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 1fi9_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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 D N 2.839 123.254 120.400 0.025 0.000 2.401 2 D HA -0.029 4.621 4.640 0.017 0.000 0.254 2 D C 1.325 177.647 176.300 0.036 0.000 1.192 2 D CA -0.113 53.900 54.000 0.022 0.000 0.885 2 D CB 1.465 42.275 40.800 0.016 0.000 1.147 2 D HN 0.339 9.190 8.370 0.027 -0.465 0.478 3 V N 7.751 127.690 119.914 0.041 0.000 2.343 3 V HA -0.417 3.865 4.120 0.133 -0.082 0.247 3 V C 1.607 177.727 176.094 0.043 0.000 1.051 3 V CA 3.913 66.263 62.300 0.084 0.000 1.036 3 V CB 0.261 32.132 31.823 0.080 0.000 0.654 3 V HN 0.512 8.719 8.190 0.028 0.000 0.451 4 E N -1.200 119.005 120.200 0.009 0.000 2.017 4 E HA -0.278 4.047 4.350 -0.042 0.000 0.193 4 E C 2.460 179.027 176.600 -0.055 0.000 0.997 4 E CA 3.262 59.646 56.400 -0.027 0.000 0.804 4 E CB -0.375 29.317 29.700 -0.014 0.000 0.757 4 E HN 0.159 8.910 8.360 0.015 -0.382 0.448 5 K N -0.763 119.621 120.400 -0.025 0.000 2.032 5 K HA -0.297 4.004 4.320 -0.031 0.000 0.209 5 K C 2.208 178.789 176.600 -0.031 0.000 1.048 5 K CA 3.040 59.314 56.287 -0.022 0.000 0.927 5 K CB -0.159 32.342 32.500 0.001 0.000 0.712 5 K HN 0.197 9.025 8.250 -0.008 -0.583 0.441 6 G N -1.138 107.659 108.800 -0.004 0.000 2.513 6 G HA2 -0.402 3.622 3.960 0.075 0.000 0.219 6 G HA3 -0.402 3.811 3.960 0.108 -0.188 0.219 6 G C 0.879 175.697 174.900 -0.136 0.000 1.160 6 G CA 2.274 47.394 45.100 0.034 0.000 0.767 6 G HN 0.339 8.528 8.290 0.016 0.110 0.571 7 K N 1.460 121.577 120.400 -0.472 0.000 1.991 7 K HA -0.425 2.437 4.320 -2.429 0.000 0.212 7 K C 2.281 178.637 176.600 -0.407 0.000 1.049 7 K CA 3.378 59.022 56.287 -1.072 0.000 0.932 7 K CB -0.034 31.986 32.500 -0.801 0.000 0.717 7 K HN 0.081 7.965 8.250 -0.282 0.197 0.441 8 K N -1.128 119.148 120.400 -0.206 0.000 2.057 8 K HA -0.269 3.995 4.320 -0.094 0.000 0.207 8 K C 2.777 179.350 176.600 -0.044 0.000 1.049 8 K CA 2.600 58.829 56.287 -0.096 0.000 0.931 8 K CB -0.462 31.999 32.500 -0.065 0.000 0.714 8 K HN -0.647 7.487 8.250 -0.193 0.000 0.440 9 I N 0.071 120.632 120.570 -0.014 0.000 2.091 9 I HA -0.579 3.601 4.170 0.017 0.000 0.239 9 I C 1.415 177.566 176.117 0.057 0.000 1.061 9 I CA 4.277 65.597 61.300 0.033 0.000 1.317 9 I CB -0.066 37.973 38.000 0.065 0.000 1.031 9 I HN 0.298 8.379 8.210 -0.031 0.110 0.401 10 F N 0.796 120.725 119.950 -0.035 0.000 2.087 10 F HA -0.394 4.165 4.527 0.052 0.000 0.299 10 F C 1.951 177.750 175.800 -0.001 0.000 1.100 10 F CA 3.635 61.645 58.000 0.017 0.000 1.226 10 F CB -0.049 39.005 39.000 0.089 0.000 0.983 10 F HN 0.075 8.494 8.300 0.198 0.000 0.479 11 V N -3.502 116.384 119.914 -0.046 0.000 2.626 11 V HA -0.390 3.618 4.120 -0.186 0.000 0.252 11 V C 1.091 177.107 176.094 -0.129 0.000 1.067 11 V CA 3.276 65.513 62.300 -0.105 0.000 1.081 11 V CB -0.417 31.399 31.823 -0.011 0.000 0.686 11 V HN -0.184 7.986 8.190 0.078 0.068 0.468 12 Q N -3.285 116.458 119.800 -0.096 0.000 2.319 12 Q HA 0.001 4.296 4.340 -0.075 0.000 0.202 12 Q C 0.709 176.656 176.000 -0.088 0.000 0.896 12 Q CA 0.918 56.677 55.803 -0.074 0.000 0.942 12 Q CB 0.485 29.201 28.738 -0.036 0.000 1.083 12 Q HN -0.023 8.053 8.270 -0.068 0.153 0.510 13 K N -1.842 118.481 120.400 -0.128 0.000 2.354 13 K HA 0.128 4.381 4.320 -0.113 0.000 0.210 13 K C 0.746 177.214 176.600 -0.220 0.000 1.184 13 K CA 1.626 57.836 56.287 -0.129 0.000 0.880 13 K CB 1.375 33.853 32.500 -0.037 0.000 1.328 13 K HN 0.173 8.166 8.250 -0.160 0.161 0.466 14 C N -3.040 116.058 119.300 -0.336 0.000 2.654 14 C HA 0.447 4.774 4.460 -0.221 0.000 0.288 14 C C 1.043 175.803 174.990 -0.384 0.000 1.578 14 C CA -0.428 58.375 59.018 -0.358 0.000 1.941 14 C CB 1.480 28.968 27.740 -0.420 0.000 1.856 14 C HN 0.028 7.891 8.230 -0.433 0.107 0.706 15 A N 1.798 124.242 122.820 -0.627 0.000 1.860 15 A HA -0.546 3.533 4.320 -0.401 0.000 0.366 15 A C 1.685 179.176 177.584 -0.155 0.000 4.748 15 A CA 2.605 54.428 52.037 -0.357 0.000 1.055 15 A CB -1.953 16.912 19.000 -0.224 0.000 1.321 15 A HN 0.001 7.476 8.150 -1.124 0.000 0.660 16 Q N -1.173 118.551 119.800 -0.127 0.000 2.903 16 Q HA -0.004 4.303 4.340 -0.054 0.000 0.295 16 Q C -1.127 174.817 176.000 -0.092 0.000 1.157 16 Q CA 0.715 56.468 55.803 -0.082 0.000 0.930 16 Q CB -1.146 27.549 28.738 -0.071 0.000 1.571 16 Q HN 0.209 8.362 8.270 -0.152 0.025 0.440 17 C N -2.756 116.485 119.300 -0.098 0.000 4.698 17 C HA 0.045 4.436 4.460 -0.116 0.000 0.490 17 C C -2.156 172.737 174.990 -0.162 0.000 0.998 17 C CA 0.427 59.363 59.018 -0.137 0.000 2.467 17 C CB 1.445 29.084 27.740 -0.168 0.000 3.193 17 C HN 0.271 8.350 8.230 -0.079 0.103 0.390 18 H N -1.984 117.072 119.070 -0.024 0.000 2.710 18 H HA 0.360 4.960 4.556 0.074 0.000 0.361 18 H C -0.515 174.982 175.328 0.282 0.000 1.175 18 H CA 0.024 56.145 56.048 0.121 0.000 1.206 18 H CB 3.884 33.790 29.762 0.240 0.000 1.750 18 H HN -0.376 7.921 8.280 0.029 0.000 0.553 19 T N 0.189 115.017 114.554 0.457 0.000 3.115 19 T HA 0.124 4.718 4.350 0.406 0.000 0.256 19 T C -0.414 174.391 174.700 0.175 0.000 0.970 19 T CA 0.952 63.244 62.100 0.320 0.000 1.010 19 T CB 1.973 70.907 68.868 0.111 0.000 1.151 19 T HN 0.466 8.938 8.240 0.387 0.000 0.479 20 V N -3.346 116.605 119.914 0.063 0.000 5.117 20 V HA -0.414 3.562 4.120 -0.050 0.114 0.285 20 V C -2.606 173.429 176.094 -0.098 0.000 0.490 20 V CA 1.252 63.480 62.300 -0.121 0.000 0.728 20 V CB -2.660 28.884 31.823 -0.465 0.000 0.597 20 V HN -0.318 8.091 8.190 0.128 -0.142 1.265 21 E N -3.694 116.464 120.200 -0.070 0.000 2.447 21 E HA 0.297 4.552 4.350 -0.159 0.000 0.279 21 E C -2.001 174.326 176.600 -0.456 0.000 1.053 21 E CA -1.799 54.480 56.400 -0.201 0.000 0.840 21 E CB 3.419 33.043 29.700 -0.125 0.000 1.409 21 E HN -0.488 8.130 8.360 -0.042 -0.283 0.461 22 K N 2.140 122.140 120.400 -0.666 0.000 2.355 22 K HA -0.134 3.759 4.320 -0.712 0.000 0.270 22 K C 0.734 177.182 176.600 -0.253 0.000 1.003 22 K CA 1.486 57.431 56.287 -0.571 0.000 0.957 22 K CB 0.199 32.440 32.500 -0.431 0.000 0.939 22 K HN 0.193 8.167 8.250 -0.460 0.000 0.482 23 G N 0.854 109.549 108.800 -0.175 0.000 2.225 23 G HA2 -0.286 3.622 3.960 -0.087 0.000 0.267 23 G HA3 -0.286 3.621 3.960 -0.087 0.000 0.267 23 G C 0.514 175.342 174.900 -0.120 0.000 1.024 23 G CA 0.331 45.364 45.100 -0.111 0.000 0.784 23 G HN 0.544 8.735 8.290 -0.166 0.000 0.507 24 G N -1.856 106.854 108.800 -0.151 0.000 2.776 24 G HA2 -0.156 3.761 3.960 -0.072 0.000 0.209 24 G HA3 -0.156 3.898 3.960 -0.102 -0.155 0.209 24 G C -1.083 173.717 174.900 -0.168 0.000 1.145 24 G CA -0.284 44.743 45.100 -0.120 0.000 0.791 24 G HN -0.418 7.733 8.290 -0.169 0.038 0.530 25 K N -4.347 115.897 120.400 -0.260 0.000 1.682 25 K HA -0.421 3.715 4.320 -0.308 0.000 0.585 25 K C -1.831 174.443 176.600 -0.543 0.000 1.828 25 K CA 1.321 57.427 56.287 -0.301 0.000 0.967 25 K CB -0.675 31.779 32.500 -0.077 0.000 1.624 25 K HN -0.397 7.608 8.250 -0.243 0.099 0.656 26 H N -1.657 117.470 119.070 0.096 0.000 2.514 26 H HA 0.298 4.965 4.556 0.185 0.000 0.226 26 H C 0.007 175.426 175.328 0.151 0.000 1.421 26 H CA -0.541 55.617 56.048 0.184 0.000 1.394 26 H CB -0.080 29.846 29.762 0.273 0.000 1.701 26 H HN 0.236 8.563 8.280 0.079 0.000 0.515 27 K N 2.339 122.829 120.400 0.150 0.000 2.005 27 K HA 0.002 4.374 4.320 0.087 0.000 0.214 27 K C 0.481 177.142 176.600 0.102 0.000 1.030 27 K CA 2.054 58.395 56.287 0.090 0.000 0.955 27 K CB 0.623 33.139 32.500 0.026 0.000 0.767 27 K HN 0.450 8.751 8.250 0.085 0.000 0.446 28 T N -2.999 111.591 114.554 0.061 0.000 3.321 28 T HA 0.108 4.520 4.350 0.104 0.000 0.251 28 T C -0.064 174.672 174.700 0.059 0.000 0.999 28 T CA 0.298 62.432 62.100 0.058 0.000 1.186 28 T CB 2.152 71.012 68.868 -0.013 0.000 1.163 28 T HN -0.066 8.179 8.240 0.010 0.000 0.399 29 G N 2.774 111.457 108.800 -0.195 0.000 2.406 29 G HA2 0.185 3.921 3.960 -0.374 0.000 0.251 29 G HA3 0.185 3.421 3.960 -1.302 -0.057 0.251 29 G C -2.710 172.005 174.900 -0.308 0.000 1.271 29 G CA -1.210 43.565 45.100 -0.542 0.000 0.859 29 G HN -0.562 7.594 8.290 -0.223 0.000 0.540 30 P HA -0.138 3.801 4.420 -0.801 0.000 0.268 30 P C -1.014 176.192 177.300 -0.158 0.000 1.205 30 P CA -1.104 61.606 63.100 -0.650 0.000 0.771 30 P CB 0.953 32.016 31.700 -1.063 0.000 0.858 31 N N 2.025 120.626 118.700 -0.165 0.000 2.412 31 N HA -0.171 4.591 4.740 0.037 0.000 0.279 31 N C 0.776 176.290 175.510 0.008 0.000 1.287 31 N CA -0.073 52.952 53.050 -0.042 0.000 0.948 31 N CB -0.395 38.019 38.487 -0.121 0.000 1.255 31 N HN 0.436 8.661 8.380 -0.259 0.000 0.485 32 L N 7.449 128.707 121.223 0.059 0.000 2.873 32 L HA -0.065 4.249 4.340 -0.044 0.000 0.252 32 L C -0.557 176.314 176.870 0.002 0.000 1.266 32 L CA -0.856 53.974 54.840 -0.016 0.000 1.111 32 L CB -1.378 40.619 42.059 -0.103 0.000 1.440 32 L HN 0.302 8.621 8.230 0.148 0.000 0.427 33 H N 2.710 121.738 119.070 -0.069 0.000 3.268 33 H HA -0.047 4.582 4.556 -0.085 -0.124 0.213 33 H C 0.196 175.502 175.328 -0.037 0.000 1.858 33 H CA -0.124 55.886 56.048 -0.063 0.000 1.386 33 H CB -1.986 27.744 29.762 -0.053 0.000 1.734 33 H HN -0.075 8.173 8.280 0.125 0.107 0.612 34 G N 3.592 112.306 108.800 -0.143 0.000 2.761 34 G HA2 -0.135 3.742 3.960 -0.138 0.000 0.230 34 G HA3 -0.135 3.731 3.960 -0.156 0.000 0.230 34 G C -1.721 173.151 174.900 -0.046 0.000 1.659 34 G CA -0.203 44.818 45.100 -0.131 0.000 0.998 34 G HN 0.129 8.288 8.290 -0.070 0.089 0.506 35 L N -0.773 120.430 121.223 -0.034 0.000 1.993 35 L HA -0.043 4.229 4.340 -0.113 0.000 0.206 35 L C 0.083 176.898 176.870 -0.093 0.000 1.074 35 L CA 1.927 56.702 54.840 -0.108 0.000 0.746 35 L CB 0.774 42.710 42.059 -0.206 0.000 0.896 35 L HN -0.601 7.623 8.230 -0.010 0.000 0.435 36 F N -1.396 118.549 119.950 -0.009 0.000 2.650 36 F HA -0.052 4.723 4.527 0.060 -0.212 0.338 36 F C 0.369 176.167 175.800 -0.004 0.000 1.311 36 F CA 1.041 59.048 58.000 0.012 0.000 1.106 36 F CB -1.607 37.380 39.000 -0.021 0.000 1.500 36 F HN -0.563 7.938 8.300 0.335 0.000 0.670 37 G N 3.216 112.053 108.800 0.062 0.000 2.467 37 G HA2 -0.178 3.800 3.960 0.030 0.000 0.226 37 G HA3 -0.178 3.807 3.960 0.042 0.000 0.226 37 G C -1.506 173.403 174.900 0.015 0.000 1.162 37 G CA -0.298 44.825 45.100 0.038 0.000 0.838 37 G HN 0.302 8.559 8.290 0.017 0.043 0.498 38 R N -1.869 118.641 120.500 0.018 0.000 2.712 38 R HA 0.165 4.504 4.340 -0.001 0.000 0.272 38 R C -1.838 174.461 176.300 -0.001 0.000 1.032 38 R CA -0.658 55.455 56.100 0.020 0.000 0.874 38 R CB 3.460 33.790 30.300 0.050 0.000 1.256 38 R HN -0.482 7.799 8.270 0.018 0.000 0.468 39 K N 0.509 120.888 120.400 -0.034 0.000 2.098 39 K HA 0.749 5.119 4.320 -0.200 -0.170 0.244 39 K C 0.424 176.980 176.600 -0.073 0.000 1.014 39 K CA -0.946 55.273 56.287 -0.113 0.000 0.917 39 K CB 1.289 33.723 32.500 -0.109 0.000 1.072 39 K HN -0.212 8.230 8.250 -0.018 -0.203 0.477 40 T N -1.924 112.511 114.554 -0.197 0.000 2.770 40 T HA -0.035 4.446 4.350 0.219 0.000 0.281 40 T C 1.349 176.026 174.700 -0.039 0.000 0.981 40 T CA -0.770 61.282 62.100 -0.080 0.000 0.955 40 T CB 0.876 69.538 68.868 -0.343 0.000 1.060 40 T HN -0.279 7.773 8.240 -0.314 0.000 0.531 41 G N -0.618 108.191 108.800 0.014 0.000 2.393 41 G HA2 -0.442 3.510 3.960 -0.013 0.000 0.299 41 G HA3 -0.442 3.441 3.960 -0.129 0.000 0.299 41 G C -1.942 172.826 174.900 -0.220 0.000 0.990 41 G CA 1.175 46.225 45.100 -0.084 0.000 1.118 41 G HN 0.066 8.739 8.290 0.106 -0.319 0.513 42 Q N -3.743 116.006 119.800 -0.085 0.000 2.426 42 Q HA 0.249 4.459 4.340 -0.217 0.000 0.278 42 Q C -2.652 173.399 176.000 0.086 0.000 1.007 42 Q CA -0.933 54.825 55.803 -0.076 0.000 0.850 42 Q CB 2.679 31.386 28.738 -0.052 0.000 1.427 42 Q HN -0.566 7.732 8.270 0.047 0.000 0.391 43 A N 0.426 123.342 122.820 0.159 0.000 2.599 43 A HA 0.383 4.775 4.320 0.119 0.000 0.294 43 A C -2.308 175.406 177.584 0.216 0.000 1.055 43 A CA -1.036 51.124 52.037 0.204 0.000 0.683 43 A CB 2.048 21.252 19.000 0.340 0.000 1.278 43 A HN -0.049 8.188 8.150 0.145 0.000 0.412 44 P HA 0.029 4.529 4.420 0.134 0.000 0.271 44 P C -0.215 177.192 177.300 0.179 0.000 1.380 44 P CA -0.018 63.180 63.100 0.163 0.000 0.992 44 P CB -1.272 30.518 31.700 0.149 0.000 1.230 45 G N 4.428 113.321 108.800 0.155 0.000 2.367 45 G HA2 -0.392 3.616 3.960 0.080 0.000 0.295 45 G HA3 -0.392 3.587 3.960 0.032 0.000 0.295 45 G C -1.659 173.262 174.900 0.036 0.000 1.019 45 G CA 0.246 45.393 45.100 0.078 0.000 1.224 45 G HN 0.286 8.676 8.290 0.166 0.000 0.510 46 F N 1.368 121.290 119.950 -0.045 0.000 2.608 46 F HA 0.293 4.697 4.527 -0.206 0.000 0.309 46 F C -2.054 173.719 175.800 -0.044 0.000 1.103 46 F CA -2.015 55.941 58.000 -0.072 0.000 0.954 46 F CB 2.874 41.911 39.000 0.061 0.000 1.267 46 F HN -0.749 7.720 8.300 0.281 0.000 0.444 47 T N 8.741 122.694 114.554 -1.001 0.000 2.840 47 T HA -0.053 3.854 4.350 -0.739 0.000 0.276 47 T C -1.043 173.127 174.700 -0.883 0.000 0.912 47 T CA 1.414 62.983 62.100 -0.886 0.000 1.116 47 T CB -0.636 67.827 68.868 -0.676 0.000 0.895 47 T HN 0.109 7.697 8.240 -1.086 0.000 0.570 48 Y N 7.556 127.752 120.300 -0.173 0.000 2.340 48 Y HA 0.101 4.844 4.550 0.322 0.000 0.327 48 Y C -1.009 174.925 175.900 0.056 0.000 1.321 48 Y CA -2.557 55.614 58.100 0.118 0.000 1.433 48 Y CB 0.436 39.025 38.460 0.215 0.000 1.373 48 Y HN -0.408 7.220 8.280 -1.087 0.000 0.538 49 T N -3.911 110.876 114.554 0.389 0.000 2.925 49 T HA 0.098 4.545 4.350 0.162 0.000 0.285 49 T C 0.451 175.327 174.700 0.293 0.000 1.021 49 T CA -1.076 61.180 62.100 0.259 0.000 1.042 49 T CB 2.494 71.490 68.868 0.213 0.000 1.037 49 T HN -0.189 8.326 8.240 0.459 0.000 0.481 50 D N 4.756 125.278 120.400 0.203 0.000 2.097 50 D HA -0.250 4.499 4.640 0.181 0.000 0.197 50 D C 1.120 177.491 176.300 0.120 0.000 0.984 50 D CA 3.262 57.356 54.000 0.158 0.000 0.826 50 D CB -0.123 40.745 40.800 0.112 0.000 0.973 50 D HN 0.514 8.977 8.370 0.155 0.000 0.460 51 A N -1.556 121.338 122.820 0.124 0.000 1.917 51 A HA -0.350 4.026 4.320 0.093 0.000 0.219 51 A C 1.805 179.454 177.584 0.108 0.000 1.182 51 A CA 3.006 55.114 52.037 0.118 0.000 0.633 51 A CB -0.666 18.421 19.000 0.145 0.000 0.819 51 A HN 0.271 8.498 8.150 0.129 0.000 0.448 52 N N -2.484 116.302 118.700 0.144 0.000 2.084 52 N HA -0.261 4.531 4.740 0.087 0.000 0.190 52 N C 2.560 178.085 175.510 0.024 0.000 1.030 52 N CA 2.734 55.855 53.050 0.119 0.000 0.849 52 N CB -0.403 38.217 38.487 0.221 0.000 1.012 52 N HN -0.558 7.927 8.380 0.184 0.005 0.423 53 K N -0.223 120.193 120.400 0.027 0.000 2.103 53 K HA -0.297 3.978 4.320 -0.076 0.000 0.207 53 K C 1.620 178.192 176.600 -0.046 0.000 1.048 53 K CA 2.732 58.996 56.287 -0.039 0.000 0.930 53 K CB -0.315 32.157 32.500 -0.047 0.000 0.716 53 K HN -0.579 7.641 8.250 0.080 0.078 0.444 54 N N -3.110 115.584 118.700 -0.010 0.000 2.348 54 N HA -0.197 4.533 4.740 -0.016 0.000 0.185 54 N C 1.213 176.695 175.510 -0.046 0.000 1.019 54 N CA 2.373 55.415 53.050 -0.012 0.000 0.880 54 N CB 0.259 38.761 38.487 0.024 0.000 0.965 54 N HN -0.095 8.121 8.380 0.023 0.178 0.437 55 K N -0.954 119.389 120.400 -0.096 0.000 2.001 55 K HA -0.160 4.082 4.320 -0.129 0.000 0.208 55 K C 0.548 177.019 176.600 -0.215 0.000 1.048 55 K CA 1.565 57.737 56.287 -0.191 0.000 0.932 55 K CB 0.502 32.786 32.500 -0.360 0.000 0.715 55 K HN -0.169 7.836 8.250 -0.084 0.194 0.437 56 G N -1.621 107.042 108.800 -0.229 0.000 2.314 56 G HA2 -0.270 3.573 3.960 -0.195 0.000 0.292 56 G HA3 -0.270 3.600 3.960 -0.150 0.000 0.292 56 G C -0.682 174.058 174.900 -0.265 0.000 1.059 56 G CA 0.316 45.292 45.100 -0.207 0.000 0.982 56 G HN -0.149 8.014 8.290 -0.212 0.000 0.505 57 I N -4.610 115.706 120.570 -0.423 0.000 3.522 57 I HA 0.633 4.610 4.170 -0.321 0.000 0.292 57 I C -2.181 173.613 176.117 -0.539 0.000 1.147 57 I CA -2.668 58.348 61.300 -0.473 0.000 1.032 57 I CB 1.939 39.599 38.000 -0.568 0.000 1.337 57 I HN -0.363 7.535 8.210 -0.520 0.000 0.496 58 T N -3.458 110.806 114.554 -0.483 0.000 2.792 58 T HA 0.496 4.789 4.350 -0.375 -0.168 0.280 58 T C -0.089 174.368 174.700 -0.405 0.000 0.990 58 T CA -1.242 60.630 62.100 -0.381 0.000 0.960 58 T CB 1.307 70.058 68.868 -0.194 0.000 0.939 58 T HN -0.250 7.734 8.240 -0.427 0.000 0.439 59 W N 6.579 127.732 121.300 -0.246 0.000 2.356 59 W HA 0.167 4.633 4.660 -0.323 0.000 0.311 59 W C 0.034 176.251 176.519 -0.503 0.000 1.328 59 W CA -0.453 56.676 57.345 -0.360 0.000 1.251 59 W CB 0.578 29.810 29.460 -0.381 0.000 1.280 59 W HN -0.017 8.067 8.180 -0.159 0.000 0.524 60 K N 0.872 121.130 120.400 -0.237 0.000 3.506 60 K HA 0.007 4.014 4.320 -0.521 0.000 0.166 60 K C -0.932 175.715 176.600 0.077 0.000 1.003 60 K CA -0.356 55.805 56.287 -0.211 0.000 0.832 60 K CB 0.817 33.313 32.500 -0.006 0.000 0.733 60 K HN 0.608 8.821 8.250 -0.063 0.000 0.471 61 E N 0.273 120.511 120.200 0.064 0.000 4.277 61 E HA -0.647 3.889 4.350 0.309 0.000 0.189 61 E C 0.299 177.013 176.600 0.190 0.000 1.264 61 E CA 4.157 60.732 56.400 0.291 0.000 2.321 61 E CB -1.418 28.531 29.700 0.415 0.000 1.841 61 E HN 0.481 8.621 8.360 -0.366 0.000 0.373 62 E N -0.963 119.328 120.200 0.151 0.000 2.147 62 E HA -0.362 4.062 4.350 0.123 0.000 0.199 62 E C 1.715 178.399 176.600 0.141 0.000 1.005 62 E CA 2.670 59.143 56.400 0.122 0.000 0.810 62 E CB -0.352 29.398 29.700 0.084 0.000 0.736 62 E HN 0.219 8.629 8.360 0.158 0.045 0.460 63 T N -5.092 109.542 114.554 0.132 0.000 2.781 63 T HA -0.180 4.300 4.350 0.216 0.000 0.252 63 T C 1.832 176.727 174.700 0.325 0.000 1.039 63 T CA 2.205 64.401 62.100 0.160 0.000 1.147 63 T CB 0.528 69.358 68.868 -0.063 0.000 0.865 63 T HN -0.096 8.181 8.240 0.096 0.021 0.423 64 L N 0.104 121.548 121.223 0.368 0.000 2.129 64 L HA -0.309 4.358 4.340 0.545 0.000 0.212 64 L C 1.916 178.995 176.870 0.349 0.000 1.087 64 L CA 2.700 57.774 54.840 0.390 0.000 0.757 64 L CB -0.984 41.191 42.059 0.193 0.000 0.896 64 L HN -0.559 7.851 8.230 0.299 0.000 0.434 65 M N -1.356 118.407 119.600 0.272 0.000 2.103 65 M HA -0.552 4.044 4.480 0.192 0.000 0.255 65 M C 2.821 179.262 176.300 0.235 0.000 1.074 65 M CA 3.521 58.951 55.300 0.218 0.000 1.090 65 M CB -1.357 31.345 32.600 0.170 0.000 1.325 65 M HN 0.698 9.011 8.290 0.247 0.126 0.403 66 E N -1.411 118.979 120.200 0.317 0.000 2.051 66 E HA -0.275 4.171 4.350 0.161 0.000 0.189 66 E C 2.673 179.538 176.600 0.441 0.000 0.979 66 E CA 2.843 59.414 56.400 0.285 0.000 0.803 66 E CB 0.083 29.836 29.700 0.089 0.000 0.761 66 E HN -0.336 8.244 8.360 0.399 0.019 0.451 67 Y N 1.680 122.271 120.300 0.485 0.000 2.151 67 Y HA -0.298 4.542 4.550 0.483 0.000 0.284 67 Y C 2.711 178.750 175.900 0.232 0.000 1.166 67 Y CA 2.978 61.312 58.100 0.390 0.000 1.163 67 Y CB -0.013 38.644 38.460 0.329 0.000 0.974 67 Y HN -0.754 7.960 8.280 0.820 0.057 0.511 68 L N -5.188 116.207 121.223 0.286 0.000 2.465 68 L HA -0.236 4.176 4.340 0.120 0.000 0.224 68 L C 0.653 177.574 176.870 0.086 0.000 1.145 68 L CA 1.865 56.800 54.840 0.158 0.000 0.834 68 L CB -0.277 41.883 42.059 0.167 0.000 0.944 68 L HN 0.384 8.822 8.230 0.358 0.007 0.451 69 E N -4.284 115.965 120.200 0.082 0.000 3.191 69 E HA 0.236 4.524 4.350 -0.104 0.000 0.192 69 E C -1.581 175.024 176.600 0.008 0.000 0.972 69 E CA -0.581 55.814 56.400 -0.008 0.000 1.266 69 E CB 1.164 30.861 29.700 -0.004 0.000 1.076 69 E HN -0.122 8.142 8.360 0.161 0.193 0.462 70 N N -1.200 117.535 118.700 0.059 0.000 3.493 70 N HA 0.240 4.997 4.740 0.029 0.000 0.143 70 N C -2.165 173.439 175.510 0.156 0.000 1.104 70 N CA 0.071 53.168 53.050 0.078 0.000 2.174 70 N CB 0.548 39.071 38.487 0.059 0.000 1.577 70 N HN -0.749 7.685 8.380 0.091 0.000 0.716 71 P HA -0.079 4.365 4.420 0.039 0.000 0.229 71 P C -1.025 176.349 177.300 0.125 0.000 1.160 71 P CA 1.315 64.448 63.100 0.054 0.000 0.777 71 P CB 0.502 32.192 31.700 -0.017 0.000 0.814 72 K N -5.661 114.806 120.400 0.113 0.000 3.135 72 K HA 0.245 4.648 4.320 0.138 0.000 0.210 72 K C -1.166 175.495 176.600 0.103 0.000 1.176 72 K CA -1.590 54.763 56.287 0.110 0.000 1.064 72 K CB -1.792 30.752 32.500 0.074 0.000 1.009 72 K HN -0.164 8.090 8.250 0.088 0.048 0.472 73 K N -0.466 120.018 120.400 0.140 0.000 2.509 73 K HA 0.066 4.415 4.320 0.048 0.000 0.205 73 K C 1.446 178.109 176.600 0.105 0.000 1.336 73 K CA 0.651 56.982 56.287 0.074 0.000 0.912 73 K CB 1.246 33.746 32.500 -0.000 0.000 1.568 73 K HN -0.531 7.788 8.250 0.220 0.063 0.475 74 Y N -1.016 119.368 120.300 0.141 0.000 2.102 74 Y HA -0.316 4.277 4.550 0.072 0.000 0.280 74 Y C 0.518 176.476 175.900 0.096 0.000 1.178 74 Y CA 3.298 61.469 58.100 0.118 0.000 1.146 74 Y CB 0.632 39.191 38.460 0.166 0.000 0.968 74 Y HN -0.554 7.932 8.280 0.343 0.000 0.504 75 I N -4.331 116.421 120.570 0.304 0.000 2.667 75 I HA 0.255 4.517 4.170 0.153 0.000 0.288 75 I C -2.329 173.891 176.117 0.172 0.000 1.267 75 I CA -2.295 59.124 61.300 0.199 0.000 1.055 75 I CB 3.635 41.744 38.000 0.182 0.000 1.294 75 I HN -0.461 7.955 8.210 0.351 0.005 0.429 76 P HA 0.207 4.692 4.420 0.108 0.000 0.230 76 P C -1.210 176.146 177.300 0.094 0.000 1.791 76 P CA -0.025 63.135 63.100 0.100 0.000 1.020 76 P CB -1.847 29.896 31.700 0.073 0.000 1.977 77 G N 1.800 110.668 108.800 0.113 0.000 5.061 77 G HA2 0.128 4.138 3.960 0.083 0.000 0.213 77 G HA3 0.128 4.144 3.960 0.093 0.000 0.213 77 G C -0.973 174.001 174.900 0.124 0.000 1.463 77 G CA 0.710 45.871 45.100 0.101 0.000 0.617 77 G HN 0.085 8.394 8.290 0.143 0.067 0.289 78 T N -2.699 111.932 114.554 0.128 0.000 2.757 78 T HA 0.105 4.557 4.350 0.170 0.000 0.179 78 T C 0.047 174.800 174.700 0.088 0.000 0.705 78 T CA -0.470 61.712 62.100 0.137 0.000 1.952 78 T CB 1.160 70.116 68.868 0.147 0.000 2.670 78 T HN -0.569 7.740 8.240 0.115 0.000 0.404 79 K N -1.647 118.788 120.400 0.059 0.000 2.620 79 K HA 0.121 4.465 4.320 0.039 0.000 0.208 79 K C -0.140 176.481 176.600 0.035 0.000 1.582 79 K CA -0.203 56.107 56.287 0.038 0.000 1.083 79 K CB 1.362 33.875 32.500 0.022 0.000 1.420 79 K HN -0.014 8.269 8.250 0.054 0.000 0.582 80 M N 1.100 120.727 119.600 0.045 0.000 3.299 80 M HA -0.307 4.219 4.480 0.076 0.000 0.169 80 M C -0.453 175.892 176.300 0.076 0.000 1.347 80 M CA 0.968 56.307 55.300 0.065 0.000 0.856 80 M CB -0.713 31.924 32.600 0.061 0.000 1.266 80 M HN -0.342 7.972 8.290 0.039 0.000 0.639 81 I N -2.139 118.489 120.570 0.098 0.000 2.703 81 I HA 0.054 4.243 4.170 0.032 0.000 0.259 81 I C -0.463 175.763 176.117 0.181 0.000 1.151 81 I CA 1.153 62.490 61.300 0.060 0.000 1.470 81 I CB 0.298 38.249 38.000 -0.082 0.000 1.112 81 I HN -0.094 8.180 8.210 0.106 0.000 0.437 82 F N -1.233 118.709 119.950 -0.013 0.000 3.169 82 F HA 0.261 4.785 4.527 -0.005 0.000 0.325 82 F C -0.767 175.032 175.800 -0.003 0.000 1.175 82 F CA -2.682 55.314 58.000 -0.008 0.000 0.887 82 F CB -0.269 38.725 39.000 -0.009 0.000 1.457 82 F HN -0.655 7.933 8.300 0.480 0.000 0.496 83 A N 1.676 124.390 122.820 -0.176 0.000 1.841 83 A HA -0.156 4.068 4.320 -0.161 0.000 0.216 83 A C 0.017 177.219 177.584 -0.636 0.000 1.199 83 A CA 2.325 54.156 52.037 -0.343 0.000 0.621 83 A CB -0.348 18.481 19.000 -0.285 0.000 0.835 83 A HN 0.140 8.248 8.150 -0.070 0.000 0.445 84 G N -5.272 102.635 108.800 -1.488 0.000 2.343 84 G HA2 -0.051 3.447 3.960 -0.869 0.000 0.289 84 G HA3 -0.051 3.598 3.960 -0.518 0.000 0.289 84 G C -1.360 172.984 174.900 -0.927 0.000 1.295 84 G CA -0.575 43.869 45.100 -1.093 0.000 0.869 84 G HN -0.780 6.291 8.290 -2.032 0.000 0.522 85 I N 0.363 120.788 120.570 -0.241 0.000 3.161 85 I HA -0.300 3.932 4.170 0.103 0.000 0.284 85 I C 1.463 177.538 176.117 -0.070 0.000 1.252 85 I CA -0.063 61.224 61.300 -0.022 0.000 1.374 85 I CB 0.126 38.166 38.000 0.066 0.000 1.359 85 I HN 0.051 8.185 8.210 -0.126 0.000 0.606 86 K N 3.315 123.718 120.400 0.005 0.000 2.044 86 K HA -0.311 3.999 4.320 -0.015 0.000 0.210 86 K C -0.694 175.897 176.600 -0.014 0.000 1.049 86 K CA 2.607 58.894 56.287 -0.001 0.000 0.927 86 K CB 0.256 32.772 32.500 0.027 0.000 0.713 86 K HN 0.496 8.778 8.250 0.053 0.000 0.443 87 K N -7.734 112.667 120.400 0.001 0.000 2.755 87 K HA 0.138 4.581 4.320 -0.008 -0.128 0.294 87 K C -0.897 175.717 176.600 0.022 0.000 1.060 87 K CA -1.267 55.022 56.287 0.004 0.000 0.845 87 K CB 1.625 34.128 32.500 0.005 0.000 1.539 87 K HN -1.042 7.217 8.250 0.016 0.000 0.379 88 K N 0.267 120.682 120.400 0.025 0.000 2.063 88 K HA -0.315 4.034 4.320 0.047 0.000 0.208 88 K C 1.602 178.228 176.600 0.043 0.000 1.048 88 K CA 4.132 60.441 56.287 0.038 0.000 0.928 88 K CB -0.492 32.028 32.500 0.034 0.000 0.713 88 K HN 0.534 8.794 8.250 0.017 0.000 0.442 89 T N -0.397 114.178 114.554 0.034 0.000 2.597 89 T HA -0.413 3.957 4.350 0.034 0.000 0.267 89 T C 1.714 176.440 174.700 0.043 0.000 1.053 89 T CA 5.003 67.124 62.100 0.034 0.000 1.165 89 T CB -0.808 68.075 68.868 0.026 0.000 0.863 89 T HN 0.019 8.275 8.240 0.027 0.000 0.427 90 E N 1.143 121.370 120.200 0.045 0.000 2.051 90 E HA -0.386 3.996 4.350 0.052 0.000 0.192 90 E C 2.325 178.971 176.600 0.075 0.000 0.991 90 E CA 3.377 59.810 56.400 0.056 0.000 0.799 90 E CB -0.350 29.383 29.700 0.055 0.000 0.748 90 E HN -0.489 7.894 8.360 0.038 0.000 0.449 91 R N -1.060 119.487 120.500 0.078 0.000 2.096 91 R HA -0.549 3.861 4.340 0.117 0.000 0.240 91 R C 2.146 178.510 176.300 0.106 0.000 1.139 91 R CA 4.251 60.412 56.100 0.101 0.000 0.952 91 R CB -0.172 30.184 30.300 0.095 0.000 0.854 91 R HN 0.129 8.379 8.270 0.064 0.059 0.436 92 E N -1.344 118.907 120.200 0.085 0.000 2.023 92 E HA -0.335 4.069 4.350 0.090 0.000 0.196 92 E C 2.310 178.953 176.600 0.072 0.000 1.003 92 E CA 3.347 59.793 56.400 0.077 0.000 0.809 92 E CB -0.427 29.307 29.700 0.057 0.000 0.755 92 E HN 0.071 8.278 8.360 0.072 0.196 0.449 93 D N 0.600 121.039 120.400 0.065 0.000 2.126 93 D HA -0.344 4.351 4.640 0.052 -0.024 0.190 93 D C 2.637 178.994 176.300 0.096 0.000 1.001 93 D CA 3.234 57.272 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 -0.362 8.044 8.370 0.060 0.000 0.446 94 L N -0.069 121.226 121.223 0.120 0.000 1.978 94 L HA -0.455 4.004 4.340 0.200 0.000 0.218 94 L C 2.191 179.166 176.870 0.175 0.000 1.075 94 L CA 3.248 58.193 54.840 0.174 0.000 0.767 94 L CB 0.030 42.198 42.059 0.182 0.000 0.890 94 L HN 0.209 8.396 8.230 0.106 0.107 0.434 95 I N -1.520 119.139 120.570 0.148 0.000 2.151 95 I HA -0.635 3.650 4.170 0.192 0.000 0.243 95 I C 1.547 177.652 176.117 -0.022 0.000 1.080 95 I CA 3.980 65.355 61.300 0.124 0.000 1.339 95 I CB -0.694 37.410 38.000 0.174 0.000 1.039 95 I HN 0.226 8.522 8.210 0.144 0.000 0.409 96 A N -0.305 122.518 122.820 0.005 0.000 1.892 96 A HA -0.408 3.849 4.320 -0.104 0.000 0.218 96 A C 1.729 179.298 177.584 -0.024 0.000 1.188 96 A CA 3.377 55.393 52.037 -0.035 0.000 0.631 96 A CB -0.881 18.127 19.000 0.013 0.000 0.822 96 A HN 0.194 8.301 8.150 0.048 0.071 0.447 97 Y N -0.390 119.858 120.300 -0.087 0.000 2.049 97 Y HA -0.428 4.061 4.550 -0.102 0.000 0.277 97 Y C 1.724 177.522 175.900 -0.171 0.000 1.143 97 Y CA 2.673 60.708 58.100 -0.108 0.000 1.115 97 Y CB -0.039 38.378 38.460 -0.073 0.000 0.975 97 Y HN -0.560 7.830 8.280 0.183 0.000 0.487 98 L N -0.733 120.370 121.223 -0.200 0.000 2.010 98 L HA -0.651 3.380 4.340 -0.515 0.000 0.219 98 L C 2.102 178.738 176.870 -0.389 0.000 1.077 98 L CA 4.470 59.133 54.840 -0.294 0.000 0.773 98 L CB -0.235 41.845 42.059 0.035 0.000 0.892 98 L HN 0.297 8.574 8.230 0.077 0.000 0.436 99 K N -2.968 117.052 120.400 -0.632 0.000 2.077 99 K HA -0.433 3.006 4.320 -1.468 0.000 0.213 99 K C 2.523 178.852 176.600 -0.451 0.000 1.051 99 K CA 3.238 58.989 56.287 -0.894 0.000 0.929 99 K CB -0.377 31.648 32.500 -0.792 0.000 0.715 99 K HN 0.243 8.062 8.250 -0.538 0.108 0.451 100 K N -2.154 118.026 120.400 -0.365 0.000 1.967 100 K HA -0.191 4.001 4.320 -0.213 0.000 0.212 100 K C 2.364 178.769 176.600 -0.324 0.000 1.044 100 K CA 2.227 58.346 56.287 -0.281 0.000 0.942 100 K CB -0.201 32.163 32.500 -0.227 0.000 0.726 100 K HN -0.578 7.339 8.250 -0.378 0.106 0.440 101 A N -0.919 121.569 122.820 -0.554 0.000 1.884 101 A HA -0.254 3.758 4.320 -0.512 0.000 0.219 101 A C 2.670 180.062 177.584 -0.320 0.000 1.197 101 A CA 3.080 54.730 52.037 -0.646 0.000 0.637 101 A CB -0.752 17.408 19.000 -1.401 0.000 0.827 101 A HN 0.486 8.109 8.150 -0.701 0.106 0.450 102 T N -3.547 110.847 114.554 -0.267 0.000 2.720 102 T HA -0.437 3.994 4.350 -0.044 -0.107 0.268 102 T C 1.442 176.107 174.700 -0.058 0.000 1.037 102 T CA 3.479 65.523 62.100 -0.093 0.000 1.144 102 T CB -0.174 68.678 68.868 -0.027 0.000 0.864 102 T HN 0.332 8.257 8.240 -0.347 0.107 0.444 103 N N -1.113 117.528 118.700 -0.098 0.000 2.313 103 N HA 0.027 4.670 4.740 -0.160 0.000 0.207 103 N C -0.457 175.025 175.510 -0.047 0.000 1.141 103 N CA -0.475 52.515 53.050 -0.100 0.000 0.830 103 N CB 0.433 38.867 38.487 -0.090 0.000 1.008 103 N HN -0.213 7.955 8.380 -0.138 0.129 0.481 104 E N 0.000 120.193 120.200 -0.012 0.000 2.725 104 E HA 0.000 4.419 4.350 -0.023 -0.083 0.291 104 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 104 E CB 0.000 29.731 29.700 0.052 0.000 0.812 104 E HN 0.000 8.117 8.360 -0.025 0.228 0.440