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 1kkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGRPQR VAQEMQKEIA LILQREIKDP RLGMMTTVSG VEMSRDLAYA DATA SEQUENCE KVYVTFLNDK DEDAVKAGIK ALQEASGFIR SLLGKAMRLR IVPELTFFYD DATA SEQUENCE NSLVEGMR 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 4.489 4.480 0.014 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 0.614 123.439 122.820 0.008 0.000 2.029 2 A HA 0.031 4.351 4.320 0.000 0.000 0.230 2 A C -1.579 176.006 177.584 0.002 0.000 2.841 2 A CA 0.854 52.892 52.037 0.001 0.000 2.008 2 A CB -0.231 18.765 19.000 -0.005 0.000 0.283 2 A HN 0.101 8.260 8.150 0.015 0.000 0.875 3 K N 0.482 120.893 120.400 0.017 0.000 2.646 3 K HA 0.147 4.470 4.320 0.004 0.000 0.210 3 K C -1.316 175.318 176.600 0.056 0.000 1.020 3 K CA -0.075 56.232 56.287 0.033 0.000 1.040 3 K CB 0.614 33.152 32.500 0.062 0.000 1.253 3 K HN -0.142 8.122 8.250 0.023 0.000 0.532 4 E N 4.703 124.914 120.200 0.019 0.000 1.856 4 E HA -0.029 4.360 4.350 0.064 0.000 0.263 4 E C -1.337 175.317 176.600 0.090 0.000 1.137 4 E CA -0.119 56.305 56.400 0.040 0.000 1.007 4 E CB -0.097 29.605 29.700 0.002 0.000 1.117 4 E HN 0.231 8.577 8.360 -0.023 0.000 0.438 5 F N 3.582 123.531 119.950 -0.000 0.000 2.790 5 F HA 0.280 4.807 4.527 -0.000 0.000 0.337 5 F C -0.590 175.210 175.800 -0.000 0.000 1.163 5 F CA -1.907 56.093 58.000 -0.000 0.000 0.997 5 F CB 2.164 41.164 39.000 -0.001 0.000 1.437 5 F HN -0.489 7.951 8.300 0.233 0.000 0.512 6 G N -0.174 108.712 108.800 0.142 0.000 3.042 6 G HA2 0.020 3.996 3.960 0.026 0.000 0.212 6 G HA3 0.020 3.936 3.960 -0.073 0.000 0.212 6 G C -0.789 174.015 174.900 -0.160 0.000 1.166 6 G CA 0.211 45.283 45.100 -0.047 0.000 0.767 6 G HN 0.187 8.474 8.290 -0.004 0.000 0.546 7 R N 0.003 120.352 120.500 -0.252 0.000 2.652 7 R HA 0.143 4.355 4.340 -0.212 0.000 0.272 7 R C -0.738 175.521 176.300 -0.068 0.000 1.162 7 R CA -1.676 54.305 56.100 -0.199 0.000 1.199 7 R CB -0.536 29.623 30.300 -0.235 0.000 1.166 7 R HN -0.603 7.433 8.270 -0.297 0.056 0.597 8 P HA 0.049 4.455 4.420 -0.023 0.000 0.245 8 P C 0.270 177.569 177.300 -0.002 0.000 1.212 8 P CA 1.377 64.462 63.100 -0.025 0.000 0.774 8 P CB 0.319 32.002 31.700 -0.029 0.000 0.999 9 Q N -1.038 118.771 119.800 0.015 0.000 2.163 9 Q HA -0.169 4.188 4.340 0.028 0.000 0.198 9 Q C 1.675 177.706 176.000 0.052 0.000 0.954 9 Q CA 2.551 58.378 55.803 0.041 0.000 0.851 9 Q CB -0.453 28.327 28.738 0.069 0.000 0.928 9 Q HN 0.438 8.620 8.270 0.007 0.092 0.459 10 R N 0.912 121.454 120.500 0.069 0.000 2.088 10 R HA -0.249 4.388 4.340 0.078 -0.250 0.232 10 R C 2.137 178.462 176.300 0.041 0.000 1.136 10 R CA 3.241 59.383 56.100 0.071 0.000 0.926 10 R CB -0.468 29.887 30.300 0.091 0.000 0.837 10 R HN -0.741 7.573 8.270 0.073 0.000 0.429 11 V N -1.183 118.748 119.914 0.028 0.000 2.324 11 V HA -0.418 3.713 4.120 0.020 0.000 0.250 11 V C 1.309 177.413 176.094 0.016 0.000 1.060 11 V CA 3.458 65.768 62.300 0.017 0.000 1.042 11 V CB -0.219 31.607 31.823 0.006 0.000 0.650 11 V HN -0.297 7.908 8.190 0.025 0.000 0.450 12 A N -2.749 120.080 122.820 0.015 0.000 1.940 12 A HA -0.369 3.957 4.320 0.010 0.000 0.219 12 A C 2.201 179.798 177.584 0.022 0.000 1.176 12 A CA 3.186 55.232 52.037 0.015 0.000 0.631 12 A CB -0.840 18.169 19.000 0.014 0.000 0.814 12 A HN -0.382 7.708 8.150 0.016 0.070 0.446 13 Q N -1.560 118.255 119.800 0.026 0.000 1.965 13 Q HA -0.265 4.089 4.340 0.024 0.000 0.200 13 Q C 2.705 178.719 176.000 0.024 0.000 0.981 13 Q CA 2.205 58.023 55.803 0.026 0.000 0.834 13 Q CB -0.992 27.764 28.738 0.029 0.000 0.900 13 Q HN -0.247 7.910 8.270 0.030 0.131 0.426 14 E N -0.716 119.498 120.200 0.024 0.000 2.169 14 E HA -0.408 3.955 4.350 0.021 0.000 0.202 14 E C 2.620 179.234 176.600 0.024 0.000 1.016 14 E CA 3.191 59.605 56.400 0.022 0.000 0.817 14 E CB -0.501 29.212 29.700 0.021 0.000 0.736 14 E HN -0.204 8.172 8.360 0.026 0.000 0.462 15 M N -0.934 118.680 119.600 0.024 0.000 2.236 15 M HA -0.237 4.260 4.480 0.028 0.000 0.266 15 M C 1.896 178.217 176.300 0.035 0.000 1.070 15 M CA 3.637 58.953 55.300 0.027 0.000 1.137 15 M CB 0.217 32.830 32.600 0.022 0.000 1.378 15 M HN 0.095 8.391 8.290 0.022 0.008 0.426 16 Q N -0.399 119.420 119.800 0.032 0.000 2.124 16 Q HA -0.311 4.055 4.340 0.043 0.000 0.202 16 Q C 2.514 178.534 176.000 0.033 0.000 0.977 16 Q CA 3.734 59.558 55.803 0.034 0.000 0.850 16 Q CB -0.083 28.671 28.738 0.026 0.000 0.901 16 Q HN 0.092 8.170 8.270 0.027 0.208 0.429 17 K N -1.589 118.828 120.400 0.028 0.000 2.116 17 K HA -0.233 4.100 4.320 0.021 0.000 0.203 17 K C 2.208 178.827 176.600 0.032 0.000 1.052 17 K CA 3.423 59.725 56.287 0.025 0.000 0.952 17 K CB -0.561 31.950 32.500 0.019 0.000 0.729 17 K HN 0.546 8.701 8.250 0.026 0.110 0.446 18 E N 0.428 120.648 120.200 0.035 0.000 2.072 18 E HA -0.228 4.143 4.350 0.035 0.000 0.191 18 E C 2.275 178.907 176.600 0.055 0.000 0.985 18 E CA 2.511 58.934 56.400 0.039 0.000 0.801 18 E CB -0.213 29.508 29.700 0.035 0.000 0.750 18 E HN -0.356 7.943 8.360 0.032 0.081 0.452 19 I N -4.339 116.271 120.570 0.065 0.000 2.353 19 I HA -0.291 3.941 4.170 0.104 0.000 0.248 19 I C 1.601 177.783 176.117 0.109 0.000 1.119 19 I CA 3.312 64.672 61.300 0.099 0.000 1.417 19 I CB -0.110 37.958 38.000 0.112 0.000 1.078 19 I HN 0.540 8.665 8.210 0.057 0.119 0.421 20 A N -0.064 122.800 122.820 0.073 0.000 1.972 20 A HA -0.265 4.092 4.320 0.062 0.000 0.219 20 A C 1.888 179.506 177.584 0.058 0.000 1.169 20 A CA 2.784 54.854 52.037 0.056 0.000 0.635 20 A CB -0.481 18.534 19.000 0.026 0.000 0.810 20 A HN 0.116 8.109 8.150 0.058 0.192 0.446 21 L N -1.426 119.829 121.223 0.054 0.000 2.007 21 L HA -0.301 4.063 4.340 0.040 0.000 0.205 21 L C 1.704 178.613 176.870 0.063 0.000 1.073 21 L CA 3.332 58.201 54.840 0.048 0.000 0.744 21 L CB 0.350 42.431 42.059 0.036 0.000 0.898 21 L HN -0.433 7.724 8.230 0.051 0.103 0.435 22 I N -2.575 118.038 120.570 0.071 0.000 2.700 22 I HA -0.503 3.703 4.170 0.060 0.000 0.261 22 I C 1.853 178.041 176.117 0.117 0.000 1.219 22 I CA 3.857 65.204 61.300 0.077 0.000 1.463 22 I CB -0.208 37.833 38.000 0.069 0.000 1.092 22 I HN -0.248 8.003 8.210 0.068 0.000 0.452 23 L N -2.620 118.696 121.223 0.157 0.000 2.446 23 L HA -0.179 4.356 4.340 0.326 0.000 0.219 23 L C 0.849 177.836 176.870 0.195 0.000 1.116 23 L CA 2.051 57.043 54.840 0.255 0.000 0.844 23 L CB 0.048 42.285 42.059 0.296 0.000 0.970 23 L HN -0.056 8.088 8.230 0.131 0.165 0.457 24 Q N -4.397 115.472 119.800 0.116 0.000 2.246 24 Q HA 0.096 4.501 4.340 0.107 0.000 0.222 24 Q C 0.779 176.822 176.000 0.072 0.000 0.851 24 Q CA 1.444 57.298 55.803 0.085 0.000 0.945 24 Q CB 1.355 30.119 28.738 0.044 0.000 1.122 24 Q HN 0.034 8.171 8.270 0.096 0.191 0.508 25 R N -2.263 118.277 120.500 0.068 0.000 2.076 25 R HA 0.045 4.410 4.340 0.041 0.000 0.203 25 R C 1.123 177.447 176.300 0.040 0.000 1.229 25 R CA 1.753 57.881 56.100 0.046 0.000 1.094 25 R CB 1.098 31.419 30.300 0.036 0.000 0.991 25 R HN 0.128 8.248 8.270 0.078 0.198 0.471 26 E N -0.662 119.563 120.200 0.042 0.000 2.265 26 E HA -0.188 4.160 4.350 -0.003 0.000 0.196 26 E C 0.100 176.712 176.600 0.019 0.000 0.996 26 E CA 1.474 57.884 56.400 0.017 0.000 0.832 26 E CB -0.359 29.351 29.700 0.016 0.000 0.756 26 E HN -0.507 7.783 8.360 0.054 0.102 0.491 27 I N -0.964 119.651 120.570 0.075 0.000 3.322 27 I HA -0.101 4.116 4.170 0.078 0.000 0.296 27 I C -0.856 175.309 176.117 0.080 0.000 1.101 27 I CA -0.846 60.521 61.300 0.113 0.000 1.166 27 I CB 1.239 39.386 38.000 0.244 0.000 1.475 27 I HN -0.787 7.448 8.210 0.099 0.034 0.665 28 K N 0.947 121.404 120.400 0.094 0.000 2.403 28 K HA 0.109 4.451 4.320 0.036 0.000 0.235 28 K C -1.738 174.921 176.600 0.098 0.000 1.142 28 K CA -0.468 55.855 56.287 0.060 0.000 1.114 28 K CB -2.137 30.375 32.500 0.020 0.000 1.777 28 K HN 0.248 8.575 8.250 0.128 0.000 0.424 29 D N 2.359 122.819 120.400 0.100 0.000 2.149 29 D HA 0.078 4.811 4.640 0.155 0.000 0.206 29 D C -0.363 175.979 176.300 0.069 0.000 0.967 29 D CA 3.349 57.413 54.000 0.107 0.000 0.848 29 D CB -0.315 40.538 40.800 0.089 0.000 0.998 29 D HN -0.274 8.112 8.370 0.083 0.034 0.474 30 P HA 0.089 4.528 4.420 0.031 0.000 0.225 30 P C 1.684 178.998 177.300 0.025 0.000 1.156 30 P CA 1.759 64.877 63.100 0.031 0.000 0.787 30 P CB -0.402 31.311 31.700 0.021 0.000 0.802 31 R N -2.223 118.292 120.500 0.025 0.000 2.240 31 R HA -0.045 4.300 4.340 0.008 0.000 0.203 31 R C 0.101 176.411 176.300 0.017 0.000 1.011 31 R CA 1.673 57.781 56.100 0.013 0.000 1.007 31 R CB -0.617 29.684 30.300 0.003 0.000 0.911 31 R HN 0.455 8.715 8.270 0.032 0.029 0.468 32 L N -3.223 118.021 121.223 0.035 0.000 2.857 32 L HA 0.262 4.615 4.340 0.021 0.000 0.249 32 L C -0.174 176.723 176.870 0.045 0.000 1.172 32 L CA -1.288 53.576 54.840 0.040 0.000 0.980 32 L CB -0.505 41.591 42.059 0.062 0.000 1.299 32 L HN -0.790 7.305 8.230 0.049 0.165 0.535 33 G N -0.745 108.076 108.800 0.036 0.000 2.449 33 G HA2 -0.406 3.571 3.960 0.028 0.000 0.304 33 G HA3 -0.406 3.569 3.960 0.025 0.000 0.304 33 G C -0.463 174.461 174.900 0.040 0.000 0.962 33 G CA 1.262 46.381 45.100 0.032 0.000 0.943 33 G HN -0.655 7.476 8.290 0.031 0.177 0.514 34 M N -2.196 117.439 119.600 0.057 0.000 2.578 34 M HA 0.148 4.656 4.480 0.046 0.000 0.276 34 M C -1.680 174.663 176.300 0.072 0.000 1.245 34 M CA -1.530 53.810 55.300 0.066 0.000 0.871 34 M CB 4.602 37.256 32.600 0.090 0.000 1.722 34 M HN -0.348 7.967 8.290 0.066 0.014 0.473 35 M N 1.996 121.623 119.600 0.046 0.000 2.180 35 M HA 0.433 5.142 4.480 0.035 -0.207 0.350 35 M C 0.377 176.666 176.300 -0.018 0.000 1.125 35 M CA -1.288 54.025 55.300 0.021 0.000 1.031 35 M CB 1.499 34.099 32.600 0.001 0.000 1.623 35 M HN 0.112 8.423 8.290 0.035 0.000 0.451 36 T N 1.738 116.255 114.554 -0.062 0.000 2.881 36 T HA 0.525 4.814 4.350 -0.328 -0.136 0.278 36 T C -0.389 174.163 174.700 -0.247 0.000 0.982 36 T CA -1.393 60.539 62.100 -0.279 0.000 0.989 36 T CB 1.818 70.418 68.868 -0.448 0.000 1.058 36 T HN 0.211 8.441 8.240 -0.017 0.000 0.529 37 T N 1.466 115.812 114.554 -0.347 0.000 2.883 37 T HA 0.276 4.530 4.350 -0.161 0.000 0.296 37 T C -2.155 172.399 174.700 -0.243 0.000 1.117 37 T CA -1.015 60.949 62.100 -0.228 0.000 1.006 37 T CB 2.585 71.345 68.868 -0.180 0.000 1.191 37 T HN 0.319 8.241 8.240 -0.531 0.000 0.508 38 V N 3.159 122.981 119.914 -0.153 0.000 2.315 38 V HA 0.265 4.481 4.120 -0.138 -0.179 0.265 38 V C -0.646 175.393 176.094 -0.090 0.000 1.019 38 V CA -0.584 61.648 62.300 -0.113 0.000 0.824 38 V CB 0.202 31.990 31.823 -0.059 0.000 1.072 38 V HN 0.447 8.566 8.190 -0.119 0.000 0.448 39 S N 5.123 120.736 115.700 -0.145 0.000 2.677 39 S HA 0.084 4.497 4.470 -0.095 0.000 0.246 39 S C -1.140 173.409 174.600 -0.085 0.000 1.005 39 S CA -0.212 57.903 58.200 -0.142 0.000 1.062 39 S CB -0.081 62.988 63.200 -0.218 0.000 0.778 39 S HN 0.334 8.516 8.310 -0.213 0.000 0.461 40 G N -1.610 107.209 108.800 0.032 0.000 2.658 40 G HA2 -0.027 4.005 3.960 0.120 0.000 0.301 40 G HA3 -0.027 4.184 3.960 0.417 0.000 0.301 40 G C -2.861 172.121 174.900 0.137 0.000 1.481 40 G CA 0.501 45.706 45.100 0.175 0.000 0.931 40 G HN -0.607 7.588 8.290 0.016 0.105 0.573 41 V N 2.575 122.542 119.914 0.089 0.000 2.852 41 V HA 0.247 4.407 4.120 0.068 0.000 0.300 41 V C -2.085 174.036 176.094 0.045 0.000 1.205 41 V CA -1.918 60.419 62.300 0.061 0.000 0.940 41 V CB 3.485 35.336 31.823 0.047 0.000 1.047 41 V HN -0.048 8.190 8.190 0.079 0.000 0.429 42 E N 8.644 128.868 120.200 0.039 0.000 2.278 42 E HA 0.374 4.736 4.350 0.020 0.000 0.272 42 E C -1.738 174.864 176.600 0.003 0.000 0.890 42 E CA -1.346 55.069 56.400 0.026 0.000 0.770 42 E CB 3.471 33.196 29.700 0.042 0.000 1.212 42 E HN 0.226 8.544 8.360 0.047 0.070 0.415 43 M N 3.377 122.956 119.600 -0.035 0.000 2.067 43 M HA 0.308 4.737 4.480 -0.085 0.000 0.286 43 M C -0.778 175.411 176.300 -0.184 0.000 0.922 43 M CA -0.757 54.491 55.300 -0.086 0.000 0.937 43 M CB 1.884 34.455 32.600 -0.049 0.000 1.550 43 M HN 0.223 8.495 8.290 -0.030 0.000 0.433 44 S N 3.318 118.787 115.700 -0.386 0.000 2.520 44 S HA 0.379 4.613 4.470 -0.394 0.000 0.324 44 S C -0.489 173.747 174.600 -0.607 0.000 1.069 44 S CA -1.272 56.516 58.200 -0.687 0.000 1.121 44 S CB 1.095 63.258 63.200 -1.728 0.000 0.971 44 S HN 0.132 8.204 8.310 -0.397 0.000 0.463 45 R N 5.409 125.725 120.500 -0.307 0.000 2.334 45 R HA 0.045 4.274 4.340 -0.185 0.000 0.212 45 R C 0.169 176.404 176.300 -0.109 0.000 0.897 45 R CA 1.107 57.101 56.100 -0.176 0.000 1.056 45 R CB 0.136 30.376 30.300 -0.099 0.000 1.046 45 R HN 0.412 8.546 8.270 -0.228 0.000 0.513 46 D N -2.180 118.155 120.400 -0.109 0.000 2.315 46 D HA -0.210 4.428 4.640 -0.003 0.000 0.211 46 D C 0.043 176.383 176.300 0.066 0.000 0.977 46 D CA 2.466 56.468 54.000 0.004 0.000 0.894 46 D CB -0.211 40.628 40.800 0.065 0.000 0.910 46 D HN 0.003 8.217 8.370 -0.186 0.045 0.490 47 L N -4.846 116.425 121.223 0.079 0.000 2.923 47 L HA 0.059 4.458 4.340 0.099 0.000 0.161 47 L C -1.808 175.124 176.870 0.103 0.000 1.202 47 L CA 0.592 55.523 54.840 0.151 0.000 0.920 47 L CB 2.117 44.356 42.059 0.300 0.000 1.773 47 L HN -0.791 7.364 8.230 -0.044 0.050 0.532 48 A N -3.978 118.928 122.820 0.143 0.000 1.819 48 A HA 0.100 4.409 4.320 -0.018 0.000 0.235 48 A C -1.973 175.709 177.584 0.165 0.000 2.731 48 A CA 0.346 52.427 52.037 0.073 0.000 2.132 48 A CB -0.564 18.479 19.000 0.070 0.000 0.337 48 A HN -0.222 8.104 8.150 0.293 0.000 0.964 49 Y N -3.993 116.311 120.300 0.006 0.000 2.436 49 Y HA 0.418 5.079 4.550 0.005 -0.108 0.327 49 Y C -3.463 172.445 175.900 0.013 0.000 1.138 49 Y CA -1.465 56.639 58.100 0.007 0.000 1.042 49 Y CB 1.363 39.825 38.460 0.003 0.000 1.302 49 Y HN 0.296 8.333 8.280 -0.405 0.000 0.439 50 A N 1.444 124.309 122.820 0.076 0.000 2.527 50 A HA 0.743 5.051 4.320 -0.020 0.000 0.293 50 A C -2.475 175.166 177.584 0.096 0.000 1.117 50 A CA -1.351 50.704 52.037 0.030 0.000 0.723 50 A CB 3.584 22.579 19.000 -0.009 0.000 1.313 50 A HN 0.322 8.444 8.150 0.120 0.100 0.411 51 K N -1.024 119.425 120.400 0.082 0.000 2.637 51 K HA 0.333 4.702 4.320 0.082 0.000 0.248 51 K C -2.035 174.605 176.600 0.065 0.000 0.971 51 K CA -0.522 55.816 56.287 0.086 0.000 0.858 51 K CB 2.452 35.017 32.500 0.108 0.000 1.170 51 K HN 0.621 8.772 8.250 0.059 0.135 0.443 52 V N 2.946 122.906 119.914 0.076 0.000 2.630 52 V HA 0.160 4.318 4.120 0.063 0.000 0.305 52 V C -2.690 173.408 176.094 0.006 0.000 1.046 52 V CA -2.048 60.286 62.300 0.056 0.000 0.934 52 V CB 3.520 35.410 31.823 0.111 0.000 1.003 52 V HN 0.512 8.760 8.190 0.097 0.000 0.451 53 Y N 6.852 127.107 120.300 -0.075 0.000 2.409 53 Y HA 0.577 5.238 4.550 -0.049 -0.140 0.339 53 Y C -1.149 174.627 175.900 -0.207 0.000 1.033 53 Y CA -2.955 55.081 58.100 -0.107 0.000 1.094 53 Y CB 3.201 41.603 38.460 -0.096 0.000 1.210 53 Y HN 0.407 8.677 8.280 0.136 0.091 0.456 54 V N 2.985 122.955 119.914 0.093 0.000 2.612 54 V HA 0.783 4.967 4.120 -0.299 -0.244 0.301 54 V C -1.271 174.693 176.094 -0.216 0.000 1.059 54 V CA -1.959 60.211 62.300 -0.216 0.000 0.886 54 V CB 2.722 34.361 31.823 -0.307 0.000 1.007 54 V HN 1.075 9.397 8.190 0.375 0.092 0.426 55 T N 5.518 119.789 114.554 -0.472 0.000 2.797 55 T HA 0.511 4.930 4.350 0.031 -0.050 0.279 55 T C -1.145 173.266 174.700 -0.482 0.000 0.991 55 T CA -2.419 59.511 62.100 -0.284 0.000 0.979 55 T CB 1.544 70.274 68.868 -0.230 0.000 0.943 55 T HN 0.433 8.270 8.240 -0.491 0.109 0.444 56 F N 5.556 125.520 119.950 0.025 0.000 2.618 56 F HA 0.198 4.737 4.527 0.020 0.000 0.332 56 F C -0.300 175.511 175.800 0.017 0.000 1.061 56 F CA -1.836 56.180 58.000 0.028 0.000 0.974 56 F CB 3.159 42.189 39.000 0.050 0.000 1.310 56 F HN -0.343 8.401 8.300 0.510 -0.139 0.491 57 L N -0.207 121.139 121.223 0.204 0.000 2.741 57 L HA 0.440 4.836 4.340 0.094 0.000 0.237 57 L C 0.449 177.381 176.870 0.103 0.000 1.178 57 L CA -0.958 53.949 54.840 0.113 0.000 0.973 57 L CB -0.331 41.768 42.059 0.067 0.000 1.255 57 L HN 0.244 8.608 8.230 0.223 0.000 0.498 58 N N 1.429 120.207 118.700 0.131 0.000 2.272 58 N HA -0.376 4.396 4.740 0.054 0.000 0.185 58 N C 1.530 177.066 175.510 0.044 0.000 1.014 58 N CA 3.743 56.831 53.050 0.064 0.000 0.870 58 N CB -0.242 38.252 38.487 0.012 0.000 0.975 58 N HN 0.111 8.542 8.380 0.215 0.078 0.433 59 D N -0.013 120.423 120.400 0.061 0.000 2.191 59 D HA -0.343 4.321 4.640 0.040 0.000 0.195 59 D C 1.150 177.469 176.300 0.031 0.000 1.003 59 D CA 2.550 56.578 54.000 0.045 0.000 0.867 59 D CB -0.049 40.782 40.800 0.051 0.000 0.926 59 D HN 0.111 8.512 8.370 0.089 0.023 0.450 60 K N -3.251 117.169 120.400 0.033 0.000 2.107 60 K HA -0.299 4.034 4.320 0.021 0.000 0.211 60 K C 0.534 177.144 176.600 0.017 0.000 1.049 60 K CA 2.325 58.627 56.287 0.024 0.000 0.927 60 K CB 0.416 32.930 32.500 0.025 0.000 0.714 60 K HN -0.289 7.865 8.250 0.042 0.121 0.452 61 D N -1.247 119.162 120.400 0.015 0.000 2.593 61 D HA 0.218 4.863 4.640 0.008 0.000 0.251 61 D C -0.843 175.459 176.300 0.004 0.000 1.140 61 D CA -1.142 52.863 54.000 0.008 0.000 0.855 61 D CB 1.743 42.545 40.800 0.004 0.000 1.267 61 D HN 0.099 8.367 8.370 0.018 0.113 0.532 62 E N 2.731 122.934 120.200 0.004 0.000 2.338 62 E HA -0.393 3.958 4.350 0.003 0.000 0.197 62 E C 0.430 177.025 176.600 -0.008 0.000 1.007 62 E CA 3.344 59.744 56.400 0.001 0.000 0.849 62 E CB 0.204 29.907 29.700 0.005 0.000 0.774 62 E HN 0.531 8.894 8.360 0.005 0.000 0.506 63 D N -0.895 119.500 120.400 -0.009 0.000 2.162 63 D HA -0.125 4.507 4.640 -0.015 0.000 0.203 63 D C 1.212 177.498 176.300 -0.023 0.000 0.967 63 D CA 3.701 57.692 54.000 -0.014 0.000 0.840 63 D CB -0.155 40.639 40.800 -0.010 0.000 0.972 63 D HN 0.189 8.517 8.370 -0.005 0.040 0.482 64 A N -0.912 121.895 122.820 -0.021 0.000 2.072 64 A HA 0.015 4.314 4.320 -0.035 0.000 0.216 64 A C 1.428 178.980 177.584 -0.053 0.000 1.156 64 A CA 2.289 54.308 52.037 -0.031 0.000 0.701 64 A CB -0.235 18.755 19.000 -0.016 0.000 0.816 64 A HN -0.696 7.357 8.150 -0.013 0.090 0.458 65 V N -1.353 118.536 119.914 -0.042 0.000 2.407 65 V HA -0.469 3.599 4.120 -0.086 0.000 0.245 65 V C 1.655 177.699 176.094 -0.083 0.000 1.041 65 V CA 4.044 66.308 62.300 -0.059 0.000 1.040 65 V CB 0.009 31.821 31.823 -0.018 0.000 0.671 65 V HN 0.247 8.209 8.190 -0.025 0.214 0.455 66 K N -0.126 120.240 120.400 -0.057 0.000 1.991 66 K HA -0.277 4.005 4.320 -0.063 0.000 0.207 66 K C 2.009 178.562 176.600 -0.079 0.000 1.045 66 K CA 3.421 59.673 56.287 -0.059 0.000 0.937 66 K CB -0.006 32.475 32.500 -0.033 0.000 0.720 66 K HN -0.288 7.829 8.250 -0.039 0.110 0.438 67 A N -2.337 120.444 122.820 -0.065 0.000 1.858 67 A HA -0.161 4.122 4.320 -0.061 0.000 0.216 67 A C 2.037 179.564 177.584 -0.095 0.000 1.190 67 A CA 3.113 55.111 52.037 -0.066 0.000 0.617 67 A CB -0.920 18.052 19.000 -0.046 0.000 0.827 67 A HN -0.053 8.066 8.150 -0.051 0.000 0.443 68 G N -1.397 107.340 108.800 -0.105 0.000 2.586 68 G HA2 -0.379 3.514 3.960 -0.111 0.000 0.218 68 G HA3 -0.379 3.639 3.960 -0.148 -0.146 0.218 68 G C 1.239 176.007 174.900 -0.220 0.000 1.216 68 G CA 1.853 46.868 45.100 -0.142 0.000 0.786 68 G HN -0.239 7.870 8.290 -0.087 0.128 0.583 69 I N 1.784 122.184 120.570 -0.283 0.000 2.248 69 I HA -0.527 3.307 4.170 -0.560 0.000 0.248 69 I C 1.596 177.504 176.117 -0.349 0.000 1.107 69 I CA 2.905 63.949 61.300 -0.427 0.000 1.373 69 I CB 0.092 37.840 38.000 -0.419 0.000 1.055 69 I HN -0.304 7.650 8.210 -0.237 0.113 0.418 70 K N -1.263 119.011 120.400 -0.210 0.000 2.097 70 K HA -0.304 3.929 4.320 -0.144 0.000 0.206 70 K C 1.955 178.487 176.600 -0.114 0.000 1.049 70 K CA 3.494 59.697 56.287 -0.140 0.000 0.933 70 K CB -0.508 31.939 32.500 -0.088 0.000 0.717 70 K HN -0.149 7.891 8.250 -0.175 0.104 0.442 71 A N -0.841 121.909 122.820 -0.116 0.000 1.929 71 A HA -0.096 4.193 4.320 -0.051 0.000 0.216 71 A C 2.147 179.686 177.584 -0.074 0.000 1.176 71 A CA 2.755 54.745 52.037 -0.079 0.000 0.628 71 A CB -0.641 18.315 19.000 -0.074 0.000 0.816 71 A HN -0.113 7.822 8.150 -0.134 0.135 0.444 72 L N -2.093 119.054 121.223 -0.127 0.000 2.291 72 L HA -0.333 4.001 4.340 -0.011 0.000 0.214 72 L C 1.228 178.077 176.870 -0.035 0.000 1.120 72 L CA 2.441 57.240 54.840 -0.070 0.000 0.799 72 L CB -0.048 41.948 42.059 -0.105 0.000 0.925 72 L HN -0.052 7.962 8.230 -0.198 0.097 0.446 73 Q N -1.915 117.816 119.800 -0.116 0.000 2.096 73 Q HA -0.299 4.082 4.340 0.068 0.000 0.197 73 Q C 3.031 179.041 176.000 0.018 0.000 0.964 73 Q CA 2.912 58.696 55.803 -0.032 0.000 0.838 73 Q CB 0.269 28.957 28.738 -0.083 0.000 0.906 73 Q HN 0.068 7.999 8.270 -0.179 0.232 0.444 74 E N -0.372 119.833 120.200 0.007 0.000 2.150 74 E HA -0.212 4.157 4.350 0.033 0.000 0.193 74 E C 1.063 177.732 176.600 0.116 0.000 0.985 74 E CA 2.221 58.648 56.400 0.045 0.000 0.814 74 E CB -0.286 29.437 29.700 0.040 0.000 0.752 74 E HN -0.201 8.146 8.360 -0.022 0.000 0.466 75 A N -1.592 121.293 122.820 0.107 0.000 2.302 75 A HA 0.137 4.753 4.320 0.493 0.000 0.219 75 A C 0.842 178.484 177.584 0.096 0.000 1.243 75 A CA 0.079 52.230 52.037 0.190 0.000 0.856 75 A CB -0.484 18.533 19.000 0.029 0.000 0.893 75 A HN -0.206 7.960 8.150 0.043 0.010 0.491 76 S N 0.775 116.495 115.700 0.034 0.000 2.380 76 S HA -0.350 4.026 4.470 -0.156 0.000 0.217 76 S C 2.329 176.897 174.600 -0.053 0.000 1.036 76 S CA 4.382 62.558 58.200 -0.040 0.000 1.050 76 S CB -0.433 62.787 63.200 0.034 0.000 1.016 76 S HN -0.285 7.836 8.310 0.052 0.220 0.419 77 G N -0.269 108.508 108.800 -0.038 0.000 2.516 77 G HA2 -0.253 3.669 3.960 -0.064 0.000 0.221 77 G HA3 -0.253 3.637 3.960 -0.117 0.000 0.221 77 G C 1.833 176.685 174.900 -0.080 0.000 1.107 77 G CA 2.063 47.114 45.100 -0.080 0.000 0.747 77 G HN 0.670 8.943 8.290 -0.028 0.000 0.567 78 F N 2.494 122.394 119.950 -0.084 0.000 2.187 78 F HA -0.145 4.349 4.527 -0.055 0.000 0.295 78 F C 1.529 177.271 175.800 -0.097 0.000 1.091 78 F CA 1.832 59.786 58.000 -0.076 0.000 1.308 78 F CB 0.463 39.420 39.000 -0.070 0.000 1.030 78 F HN -0.604 7.675 8.300 0.132 0.100 0.487 79 I N -3.148 117.449 120.570 0.044 0.000 2.353 79 I HA -0.484 3.673 4.170 -0.022 0.000 0.248 79 I C 1.488 177.567 176.117 -0.063 0.000 1.119 79 I CA 3.839 65.084 61.300 -0.092 0.000 1.417 79 I CB -0.428 37.339 38.000 -0.387 0.000 1.078 79 I HN 0.380 8.493 8.210 -0.007 0.093 0.421 80 R N 0.036 120.493 120.500 -0.072 0.000 2.066 80 R HA -0.442 3.890 4.340 -0.014 0.000 0.232 80 R C 1.717 178.014 176.300 -0.005 0.000 1.131 80 R CA 4.168 60.251 56.100 -0.028 0.000 0.955 80 R CB -0.131 30.152 30.300 -0.028 0.000 0.851 80 R HN 0.215 8.429 8.270 -0.094 0.000 0.432 81 S N -0.715 114.980 115.700 -0.007 0.000 2.387 81 S HA -0.191 4.274 4.470 -0.009 0.000 0.226 81 S C 2.138 176.756 174.600 0.030 0.000 1.026 81 S CA 2.947 61.145 58.200 -0.003 0.000 0.972 81 S CB -0.062 63.114 63.200 -0.041 0.000 0.814 81 S HN -0.196 7.986 8.310 -0.017 0.118 0.477 82 L N 1.948 123.208 121.223 0.063 0.000 2.131 82 L HA -0.261 4.126 4.340 0.078 0.000 0.210 82 L C 1.362 178.258 176.870 0.044 0.000 1.092 82 L CA 3.023 57.906 54.840 0.072 0.000 0.759 82 L CB 0.024 42.139 42.059 0.093 0.000 0.903 82 L HN 0.302 8.385 8.230 0.077 0.193 0.435 83 L N -0.860 120.384 121.223 0.035 0.000 1.993 83 L HA -0.450 3.914 4.340 0.039 0.000 0.206 83 L C 1.969 178.855 176.870 0.028 0.000 1.074 83 L CA 3.523 58.384 54.840 0.035 0.000 0.746 83 L CB -0.583 41.502 42.059 0.042 0.000 0.896 83 L HN 0.016 8.058 8.230 0.029 0.204 0.435 84 G N -2.021 106.792 108.800 0.021 0.000 2.556 84 G HA2 -0.498 3.471 3.960 0.014 0.000 0.220 84 G HA3 -0.498 3.468 3.960 0.010 0.000 0.220 84 G C 1.245 176.154 174.900 0.015 0.000 1.156 84 G CA 2.358 47.467 45.100 0.015 0.000 0.766 84 G HN -0.061 8.240 8.290 0.019 0.000 0.583 85 K N 1.076 121.487 120.400 0.018 0.000 2.062 85 K HA -0.241 4.087 4.320 0.014 0.000 0.205 85 K C 2.963 179.575 176.600 0.021 0.000 1.051 85 K CA 2.719 59.017 56.287 0.019 0.000 0.941 85 K CB 0.008 32.521 32.500 0.023 0.000 0.719 85 K HN -0.155 8.111 8.250 0.021 -0.003 0.440 86 A N 0.479 123.314 122.820 0.026 0.000 1.972 86 A HA -0.159 4.176 4.320 0.024 0.000 0.219 86 A C 1.341 178.938 177.584 0.022 0.000 1.169 86 A CA 2.824 54.877 52.037 0.026 0.000 0.635 86 A CB -0.191 18.827 19.000 0.031 0.000 0.810 86 A HN 0.253 8.213 8.150 0.029 0.207 0.446 87 M N -5.872 113.740 119.600 0.021 0.000 2.405 87 M HA 0.118 4.608 4.480 0.018 0.000 0.292 87 M C -1.400 174.908 176.300 0.013 0.000 1.111 87 M CA -1.157 54.154 55.300 0.018 0.000 0.979 87 M CB 0.260 32.871 32.600 0.019 0.000 1.426 87 M HN 0.064 8.151 8.290 0.022 0.216 0.509 88 R N -0.751 119.757 120.500 0.013 0.000 2.403 88 R HA -0.421 3.990 4.340 0.009 -0.065 0.234 88 R C -1.123 175.181 176.300 0.007 0.000 0.807 88 R CA 1.073 57.179 56.100 0.010 0.000 0.615 88 R CB -2.340 27.965 30.300 0.009 0.000 1.559 88 R HN -0.422 7.636 8.270 0.015 0.221 0.538 89 L N 0.261 121.487 121.223 0.006 0.000 2.670 89 L HA 0.198 4.539 4.340 0.003 0.000 0.251 89 L C -0.604 176.266 176.870 0.001 0.000 1.548 89 L CA -1.576 53.265 54.840 0.003 0.000 1.643 89 L CB 1.993 44.053 42.059 0.003 0.000 2.174 89 L HN -0.288 7.946 8.230 0.007 0.000 0.585 90 R N -3.558 116.941 120.500 -0.001 0.000 3.001 90 R HA 0.204 4.543 4.340 -0.001 0.000 0.160 90 R C 0.571 176.869 176.300 -0.003 0.000 0.830 90 R CA 0.393 56.492 56.100 -0.002 0.000 1.363 90 R CB -0.070 30.229 30.300 -0.002 0.000 1.669 90 R HN -0.117 8.151 8.270 -0.003 0.000 0.553 91 I N -2.680 117.885 120.570 -0.007 0.000 2.227 91 I HA -0.393 3.771 4.170 -0.011 0.000 0.250 91 I C -1.013 175.099 176.117 -0.008 0.000 1.087 91 I CA 2.028 63.320 61.300 -0.013 0.000 1.352 91 I CB -0.781 37.203 38.000 -0.026 0.000 1.043 91 I HN -0.370 7.835 8.210 -0.008 0.000 0.425 92 V N -3.349 116.562 119.914 -0.005 0.000 5.571 92 V HA -0.297 3.825 4.120 0.002 0.000 0.179 92 V C -2.147 173.949 176.094 0.004 0.000 0.722 92 V CA -0.038 62.263 62.300 0.000 0.000 0.545 92 V CB -1.557 30.266 31.823 0.000 0.000 0.179 92 V HN -0.153 8.021 8.190 -0.004 0.014 0.421 93 P HA 0.109 4.591 4.420 0.020 -0.050 0.274 93 P C -0.620 176.698 177.300 0.030 0.000 1.237 93 P CA -1.310 61.793 63.100 0.004 0.000 0.793 93 P CB 1.021 32.689 31.700 -0.054 0.000 0.977 94 E N 0.276 120.516 120.200 0.065 0.000 2.443 94 E HA -0.157 4.218 4.350 0.042 0.000 0.310 94 E C -1.084 175.558 176.600 0.070 0.000 1.202 94 E CA -0.213 56.227 56.400 0.066 0.000 1.301 94 E CB -1.202 28.547 29.700 0.081 0.000 1.104 94 E HN 0.128 8.481 8.360 0.099 0.067 0.487 95 L N 3.520 124.778 121.223 0.059 0.000 2.536 95 L HA -0.084 4.359 4.340 0.079 -0.056 0.282 95 L C -0.464 176.470 176.870 0.107 0.000 1.174 95 L CA 0.166 55.054 54.840 0.081 0.000 0.989 95 L CB -0.546 41.563 42.059 0.084 0.000 1.311 95 L HN 0.436 8.644 8.230 0.045 0.049 0.455 96 T N 5.003 119.602 114.554 0.075 0.000 2.802 96 T HA -0.071 4.307 4.350 0.047 0.000 0.305 96 T C -1.271 173.515 174.700 0.143 0.000 1.053 96 T CA 0.988 63.108 62.100 0.034 0.000 1.058 96 T CB 1.521 70.323 68.868 -0.111 0.000 0.988 96 T HN -0.188 8.011 8.240 0.062 0.078 0.539 97 F N 4.663 124.515 119.950 -0.164 0.000 2.366 97 F HA 0.191 4.712 4.527 -0.010 0.000 0.366 97 F C -1.369 174.096 175.800 -0.559 0.000 1.096 97 F CA -1.406 56.522 58.000 -0.121 0.000 1.060 97 F CB 1.073 40.146 39.000 0.122 0.000 1.282 97 F HN 0.268 8.611 8.300 0.072 0.000 0.450 98 F N 7.209 126.857 119.950 -0.503 0.000 2.411 98 F HA 0.116 4.112 4.527 -0.884 0.000 0.355 98 F C -1.874 173.754 175.800 -0.286 0.000 1.117 98 F CA -1.011 56.628 58.000 -0.601 0.000 1.139 98 F CB 1.905 40.543 39.000 -0.603 0.000 1.120 98 F HN 1.012 9.221 8.300 -0.153 0.000 0.493 99 Y N 3.055 123.629 120.300 0.458 0.000 2.504 99 Y HA 0.521 5.659 4.550 0.585 -0.237 0.339 99 Y C -0.318 175.836 175.900 0.424 0.000 0.974 99 Y CA -3.029 55.345 58.100 0.456 0.000 1.232 99 Y CB -0.265 38.346 38.460 0.251 0.000 1.108 99 Y HN 0.383 8.183 8.280 -0.799 0.000 0.509 100 D N 5.274 125.949 120.400 0.459 0.000 2.493 100 D HA 0.187 4.999 4.640 0.287 0.000 0.235 100 D C -1.150 175.259 176.300 0.181 0.000 1.117 100 D CA -1.278 52.862 54.000 0.234 0.000 0.930 100 D CB 0.121 40.857 40.800 -0.106 0.000 1.010 100 D HN 0.546 9.042 8.370 0.405 0.117 0.514 101 N N 3.070 121.915 118.700 0.240 0.000 2.495 101 N HA 0.306 5.311 4.740 0.219 -0.133 0.294 101 N C 0.830 176.402 175.510 0.103 0.000 1.276 101 N CA -1.317 51.853 53.050 0.201 0.000 0.973 101 N CB 1.808 40.419 38.487 0.207 0.000 1.143 101 N HN -0.503 8.033 8.380 0.260 0.000 0.589 102 S N -0.884 114.865 115.700 0.083 0.000 2.660 102 S HA 0.019 4.545 4.470 0.036 -0.034 0.227 102 S C -0.052 174.577 174.600 0.049 0.000 0.948 102 S CA 1.680 59.909 58.200 0.049 0.000 0.948 102 S CB -0.402 62.820 63.200 0.037 0.000 0.779 102 S HN 0.318 8.687 8.310 0.097 0.000 0.487 103 L N 0.397 121.659 121.223 0.064 0.000 2.640 103 L HA 0.270 4.789 4.340 0.043 -0.154 0.230 103 L C -0.734 176.172 176.870 0.060 0.000 1.123 103 L CA 0.650 55.524 54.840 0.055 0.000 0.900 103 L CB 0.455 42.546 42.059 0.053 0.000 1.146 103 L HN -0.353 7.835 8.230 0.085 0.093 0.484 104 V N -1.068 118.886 119.914 0.067 0.000 3.382 104 V HA 0.061 4.218 4.120 0.061 0.000 0.296 104 V C -0.205 175.917 176.094 0.046 0.000 1.529 104 V CA 1.265 63.605 62.300 0.067 0.000 1.048 104 V CB 1.409 33.293 31.823 0.101 0.000 0.878 104 V HN -0.702 7.467 8.190 0.067 0.060 0.442 105 E N -1.029 119.192 120.200 0.034 0.000 2.662 105 E HA 0.026 4.386 4.350 0.016 0.000 0.205 105 E C -0.236 176.372 176.600 0.012 0.000 1.003 105 E CA 0.273 56.683 56.400 0.016 0.000 1.685 105 E CB 1.232 30.932 29.700 0.001 0.000 2.386 105 E HN -0.347 8.036 8.360 0.038 0.000 1.092 106 G N -1.464 107.346 108.800 0.017 0.000 2.205 106 G HA2 -0.367 3.790 3.960 0.019 0.000 0.261 106 G HA3 -0.367 3.600 3.960 0.012 0.000 0.261 106 G C -0.053 174.850 174.900 0.005 0.000 0.980 106 G CA 1.175 46.283 45.100 0.013 0.000 0.632 106 G HN 0.361 8.548 8.290 0.025 0.118 0.533 107 M N -2.028 117.570 119.600 -0.003 0.000 2.692 107 M HA 0.068 4.543 4.480 -0.009 0.000 0.372 107 M C -0.959 175.326 176.300 -0.024 0.000 1.192 107 M CA -0.590 54.702 55.300 -0.013 0.000 0.928 107 M CB 0.282 32.872 32.600 -0.018 0.000 1.366 107 M HN -0.313 7.893 8.290 -0.003 0.083 0.517 108 R N 0.000 120.491 120.500 -0.016 0.000 2.786 108 R HA 0.000 4.307 4.340 -0.055 0.000 0.208 108 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 108 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 108 R HN 0.000 8.214 8.270 0.000 0.056 0.535