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 1fi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 D N 2.031 122.447 120.400 0.026 0.000 2.425 2 D HA -0.004 4.645 4.640 0.015 0.000 0.247 2 D C 1.469 177.787 176.300 0.029 0.000 1.147 2 D CA 0.014 54.026 54.000 0.020 0.000 0.879 2 D CB 1.814 42.621 40.800 0.011 0.000 1.179 2 D HN 0.381 9.236 8.370 0.028 -0.468 0.456 3 V N 7.224 127.155 119.914 0.030 0.000 2.358 3 V HA -0.407 3.859 4.120 0.106 -0.083 0.246 3 V C 1.609 177.705 176.094 0.003 0.000 1.047 3 V CA 3.964 66.298 62.300 0.058 0.000 1.035 3 V CB 0.424 32.282 31.823 0.058 0.000 0.658 3 V HN 0.394 8.595 8.190 0.018 0.000 0.452 4 E N -0.949 119.237 120.200 -0.024 0.000 2.028 4 E HA -0.227 4.061 4.350 -0.103 0.000 0.191 4 E C 2.311 178.861 176.600 -0.083 0.000 0.988 4 E CA 3.071 59.432 56.400 -0.066 0.000 0.799 4 E CB -0.355 29.319 29.700 -0.043 0.000 0.755 4 E HN 0.021 8.829 8.360 -0.009 -0.454 0.447 5 K N -0.695 119.681 120.400 -0.041 0.000 2.032 5 K HA -0.320 3.976 4.320 -0.039 0.000 0.209 5 K C 2.220 178.801 176.600 -0.032 0.000 1.048 5 K CA 3.158 59.427 56.287 -0.030 0.000 0.927 5 K CB -0.239 32.258 32.500 -0.005 0.000 0.712 5 K HN 0.280 8.971 8.250 -0.023 -0.455 0.441 6 G N -1.154 107.642 108.800 -0.007 0.000 2.476 6 G HA2 -0.376 3.653 3.960 0.082 0.000 0.218 6 G HA3 -0.376 3.845 3.960 0.111 -0.194 0.218 6 G C 0.891 175.742 174.900 -0.082 0.000 1.164 6 G CA 2.133 47.260 45.100 0.045 0.000 0.768 6 G HN 0.213 8.396 8.290 0.007 0.111 0.560 7 K N 1.826 121.963 120.400 -0.439 0.000 1.991 7 K HA -0.437 2.521 4.320 -2.271 0.000 0.212 7 K C 2.236 178.612 176.600 -0.374 0.000 1.049 7 K CA 3.363 59.038 56.287 -1.020 0.000 0.932 7 K CB -0.044 31.937 32.500 -0.865 0.000 0.717 7 K HN 0.076 7.950 8.250 -0.297 0.198 0.441 8 K N -1.536 118.742 120.400 -0.202 0.000 2.057 8 K HA -0.268 3.991 4.320 -0.100 0.000 0.207 8 K C 2.783 179.359 176.600 -0.041 0.000 1.049 8 K CA 1.993 58.221 56.287 -0.099 0.000 0.931 8 K CB -0.751 31.704 32.500 -0.074 0.000 0.714 8 K HN -0.221 7.911 8.250 -0.196 0.000 0.440 9 I N 0.156 120.722 120.570 -0.007 0.000 2.127 9 I HA -0.563 3.615 4.170 0.013 0.000 0.241 9 I C 1.613 177.773 176.117 0.070 0.000 1.075 9 I CA 4.154 65.476 61.300 0.038 0.000 1.334 9 I CB -0.157 37.885 38.000 0.071 0.000 1.040 9 I HN 0.291 8.378 8.210 -0.023 0.109 0.405 10 F N 0.897 120.845 119.950 -0.003 0.000 2.091 10 F HA -0.404 4.170 4.527 0.079 0.000 0.299 10 F C 1.968 177.778 175.800 0.017 0.000 1.103 10 F CA 3.546 61.576 58.000 0.051 0.000 1.228 10 F CB 0.108 39.206 39.000 0.164 0.000 0.984 10 F HN 0.104 8.546 8.300 0.237 0.000 0.477 11 V N -2.231 117.693 119.914 0.017 0.000 2.407 11 V HA -0.482 3.578 4.120 -0.100 0.000 0.248 11 V C 1.547 177.563 176.094 -0.131 0.000 1.055 11 V CA 3.651 65.911 62.300 -0.067 0.000 1.049 11 V CB -0.841 30.979 31.823 -0.005 0.000 0.662 11 V HN 0.033 8.295 8.190 0.120 0.000 0.455 12 Q N -3.160 116.579 119.800 -0.101 0.000 2.389 12 Q HA -0.123 4.158 4.340 -0.098 0.000 0.204 12 Q C 1.585 177.504 176.000 -0.136 0.000 0.944 12 Q CA 1.650 57.393 55.803 -0.099 0.000 0.908 12 Q CB 0.268 28.967 28.738 -0.064 0.000 1.002 12 Q HN 0.013 8.036 8.270 -0.066 0.207 0.493 13 K N -1.645 118.659 120.400 -0.159 0.000 2.216 13 K HA 0.095 4.284 4.320 -0.218 0.000 0.207 13 K C 1.271 177.737 176.600 -0.224 0.000 1.041 13 K CA 1.522 57.705 56.287 -0.172 0.000 0.966 13 K CB 0.815 33.290 32.500 -0.042 0.000 0.955 13 K HN 0.277 8.298 8.250 -0.154 0.136 0.468 14 C N -2.686 116.404 119.300 -0.350 0.000 2.406 14 C HA 0.396 4.771 4.460 -0.142 0.000 0.343 14 C C 1.837 176.587 174.990 -0.401 0.000 1.397 14 C CA -0.334 58.472 59.018 -0.353 0.000 2.069 14 C CB 0.943 28.406 27.740 -0.461 0.000 2.374 14 C HN 0.013 7.851 8.230 -0.471 0.108 0.545 15 A N 2.304 124.750 122.820 -0.624 0.000 1.698 15 A HA -0.491 3.690 4.320 -0.374 -0.086 0.315 15 A C 1.556 179.053 177.584 -0.145 0.000 3.574 15 A CA 2.819 54.648 52.037 -0.347 0.000 0.952 15 A CB -1.172 17.703 19.000 -0.209 0.000 0.759 15 A HN -0.034 7.553 8.150 -0.937 0.000 0.516 16 Q N -3.741 115.987 119.800 -0.121 0.000 2.903 16 Q HA -0.059 4.249 4.340 -0.053 0.000 0.295 16 Q C -1.439 174.513 176.000 -0.079 0.000 1.157 16 Q CA 0.547 56.304 55.803 -0.076 0.000 0.930 16 Q CB -2.365 26.333 28.738 -0.067 0.000 1.571 16 Q HN 0.378 8.562 8.270 -0.144 0.000 0.440 17 C N -2.687 116.562 119.300 -0.086 0.000 4.698 17 C HA 0.219 4.608 4.460 -0.118 0.000 0.490 17 C C -1.391 173.498 174.990 -0.167 0.000 0.998 17 C CA 0.502 59.440 59.018 -0.133 0.000 2.467 17 C CB 2.594 30.244 27.740 -0.150 0.000 3.193 17 C HN 0.418 8.500 8.230 -0.069 0.107 0.390 18 H N -0.372 118.677 119.070 -0.035 0.000 2.731 18 H HA 0.452 5.017 4.556 0.015 0.000 0.368 18 H C -0.495 174.977 175.328 0.240 0.000 1.168 18 H CA -0.220 55.876 56.048 0.080 0.000 1.181 18 H CB 3.933 33.812 29.762 0.194 0.000 1.743 18 H HN -0.626 7.682 8.280 0.048 0.000 0.547 19 T N 0.889 115.675 114.554 0.387 0.000 3.058 19 T HA 0.114 4.686 4.350 0.370 0.000 0.247 19 T C -0.072 174.717 174.700 0.149 0.000 0.987 19 T CA 1.051 63.319 62.100 0.281 0.000 1.062 19 T CB 1.572 70.493 68.868 0.088 0.000 1.048 19 T HN 0.479 8.897 8.240 0.297 0.000 0.468 20 V N -4.158 115.754 119.914 -0.004 0.000 4.448 20 V HA -0.428 3.695 4.120 -0.137 -0.085 0.248 20 V C -2.239 173.733 176.094 -0.204 0.000 0.492 20 V CA 1.416 63.585 62.300 -0.219 0.000 0.835 20 V CB -2.863 28.592 31.823 -0.612 0.000 0.834 20 V HN -0.298 7.992 8.190 0.068 -0.059 1.243 21 E N -5.396 114.702 120.200 -0.169 0.000 2.430 21 E HA 0.302 4.388 4.350 -0.440 0.000 0.279 21 E C -1.638 174.701 176.600 -0.436 0.000 1.003 21 E CA -2.577 53.634 56.400 -0.315 0.000 0.801 21 E CB 3.475 33.056 29.700 -0.198 0.000 1.313 21 E HN -0.611 7.886 8.360 -0.104 -0.200 0.459 22 K N 4.706 124.714 120.400 -0.652 0.000 2.228 22 K HA -0.293 3.668 4.320 -0.598 0.000 0.284 22 K C 0.339 176.797 176.600 -0.236 0.000 1.088 22 K CA 0.901 56.849 56.287 -0.564 0.000 0.941 22 K CB -2.491 29.675 32.500 -0.556 0.000 1.158 22 K HN 0.460 8.329 8.250 -0.635 0.000 0.438 23 G N 5.244 113.947 108.800 -0.161 0.000 2.296 23 G HA2 -0.216 3.691 3.960 -0.089 0.000 0.188 23 G HA3 -0.216 3.685 3.960 -0.099 0.000 0.188 23 G C -0.526 174.304 174.900 -0.117 0.000 1.000 23 G CA -0.465 44.568 45.100 -0.111 0.000 0.672 23 G HN -0.033 8.163 8.290 -0.156 0.000 0.483 24 G N 1.581 110.306 108.800 -0.125 0.000 2.192 24 G HA2 -0.202 3.710 3.960 -0.079 0.000 0.258 24 G HA3 -0.202 3.760 3.960 -0.083 -0.052 0.258 24 G C -0.234 174.559 174.900 -0.178 0.000 1.185 24 G CA 0.342 45.378 45.100 -0.107 0.000 0.976 24 G HN -0.054 7.974 8.290 -0.150 0.171 0.446 25 K N 2.933 123.222 120.400 -0.184 0.000 2.180 25 K HA -0.118 3.889 4.320 -0.521 0.000 0.251 25 K C 0.351 176.777 176.600 -0.291 0.000 1.014 25 K CA -0.243 55.859 56.287 -0.308 0.000 0.913 25 K CB 0.930 33.340 32.500 -0.150 0.000 1.008 25 K HN -0.261 7.919 8.250 -0.116 0.000 0.490 26 H N -0.088 118.988 119.070 0.009 0.000 2.326 26 H HA -0.233 4.297 4.556 -0.043 0.000 0.301 26 H C 1.444 176.758 175.328 -0.023 0.000 1.081 26 H CA 2.710 58.765 56.048 0.012 0.000 1.334 26 H CB 0.070 29.902 29.762 0.117 0.000 1.385 26 H HN 0.242 8.110 8.280 -0.686 0.000 0.504 27 K N -3.556 116.915 120.400 0.118 0.000 1.956 27 K HA -0.411 3.960 4.320 0.085 0.000 0.109 27 K C 0.704 177.355 176.600 0.085 0.000 1.240 27 K CA 2.008 58.334 56.287 0.065 0.000 0.472 27 K CB -0.472 32.024 32.500 -0.006 0.000 0.548 27 K HN -0.103 8.236 8.250 0.148 0.000 0.964 28 T N 0.430 114.985 114.554 0.002 0.000 3.053 28 T HA 0.172 4.606 4.350 0.140 0.000 0.236 28 T C 0.298 174.925 174.700 -0.122 0.000 0.996 28 T CA 1.401 63.513 62.100 0.020 0.000 1.185 28 T CB 1.517 70.384 68.868 -0.001 0.000 0.892 28 T HN 0.013 8.222 8.240 -0.052 0.000 0.432 29 G N 2.170 110.758 108.800 -0.353 0.000 2.355 29 G HA2 0.296 3.890 3.960 -0.610 0.000 0.276 29 G HA3 0.296 3.496 3.960 -1.346 -0.048 0.276 29 G C -2.132 172.416 174.900 -0.585 0.000 1.198 29 G CA -1.843 42.818 45.100 -0.731 0.000 0.876 29 G HN -0.640 7.467 8.290 -0.304 0.000 0.478 30 P HA -0.112 3.887 4.420 -0.701 0.000 0.269 30 P C -0.713 176.502 177.300 -0.141 0.000 1.209 30 P CA -1.100 61.605 63.100 -0.659 0.000 0.776 30 P CB 0.919 32.099 31.700 -0.866 0.000 0.876 31 N N 0.955 119.591 118.700 -0.106 0.000 2.411 31 N HA -0.268 4.496 4.740 0.040 0.000 0.282 31 N C 0.373 175.886 175.510 0.005 0.000 1.322 31 N CA 0.552 53.595 53.050 -0.013 0.000 0.943 31 N CB -1.011 37.450 38.487 -0.043 0.000 1.266 31 N HN 0.351 8.639 8.380 -0.153 0.000 0.486 32 L N 4.062 125.289 121.223 0.008 0.000 2.711 32 L HA -0.143 4.145 4.340 -0.087 0.000 0.242 32 L C -0.256 176.588 176.870 -0.045 0.000 1.153 32 L CA -0.744 54.050 54.840 -0.078 0.000 0.898 32 L CB -0.642 41.289 42.059 -0.214 0.000 1.044 32 L HN -0.159 8.114 8.230 0.072 0.000 0.437 33 H N 0.592 119.592 119.070 -0.117 0.000 3.145 33 H HA -0.353 4.217 4.556 -0.149 -0.103 0.288 33 H C 0.712 175.999 175.328 -0.069 0.000 0.969 33 H CA 2.244 58.226 56.048 -0.110 0.000 1.444 33 H CB -0.684 29.022 29.762 -0.092 0.000 1.500 33 H HN -0.790 7.645 8.280 0.104 -0.092 0.552 34 G N 7.814 116.471 108.800 -0.238 0.000 2.131 34 G HA2 -0.355 3.489 3.960 -0.193 0.000 0.223 34 G HA3 -0.355 3.466 3.960 -0.231 0.000 0.223 34 G C -0.496 174.381 174.900 -0.039 0.000 0.990 34 G CA 0.158 45.144 45.100 -0.189 0.000 0.671 34 G HN 0.640 8.671 8.290 -0.202 0.138 0.521 35 L N -1.420 119.801 121.223 -0.003 0.000 1.971 35 L HA -0.197 4.109 4.340 -0.056 0.000 0.215 35 L C -0.472 176.479 176.870 0.135 0.000 1.072 35 L CA 2.564 57.415 54.840 0.019 0.000 0.758 35 L CB 0.404 42.459 42.059 -0.008 0.000 0.889 35 L HN -0.231 7.932 8.230 -0.035 0.046 0.433 36 F N -2.735 117.187 119.950 -0.047 0.000 2.462 36 F HA -0.065 4.702 4.527 0.073 -0.196 0.360 36 F C 0.966 176.767 175.800 0.001 0.000 1.134 36 F CA 0.422 58.424 58.000 0.004 0.000 1.148 36 F CB -1.061 37.919 39.000 -0.034 0.000 1.147 36 F HN -0.832 7.764 8.300 0.494 0.000 0.550 37 G N 5.677 114.541 108.800 0.108 0.000 2.237 37 G HA2 -0.362 3.624 3.960 0.044 0.000 0.153 37 G HA3 -0.362 3.636 3.960 0.063 0.000 0.153 37 G C -1.549 173.384 174.900 0.056 0.000 1.039 37 G CA -0.124 45.015 45.100 0.065 0.000 0.719 37 G HN -0.012 8.315 8.290 0.061 0.000 0.491 38 R N -1.704 118.846 120.500 0.083 0.000 2.734 38 R HA 0.185 4.563 4.340 0.063 0.000 0.271 38 R C -2.215 174.163 176.300 0.130 0.000 1.021 38 R CA -0.927 55.233 56.100 0.099 0.000 0.893 38 R CB 2.592 32.955 30.300 0.106 0.000 1.244 38 R HN -0.626 7.705 8.270 0.102 0.000 0.464 39 K N 0.060 120.520 120.400 0.101 0.000 2.148 39 K HA 0.609 5.072 4.320 -0.074 -0.187 0.239 39 K C 1.342 178.067 176.600 0.208 0.000 1.018 39 K CA -0.433 55.886 56.287 0.055 0.000 0.923 39 K CB 1.013 33.528 32.500 0.026 0.000 1.117 39 K HN 0.221 8.530 8.250 0.098 0.000 0.477 40 T N -0.866 113.790 114.554 0.171 0.000 2.588 40 T HA -0.157 4.645 4.350 0.752 0.000 0.261 40 T C 1.655 176.568 174.700 0.355 0.000 1.069 40 T CA 3.073 65.407 62.100 0.390 0.000 1.172 40 T CB -0.307 68.717 68.868 0.260 0.000 0.863 40 T HN -0.024 8.209 8.240 -0.013 0.000 0.408 41 G N 1.858 110.833 108.800 0.291 0.000 3.180 41 G HA2 -0.104 4.198 3.960 0.570 0.000 0.252 41 G HA3 -0.104 4.021 3.960 0.276 0.000 0.252 41 G C -1.040 174.103 174.900 0.406 0.000 0.871 41 G CA -0.079 45.257 45.100 0.392 0.000 1.979 41 G HN 0.129 8.544 8.290 0.209 0.000 0.624 42 Q N -0.128 119.845 119.800 0.288 0.000 3.007 42 Q HA 0.209 4.650 4.340 0.169 0.000 0.321 42 Q C -2.253 173.794 176.000 0.079 0.000 0.784 42 Q CA -0.862 55.041 55.803 0.167 0.000 0.990 42 Q CB 0.518 29.343 28.738 0.144 0.000 1.493 42 Q HN -0.080 8.268 8.270 0.292 0.098 0.382 43 A N 1.313 124.107 122.820 -0.042 0.000 2.306 43 A HA 0.407 4.757 4.320 0.050 0.000 0.314 43 A C -1.812 175.751 177.584 -0.034 0.000 1.164 43 A CA -2.339 49.687 52.037 -0.018 0.000 0.822 43 A CB 0.666 19.702 19.000 0.059 0.000 1.130 43 A HN -0.236 7.788 8.150 -0.210 0.000 0.496 44 P HA -0.005 4.432 4.420 0.028 0.000 0.252 44 P C 0.073 177.422 177.300 0.082 0.000 1.727 44 P CA -0.548 62.584 63.100 0.053 0.000 1.134 44 P CB -1.376 30.366 31.700 0.069 0.000 1.876 45 G N 4.105 112.913 108.800 0.013 0.000 2.305 45 G HA2 -0.322 3.609 3.960 -0.048 0.000 0.287 45 G HA3 -0.322 3.646 3.960 0.013 0.000 0.287 45 G C -0.845 174.067 174.900 0.019 0.000 1.036 45 G CA 0.211 45.308 45.100 -0.005 0.000 0.887 45 G HN -0.026 8.210 8.290 -0.038 0.031 0.505 46 F N -1.740 118.125 119.950 -0.142 0.000 2.508 46 F HA 0.300 4.769 4.527 -0.098 0.000 0.325 46 F C -1.436 174.268 175.800 -0.160 0.000 1.090 46 F CA -2.504 55.431 58.000 -0.110 0.000 0.945 46 F CB 2.388 41.367 39.000 -0.034 0.000 1.156 46 F HN -0.867 7.418 8.300 -0.025 0.000 0.463 47 T N 9.954 123.841 114.554 -1.112 0.000 2.750 47 T HA -0.106 4.028 4.350 -0.360 0.000 0.286 47 T C -0.580 173.553 174.700 -0.945 0.000 0.911 47 T CA 0.339 61.972 62.100 -0.779 0.000 1.130 47 T CB -0.027 68.547 68.868 -0.490 0.000 0.873 47 T HN 0.150 7.800 8.240 -0.984 0.000 0.536 48 Y N 5.707 125.740 120.300 -0.445 0.000 2.298 48 Y HA -0.003 4.492 4.550 -0.092 0.000 0.329 48 Y C 0.154 176.003 175.900 -0.084 0.000 1.293 48 Y CA -3.738 54.272 58.100 -0.151 0.000 1.388 48 Y CB -0.174 38.303 38.460 0.029 0.000 1.309 48 Y HN -0.053 8.417 8.280 0.317 0.000 0.544 49 T N -3.755 110.915 114.554 0.195 0.000 2.929 49 T HA 0.123 4.508 4.350 0.059 0.000 0.284 49 T C 0.404 175.142 174.700 0.062 0.000 1.014 49 T CA -1.363 60.800 62.100 0.106 0.000 1.051 49 T CB 1.657 70.606 68.868 0.136 0.000 1.028 49 T HN -0.100 8.310 8.240 0.283 0.000 0.485 50 D N 3.908 124.316 120.400 0.014 0.000 2.400 50 D HA -0.175 4.434 4.640 -0.052 0.000 0.242 50 D C -0.756 175.562 176.300 0.031 0.000 1.077 50 D CA 2.073 56.068 54.000 -0.009 0.000 0.943 50 D CB -1.203 39.588 40.800 -0.015 0.000 0.882 50 D HN 0.543 8.917 8.370 0.007 0.000 0.529 51 A N -2.221 120.647 122.820 0.079 0.000 1.993 51 A HA 0.050 4.419 4.320 0.081 0.000 0.202 51 A C 0.836 178.517 177.584 0.162 0.000 1.461 51 A CA 1.302 53.405 52.037 0.109 0.000 0.824 51 A CB 0.921 19.994 19.000 0.122 0.000 1.024 51 A HN -0.344 7.721 8.150 0.100 0.145 0.507 52 N N -0.733 118.099 118.700 0.220 0.000 2.058 52 N HA -0.311 4.642 4.740 0.354 0.000 0.191 52 N C 1.838 177.488 175.510 0.233 0.000 1.037 52 N CA 2.932 56.161 53.050 0.299 0.000 0.848 52 N CB -0.043 38.665 38.487 0.368 0.000 1.021 52 N HN -0.593 7.915 8.380 0.213 0.000 0.422 53 K N -0.947 119.551 120.400 0.162 0.000 2.057 53 K HA -0.342 4.067 4.320 0.149 0.000 0.207 53 K C 2.439 179.068 176.600 0.049 0.000 1.049 53 K CA 3.409 59.745 56.287 0.080 0.000 0.931 53 K CB -0.218 32.220 32.500 -0.104 0.000 0.714 53 K HN -0.600 7.736 8.250 0.144 0.000 0.440 54 N N -3.165 115.559 118.700 0.041 0.000 2.289 54 N HA -0.222 4.520 4.740 0.003 0.000 0.184 54 N C 1.293 176.823 175.510 0.033 0.000 1.016 54 N CA 2.405 55.470 53.050 0.024 0.000 0.872 54 N CB -0.062 38.439 38.487 0.024 0.000 0.973 54 N HN 0.060 8.459 8.380 0.051 0.011 0.433 55 K N -0.553 119.886 120.400 0.066 0.000 2.002 55 K HA -0.178 4.171 4.320 0.049 0.000 0.209 55 K C 0.971 177.569 176.600 -0.003 0.000 1.048 55 K CA 1.542 57.862 56.287 0.055 0.000 0.930 55 K CB 0.479 33.049 32.500 0.116 0.000 0.714 55 K HN -0.577 7.580 8.250 0.102 0.155 0.438 56 G N -0.944 107.852 108.800 -0.007 0.000 2.338 56 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.296 56 G HA3 -0.311 3.634 3.960 -0.025 0.000 0.296 56 G C -0.720 174.123 174.900 -0.095 0.000 1.040 56 G CA 0.381 45.460 45.100 -0.035 0.000 1.004 56 G HN -0.185 8.124 8.290 0.032 0.000 0.509 57 I N -7.274 113.182 120.570 -0.190 0.000 3.100 57 I HA 0.525 4.572 4.170 -0.206 0.000 0.312 57 I C -1.388 174.474 176.117 -0.424 0.000 1.063 57 I CA -3.032 58.088 61.300 -0.300 0.000 1.031 57 I CB 2.652 40.425 38.000 -0.380 0.000 1.243 57 I HN -0.997 7.093 8.210 -0.201 0.000 0.483 58 T N -3.513 110.787 114.554 -0.424 0.000 2.943 58 T HA 0.394 4.704 4.350 -0.345 -0.167 0.284 58 T C -0.401 173.914 174.700 -0.642 0.000 1.015 58 T CA -1.355 60.500 62.100 -0.409 0.000 1.042 58 T CB 1.814 70.562 68.868 -0.200 0.000 1.055 58 T HN -0.053 7.971 8.240 -0.359 0.000 0.500 59 W N 1.268 122.430 121.300 -0.230 0.000 2.429 59 W HA 0.319 4.753 4.660 -0.377 0.000 0.314 59 W C -0.287 175.864 176.519 -0.614 0.000 1.062 59 W CA -0.923 56.170 57.345 -0.419 0.000 1.211 59 W CB 1.387 30.570 29.460 -0.461 0.000 1.305 59 W HN -0.171 7.941 8.180 -0.113 0.000 0.476 60 K N 0.428 120.554 120.400 -0.456 0.000 2.570 60 K HA 0.001 3.903 4.320 -0.696 0.000 0.201 60 K C -0.822 175.643 176.600 -0.225 0.000 1.730 60 K CA 0.313 56.333 56.287 -0.446 0.000 1.034 60 K CB 1.846 34.266 32.500 -0.133 0.000 1.471 60 K HN 0.457 8.538 8.250 -0.281 0.000 0.608 61 E N -4.066 116.034 120.200 -0.167 0.000 3.342 61 E HA -0.263 4.143 4.350 0.093 0.000 0.126 61 E C -0.068 176.557 176.600 0.041 0.000 0.635 61 E CA 0.927 57.362 56.400 0.058 0.000 3.048 61 E CB -1.291 28.530 29.700 0.201 0.000 1.294 61 E HN -0.132 8.086 8.360 -0.236 0.000 0.774 62 E N 1.219 121.432 120.200 0.022 0.000 2.035 62 E HA -0.378 3.998 4.350 0.045 0.000 0.204 62 E C 2.143 178.762 176.600 0.030 0.000 1.025 62 E CA 3.450 59.867 56.400 0.028 0.000 0.835 62 E CB -0.271 29.437 29.700 0.014 0.000 0.764 62 E HN 0.479 8.847 8.360 0.014 0.000 0.457 63 T N -1.512 113.039 114.554 -0.004 0.000 2.737 63 T HA -0.272 4.099 4.350 0.034 0.000 0.265 63 T C 1.865 176.565 174.700 -0.000 0.000 1.038 63 T CA 3.944 66.028 62.100 -0.027 0.000 1.144 63 T CB -0.372 68.387 68.868 -0.181 0.000 0.866 63 T HN 0.092 8.307 8.240 -0.043 0.000 0.434 64 L N 2.415 123.713 121.223 0.126 0.000 2.034 64 L HA -0.420 3.981 4.340 0.101 0.000 0.217 64 L C 2.013 178.922 176.870 0.065 0.000 1.077 64 L CA 3.542 58.443 54.840 0.102 0.000 0.769 64 L CB -0.195 41.893 42.059 0.049 0.000 0.890 64 L HN -0.379 7.921 8.230 0.116 0.000 0.435 65 M N -3.288 116.347 119.600 0.058 0.000 2.088 65 M HA -0.547 3.973 4.480 0.067 0.000 0.256 65 M C 2.339 178.667 176.300 0.047 0.000 1.071 65 M CA 4.037 59.372 55.300 0.060 0.000 1.097 65 M CB -0.823 31.814 32.600 0.062 0.000 1.315 65 M HN 0.493 8.633 8.290 0.058 0.185 0.406 66 E N -1.408 118.808 120.200 0.026 0.000 2.028 66 E HA -0.315 4.073 4.350 0.064 0.000 0.190 66 E C 2.968 179.545 176.600 -0.038 0.000 0.984 66 E CA 2.776 59.193 56.400 0.030 0.000 0.800 66 E CB -0.130 29.662 29.700 0.154 0.000 0.758 66 E HN -0.537 7.819 8.360 0.009 0.009 0.448 67 Y N 2.169 122.243 120.300 -0.377 0.000 2.062 67 Y HA -0.383 3.927 4.550 -0.399 0.000 0.276 67 Y C 2.705 178.523 175.900 -0.138 0.000 1.189 67 Y CA 3.493 61.398 58.100 -0.325 0.000 1.130 67 Y CB -0.027 38.297 38.460 -0.227 0.000 0.959 67 Y HN 0.074 8.219 8.280 -0.225 0.000 0.499 68 L N -4.312 117.034 121.223 0.205 0.000 2.265 68 L HA -0.401 4.019 4.340 0.134 0.000 0.215 68 L C 1.784 178.618 176.870 -0.061 0.000 1.117 68 L CA 2.518 57.413 54.840 0.091 0.000 0.782 68 L CB -0.464 41.643 42.059 0.080 0.000 0.914 68 L HN 0.424 8.761 8.230 0.178 0.000 0.441 69 E N -3.271 116.905 120.200 -0.041 0.000 2.472 69 E HA -0.045 4.231 4.350 -0.123 0.000 0.196 69 E C 0.204 176.759 176.600 -0.077 0.000 1.033 69 E CA 0.989 57.348 56.400 -0.069 0.000 0.886 69 E CB 0.779 30.470 29.700 -0.014 0.000 0.944 69 E HN -0.105 8.092 8.360 -0.000 0.163 0.492 70 N N -2.168 116.487 118.700 -0.075 0.000 2.639 70 N HA 0.469 5.176 4.740 -0.055 0.000 0.265 70 N C -2.154 173.289 175.510 -0.112 0.000 1.689 70 N CA -1.750 51.273 53.050 -0.044 0.000 0.813 70 N CB 0.296 38.816 38.487 0.054 0.000 1.353 70 N HN -0.316 7.842 8.380 -0.074 0.178 0.510 71 P HA -0.162 3.873 4.420 -0.708 -0.039 0.215 71 P C -0.023 177.152 177.300 -0.208 0.000 1.157 71 P CA 1.766 64.646 63.100 -0.367 0.000 0.863 71 P CB 0.174 31.703 31.700 -0.285 0.000 0.787 72 K N -3.785 116.551 120.400 -0.107 0.000 3.277 72 K HA -0.011 4.282 4.320 -0.046 0.000 0.280 72 K C -1.074 175.515 176.600 -0.019 0.000 1.182 72 K CA -0.103 56.154 56.287 -0.050 0.000 1.219 72 K CB -2.386 30.093 32.500 -0.034 0.000 1.373 72 K HN 0.041 8.226 8.250 -0.108 0.000 0.392 73 K N -1.424 118.981 120.400 0.008 0.000 2.937 73 K HA 0.022 4.348 4.320 0.009 0.000 0.194 73 K C 1.352 177.984 176.600 0.054 0.000 1.589 73 K CA 0.654 56.966 56.287 0.042 0.000 1.303 73 K CB 1.653 34.197 32.500 0.074 0.000 1.864 73 K HN -0.380 7.769 8.250 -0.003 0.099 0.608 74 Y N -0.160 120.099 120.300 -0.068 0.000 2.165 74 Y HA -0.315 4.231 4.550 -0.007 0.000 0.286 74 Y C 0.539 176.426 175.900 -0.021 0.000 1.155 74 Y CA 3.379 61.462 58.100 -0.029 0.000 1.164 74 Y CB 0.884 39.344 38.460 0.001 0.000 0.978 74 Y HN -0.636 7.839 8.280 0.325 0.000 0.513 75 I N -5.120 115.497 120.570 0.079 0.000 2.690 75 I HA 0.334 4.514 4.170 0.016 0.000 0.286 75 I C -2.619 173.510 176.117 0.021 0.000 1.313 75 I CA -2.038 59.288 61.300 0.043 0.000 1.070 75 I CB 3.651 41.699 38.000 0.080 0.000 1.323 75 I HN -0.970 7.281 8.210 0.067 0.000 0.432 76 P HA 0.211 4.631 4.420 -0.001 0.000 0.220 76 P C -1.151 176.158 177.300 0.015 0.000 1.806 76 P CA -0.418 62.685 63.100 0.006 0.000 0.976 76 P CB -2.063 29.637 31.700 0.000 0.000 1.952 77 G N 0.180 108.995 108.800 0.026 0.000 4.809 77 G HA2 0.129 4.107 3.960 0.030 0.000 0.225 77 G HA3 0.129 4.109 3.960 0.033 0.000 0.225 77 G C -1.193 173.740 174.900 0.055 0.000 1.929 77 G CA 0.580 45.701 45.100 0.035 0.000 0.616 77 G HN -0.151 8.086 8.290 0.027 0.070 0.286 78 T N 0.063 114.650 114.554 0.054 0.000 3.361 78 T HA 0.315 4.733 4.350 0.113 0.000 0.241 78 T C -0.432 174.319 174.700 0.085 0.000 0.998 78 T CA 0.127 62.277 62.100 0.083 0.000 1.215 78 T CB 1.577 70.482 68.868 0.062 0.000 1.196 78 T HN -0.210 8.052 8.240 0.036 0.000 0.376 79 K N -2.618 117.818 120.400 0.060 0.000 2.325 79 K HA 0.017 4.372 4.320 0.058 0.000 0.139 79 K C -1.056 175.572 176.600 0.047 0.000 2.050 79 K CA 0.135 56.459 56.287 0.062 0.000 1.231 79 K CB 0.565 33.116 32.500 0.085 0.000 2.204 79 K HN 0.002 8.274 8.250 0.036 0.000 0.512 80 M N 0.456 120.071 119.600 0.025 0.000 3.844 80 M HA -0.214 4.250 4.480 -0.027 0.000 0.160 80 M C -1.550 174.772 176.300 0.038 0.000 1.495 80 M CA 0.801 56.106 55.300 0.007 0.000 1.034 80 M CB -0.703 31.900 32.600 0.004 0.000 1.329 80 M HN -0.228 8.071 8.290 0.015 0.000 0.375 81 I N -0.533 120.072 120.570 0.057 0.000 6.627 81 I HA 0.138 4.382 4.170 0.123 0.000 0.228 81 I C -0.519 175.703 176.117 0.174 0.000 0.808 81 I CA -0.505 60.883 61.300 0.148 0.000 1.920 81 I CB -0.132 38.019 38.000 0.252 0.000 1.349 81 I HN -0.413 7.810 8.210 0.021 0.000 0.471 82 F N -1.291 118.669 119.950 0.016 0.000 2.390 82 F HA 0.194 4.728 4.527 0.011 0.000 0.307 82 F C 0.110 175.920 175.800 0.016 0.000 1.227 82 F CA -1.435 56.573 58.000 0.014 0.000 1.179 82 F CB -0.491 38.517 39.000 0.013 0.000 1.280 82 F HN -0.403 8.289 8.300 0.653 0.000 0.548 83 A N 0.778 123.615 122.820 0.028 0.000 1.865 83 A HA -0.181 4.106 4.320 -0.055 0.000 0.217 83 A C -0.145 177.301 177.584 -0.231 0.000 1.191 83 A CA 2.054 54.051 52.037 -0.067 0.000 0.623 83 A CB -0.223 18.788 19.000 0.019 0.000 0.826 83 A HN 0.291 8.564 8.150 0.205 0.000 0.444 84 G N -5.500 103.096 108.800 -0.341 0.000 2.349 84 G HA2 0.014 3.813 3.960 -0.572 0.000 0.294 84 G HA3 0.014 3.868 3.960 -0.177 0.000 0.294 84 G C -0.652 174.139 174.900 -0.182 0.000 1.380 84 G CA -0.685 44.193 45.100 -0.369 0.000 0.811 84 G HN -0.790 7.385 8.290 -0.192 0.000 0.519 85 I N -0.141 120.415 120.570 -0.024 0.000 2.032 85 I HA -0.331 4.113 4.170 0.457 0.000 0.228 85 I C 0.401 176.653 176.117 0.225 0.000 1.030 85 I CA 2.819 64.244 61.300 0.208 0.000 1.318 85 I CB 0.188 38.273 38.000 0.142 0.000 1.049 85 I HN 0.332 8.499 8.210 -0.072 0.000 0.387 86 K N -5.968 114.508 120.400 0.127 0.000 2.988 86 K HA 0.026 4.411 4.320 0.108 0.000 0.198 86 K C -1.317 175.322 176.600 0.066 0.000 1.634 86 K CA 0.261 56.606 56.287 0.097 0.000 1.307 86 K CB 1.847 34.395 32.500 0.081 0.000 1.949 86 K HN -0.077 8.233 8.250 0.100 0.000 0.596 87 K N -2.913 117.522 120.400 0.058 0.000 2.260 87 K HA 0.181 4.525 4.320 0.040 0.000 0.254 87 K C -0.822 175.806 176.600 0.047 0.000 0.757 87 K CA -0.804 55.510 56.287 0.045 0.000 0.605 87 K CB 0.782 33.306 32.500 0.040 0.000 1.374 87 K HN -0.764 7.526 8.250 0.066 0.000 0.346 88 K N -1.747 118.679 120.400 0.043 0.000 2.166 88 K HA -0.051 4.299 4.320 0.050 0.000 0.201 88 K C 1.305 177.934 176.600 0.049 0.000 1.052 88 K CA 2.599 58.914 56.287 0.046 0.000 0.969 88 K CB -0.462 32.063 32.500 0.042 0.000 0.761 88 K HN 0.287 8.560 8.250 0.039 0.000 0.459 89 T N 2.500 117.080 114.554 0.044 0.000 2.516 89 T HA -0.439 3.935 4.350 0.040 0.000 0.261 89 T C 1.757 176.487 174.700 0.049 0.000 1.130 89 T CA 4.933 67.058 62.100 0.042 0.000 1.193 89 T CB -0.821 68.068 68.868 0.035 0.000 0.864 89 T HN -0.041 8.223 8.240 0.040 0.000 0.410 90 E N 1.059 121.290 120.200 0.052 0.000 2.086 90 E HA -0.368 4.146 4.350 0.055 -0.131 0.200 90 E C 2.380 179.027 176.600 0.078 0.000 1.012 90 E CA 4.101 60.539 56.400 0.062 0.000 0.812 90 E CB -0.660 29.080 29.700 0.067 0.000 0.743 90 E HN 0.347 8.737 8.360 0.049 0.000 0.453 91 R N -1.312 119.235 120.500 0.080 0.000 2.091 91 R HA -0.465 3.938 4.340 0.106 0.000 0.238 91 R C 1.861 178.215 176.300 0.090 0.000 1.136 91 R CA 3.633 59.787 56.100 0.090 0.000 0.959 91 R CB -0.305 30.040 30.300 0.076 0.000 0.856 91 R HN -0.416 7.810 8.270 0.071 0.087 0.437 92 E N -0.491 119.755 120.200 0.076 0.000 2.047 92 E HA -0.303 4.096 4.350 0.082 0.000 0.191 92 E C 2.116 178.759 176.600 0.071 0.000 0.987 92 E CA 3.421 59.864 56.400 0.073 0.000 0.799 92 E CB -0.252 29.483 29.700 0.058 0.000 0.752 92 E HN 0.117 8.405 8.360 0.067 0.113 0.449 93 D N 0.733 121.172 120.400 0.065 0.000 2.126 93 D HA -0.345 4.356 4.640 0.053 -0.029 0.190 93 D C 2.552 178.907 176.300 0.092 0.000 1.001 93 D CA 3.483 57.522 54.000 0.064 0.000 0.841 93 D CB -0.423 40.408 40.800 0.052 0.000 0.949 93 D HN -0.081 8.325 8.370 0.061 0.000 0.446 94 L N -0.038 121.253 121.223 0.113 0.000 1.978 94 L HA -0.436 4.025 4.340 0.202 0.000 0.218 94 L C 2.255 179.206 176.870 0.136 0.000 1.075 94 L CA 3.188 58.124 54.840 0.161 0.000 0.767 94 L CB 0.016 42.177 42.059 0.169 0.000 0.890 94 L HN 0.249 8.368 8.230 0.102 0.172 0.434 95 I N -1.554 119.084 120.570 0.113 0.000 2.151 95 I HA -0.633 3.613 4.170 0.126 0.000 0.243 95 I C 1.557 177.665 176.117 -0.014 0.000 1.080 95 I CA 4.010 65.370 61.300 0.101 0.000 1.339 95 I CB -0.615 37.482 38.000 0.162 0.000 1.039 95 I HN 0.068 8.347 8.210 0.116 0.000 0.409 96 A N -0.342 122.489 122.820 0.019 0.000 1.883 96 A HA -0.390 3.898 4.320 -0.054 0.000 0.217 96 A C 1.677 179.244 177.584 -0.028 0.000 1.186 96 A CA 3.386 55.414 52.037 -0.015 0.000 0.624 96 A CB -0.853 18.160 19.000 0.023 0.000 0.822 96 A HN 0.163 8.274 8.150 0.056 0.072 0.444 97 Y N -0.218 120.015 120.300 -0.112 0.000 2.070 97 Y HA -0.420 4.048 4.550 -0.137 0.000 0.280 97 Y C 1.735 177.483 175.900 -0.253 0.000 1.148 97 Y CA 2.228 60.237 58.100 -0.151 0.000 1.125 97 Y CB -0.137 38.256 38.460 -0.112 0.000 0.975 97 Y HN -0.409 7.965 8.280 0.156 0.000 0.492 98 L N -0.771 120.210 121.223 -0.403 0.000 1.997 98 L HA -0.628 3.193 4.340 -0.866 0.000 0.216 98 L C 2.144 178.514 176.870 -0.833 0.000 1.074 98 L CA 4.606 59.069 54.840 -0.628 0.000 0.763 98 L CB -0.332 41.550 42.059 -0.295 0.000 0.890 98 L HN 0.439 8.621 8.230 -0.080 0.000 0.434 99 K N -2.358 117.481 120.400 -0.934 0.000 2.052 99 K HA -0.456 2.845 4.320 -1.698 0.000 0.215 99 K C 2.558 178.806 176.600 -0.586 0.000 1.053 99 K CA 3.399 59.088 56.287 -0.996 0.000 0.934 99 K CB -0.347 31.812 32.500 -0.568 0.000 0.717 99 K HN 0.313 8.049 8.250 -0.679 0.107 0.450 100 K N -1.630 118.511 120.400 -0.431 0.000 1.973 100 K HA -0.252 3.928 4.320 -0.233 0.000 0.210 100 K C 2.036 178.405 176.600 -0.386 0.000 1.045 100 K CA 2.341 58.440 56.287 -0.312 0.000 0.937 100 K CB -0.334 32.046 32.500 -0.201 0.000 0.721 100 K HN -0.547 7.363 8.250 -0.418 0.089 0.438 101 A N -1.766 120.677 122.820 -0.628 0.000 1.892 101 A HA -0.243 3.924 4.320 -0.472 -0.130 0.218 101 A C 1.993 179.340 177.584 -0.395 0.000 1.188 101 A CA 3.086 54.715 52.037 -0.680 0.000 0.631 101 A CB -0.630 17.493 19.000 -1.462 0.000 0.822 101 A HN 0.377 7.932 8.150 -0.807 0.110 0.447 102 T N -3.125 111.182 114.554 -0.412 0.000 2.833 102 T HA -0.361 3.927 4.350 -0.103 0.000 0.269 102 T C 2.081 176.718 174.700 -0.105 0.000 1.054 102 T CA 3.566 65.546 62.100 -0.200 0.000 1.135 102 T CB -0.270 68.484 68.868 -0.191 0.000 0.869 102 T HN 0.159 7.948 8.240 -0.571 0.108 0.466 103 N N 2.237 120.837 118.700 -0.166 0.000 2.083 103 N HA -0.124 4.539 4.740 -0.129 0.000 0.190 103 N C 0.030 175.526 175.510 -0.023 0.000 1.047 103 N CA 2.384 55.364 53.050 -0.116 0.000 0.845 103 N CB 1.210 39.617 38.487 -0.134 0.000 1.025 103 N HN -0.117 7.966 8.380 -0.258 0.142 0.428 104 E N 0.000 120.177 120.200 -0.038 0.000 2.725 104 E HA 0.000 4.390 4.350 0.067 0.000 0.291 104 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 104 E CB 0.000 29.706 29.700 0.010 0.000 0.812 104 E HN 0.000 8.186 8.360 -0.115 0.105 0.440