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 1yut_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 1 M HA 0.000 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 1.114 123.915 122.820 -0.033 0.000 2.521 2 A HA 0.156 4.434 4.320 -0.070 0.000 0.298 2 A C -1.048 176.517 177.584 -0.031 0.000 1.044 2 A CA -0.085 51.925 52.037 -0.045 0.000 0.911 2 A CB 0.904 19.881 19.000 -0.038 0.000 1.376 2 A HN -0.079 8.056 8.150 -0.025 0.000 0.392 3 A N 1.333 124.131 122.820 -0.036 0.000 1.463 3 A HA -0.199 4.105 4.320 -0.025 0.000 0.231 3 A C -0.370 177.206 177.584 -0.013 0.000 1.159 3 A CA 0.439 52.461 52.037 -0.024 0.000 0.916 3 A CB -0.052 18.934 19.000 -0.024 0.000 1.047 3 A HN 0.103 8.225 8.150 -0.047 0.000 0.190 4 E N 2.977 123.170 120.200 -0.012 0.000 2.869 4 E HA 0.118 4.466 4.350 -0.003 0.000 0.258 4 E C -1.123 175.473 176.600 -0.006 0.000 1.354 4 E CA -1.249 55.147 56.400 -0.007 0.000 1.065 4 E CB 0.548 30.244 29.700 -0.007 0.000 1.215 4 E HN 0.061 8.412 8.360 -0.016 0.000 0.659 5 P HA 0.038 4.458 4.420 0.000 0.000 0.274 5 P C -1.852 175.446 177.300 -0.003 0.000 1.256 5 P CA 0.137 63.236 63.100 -0.002 0.000 0.795 5 P CB 0.606 32.306 31.700 0.000 0.000 1.038 6 L N -1.578 119.644 121.223 -0.001 0.000 2.422 6 L HA 0.358 4.859 4.340 -0.004 -0.163 0.264 6 L C 0.012 176.883 176.870 0.002 0.000 0.984 6 L CA -1.334 53.505 54.840 -0.001 0.000 0.819 6 L CB 3.488 45.548 42.059 0.002 0.000 1.330 6 L HN 0.025 8.256 8.230 0.002 0.000 0.410 7 T N 1.856 116.411 114.554 0.001 0.000 2.771 7 T HA 0.083 4.435 4.350 0.003 0.000 0.290 7 T C 0.428 175.132 174.700 0.006 0.000 1.005 7 T CA -1.315 60.787 62.100 0.003 0.000 0.944 7 T CB 2.682 71.550 68.868 0.001 0.000 1.147 7 T HN 0.675 9.391 8.240 -0.001 -0.476 0.534 8 E N 1.730 121.934 120.200 0.007 0.000 2.035 8 E HA -0.330 4.027 4.350 0.011 0.000 0.204 8 E C 2.675 179.283 176.600 0.013 0.000 1.025 8 E CA 4.163 60.569 56.400 0.010 0.000 0.835 8 E CB -0.338 29.368 29.700 0.010 0.000 0.764 8 E HN 0.439 8.802 8.360 0.006 0.000 0.457 9 L N -2.155 119.075 121.223 0.012 0.000 2.083 9 L HA -0.193 4.159 4.340 0.020 0.000 0.209 9 L C 2.403 179.282 176.870 0.016 0.000 1.083 9 L CA 3.231 58.080 54.840 0.016 0.000 0.752 9 L CB -0.180 41.888 42.059 0.015 0.000 0.899 9 L HN 0.199 8.435 8.230 0.010 0.000 0.433 10 E N -0.930 119.275 120.200 0.009 0.000 2.085 10 E HA -0.403 3.948 4.350 0.002 0.000 0.194 10 E C 2.641 179.248 176.600 0.010 0.000 0.994 10 E CA 3.486 59.889 56.400 0.005 0.000 0.801 10 E CB -0.524 29.175 29.700 -0.002 0.000 0.743 10 E HN 0.343 8.697 8.360 0.006 0.010 0.453 11 E N -0.672 119.536 120.200 0.013 0.000 2.038 11 E HA -0.352 4.008 4.350 0.016 0.000 0.195 11 E C 2.662 179.277 176.600 0.025 0.000 1.000 11 E CA 3.103 59.513 56.400 0.018 0.000 0.803 11 E CB -0.211 29.499 29.700 0.017 0.000 0.750 11 E HN 0.420 8.606 8.360 0.011 0.181 0.448 12 S N -0.988 114.729 115.700 0.027 0.000 2.453 12 S HA -0.165 4.326 4.470 0.036 0.000 0.231 12 S C 2.420 177.047 174.600 0.046 0.000 1.005 12 S CA 3.255 61.476 58.200 0.035 0.000 0.949 12 S CB -0.038 63.181 63.200 0.031 0.000 0.774 12 S HN 0.026 8.350 8.310 0.023 0.000 0.510 13 I N -1.239 119.357 120.570 0.044 0.000 2.500 13 I HA -0.138 4.079 4.170 0.079 0.000 0.252 13 I C 1.337 177.483 176.117 0.049 0.000 1.142 13 I CA 2.489 63.822 61.300 0.055 0.000 1.451 13 I CB -0.567 37.459 38.000 0.043 0.000 1.093 13 I HN 0.077 8.292 8.210 0.033 0.015 0.430 14 E N 0.919 121.139 120.200 0.034 0.000 2.038 14 E HA -0.389 3.975 4.350 0.024 0.000 0.195 14 E C 2.295 178.925 176.600 0.050 0.000 1.000 14 E CA 3.129 59.548 56.400 0.031 0.000 0.803 14 E CB -0.535 29.176 29.700 0.019 0.000 0.750 14 E HN -0.213 8.076 8.360 0.027 0.087 0.448 15 T N -0.190 114.395 114.554 0.052 0.000 2.737 15 T HA -0.316 4.072 4.350 0.062 0.000 0.269 15 T C 1.739 176.488 174.700 0.083 0.000 1.040 15 T CA 4.804 66.941 62.100 0.062 0.000 1.142 15 T CB -0.232 68.667 68.868 0.052 0.000 0.861 15 T HN 0.146 8.412 8.240 0.043 0.000 0.456 16 V N -2.826 117.140 119.914 0.086 0.000 2.453 16 V HA -0.197 3.985 4.120 0.104 0.000 0.247 16 V C 1.041 177.224 176.094 0.147 0.000 1.048 16 V CA 3.353 65.719 62.300 0.110 0.000 1.049 16 V CB -0.649 31.238 31.823 0.106 0.000 0.672 16 V HN -0.594 7.622 8.190 0.077 0.020 0.457 17 V N 1.542 121.525 119.914 0.114 0.000 2.295 17 V HA -0.501 3.654 4.120 0.058 0.000 0.246 17 V C 1.900 178.126 176.094 0.219 0.000 1.049 17 V CA 4.479 66.848 62.300 0.115 0.000 1.024 17 V CB -1.271 30.577 31.823 0.042 0.000 0.648 17 V HN -0.119 8.016 8.190 0.089 0.108 0.447 18 T N 0.587 115.225 114.554 0.140 0.000 2.720 18 T HA -0.405 4.046 4.350 0.168 0.000 0.268 18 T C 1.841 176.675 174.700 0.224 0.000 1.037 18 T CA 4.970 67.168 62.100 0.163 0.000 1.144 18 T CB -0.256 68.678 68.868 0.110 0.000 0.864 18 T HN 0.421 8.785 8.240 0.095 -0.067 0.444 19 T N 4.669 119.342 114.554 0.198 0.000 2.652 19 T HA -0.410 4.094 4.350 0.257 0.000 0.267 19 T C 1.402 176.236 174.700 0.223 0.000 1.039 19 T CA 4.851 67.078 62.100 0.212 0.000 1.153 19 T CB -0.020 68.925 68.868 0.129 0.000 0.863 19 T HN -0.387 7.950 8.240 0.162 0.000 0.428 20 F N 3.435 123.370 119.950 -0.026 0.000 2.045 20 F HA -0.534 3.757 4.527 -0.392 0.000 0.297 20 F C 0.729 176.505 175.800 -0.041 0.000 1.114 20 F CA 3.666 61.535 58.000 -0.218 0.000 1.207 20 F CB -0.149 38.643 39.000 -0.346 0.000 0.964 20 F HN 0.220 8.586 8.300 0.292 0.109 0.486 21 F N -0.246 119.575 119.950 -0.216 0.000 2.075 21 F HA -0.383 3.653 4.527 -0.818 0.000 0.297 21 F C 2.002 177.673 175.800 -0.215 0.000 1.113 21 F CA 2.910 60.705 58.000 -0.341 0.000 1.218 21 F CB 0.450 39.466 39.000 0.026 0.000 0.984 21 F HN 0.508 8.979 8.300 0.464 0.108 0.472 22 T N 0.215 114.866 114.554 0.161 0.000 2.720 22 T HA -0.520 3.809 4.350 -0.034 0.000 0.268 22 T C 1.882 176.529 174.700 -0.089 0.000 1.037 22 T CA 4.120 66.237 62.100 0.030 0.000 1.144 22 T CB -0.489 68.430 68.868 0.084 0.000 0.864 22 T HN 0.305 8.707 8.240 0.269 0.000 0.444 23 F N 1.135 120.987 119.950 -0.164 0.000 2.084 23 F HA -0.329 4.113 4.527 -0.142 0.000 0.296 23 F C 2.443 178.077 175.800 -0.278 0.000 1.111 23 F CA 3.494 61.377 58.000 -0.196 0.000 1.224 23 F CB -0.579 38.305 39.000 -0.194 0.000 0.991 23 F HN -0.549 7.952 8.300 0.335 0.000 0.471 24 A N -1.470 121.203 122.820 -0.245 0.000 2.076 24 A HA -0.204 4.113 4.320 -0.303 -0.179 0.220 24 A C 1.028 178.406 177.584 -0.343 0.000 1.160 24 A CA 2.156 53.947 52.037 -0.411 0.000 0.653 24 A CB -0.634 17.844 19.000 -0.871 0.000 0.801 24 A HN 0.413 8.283 8.150 -0.289 0.107 0.455 25 R N -3.373 116.915 120.500 -0.353 0.000 2.159 25 R HA -0.345 3.779 4.340 -0.359 0.000 0.237 25 R C 1.381 177.556 176.300 -0.208 0.000 1.131 25 R CA 2.024 57.932 56.100 -0.319 0.000 0.982 25 R CB -0.650 29.452 30.300 -0.330 0.000 0.868 25 R HN -0.298 7.722 8.270 -0.348 0.042 0.453 26 Q N -1.396 118.302 119.800 -0.171 0.000 1.985 26 Q HA -0.245 4.010 4.340 -0.142 0.000 0.207 26 Q C 1.785 177.728 176.000 -0.094 0.000 0.996 26 Q CA 2.837 58.563 55.803 -0.128 0.000 0.851 26 Q CB 0.150 28.829 28.738 -0.099 0.000 0.921 26 Q HN -0.099 7.913 8.270 -0.180 0.150 0.418 27 E N -2.109 118.048 120.200 -0.072 0.000 2.033 27 E HA 0.000 4.324 4.350 -0.043 0.000 0.194 27 E C 0.629 177.201 176.600 -0.048 0.000 0.960 27 E CA 0.319 56.691 56.400 -0.046 0.000 0.842 27 E CB 0.834 30.521 29.700 -0.021 0.000 0.816 27 E HN 0.247 9.017 8.360 -0.073 -0.453 0.468 28 G N -1.461 107.314 108.800 -0.041 0.000 2.477 28 G HA2 0.084 4.018 3.960 -0.044 0.000 0.304 28 G HA3 0.084 4.029 3.960 -0.025 0.000 0.304 28 G C -1.815 173.041 174.900 -0.072 0.000 1.175 28 G CA -0.648 44.426 45.100 -0.044 0.000 0.907 28 G HN -0.158 8.111 8.290 -0.035 0.000 0.509 29 R N -0.832 119.622 120.500 -0.076 0.000 1.972 29 R HA -0.369 3.929 4.340 -0.070 0.000 0.357 29 R C 0.946 177.165 176.300 -0.136 0.000 1.200 29 R CA 0.558 56.615 56.100 -0.072 0.000 1.089 29 R CB 0.396 30.686 30.300 -0.015 0.000 3.139 29 R HN 0.212 8.446 8.270 -0.061 0.000 0.492 30 K N 2.612 122.877 120.400 -0.225 0.000 2.063 30 K HA -0.341 3.860 4.320 -0.447 -0.149 0.208 30 K C 0.385 176.854 176.600 -0.220 0.000 1.048 30 K CA 2.830 58.868 56.287 -0.415 0.000 0.928 30 K CB -0.271 31.730 32.500 -0.833 0.000 0.713 30 K HN 0.433 8.557 8.250 -0.210 0.000 0.442 31 D N -3.162 117.281 120.400 0.072 0.000 2.351 31 D HA -0.149 4.908 4.640 0.696 0.000 0.216 31 D C -0.581 175.911 176.300 0.321 0.000 0.968 31 D CA 1.936 56.175 54.000 0.399 0.000 0.899 31 D CB -0.403 40.648 40.800 0.418 0.000 0.907 31 D HN 0.190 8.592 8.370 0.053 0.000 0.514 32 S N -5.353 110.401 115.700 0.090 0.000 2.538 32 S HA 0.202 4.886 4.470 0.199 -0.094 0.288 32 S C -0.917 173.654 174.600 -0.048 0.000 1.108 32 S CA -1.577 56.680 58.200 0.095 0.000 0.971 32 S CB 3.033 66.309 63.200 0.127 0.000 1.041 32 S HN -0.834 7.413 8.310 -0.006 0.059 0.483 33 L N 3.956 125.177 121.223 -0.003 0.000 2.416 33 L HA 0.201 4.615 4.340 -0.165 -0.173 0.272 33 L C -0.411 176.531 176.870 0.120 0.000 1.161 33 L CA 0.039 54.873 54.840 -0.010 0.000 0.845 33 L CB 0.021 42.124 42.059 0.073 0.000 1.119 33 L HN 0.685 9.001 8.230 0.144 0.000 0.464 34 S N 3.008 118.759 115.700 0.086 0.000 2.648 34 S HA 0.326 4.859 4.470 0.106 0.000 0.305 34 S C -0.598 174.085 174.600 0.139 0.000 1.094 34 S CA -1.331 56.925 58.200 0.094 0.000 0.983 34 S CB 2.915 66.134 63.200 0.032 0.000 1.101 34 S HN 0.719 9.416 8.310 0.022 -0.374 0.514 35 V N 2.658 122.638 119.914 0.111 0.000 3.021 35 V HA 0.120 4.352 4.120 0.187 0.000 0.385 35 V C -1.263 174.885 176.094 0.089 0.000 1.303 35 V CA -1.485 60.886 62.300 0.118 0.000 1.471 35 V CB -0.253 31.611 31.823 0.069 0.000 1.419 35 V HN 0.258 8.495 8.190 0.080 0.000 0.551 36 N N 1.386 120.140 118.700 0.089 0.000 2.635 36 N HA 0.132 4.932 4.740 0.101 0.000 0.252 36 N C -1.450 174.109 175.510 0.081 0.000 1.589 36 N CA 0.378 53.477 53.050 0.081 0.000 0.828 36 N CB 1.003 39.518 38.487 0.047 0.000 1.403 36 N HN 0.196 8.923 8.380 0.082 -0.298 0.518 37 E N -1.347 118.927 120.200 0.123 0.000 3.293 37 E HA 0.050 4.500 4.350 0.166 0.000 0.218 37 E C -0.033 176.667 176.600 0.167 0.000 1.112 37 E CA 0.565 57.045 56.400 0.133 0.000 1.642 37 E CB 1.156 30.877 29.700 0.035 0.000 1.630 37 E HN -0.418 8.038 8.360 0.160 0.000 0.820 38 F N 1.376 121.365 119.950 0.065 0.000 2.046 38 F HA -0.424 4.143 4.527 0.066 0.000 0.297 38 F C 1.287 177.119 175.800 0.054 0.000 1.123 38 F CA 4.782 62.822 58.000 0.066 0.000 1.199 38 F CB 0.363 39.411 39.000 0.081 0.000 0.972 38 F HN 0.472 8.941 8.300 0.283 0.000 0.474 39 K N -1.067 119.536 120.400 0.339 0.000 2.097 39 K HA -0.454 4.007 4.320 0.235 0.000 0.206 39 K C 2.191 178.893 176.600 0.171 0.000 1.049 39 K CA 4.251 60.665 56.287 0.212 0.000 0.933 39 K CB -0.383 32.192 32.500 0.126 0.000 0.717 39 K HN 0.439 8.872 8.250 0.305 0.000 0.442 40 E N -0.841 119.468 120.200 0.182 0.000 2.085 40 E HA -0.364 4.090 4.350 0.174 0.000 0.194 40 E C 2.514 179.245 176.600 0.218 0.000 0.994 40 E CA 2.902 59.433 56.400 0.218 0.000 0.801 40 E CB -0.475 29.384 29.700 0.266 0.000 0.743 40 E HN -0.118 8.352 8.360 0.189 0.003 0.453 41 L N -0.311 120.941 121.223 0.049 0.000 2.056 41 L HA -0.204 3.651 4.340 -0.809 0.000 0.207 41 L C 1.447 178.223 176.870 -0.157 0.000 1.078 41 L CA 3.483 58.091 54.840 -0.386 0.000 0.749 41 L CB -0.038 41.668 42.059 -0.588 0.000 0.901 41 L HN -0.063 8.078 8.230 0.096 0.146 0.433 42 V N -3.544 116.384 119.914 0.023 0.000 2.379 42 V HA -0.372 3.759 4.120 0.017 0.000 0.245 42 V C 1.921 178.045 176.094 0.050 0.000 1.044 42 V CA 4.089 66.424 62.300 0.059 0.000 1.036 42 V CB -1.248 30.659 31.823 0.140 0.000 0.664 42 V HN 0.012 8.267 8.190 0.109 0.000 0.453 43 T N 1.451 116.049 114.554 0.073 0.000 2.652 43 T HA -0.343 4.043 4.350 0.060 0.000 0.267 43 T C 1.784 176.528 174.700 0.073 0.000 1.039 43 T CA 4.461 66.605 62.100 0.072 0.000 1.153 43 T CB -0.114 68.805 68.868 0.084 0.000 0.863 43 T HN 0.029 8.326 8.240 0.095 0.000 0.428 44 Q N -0.175 119.683 119.800 0.097 0.000 2.013 44 Q HA -0.152 4.252 4.340 0.107 0.000 0.195 44 Q C 1.520 177.567 176.000 0.079 0.000 0.974 44 Q CA 2.501 58.379 55.803 0.125 0.000 0.826 44 Q CB 0.453 29.346 28.738 0.258 0.000 0.895 44 Q HN 0.041 8.263 8.270 0.114 0.116 0.448 45 Q N -1.924 117.879 119.800 0.005 0.000 2.089 45 Q HA -0.024 4.331 4.340 0.025 0.000 0.195 45 Q C 2.249 178.235 176.000 -0.024 0.000 0.963 45 Q CA 2.171 57.947 55.803 -0.044 0.000 0.834 45 Q CB 0.517 29.111 28.738 -0.239 0.000 0.906 45 Q HN -0.180 7.949 8.270 -0.056 0.108 0.452 46 L N -2.812 118.391 121.223 -0.034 0.000 2.418 46 L HA 0.258 4.595 4.340 -0.005 0.000 0.218 46 L C -0.406 176.481 176.870 0.028 0.000 1.125 46 L CA 0.797 55.632 54.840 -0.007 0.000 0.835 46 L CB -2.901 39.148 42.059 -0.016 0.000 0.953 46 L HN -0.151 8.043 8.230 -0.061 0.000 0.454 47 P HA -0.267 4.224 4.420 0.032 -0.052 0.216 47 P C 1.118 178.452 177.300 0.056 0.000 1.153 47 P CA 2.921 66.051 63.100 0.049 0.000 0.858 47 P CB -0.748 30.988 31.700 0.060 0.000 0.789 48 H N -1.548 117.523 119.070 0.002 0.000 2.353 48 H HA -0.237 4.319 4.556 0.001 0.000 0.300 48 H C 1.909 177.233 175.328 -0.006 0.000 1.090 48 H CA 2.541 58.589 56.048 -0.001 0.000 1.327 48 H CB 0.106 29.869 29.762 0.000 0.000 1.383 48 H HN -0.107 8.283 8.280 0.184 0.000 0.508 49 L N -1.244 119.931 121.223 -0.080 0.000 2.022 49 L HA -0.087 4.124 4.340 -0.215 0.000 0.204 49 L C 0.820 177.624 176.870 -0.111 0.000 1.076 49 L CA 1.815 56.584 54.840 -0.118 0.000 0.749 49 L CB 1.032 43.077 42.059 -0.023 0.000 0.903 49 L HN -0.163 7.970 8.230 0.039 0.120 0.439 50 L N -1.311 119.876 121.223 -0.059 0.000 2.384 50 L HA 0.032 4.336 4.340 -0.060 0.000 0.258 50 L C -0.653 176.191 176.870 -0.044 0.000 1.266 50 L CA -1.021 53.791 54.840 -0.047 0.000 1.162 50 L CB -1.651 40.397 42.059 -0.017 0.000 1.375 50 L HN -0.229 7.981 8.230 -0.034 0.000 0.420 51 K N 2.192 122.547 120.400 -0.076 0.000 2.652 51 K HA -0.024 4.355 4.320 -0.046 -0.086 0.239 51 K C -0.622 175.953 176.600 -0.042 0.000 1.235 51 K CA -0.577 55.671 56.287 -0.065 0.000 1.191 51 K CB -2.136 30.303 32.500 -0.101 0.000 1.348 51 K HN 0.054 8.163 8.250 -0.106 0.078 0.239 52 D N -0.377 120.007 120.400 -0.027 0.000 4.049 52 D HA -0.068 4.563 4.640 -0.015 0.000 0.241 52 D C -0.563 175.733 176.300 -0.007 0.000 1.472 52 D CA 0.644 54.633 54.000 -0.019 0.000 0.879 52 D CB -0.079 40.704 40.800 -0.027 0.000 1.386 52 D HN -0.061 8.174 8.370 -0.022 0.122 0.813 53 V N -2.006 117.912 119.914 0.006 0.000 2.469 53 V HA -0.237 3.903 4.120 0.034 0.000 0.251 53 V C 1.427 177.530 176.094 0.016 0.000 1.064 53 V CA 2.359 64.672 62.300 0.023 0.000 1.066 53 V CB -0.327 31.516 31.823 0.033 0.000 0.667 53 V HN -0.564 7.628 8.190 0.003 0.000 0.461 54 G N 0.256 109.060 108.800 0.007 0.000 2.552 54 G HA2 -0.357 3.608 3.960 0.009 0.000 0.216 54 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.216 54 G C 0.405 175.301 174.900 -0.006 0.000 1.240 54 G CA 1.981 47.082 45.100 0.003 0.000 0.796 54 G HN -0.069 8.199 8.290 0.004 0.024 0.568 55 S N 1.672 117.363 115.700 -0.016 0.000 2.767 55 S HA 0.169 4.624 4.470 -0.025 0.000 0.253 55 S C 1.154 175.728 174.600 -0.043 0.000 1.082 55 S CA -1.844 56.339 58.200 -0.027 0.000 1.148 55 S CB -1.123 62.061 63.200 -0.027 0.000 0.808 55 S HN 0.137 8.879 8.310 -0.015 -0.441 0.466 56 L N 3.234 124.432 121.223 -0.041 0.000 2.034 56 L HA -0.323 3.970 4.340 -0.078 0.000 0.217 56 L C 0.872 177.666 176.870 -0.127 0.000 1.077 56 L CA 3.690 58.484 54.840 -0.077 0.000 0.769 56 L CB -0.636 41.399 42.059 -0.040 0.000 0.890 56 L HN -0.674 7.439 8.230 -0.022 0.104 0.435 57 D N -1.871 118.474 120.400 -0.092 0.000 2.170 57 D HA -0.467 4.107 4.640 -0.110 0.000 0.193 57 D C 2.131 178.374 176.300 -0.095 0.000 1.004 57 D CA 4.040 57.986 54.000 -0.091 0.000 0.860 57 D CB -0.687 40.081 40.800 -0.053 0.000 0.931 57 D HN 0.275 8.611 8.370 -0.062 -0.003 0.448 58 E N -0.326 119.826 120.200 -0.079 0.000 2.051 58 E HA -0.436 3.878 4.350 -0.060 0.000 0.192 58 E C 2.167 178.711 176.600 -0.094 0.000 0.991 58 E CA 3.056 59.414 56.400 -0.071 0.000 0.799 58 E CB -0.150 29.518 29.700 -0.054 0.000 0.748 58 E HN -0.318 7.876 8.360 -0.070 0.124 0.449 59 K N -0.443 119.886 120.400 -0.118 0.000 2.032 59 K HA -0.346 3.909 4.320 -0.109 0.000 0.209 59 K C 2.202 178.677 176.600 -0.208 0.000 1.048 59 K CA 3.223 59.422 56.287 -0.146 0.000 0.927 59 K CB -0.457 31.954 32.500 -0.149 0.000 0.712 59 K HN -0.098 7.978 8.250 -0.118 0.104 0.441 60 M N 0.260 119.685 119.600 -0.291 0.000 2.073 60 M HA -0.463 3.744 4.480 -0.455 0.000 0.258 60 M C 1.059 177.265 176.300 -0.157 0.000 1.070 60 M CA 3.156 58.264 55.300 -0.320 0.000 1.103 60 M CB -0.460 31.950 32.600 -0.316 0.000 1.321 60 M HN 0.333 8.347 8.290 -0.272 0.113 0.405 61 K N -1.454 118.881 120.400 -0.109 0.000 2.063 61 K HA -0.431 3.859 4.320 -0.049 0.000 0.208 61 K C 2.300 178.870 176.600 -0.049 0.000 1.048 61 K CA 3.607 59.857 56.287 -0.062 0.000 0.928 61 K CB -0.056 32.414 32.500 -0.050 0.000 0.713 61 K HN 0.186 8.260 8.250 -0.116 0.106 0.442 62 S N -0.200 115.464 115.700 -0.061 0.000 2.382 62 S HA -0.282 4.169 4.470 -0.031 0.000 0.228 62 S C 2.190 176.770 174.600 -0.034 0.000 1.027 62 S CA 3.709 61.882 58.200 -0.045 0.000 0.991 62 S CB -0.197 62.971 63.200 -0.054 0.000 0.823 62 S HN -0.120 8.075 8.310 -0.079 0.067 0.469 63 L N 1.659 122.852 121.223 -0.049 0.000 2.007 63 L HA -0.345 3.994 4.340 -0.001 0.000 0.205 63 L C 1.659 178.547 176.870 0.029 0.000 1.073 63 L CA 3.094 57.927 54.840 -0.012 0.000 0.744 63 L CB 0.116 42.158 42.059 -0.028 0.000 0.898 63 L HN 0.156 8.140 8.230 -0.088 0.194 0.435 64 D N -2.780 117.631 120.400 0.018 0.000 2.354 64 D HA -0.242 4.609 4.640 0.089 -0.157 0.216 64 D C 2.469 178.801 176.300 0.053 0.000 0.970 64 D CA 2.851 56.881 54.000 0.049 0.000 0.905 64 D CB 0.220 41.038 40.800 0.029 0.000 0.903 64 D HN -0.076 8.280 8.370 -0.023 0.000 0.508 65 V N -3.296 116.641 119.914 0.038 0.000 2.592 65 V HA -0.385 3.745 4.120 0.016 0.000 0.262 65 V C 0.714 176.827 176.094 0.031 0.000 1.108 65 V CA 2.459 64.775 62.300 0.027 0.000 1.121 65 V CB -0.733 31.105 31.823 0.025 0.000 0.689 65 V HN -0.667 7.418 8.190 0.031 0.124 0.479 66 N N -0.623 118.103 118.700 0.043 0.000 2.272 66 N HA -0.288 4.473 4.740 0.034 0.000 0.185 66 N C 0.430 175.961 175.510 0.035 0.000 1.014 66 N CA 0.879 53.953 53.050 0.041 0.000 0.870 66 N CB -0.377 38.140 38.487 0.051 0.000 0.975 66 N HN -0.128 8.209 8.380 0.054 0.076 0.433 67 Q N -4.100 115.721 119.800 0.035 0.000 2.460 67 Q HA -0.365 4.085 4.340 0.025 -0.096 0.248 67 Q C 0.392 176.411 176.000 0.032 0.000 0.847 67 Q CA 1.440 57.259 55.803 0.027 0.000 1.214 67 Q CB -1.050 27.697 28.738 0.016 0.000 1.523 67 Q HN -0.109 8.128 8.270 0.042 0.058 0.602 68 D N -2.032 118.393 120.400 0.043 0.000 2.309 68 D HA -0.204 4.458 4.640 0.037 0.000 0.212 68 D C 0.310 176.639 176.300 0.048 0.000 0.968 68 D CA 1.335 55.363 54.000 0.046 0.000 0.882 68 D CB -0.382 40.451 40.800 0.055 0.000 0.918 68 D HN 0.017 8.766 8.370 0.050 -0.349 0.503 69 S N -2.861 112.870 115.700 0.051 0.000 3.261 69 S HA -0.361 4.139 4.470 0.049 0.000 0.287 69 S C -1.231 173.415 174.600 0.077 0.000 1.281 69 S CA 2.192 60.424 58.200 0.053 0.000 1.053 69 S CB -1.010 62.211 63.200 0.035 0.000 1.251 69 S HN 0.086 8.813 8.310 0.053 -0.385 0.659 70 E N 0.979 121.234 120.200 0.091 0.000 2.105 70 E HA -0.005 4.524 4.350 0.115 -0.110 0.285 70 E C -0.560 176.138 176.600 0.163 0.000 1.055 70 E CA -0.743 55.728 56.400 0.119 0.000 0.843 70 E CB 0.738 30.505 29.700 0.113 0.000 1.067 70 E HN -0.086 8.675 8.360 0.085 -0.349 0.398 71 L N 6.782 128.136 121.223 0.218 0.000 2.515 71 L HA 0.065 4.868 4.340 0.264 -0.305 0.281 71 L C -0.432 176.640 176.870 0.337 0.000 1.131 71 L CA -0.659 54.370 54.840 0.315 0.000 0.905 71 L CB -2.115 40.253 42.059 0.514 0.000 1.246 71 L HN 0.655 9.013 8.230 0.214 0.000 0.463 72 K N 5.611 126.192 120.400 0.302 0.000 2.117 72 K HA 0.062 4.557 4.320 0.292 0.000 0.240 72 K C 0.170 177.003 176.600 0.389 0.000 1.031 72 K CA -0.676 55.794 56.287 0.306 0.000 0.909 72 K CB 1.730 34.373 32.500 0.239 0.000 1.097 72 K HN 0.612 9.474 8.250 0.255 -0.458 0.492 73 F N 3.992 124.099 119.950 0.262 0.000 2.661 73 F HA -0.021 4.665 4.527 0.265 0.000 0.356 73 F C -0.634 175.243 175.800 0.129 0.000 1.244 73 F CA -1.000 57.131 58.000 0.218 0.000 1.290 73 F CB -1.192 37.925 39.000 0.194 0.000 1.677 73 F HN 0.247 8.838 8.300 0.486 0.000 0.649 74 N N 1.110 120.040 118.700 0.384 0.000 3.312 74 N HA -0.248 4.735 4.740 0.405 0.000 0.248 74 N C -1.558 174.112 175.510 0.267 0.000 1.126 74 N CA 0.469 53.710 53.050 0.319 0.000 0.690 74 N CB -1.133 37.465 38.487 0.186 0.000 1.126 74 N HN 0.352 8.896 8.380 0.380 0.064 0.570 75 E N -0.805 119.562 120.200 0.278 0.000 2.057 75 E HA -0.126 4.343 4.350 0.199 0.000 0.191 75 E C 0.831 177.583 176.600 0.252 0.000 0.959 75 E CA 2.100 58.644 56.400 0.239 0.000 0.828 75 E CB 0.536 30.364 29.700 0.214 0.000 0.800 75 E HN 0.041 8.471 8.360 0.330 0.128 0.460 76 Y N 1.278 121.728 120.300 0.251 0.000 2.062 76 Y HA -0.499 4.290 4.550 0.398 0.000 0.273 76 Y C 1.123 177.122 175.900 0.165 0.000 1.206 76 Y CA 3.481 61.742 58.100 0.269 0.000 1.125 76 Y CB -0.280 38.327 38.460 0.245 0.000 0.951 76 Y HN -0.245 8.310 8.280 0.460 0.000 0.501 77 W N -1.603 119.501 121.300 -0.327 0.000 2.292 77 W HA -0.519 3.798 4.660 -0.572 0.000 0.304 77 W C 1.840 178.154 176.519 -0.342 0.000 1.228 77 W CA 3.961 61.078 57.345 -0.382 0.000 1.241 77 W CB -0.357 29.038 29.460 -0.108 0.000 1.142 77 W HN -0.042 8.352 8.180 0.366 0.006 0.520 78 R N -1.870 118.378 120.500 -0.419 0.000 2.165 78 R HA -0.598 3.336 4.340 -0.677 0.000 0.254 78 R C 2.213 178.175 176.300 -0.564 0.000 1.153 78 R CA 3.210 59.012 56.100 -0.497 0.000 0.971 78 R CB -0.672 29.533 30.300 -0.159 0.000 0.878 78 R HN -0.418 7.811 8.270 -0.026 0.026 0.449 79 L N -0.545 120.386 121.223 -0.487 0.000 1.997 79 L HA -0.358 3.851 4.340 -0.218 0.000 0.216 79 L C 1.453 178.074 176.870 -0.415 0.000 1.074 79 L CA 3.462 58.086 54.840 -0.359 0.000 0.763 79 L CB -0.157 41.728 42.059 -0.289 0.000 0.890 79 L HN 0.193 8.010 8.230 -0.496 0.116 0.434 80 I N -3.335 116.885 120.570 -0.582 0.000 2.335 80 I HA -0.511 3.488 4.170 -0.285 0.000 0.251 80 I C 1.723 177.571 176.117 -0.449 0.000 1.129 80 I CA 3.642 64.674 61.300 -0.446 0.000 1.402 80 I CB -0.644 37.111 38.000 -0.409 0.000 1.069 80 I HN -0.013 7.604 8.210 -0.807 0.109 0.424 81 G N -0.383 108.025 108.800 -0.653 0.000 2.402 81 G HA2 -0.301 3.389 3.960 -0.451 0.000 0.216 81 G HA3 -0.301 3.315 3.960 -0.663 -0.054 0.216 81 G C 1.186 175.906 174.900 -0.299 0.000 1.162 81 G CA 2.097 46.881 45.100 -0.526 0.000 0.777 81 G HN 0.022 7.641 8.290 -0.866 0.151 0.539 82 E N 2.755 122.789 120.200 -0.276 0.000 2.047 82 E HA -0.259 4.001 4.350 -0.151 0.000 0.191 82 E C 2.676 179.190 176.600 -0.142 0.000 0.987 82 E CA 3.048 59.342 56.400 -0.176 0.000 0.799 82 E CB -0.192 29.415 29.700 -0.154 0.000 0.752 82 E HN -0.286 7.772 8.360 -0.343 0.096 0.449 83 L N -2.476 118.657 121.223 -0.149 0.000 2.012 83 L HA -0.375 3.911 4.340 -0.091 0.000 0.210 83 L C 1.997 178.808 176.870 -0.099 0.000 1.073 83 L CA 3.291 58.065 54.840 -0.110 0.000 0.748 83 L CB -1.333 40.668 42.059 -0.097 0.000 0.891 83 L HN 0.265 8.385 8.230 -0.184 0.000 0.431 84 A N -1.054 121.693 122.820 -0.123 0.000 1.873 84 A HA -0.373 3.907 4.320 -0.066 0.000 0.218 84 A C 1.901 179.442 177.584 -0.072 0.000 1.193 84 A CA 3.076 55.058 52.037 -0.092 0.000 0.629 84 A CB -0.773 18.163 19.000 -0.107 0.000 0.826 84 A HN 0.284 8.162 8.150 -0.170 0.171 0.447 85 K N -2.980 117.369 120.400 -0.084 0.000 2.062 85 K HA -0.257 4.035 4.320 -0.048 0.000 0.205 85 K C 2.309 178.876 176.600 -0.055 0.000 1.051 85 K CA 2.751 59.000 56.287 -0.062 0.000 0.941 85 K CB -0.319 32.143 32.500 -0.063 0.000 0.719 85 K HN -0.081 7.994 8.250 -0.114 0.107 0.440 86 E N 0.736 120.897 120.200 -0.065 0.000 2.108 86 E HA -0.377 4.134 4.350 -0.056 -0.195 0.203 86 E C 2.153 178.725 176.600 -0.047 0.000 1.022 86 E CA 3.156 59.520 56.400 -0.059 0.000 0.823 86 E CB -0.580 29.079 29.700 -0.069 0.000 0.744 86 E HN 0.131 8.268 8.360 -0.080 0.176 0.456 87 I N -2.541 118.004 120.570 -0.041 0.000 2.248 87 I HA -0.382 3.773 4.170 -0.026 0.000 0.248 87 I C 1.362 177.466 176.117 -0.021 0.000 1.107 87 I CA 2.807 64.091 61.300 -0.026 0.000 1.373 87 I CB 0.109 38.099 38.000 -0.017 0.000 1.055 87 I HN -0.629 7.552 8.210 -0.046 0.001 0.418 88 R N -2.340 118.146 120.500 -0.023 0.000 2.100 88 R HA -0.078 4.254 4.340 -0.014 0.000 0.220 88 R C 0.587 176.873 176.300 -0.023 0.000 1.091 88 R CA 1.651 57.739 56.100 -0.019 0.000 0.986 88 R CB 0.902 31.191 30.300 -0.018 0.000 0.888 88 R HN -0.296 7.825 8.270 -0.029 0.132 0.444 89 K N -0.186 120.197 120.400 -0.030 0.000 2.533 89 K HA 0.219 4.523 4.320 -0.026 0.000 0.207 89 K C 0.139 176.718 176.600 -0.036 0.000 1.052 89 K CA -1.748 54.521 56.287 -0.031 0.000 1.030 89 K CB -0.426 32.053 32.500 -0.034 0.000 1.522 89 K HN 0.100 8.116 8.250 -0.035 0.213 0.543 90 K N 4.453 124.834 120.400 -0.032 0.000 2.071 90 K HA -0.454 3.842 4.320 -0.041 0.000 0.217 90 K C -0.127 176.451 176.600 -0.038 0.000 1.054 90 K CA 3.746 60.012 56.287 -0.035 0.000 0.937 90 K CB 0.262 32.745 32.500 -0.028 0.000 0.719 90 K HN -0.122 8.111 8.250 -0.027 0.000 0.454 91 K N -7.877 112.503 120.400 -0.032 0.000 2.618 91 K HA 0.097 4.394 4.320 -0.037 0.000 0.205 91 K C -1.737 174.846 176.600 -0.029 0.000 1.445 91 K CA 0.369 56.637 56.287 -0.032 0.000 1.034 91 K CB 0.695 33.177 32.500 -0.029 0.000 1.209 91 K HN -0.089 8.144 8.250 -0.028 0.000 0.627 92 D N 1.335 121.719 120.400 -0.026 0.000 3.060 92 D HA 0.071 4.699 4.640 -0.020 0.000 0.245 92 D C -0.159 176.128 176.300 -0.022 0.000 1.274 92 D CA 0.018 54.005 54.000 -0.022 0.000 0.864 92 D CB -2.014 38.775 40.800 -0.019 0.000 1.073 92 D HN 0.236 8.590 8.370 -0.027 0.000 0.473 93 L N -4.567 116.641 121.223 -0.025 0.000 2.189 93 L HA 0.034 4.360 4.340 -0.023 0.000 0.199 93 L C 0.949 177.807 176.870 -0.020 0.000 1.074 93 L CA 1.063 55.888 54.840 -0.024 0.000 0.783 93 L CB 0.386 42.427 42.059 -0.031 0.000 0.955 93 L HN -0.289 7.834 8.230 -0.027 0.091 0.460 94 K N -3.102 117.285 120.400 -0.020 0.000 3.478 94 K HA -0.498 3.813 4.320 -0.015 0.000 0.200 94 K C 0.277 176.867 176.600 -0.017 0.000 0.746 94 K CA 1.782 58.059 56.287 -0.017 0.000 0.572 94 K CB -1.498 30.991 32.500 -0.019 0.000 0.767 94 K HN -0.049 8.187 8.250 -0.022 0.000 0.790 95 I N -3.285 117.277 120.570 -0.013 0.000 8.646 95 I HA -0.318 3.847 4.170 -0.009 0.000 0.126 95 I C -1.412 174.699 176.117 -0.010 0.000 1.759 95 I CA 0.780 62.073 61.300 -0.011 0.000 2.173 95 I CB 0.231 38.224 38.000 -0.011 0.000 3.690 95 I HN 0.020 8.222 8.210 -0.012 0.000 0.209 96 R N 6.129 126.624 120.500 -0.008 0.000 2.647 96 R HA 0.215 4.550 4.340 -0.008 0.000 0.260 96 R C -2.290 174.008 176.300 -0.004 0.000 1.154 96 R CA -0.380 55.716 56.100 -0.007 0.000 1.029 96 R CB 1.286 31.582 30.300 -0.007 0.000 1.262 96 R HN 0.295 8.561 8.270 -0.006 0.000 0.437 97 K N 4.712 125.111 120.400 -0.003 0.000 2.594 97 K HA 0.219 4.539 4.320 -0.001 0.000 0.262 97 K C -1.254 175.347 176.600 0.001 0.000 0.954 97 K CA -0.350 55.937 56.287 -0.001 0.000 0.917 97 K CB 1.348 33.848 32.500 0.000 0.000 1.343 97 K HN 0.678 8.926 8.250 -0.003 0.000 0.428 98 K N 0.000 120.401 120.400 0.001 0.000 2.780 98 K HA 0.000 4.322 4.320 0.003 0.000 0.191 98 K CA 0.000 56.289 56.287 0.003 0.000 0.838 98 K CB 0.000 32.501 32.500 0.002 0.000 1.064 98 K HN 0.000 8.251 8.250 0.001 0.000 0.543