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 2kk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGHMDLICMY VFKGEESFGE SIDVYGDYLI VKVGTEFLAV PKKSIKSVED DATA SEQUENCE GRIVIGEFDE EEARELGRKW LEEKSKPVTL EELKSYGFGE EGEGS 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 Q HA 0.000 4.322 4.340 -0.030 0.000 0.214 1 Q C 0.000 176.076 176.000 0.127 0.000 1.003 1 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 1 Q CB 0.000 28.817 28.738 0.133 0.000 1.108 2 G N 3.085 111.853 108.800 -0.053 0.000 2.416 2 G HA2 -0.253 3.849 3.960 -0.176 0.000 0.203 2 G HA3 -0.253 3.585 3.960 -0.203 0.000 0.203 2 G C -1.471 173.170 174.900 -0.431 0.000 1.227 2 G CA -0.429 44.552 45.100 -0.199 0.000 1.041 2 G HN 0.192 8.391 8.290 -0.153 0.000 0.546 3 H N -1.377 117.656 119.070 -0.061 0.000 2.943 3 H HA 0.486 5.112 4.556 -0.018 -0.081 0.323 3 H C -0.968 174.338 175.328 -0.037 0.000 1.296 3 H CA -0.964 55.065 56.048 -0.033 0.000 1.155 3 H CB 3.786 33.537 29.762 -0.018 0.000 1.882 3 H HN 0.087 8.302 8.280 -0.109 0.000 0.553 4 M N -0.754 118.934 119.600 0.147 0.000 2.363 4 M HA 0.123 4.630 4.480 0.045 0.000 0.280 4 M C -0.404 175.935 176.300 0.065 0.000 1.182 4 M CA -1.547 53.797 55.300 0.074 0.000 0.974 4 M CB 0.809 33.448 32.600 0.066 0.000 1.452 4 M HN 0.021 8.700 8.290 0.197 -0.271 0.507 5 D N -3.454 116.976 120.400 0.049 0.000 2.699 5 D HA -0.343 4.321 4.640 0.039 0.000 0.239 5 D C 0.446 176.753 176.300 0.012 0.000 1.136 5 D CA 1.221 55.249 54.000 0.046 0.000 0.668 5 D CB -1.366 39.493 40.800 0.098 0.000 1.060 5 D HN 0.399 8.795 8.370 0.044 0.000 0.429 6 L N -3.102 118.120 121.223 -0.001 0.000 2.376 6 L HA -0.226 4.104 4.340 -0.017 0.000 0.219 6 L C 1.496 178.348 176.870 -0.030 0.000 1.133 6 L CA 1.088 55.916 54.840 -0.020 0.000 0.816 6 L CB 0.041 42.078 42.059 -0.037 0.000 0.933 6 L HN -0.153 8.080 8.230 0.004 0.000 0.449 7 I N -1.136 119.417 120.570 -0.028 0.000 2.315 7 I HA -0.181 3.974 4.170 -0.025 0.000 0.248 7 I C -0.902 175.173 176.117 -0.070 0.000 1.117 7 I CA 1.343 62.622 61.300 -0.035 0.000 1.404 7 I CB 0.250 38.237 38.000 -0.022 0.000 1.071 7 I HN -0.340 7.803 8.210 -0.017 0.056 0.419 8 C N -3.495 115.733 119.300 -0.120 0.000 3.080 8 C HA 0.240 4.601 4.460 -0.166 0.000 0.388 8 C C -1.412 173.376 174.990 -0.338 0.000 1.079 8 C CA -1.933 56.951 59.018 -0.224 0.000 1.289 8 C CB 0.777 28.348 27.740 -0.281 0.000 1.702 8 C HN -0.754 7.417 8.230 -0.099 0.000 0.516 9 M N 3.370 122.846 119.600 -0.207 0.000 2.162 9 M HA 0.143 4.786 4.480 -0.063 -0.201 0.356 9 M C -0.599 175.601 176.300 -0.166 0.000 1.303 9 M CA -0.344 54.883 55.300 -0.122 0.000 1.116 9 M CB 1.261 33.849 32.600 -0.019 0.000 1.632 9 M HN 0.137 8.342 8.290 -0.141 0.000 0.469 10 Y N 3.515 123.828 120.300 0.022 0.000 2.531 10 Y HA -0.050 4.425 4.550 -0.126 0.000 0.347 10 Y C 0.136 175.977 175.900 -0.098 0.000 1.024 10 Y CA -0.137 57.916 58.100 -0.077 0.000 1.306 10 Y CB -0.825 37.603 38.460 -0.053 0.000 1.149 10 Y HN 0.153 8.598 8.280 0.276 0.000 0.527 11 V N 5.620 125.509 119.914 -0.041 0.000 2.405 11 V HA 0.003 4.417 4.120 0.119 -0.223 0.264 11 V C -0.648 175.421 176.094 -0.042 0.000 1.048 11 V CA -0.046 62.279 62.300 0.041 0.000 0.966 11 V CB -0.837 31.050 31.823 0.108 0.000 1.015 11 V HN 0.083 8.225 8.190 -0.080 0.000 0.477 12 F N 8.560 128.597 119.950 0.145 0.000 2.404 12 F HA 0.293 5.043 4.527 0.181 -0.114 0.354 12 F C -0.742 175.115 175.800 0.095 0.000 1.122 12 F CA -1.256 56.825 58.000 0.134 0.000 1.080 12 F CB 2.146 41.194 39.000 0.080 0.000 1.131 12 F HN 0.701 9.232 8.300 0.385 0.000 0.471 13 K N 5.958 126.505 120.400 0.246 0.000 2.110 13 K HA -0.097 4.359 4.320 0.035 -0.115 0.260 13 K C 0.490 177.169 176.600 0.132 0.000 1.126 13 K CA 0.213 56.565 56.287 0.108 0.000 1.005 13 K CB -0.883 31.643 32.500 0.043 0.000 1.336 13 K HN 0.029 8.459 8.250 0.301 0.000 0.369 14 G N 8.384 117.253 108.800 0.115 0.000 3.879 14 G HA2 -0.448 3.547 3.960 0.058 0.000 0.318 14 G HA3 -0.448 3.551 3.960 0.064 0.000 0.318 14 G C -0.373 174.583 174.900 0.093 0.000 1.344 14 G CA 1.468 46.618 45.100 0.082 0.000 1.024 14 G HN 0.707 9.061 8.290 0.107 0.000 0.681 15 E N 3.220 123.478 120.200 0.096 0.000 2.364 15 E HA 0.130 4.476 4.350 -0.008 0.000 0.203 15 E C -0.069 176.652 176.600 0.201 0.000 0.888 15 E CA -0.265 56.178 56.400 0.071 0.000 0.989 15 E CB 1.563 31.280 29.700 0.028 0.000 0.985 15 E HN -0.030 8.386 8.360 0.094 0.000 0.499 16 E N 1.116 121.450 120.200 0.223 0.000 2.354 16 E HA 0.035 4.519 4.350 0.224 0.000 0.269 16 E C -0.984 175.822 176.600 0.343 0.000 1.036 16 E CA -0.563 55.984 56.400 0.245 0.000 0.876 16 E CB 0.860 30.660 29.700 0.166 0.000 1.009 16 E HN -0.765 7.699 8.360 0.174 0.000 0.416 17 S N 1.889 117.744 115.700 0.257 0.000 2.429 17 S HA -0.141 4.087 4.470 -0.404 0.000 0.292 17 S C -0.468 174.143 174.600 0.018 0.000 1.183 17 S CA 0.467 58.640 58.200 -0.046 0.000 1.088 17 S CB 0.256 63.403 63.200 -0.089 0.000 1.018 17 S HN 0.201 8.652 8.310 0.235 0.000 0.511 18 F N 10.301 130.170 119.950 -0.135 0.000 2.164 18 F HA 0.036 4.564 4.527 0.002 0.000 0.287 18 F C -0.954 174.799 175.800 -0.080 0.000 1.086 18 F CA 0.593 58.565 58.000 -0.045 0.000 1.249 18 F CB 1.725 40.734 39.000 0.016 0.000 1.059 18 F HN -0.007 8.306 8.300 0.021 0.000 0.490 19 G N -4.833 103.847 108.800 -0.200 0.000 2.474 19 G HA2 0.197 3.995 3.960 -0.269 0.000 0.234 19 G HA3 0.197 4.003 3.960 -0.393 -0.082 0.234 19 G C -3.154 171.649 174.900 -0.161 0.000 1.204 19 G CA 0.526 45.461 45.100 -0.274 0.000 0.939 19 G HN -0.533 7.721 8.290 -0.061 0.000 0.491 20 E N -1.787 118.323 120.200 -0.151 0.000 2.356 20 E HA 0.518 4.764 4.350 -0.173 0.000 0.275 20 E C -1.419 175.116 176.600 -0.108 0.000 0.904 20 E CA -1.939 54.368 56.400 -0.156 0.000 0.757 20 E CB 4.166 33.753 29.700 -0.189 0.000 1.232 20 E HN -0.245 8.012 8.360 -0.172 0.000 0.442 21 S N 2.219 117.853 115.700 -0.110 0.000 2.430 21 S HA 0.120 4.564 4.470 -0.043 0.000 0.282 21 S C -0.232 174.335 174.600 -0.055 0.000 1.186 21 S CA 0.243 58.403 58.200 -0.066 0.000 1.060 21 S CB 0.476 63.640 63.200 -0.059 0.000 0.966 21 S HN 0.345 8.562 8.310 -0.154 0.000 0.501 22 I N 4.032 124.593 120.570 -0.016 0.000 3.300 22 I HA 0.271 4.450 4.170 0.015 0.000 0.279 22 I C -1.205 174.919 176.117 0.011 0.000 1.172 22 I CA -0.697 60.621 61.300 0.030 0.000 1.431 22 I CB 1.763 39.855 38.000 0.153 0.000 1.240 22 I HN -0.094 8.108 8.210 -0.014 0.000 0.453 23 D N -1.145 119.223 120.400 -0.053 0.000 2.583 23 D HA 0.212 4.847 4.640 -0.008 0.000 0.248 23 D C -2.322 173.921 176.300 -0.094 0.000 1.209 23 D CA -0.357 53.594 54.000 -0.081 0.000 0.848 23 D CB 4.641 45.331 40.800 -0.185 0.000 1.431 23 D HN -0.616 7.712 8.370 -0.071 0.000 0.436 24 V N -0.022 119.880 119.914 -0.021 0.000 2.524 24 V HA 0.271 4.511 4.120 -0.014 -0.129 0.297 24 V C -1.688 174.474 176.094 0.113 0.000 1.035 24 V CA -0.693 61.615 62.300 0.012 0.000 0.867 24 V CB 2.206 34.032 31.823 0.005 0.000 1.004 24 V HN 0.213 8.416 8.190 0.021 0.000 0.426 25 Y N 4.586 124.855 120.300 -0.052 0.000 2.373 25 Y HA 0.336 4.917 4.550 0.052 0.000 0.336 25 Y C -0.721 175.218 175.900 0.064 0.000 0.979 25 Y CA -2.250 55.875 58.100 0.041 0.000 1.080 25 Y CB 1.961 40.493 38.460 0.121 0.000 1.190 25 Y HN 0.404 8.772 8.280 0.146 0.000 0.446 26 G N 6.924 115.662 108.800 -0.103 0.000 2.602 26 G HA2 -0.584 3.314 3.960 -0.102 0.000 0.310 26 G HA3 -0.584 3.224 3.960 -0.253 0.000 0.310 26 G C -0.501 174.213 174.900 -0.309 0.000 1.183 26 G CA 1.454 46.432 45.100 -0.203 0.000 0.979 26 G HN 0.303 8.613 8.290 0.034 0.000 0.545 27 D N 4.477 124.553 120.400 -0.540 0.000 2.427 27 D HA 0.289 4.687 4.640 -0.404 0.000 0.224 27 D C -1.266 174.492 176.300 -0.903 0.000 1.157 27 D CA 0.135 53.741 54.000 -0.657 0.000 0.828 27 D CB 0.152 40.546 40.800 -0.678 0.000 0.974 27 D HN 0.118 8.120 8.370 -0.614 0.000 0.498 28 Y N -2.389 117.703 120.300 -0.347 0.000 2.346 28 Y HA 0.414 5.021 4.550 -0.205 -0.180 0.332 28 Y C -1.867 173.907 175.900 -0.210 0.000 0.985 28 Y CA -1.902 56.021 58.100 -0.295 0.000 1.112 28 Y CB 2.422 40.653 38.460 -0.382 0.000 1.170 28 Y HN -0.182 7.716 8.280 -0.494 0.086 0.447 29 L N 4.086 125.298 121.223 -0.020 0.000 2.295 29 L HA 0.296 4.610 4.340 -0.043 0.000 0.288 29 L C -1.585 175.262 176.870 -0.038 0.000 1.079 29 L CA -0.879 53.937 54.840 -0.039 0.000 0.830 29 L CB 1.052 43.080 42.059 -0.053 0.000 1.200 29 L HN 0.497 8.709 8.230 -0.030 0.000 0.438 30 I N 7.719 128.228 120.570 -0.101 0.000 2.483 30 I HA -0.166 3.928 4.170 -0.127 0.000 0.291 30 I C -1.721 174.362 176.117 -0.057 0.000 1.112 30 I CA -0.768 60.422 61.300 -0.184 0.000 1.350 30 I CB -1.544 36.083 38.000 -0.621 0.000 1.419 30 I HN 0.010 8.152 8.210 -0.113 0.000 0.523 31 V N 9.521 129.444 119.914 0.014 0.000 2.350 31 V HA 0.213 4.507 4.120 -0.005 -0.176 0.276 31 V C -1.180 174.896 176.094 -0.031 0.000 1.028 31 V CA -1.068 61.242 62.300 0.017 0.000 0.860 31 V CB 0.948 32.838 31.823 0.111 0.000 0.990 31 V HN 0.339 8.548 8.190 0.031 0.000 0.453 32 K N 8.950 129.304 120.400 -0.077 0.000 2.338 32 K HA 0.132 4.320 4.320 -0.436 -0.130 0.290 32 K C -1.010 175.395 176.600 -0.325 0.000 1.069 32 K CA -0.910 55.217 56.287 -0.266 0.000 0.941 32 K CB -0.188 32.186 32.500 -0.210 0.000 1.023 32 K HN 0.297 8.522 8.250 -0.042 0.000 0.477 33 V N 2.714 122.395 119.914 -0.388 0.000 2.531 33 V HA 0.608 4.496 4.120 -0.386 0.000 0.301 33 V C -0.357 175.555 176.094 -0.304 0.000 1.034 33 V CA -2.089 59.972 62.300 -0.398 0.000 0.865 33 V CB 2.665 34.148 31.823 -0.566 0.000 0.995 33 V HN 0.001 7.945 8.190 -0.410 0.000 0.424 34 G N 6.369 115.025 108.800 -0.240 0.000 3.434 34 G HA2 -0.460 3.415 3.960 -0.142 0.000 0.343 34 G HA3 -0.460 3.409 3.960 -0.151 0.000 0.343 34 G C 0.411 175.203 174.900 -0.179 0.000 1.240 34 G CA 2.262 47.258 45.100 -0.173 0.000 0.996 34 G HN 0.670 8.817 8.290 -0.237 0.000 0.650 35 T N 3.827 118.270 114.554 -0.184 0.000 2.966 35 T HA 0.176 4.421 4.350 -0.176 0.000 0.254 35 T C -0.058 174.484 174.700 -0.263 0.000 0.961 35 T CA 0.423 62.417 62.100 -0.176 0.000 0.915 35 T CB 1.612 70.425 68.868 -0.092 0.000 1.186 35 T HN -0.303 7.835 8.240 -0.171 0.000 0.505 36 E N 1.471 121.509 120.200 -0.271 0.000 2.303 36 E HA 0.291 4.554 4.350 -0.145 0.000 0.254 36 E C -2.152 174.201 176.600 -0.412 0.000 0.979 36 E CA -2.154 54.116 56.400 -0.218 0.000 0.843 36 E CB 2.296 31.981 29.700 -0.024 0.000 1.245 36 E HN -0.468 7.753 8.360 -0.232 0.000 0.413 37 F N -1.712 118.267 119.950 0.048 0.000 2.403 37 F HA 0.451 5.118 4.527 -0.021 -0.153 0.355 37 F C -0.873 174.949 175.800 0.036 0.000 1.119 37 F CA -1.215 56.802 58.000 0.029 0.000 1.007 37 F CB 1.438 40.494 39.000 0.093 0.000 1.194 37 F HN 0.278 8.754 8.300 0.293 0.000 0.443 38 L N 3.623 124.933 121.223 0.145 0.000 2.268 38 L HA 0.188 4.651 4.340 0.205 0.000 0.289 38 L C -1.050 175.904 176.870 0.141 0.000 1.064 38 L CA -1.044 53.914 54.840 0.197 0.000 0.824 38 L CB -0.043 42.218 42.059 0.337 0.000 1.202 38 L HN 0.342 8.605 8.230 0.055 0.000 0.433 39 A N 7.396 130.274 122.820 0.096 0.000 2.671 39 A HA 0.125 4.624 4.320 0.024 -0.165 0.306 39 A C -1.005 176.604 177.584 0.041 0.000 1.473 39 A CA -1.245 50.818 52.037 0.043 0.000 1.155 39 A CB -0.400 18.614 19.000 0.023 0.000 1.123 39 A HN 0.119 8.338 8.150 0.115 0.000 0.545 40 V N 1.091 120.967 119.914 -0.063 0.000 2.530 40 V HA 0.376 4.298 4.120 -0.330 0.000 0.282 40 V C -1.904 174.167 176.094 -0.037 0.000 1.048 40 V CA -3.286 58.848 62.300 -0.275 0.000 0.997 40 V CB 0.535 31.954 31.823 -0.673 0.000 0.987 40 V HN -0.167 7.989 8.190 -0.057 0.000 0.477 41 P HA 0.300 4.864 4.420 -0.098 -0.203 0.272 41 P C 1.234 178.470 177.300 -0.107 0.000 1.223 41 P CA -0.877 62.214 63.100 -0.014 0.000 0.784 41 P CB 1.107 32.839 31.700 0.054 0.000 0.923 42 K N 1.581 121.886 120.400 -0.159 0.000 2.209 42 K HA -0.300 3.958 4.320 -0.104 0.000 0.204 42 K C 1.279 177.834 176.600 -0.074 0.000 1.048 42 K CA 1.977 58.194 56.287 -0.117 0.000 0.940 42 K CB -0.730 31.691 32.500 -0.132 0.000 0.729 42 K HN -0.010 8.094 8.250 -0.244 0.000 0.451 43 K N -5.620 114.743 120.400 -0.062 0.000 2.283 43 K HA -0.178 4.126 4.320 -0.026 0.000 0.202 43 K C 0.775 177.369 176.600 -0.011 0.000 1.048 43 K CA 1.685 57.955 56.287 -0.028 0.000 0.948 43 K CB -0.953 31.539 32.500 -0.014 0.000 0.742 43 K HN 0.167 8.341 8.250 -0.079 0.029 0.458 44 S N -0.685 115.001 115.700 -0.023 0.000 2.371 44 S HA -0.117 4.372 4.470 0.031 0.000 0.224 44 S C 0.441 175.019 174.600 -0.037 0.000 1.029 44 S CA 1.938 60.127 58.200 -0.018 0.000 0.978 44 S CB 0.852 63.997 63.200 -0.093 0.000 0.833 44 S HN -0.631 7.501 8.310 -0.043 0.152 0.466 45 I N 2.753 123.289 120.570 -0.056 0.000 2.671 45 I HA -0.335 3.925 4.170 -0.034 -0.110 0.285 45 I C -0.030 176.081 176.117 -0.010 0.000 1.148 45 I CA 1.386 62.666 61.300 -0.034 0.000 1.386 45 I CB -1.279 36.701 38.000 -0.033 0.000 1.406 45 I HN -0.760 7.323 8.210 -0.071 0.084 0.540 46 K N 7.923 128.324 120.400 0.002 0.000 1.995 46 K HA -0.016 4.307 4.320 0.006 0.000 0.207 46 K C 0.616 177.223 176.600 0.012 0.000 1.041 46 K CA 0.693 56.985 56.287 0.008 0.000 0.942 46 K CB 0.881 33.388 32.500 0.011 0.000 0.731 46 K HN 0.478 8.631 8.250 0.004 0.099 0.439 47 S N -1.245 114.464 115.700 0.015 0.000 2.572 47 S HA 0.108 4.594 4.470 0.026 0.000 0.274 47 S C -2.264 172.348 174.600 0.020 0.000 1.150 47 S CA -0.651 57.561 58.200 0.019 0.000 0.944 47 S CB 2.432 65.639 63.200 0.011 0.000 1.071 47 S HN -0.510 7.811 8.310 0.017 0.000 0.479 48 V N 8.075 128.011 119.914 0.036 0.000 2.397 48 V HA -0.016 4.113 4.120 0.015 0.000 0.262 48 V C -1.209 174.834 176.094 -0.085 0.000 1.047 48 V CA -0.393 61.923 62.300 0.027 0.000 1.003 48 V CB 0.590 32.472 31.823 0.098 0.000 1.037 48 V HN 0.524 8.746 8.190 0.054 0.000 0.480 49 E N 8.356 128.456 120.200 -0.167 0.000 2.322 49 E HA 0.047 4.188 4.350 -0.348 0.000 0.257 49 E C -1.032 175.194 176.600 -0.624 0.000 1.155 49 E CA -1.736 54.469 56.400 -0.325 0.000 0.936 49 E CB 1.573 31.191 29.700 -0.136 0.000 1.130 49 E HN -0.137 8.181 8.360 -0.071 0.000 0.465 50 D N -0.270 119.787 120.400 -0.570 0.000 2.441 50 D HA -0.247 4.045 4.640 -0.580 0.000 0.243 50 D C 0.502 176.746 176.300 -0.093 0.000 1.257 50 D CA 1.018 54.795 54.000 -0.372 0.000 1.027 50 D CB -0.703 40.043 40.800 -0.089 0.000 1.084 50 D HN -0.227 8.114 8.370 -0.377 -0.198 0.514 51 G N 4.066 112.841 108.800 -0.043 0.000 2.141 51 G HA2 -0.438 3.637 3.960 0.063 0.000 0.242 51 G HA3 -0.438 3.594 3.960 0.119 0.000 0.242 51 G C -1.258 173.741 174.900 0.165 0.000 0.982 51 G CA 0.178 45.325 45.100 0.078 0.000 0.662 51 G HN 0.054 8.266 8.290 -0.100 0.018 0.527 52 R N -2.360 118.202 120.500 0.104 0.000 2.808 52 R HA 0.405 5.121 4.340 0.307 -0.191 0.272 52 R C -1.942 174.432 176.300 0.123 0.000 0.995 52 R CA -1.683 54.547 56.100 0.217 0.000 0.917 52 R CB 3.199 33.672 30.300 0.289 0.000 1.217 52 R HN -0.734 7.357 8.270 -0.015 0.170 0.471 53 I N 1.667 122.341 120.570 0.173 0.000 2.437 53 I HA 0.207 4.418 4.170 0.068 0.000 0.279 53 I C -1.250 174.961 176.117 0.157 0.000 1.028 53 I CA -1.925 59.441 61.300 0.110 0.000 1.142 53 I CB 0.616 38.653 38.000 0.061 0.000 1.266 53 I HN 0.493 8.737 8.210 0.250 0.117 0.461 54 V N 9.802 129.787 119.914 0.118 0.000 2.439 54 V HA 0.115 4.540 4.120 0.190 -0.191 0.271 54 V C -0.147 175.981 176.094 0.058 0.000 1.040 54 V CA 0.600 62.967 62.300 0.112 0.000 1.002 54 V CB -0.367 31.490 31.823 0.057 0.000 1.000 54 V HN -0.093 8.143 8.190 0.077 0.000 0.477 55 I N 1.799 122.397 120.570 0.046 0.000 2.822 55 I HA 0.716 5.015 4.170 -0.014 -0.138 0.312 55 I C -1.178 174.949 176.117 0.017 0.000 1.011 55 I CA -3.007 58.286 61.300 -0.012 0.000 1.105 55 I CB 3.212 41.139 38.000 -0.121 0.000 1.291 55 I HN 0.442 8.702 8.210 0.083 0.000 0.474 56 G N 0.281 109.097 108.800 0.026 0.000 2.992 56 G HA2 0.192 4.175 3.960 0.039 0.000 0.201 56 G HA3 0.192 4.176 3.960 0.041 0.000 0.201 56 G C -1.240 173.713 174.900 0.088 0.000 2.057 56 G CA -0.714 44.414 45.100 0.047 0.000 0.800 56 G HN 0.131 8.316 8.290 0.015 0.114 0.700 57 E N -1.112 119.151 120.200 0.104 0.000 2.299 57 E HA 0.395 4.789 4.350 0.073 0.000 0.265 57 E C -0.767 175.965 176.600 0.220 0.000 0.911 57 E CA -1.218 55.240 56.400 0.097 0.000 0.789 57 E CB 2.955 32.654 29.700 -0.001 0.000 1.246 57 E HN -0.072 8.336 8.360 0.080 0.000 0.427 58 F N -1.499 118.414 119.950 -0.062 0.000 2.770 58 F HA 0.136 4.652 4.527 -0.018 0.000 0.313 58 F C -1.988 173.802 175.800 -0.017 0.000 1.154 58 F CA -1.670 56.309 58.000 -0.035 0.000 0.923 58 F CB 1.606 40.580 39.000 -0.044 0.000 1.301 58 F HN -0.081 8.043 8.300 -0.293 0.000 0.449 59 D N 3.699 124.116 120.400 0.028 0.000 2.383 59 D HA 0.057 4.616 4.640 -0.135 0.000 0.245 59 D C 0.963 177.259 176.300 -0.007 0.000 1.263 59 D CA 0.679 54.656 54.000 -0.039 0.000 0.936 59 D CB -0.178 40.649 40.800 0.045 0.000 1.053 59 D HN 0.215 8.688 8.370 0.171 0.000 0.507 60 E N 4.283 124.329 120.200 -0.256 0.000 2.077 60 E HA -0.453 3.965 4.350 0.113 0.000 0.193 60 E C 1.264 177.919 176.600 0.093 0.000 0.989 60 E CA 3.403 59.742 56.400 -0.103 0.000 0.800 60 E CB -0.652 28.916 29.700 -0.220 0.000 0.746 60 E HN -0.006 8.124 8.360 -0.384 0.000 0.452 61 E N 0.547 120.767 120.200 0.034 0.000 2.150 61 E HA -0.346 4.042 4.350 0.064 0.000 0.193 61 E C 1.895 178.537 176.600 0.071 0.000 0.985 61 E CA 3.158 59.589 56.400 0.052 0.000 0.814 61 E CB -0.857 28.858 29.700 0.025 0.000 0.752 61 E HN 0.407 8.758 8.360 -0.016 0.000 0.466 62 E N -0.194 120.053 120.200 0.078 0.000 2.047 62 E HA -0.288 4.098 4.350 0.060 0.000 0.191 62 E C 2.124 178.779 176.600 0.091 0.000 0.987 62 E CA 2.803 59.252 56.400 0.081 0.000 0.799 62 E CB -0.284 29.469 29.700 0.087 0.000 0.752 62 E HN -0.007 8.394 8.360 0.068 0.000 0.449 63 A N -0.987 121.933 122.820 0.167 0.000 2.024 63 A HA -0.231 4.193 4.320 0.062 -0.067 0.220 63 A C 1.872 179.541 177.584 0.141 0.000 1.164 63 A CA 2.980 55.120 52.037 0.171 0.000 0.643 63 A CB -0.583 18.638 19.000 0.369 0.000 0.806 63 A HN 0.128 8.408 8.150 0.216 0.000 0.451 64 R N -1.464 119.130 120.500 0.157 0.000 2.062 64 R HA -0.175 4.260 4.340 0.158 0.000 0.229 64 R C 1.979 178.340 176.300 0.102 0.000 1.128 64 R CA 2.775 58.957 56.100 0.137 0.000 0.960 64 R CB 0.069 30.444 30.300 0.125 0.000 0.855 64 R HN -0.103 8.137 8.270 0.164 0.129 0.432 65 E N -0.127 120.118 120.200 0.076 0.000 2.112 65 E HA -0.182 4.206 4.350 0.064 0.000 0.190 65 E C 2.491 179.121 176.600 0.050 0.000 0.979 65 E CA 2.691 59.126 56.400 0.059 0.000 0.814 65 E CB -0.751 28.977 29.700 0.046 0.000 0.762 65 E HN -0.411 7.908 8.360 0.075 0.086 0.460 66 L N -4.755 116.481 121.223 0.022 0.000 2.418 66 L HA 0.226 4.584 4.340 0.029 0.000 0.218 66 L C 2.248 179.147 176.870 0.048 0.000 1.125 66 L CA 1.740 56.575 54.840 -0.009 0.000 0.835 66 L CB -1.309 40.659 42.059 -0.152 0.000 0.953 66 L HN -0.080 8.159 8.230 0.014 0.000 0.454 67 G N 0.541 109.388 108.800 0.078 0.000 2.404 67 G HA2 -0.277 3.782 3.960 0.165 0.000 0.215 67 G HA3 -0.277 4.005 3.960 0.173 -0.218 0.215 67 G C 0.669 175.711 174.900 0.236 0.000 1.174 67 G CA 1.920 47.121 45.100 0.168 0.000 0.780 67 G HN -0.218 7.996 8.290 0.059 0.112 0.537 68 R N -0.027 120.570 120.500 0.162 0.000 2.193 68 R HA -0.111 4.322 4.340 0.155 0.000 0.213 68 R C 1.786 178.123 176.300 0.061 0.000 1.055 68 R CA 2.340 58.513 56.100 0.122 0.000 0.995 68 R CB -0.539 29.816 30.300 0.092 0.000 0.893 68 R HN -0.304 8.044 8.270 0.131 0.000 0.459 69 K N 0.416 120.856 120.400 0.066 0.000 2.148 69 K HA -0.258 4.067 4.320 0.008 0.000 0.204 69 K C 1.426 178.031 176.600 0.010 0.000 1.050 69 K CA 2.611 58.920 56.287 0.036 0.000 0.942 69 K CB -0.399 32.134 32.500 0.055 0.000 0.724 69 K HN -0.378 7.821 8.250 0.082 0.100 0.446 70 W N 0.805 122.001 121.300 -0.174 0.000 2.381 70 W HA -0.219 4.363 4.660 -0.435 -0.182 0.301 70 W C 1.500 177.847 176.519 -0.287 0.000 1.205 70 W CA 3.467 60.590 57.345 -0.369 0.000 1.285 70 W CB -0.035 29.081 29.460 -0.574 0.000 1.133 70 W HN -0.482 7.717 8.180 0.189 0.095 0.521 71 L N -3.449 117.641 121.223 -0.222 0.000 2.261 71 L HA -0.418 3.488 4.340 -0.725 0.000 0.216 71 L C 2.325 178.988 176.870 -0.345 0.000 1.114 71 L CA 2.770 57.386 54.840 -0.374 0.000 0.777 71 L CB -1.278 40.729 42.059 -0.087 0.000 0.910 71 L HN -0.462 7.727 8.230 0.069 0.082 0.440 72 E N -0.762 119.294 120.200 -0.240 0.000 2.033 72 E HA -0.211 4.037 4.350 -0.171 0.000 0.189 72 E C 2.223 178.676 176.600 -0.245 0.000 0.979 72 E CA 2.833 59.119 56.400 -0.190 0.000 0.802 72 E CB 0.155 29.794 29.700 -0.103 0.000 0.763 72 E HN -0.541 7.584 8.360 -0.174 0.131 0.449 73 E N -1.590 118.440 120.200 -0.284 0.000 2.358 73 E HA -0.171 4.078 4.350 -0.168 0.000 0.195 73 E C 2.007 178.391 176.600 -0.359 0.000 1.010 73 E CA 2.087 58.338 56.400 -0.249 0.000 0.856 73 E CB -0.167 29.438 29.700 -0.159 0.000 0.795 73 E HN -0.373 7.740 8.360 -0.286 0.075 0.504 74 K N -1.756 118.263 120.400 -0.634 0.000 2.442 74 K HA -0.219 3.755 4.320 -0.577 0.000 0.198 74 K C 1.136 177.497 176.600 -0.399 0.000 1.042 74 K CA 1.414 57.281 56.287 -0.701 0.000 0.958 74 K CB -0.962 30.757 32.500 -1.301 0.000 0.766 74 K HN -0.141 7.611 8.250 -0.753 0.046 0.474 75 S N -1.609 113.906 115.700 -0.309 0.000 2.442 75 S HA -0.197 4.154 4.470 -0.200 0.000 0.236 75 S C 0.939 175.453 174.600 -0.143 0.000 1.007 75 S CA 1.603 59.682 58.200 -0.200 0.000 0.965 75 S CB -0.088 63.015 63.200 -0.162 0.000 0.773 75 S HN -0.645 7.399 8.310 -0.328 0.069 0.504 76 K N 3.328 123.645 120.400 -0.138 0.000 2.414 76 K HA 0.030 4.307 4.320 -0.072 0.000 0.272 76 K C -1.468 175.086 176.600 -0.077 0.000 0.993 76 K CA -1.119 55.115 56.287 -0.088 0.000 0.964 76 K CB -0.526 31.932 32.500 -0.071 0.000 0.925 76 K HN -0.816 7.288 8.250 -0.170 0.043 0.487 77 P HA -0.023 4.370 4.420 -0.044 0.000 0.272 77 P C -0.574 176.712 177.300 -0.024 0.000 1.223 77 P CA -0.555 62.522 63.100 -0.037 0.000 0.784 77 P CB 0.755 32.440 31.700 -0.026 0.000 0.923 78 V N 2.378 122.283 119.914 -0.016 0.000 2.393 78 V HA -0.094 4.029 4.120 0.004 0.000 0.257 78 V C -0.755 175.345 176.094 0.010 0.000 1.040 78 V CA 1.139 63.439 62.300 0.001 0.000 1.097 78 V CB -0.138 31.688 31.823 0.005 0.000 1.101 78 V HN 0.259 8.437 8.190 -0.020 0.000 0.479 79 T N 7.676 122.241 114.554 0.018 0.000 3.192 79 T HA 0.075 4.437 4.350 0.021 0.000 0.295 79 T C -1.147 173.575 174.700 0.036 0.000 0.947 79 T CA -0.436 61.678 62.100 0.022 0.000 0.916 79 T CB 0.641 69.518 68.868 0.015 0.000 1.169 79 T HN 0.047 8.298 8.240 0.018 0.000 0.540 80 L N 5.183 126.437 121.223 0.051 0.000 2.565 80 L HA -0.087 4.297 4.340 0.073 0.000 0.275 80 L C -0.002 176.908 176.870 0.066 0.000 1.137 80 L CA 0.877 55.762 54.840 0.075 0.000 0.915 80 L CB -0.913 41.215 42.059 0.114 0.000 1.232 80 L HN -0.304 7.954 8.230 0.047 0.000 0.473 81 E N 6.101 126.335 120.200 0.056 0.000 2.415 81 E HA -0.032 4.344 4.350 0.043 0.000 0.197 81 E C 1.308 177.936 176.600 0.046 0.000 1.007 81 E CA 1.656 58.083 56.400 0.045 0.000 0.890 81 E CB 0.511 30.231 29.700 0.033 0.000 0.891 81 E HN 0.441 8.834 8.360 0.056 0.000 0.496 82 E N -0.973 119.259 120.200 0.053 0.000 2.338 82 E HA -0.235 4.134 4.350 0.032 0.000 0.197 82 E C 1.141 177.768 176.600 0.046 0.000 1.007 82 E CA 1.403 57.830 56.400 0.044 0.000 0.849 82 E CB -0.793 28.935 29.700 0.047 0.000 0.774 82 E HN 0.274 8.622 8.360 0.064 0.050 0.506 83 L N -2.364 118.896 121.223 0.062 0.000 2.012 83 L HA -0.234 4.236 4.340 0.050 -0.099 0.210 83 L C 0.446 177.340 176.870 0.041 0.000 1.073 83 L CA 1.506 56.379 54.840 0.055 0.000 0.748 83 L CB 0.318 42.418 42.059 0.068 0.000 0.891 83 L HN -0.389 7.849 8.230 0.074 0.037 0.431 84 K N -0.092 120.334 120.400 0.043 0.000 2.163 84 K HA -0.216 4.127 4.320 0.039 0.000 0.267 84 K C -1.114 175.517 176.600 0.053 0.000 1.098 84 K CA 0.401 56.715 56.287 0.044 0.000 1.062 84 K CB -0.861 31.666 32.500 0.044 0.000 1.033 84 K HN -0.617 7.661 8.250 0.046 0.000 0.396 85 S N 5.424 121.157 115.700 0.055 0.000 2.503 85 S HA 0.165 4.688 4.470 0.089 0.000 0.301 85 S C 0.334 174.998 174.600 0.107 0.000 1.087 85 S CA -0.705 57.544 58.200 0.080 0.000 1.042 85 S CB 1.208 64.446 63.200 0.062 0.000 1.043 85 S HN -0.190 8.146 8.310 0.042 0.000 0.489 86 Y N 5.948 126.276 120.300 0.046 0.000 2.293 86 Y HA -0.224 4.355 4.550 0.049 0.000 0.291 86 Y C -0.119 175.833 175.900 0.087 0.000 1.137 86 Y CA 1.443 59.581 58.100 0.064 0.000 1.202 86 Y CB 0.147 38.651 38.460 0.073 0.000 0.990 86 Y HN 0.358 8.789 8.280 0.252 0.000 0.537 87 G N -1.112 107.778 108.800 0.149 0.000 2.401 87 G HA2 -0.274 3.768 3.960 0.136 0.000 0.283 87 G HA3 -0.274 3.700 3.960 0.023 0.000 0.283 87 G C -0.347 174.692 174.900 0.230 0.000 1.117 87 G CA -0.087 45.084 45.100 0.119 0.000 1.051 87 G HN -0.224 8.150 8.290 0.202 0.037 0.510 88 F N 1.148 121.208 119.950 0.184 0.000 2.771 88 F HA 0.026 4.724 4.527 0.286 0.000 0.299 88 F C -0.006 175.840 175.800 0.077 0.000 1.177 88 F CA -0.502 57.604 58.000 0.176 0.000 1.450 88 F CB 0.238 39.306 39.000 0.113 0.000 1.114 88 F HN -0.070 8.483 8.300 0.421 0.000 0.587 89 G N 0.984 109.801 108.800 0.028 0.000 2.661 89 G HA2 -0.143 3.774 3.960 -0.072 0.000 0.292 89 G HA3 -0.143 3.862 3.960 0.075 0.000 0.292 89 G C -0.537 174.288 174.900 -0.125 0.000 0.781 89 G CA -0.160 44.924 45.100 -0.027 0.000 1.860 89 G HN 0.118 8.393 8.290 0.130 0.093 0.512 90 E N 2.132 122.168 120.200 -0.274 0.000 2.274 90 E HA -0.259 3.865 4.350 -0.377 0.000 0.194 90 E C 0.565 177.089 176.600 -0.127 0.000 0.996 90 E CA 1.313 57.542 56.400 -0.285 0.000 0.840 90 E CB -0.053 29.452 29.700 -0.324 0.000 0.772 90 E HN -0.309 7.813 8.360 -0.372 0.015 0.491 91 E N -0.762 119.412 120.200 -0.044 0.000 2.376 91 E HA -0.117 4.242 4.350 0.015 0.000 0.254 91 E C -0.019 176.663 176.600 0.137 0.000 1.213 91 E CA -0.012 56.405 56.400 0.028 0.000 0.945 91 E CB 1.430 31.131 29.700 0.002 0.000 1.057 91 E HN -0.316 7.965 8.360 -0.078 0.032 0.479 92 G N -1.409 107.440 108.800 0.081 0.000 2.403 92 G HA2 -0.189 3.869 3.960 0.023 0.000 0.223 92 G HA3 -0.189 3.797 3.960 0.044 0.000 0.223 92 G C -1.732 173.171 174.900 0.005 0.000 1.287 92 G CA -0.265 44.861 45.100 0.044 0.000 0.982 92 G HN -0.233 8.084 8.290 0.046 0.000 0.471 93 E N -1.281 118.899 120.200 -0.034 0.000 2.267 93 E HA -0.241 4.085 4.350 -0.040 0.000 0.197 93 E C 0.113 176.705 176.600 -0.013 0.000 0.998 93 E CA 1.200 57.576 56.400 -0.039 0.000 0.830 93 E CB -0.031 29.627 29.700 -0.069 0.000 0.751 93 E HN 0.068 8.444 8.360 -0.074 -0.061 0.491 94 G N -1.893 106.917 108.800 0.016 0.000 2.608 94 G HA2 0.046 4.012 3.960 0.011 0.000 0.291 94 G HA3 0.046 4.018 3.960 0.020 0.000 0.291 94 G C -2.056 172.874 174.900 0.049 0.000 1.425 94 G CA -0.531 44.584 45.100 0.024 0.000 0.787 94 G HN -0.588 7.681 8.290 0.035 0.042 0.484 95 S N 0.000 115.717 115.700 0.028 0.000 2.498 95 S HA 0.000 4.486 4.470 0.026 0.000 0.327 95 S CA 0.000 58.210 58.200 0.016 0.000 1.107 95 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 95 S HN 0.000 8.320 8.310 0.017 0.000 0.517