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 2kyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKKLIALCA CPMGLAHTFM AAQALEEAAV EAGYEVKIET QGADGIQNRL DATA SEQUENCE TAQDIAEATI IIHSVAVTPE DNERFESRDV YEITLQDAIK NAAGIIKEIE DATA SEQUENCE EMIASEQQ 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 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 S N 2.709 118.433 115.700 0.040 0.000 2.465 2 S HA 0.042 4.550 4.470 0.064 0.000 0.307 2 S C -0.700 173.946 174.600 0.077 0.000 1.187 2 S CA 0.373 58.607 58.200 0.058 0.000 1.141 2 S CB -0.206 63.022 63.200 0.047 0.000 1.108 2 S HN -0.049 8.280 8.310 0.032 0.000 0.525 3 K N 5.442 125.915 120.400 0.121 0.000 2.136 3 K HA 0.015 4.390 4.320 0.093 0.000 0.237 3 K C -1.081 175.597 176.600 0.131 0.000 1.048 3 K CA -0.438 55.938 56.287 0.149 0.000 0.880 3 K CB 0.911 33.553 32.500 0.236 0.000 1.105 3 K HN 0.083 8.408 8.250 0.124 0.000 0.507 4 K N -1.656 118.747 120.400 0.006 0.000 2.523 4 K HA 0.263 4.510 4.320 -0.122 0.000 0.257 4 K C -2.658 173.718 176.600 -0.373 0.000 0.932 4 K CA -0.893 55.311 56.287 -0.138 0.000 0.812 4 K CB 3.772 36.242 32.500 -0.049 0.000 1.326 4 K HN -0.156 8.106 8.250 0.019 0.000 0.433 5 L N 3.628 124.557 121.223 -0.491 0.000 2.401 5 L HA 0.934 5.275 4.340 -0.338 -0.204 0.266 5 L C -2.038 174.721 176.870 -0.185 0.000 0.991 5 L CA -1.553 53.013 54.840 -0.457 0.000 0.818 5 L CB 3.783 45.354 42.059 -0.813 0.000 1.321 5 L HN 0.370 8.269 8.230 -0.380 0.103 0.413 6 I N -2.481 118.047 120.570 -0.070 0.000 3.145 6 I HA 0.950 5.251 4.170 0.001 -0.130 0.313 6 I C -2.273 173.867 176.117 0.039 0.000 1.122 6 I CA -2.842 58.469 61.300 0.019 0.000 0.987 6 I CB 4.660 42.724 38.000 0.107 0.000 1.236 6 I HN 0.616 8.791 8.210 -0.059 0.000 0.453 7 A N -1.447 121.402 122.820 0.047 0.000 2.602 7 A HA 0.685 5.219 4.320 0.044 -0.188 0.290 7 A C -3.110 174.448 177.584 -0.042 0.000 1.114 7 A CA -1.199 50.849 52.037 0.019 0.000 0.683 7 A CB 3.780 22.783 19.000 0.005 0.000 1.281 7 A HN 0.183 8.367 8.150 0.056 0.000 0.416 8 L N -1.968 119.166 121.223 -0.147 0.000 2.491 8 L HA 0.937 5.429 4.340 -0.185 -0.263 0.267 8 L C -1.223 175.493 176.870 -0.256 0.000 0.971 8 L CA -0.900 53.760 54.840 -0.300 0.000 0.857 8 L CB 4.077 45.670 42.059 -0.777 0.000 1.226 8 L HN 0.313 8.481 8.230 -0.103 0.000 0.408 9 C N 7.327 126.526 119.300 -0.168 0.000 2.239 9 C HA 0.662 5.324 4.460 -0.158 -0.296 0.325 9 C C -1.365 173.522 174.990 -0.172 0.000 1.231 9 C CA -2.107 56.820 59.018 -0.152 0.000 1.652 9 C CB -0.397 27.282 27.740 -0.102 0.000 2.284 9 C HN 0.545 8.700 8.230 -0.125 0.000 0.499 10 A N 7.156 129.868 122.820 -0.180 0.000 2.332 10 A HA 0.968 5.493 4.320 -0.147 -0.293 0.300 10 A C -2.023 175.486 177.584 -0.124 0.000 1.153 10 A CA -1.604 50.341 52.037 -0.154 0.000 0.764 10 A CB 3.036 21.939 19.000 -0.161 0.000 1.174 10 A HN 0.372 8.415 8.150 -0.179 0.000 0.467 11 C N 4.042 123.279 119.300 -0.104 0.000 2.498 11 C HA 0.673 5.100 4.460 -0.054 0.000 0.316 11 C C -1.252 173.721 174.990 -0.028 0.000 1.209 11 C CA -3.764 55.220 59.018 -0.057 0.000 1.518 11 C CB 3.498 31.219 27.740 -0.031 0.000 2.147 11 C HN 0.057 8.221 8.230 -0.111 0.000 0.483 12 P HA 0.023 4.433 4.420 -0.016 0.000 0.223 12 P C -0.316 176.983 177.300 -0.002 0.000 1.151 12 P CA 2.028 65.125 63.100 -0.005 0.000 0.787 12 P CB 0.196 31.897 31.700 0.002 0.000 0.788 13 M N -2.380 117.231 119.600 0.019 0.000 2.160 13 M HA -0.163 4.309 4.480 -0.013 0.000 0.264 13 M C 0.430 176.718 176.300 -0.020 0.000 1.073 13 M CA 1.388 56.688 55.300 0.001 0.000 1.142 13 M CB 0.905 33.507 32.600 0.002 0.000 1.358 13 M HN -0.513 7.765 8.290 0.054 0.044 0.422 14 G N -5.727 103.057 108.800 -0.027 0.000 2.320 14 G HA2 -0.148 3.852 3.960 -0.078 0.000 0.274 14 G HA3 -0.148 3.936 3.960 -0.069 -0.165 0.274 14 G C -1.193 173.617 174.900 -0.150 0.000 1.324 14 G CA -0.781 44.274 45.100 -0.076 0.000 0.957 14 G HN -0.909 7.380 8.290 -0.002 0.000 0.481 15 L N 0.842 121.916 121.223 -0.248 0.000 2.217 15 L HA -0.027 3.956 4.340 -0.594 0.000 0.211 15 L C 2.046 178.472 176.870 -0.740 0.000 1.107 15 L CA 1.769 56.254 54.840 -0.592 0.000 0.783 15 L CB 0.059 41.743 42.059 -0.625 0.000 0.919 15 L HN -0.003 8.393 8.230 -0.180 -0.274 0.442 16 A N -0.985 121.678 122.820 -0.263 0.000 1.908 16 A HA -0.435 3.958 4.320 0.121 0.000 0.218 16 A C 1.640 179.248 177.584 0.039 0.000 1.181 16 A CA 3.251 55.272 52.037 -0.026 0.000 0.627 16 A CB -1.133 17.887 19.000 0.033 0.000 0.818 16 A HN 0.190 8.240 8.150 -0.167 0.000 0.445 17 H N -2.266 116.736 119.070 -0.112 0.000 2.395 17 H HA -0.264 4.276 4.556 -0.026 0.000 0.299 17 H C 1.910 177.189 175.328 -0.081 0.000 1.070 17 H CA 2.376 58.382 56.048 -0.069 0.000 1.356 17 H CB 0.512 30.233 29.762 -0.068 0.000 1.401 17 H HN -0.318 7.986 8.280 0.039 0.000 0.524 18 T N -0.406 114.071 114.554 -0.130 0.000 2.867 18 T HA -0.254 3.989 4.350 -0.179 0.000 0.268 18 T C 1.579 176.252 174.700 -0.045 0.000 1.057 18 T CA 3.915 65.904 62.100 -0.184 0.000 1.136 18 T CB -0.398 68.305 68.868 -0.275 0.000 0.874 18 T HN -0.541 7.521 8.240 -0.169 0.076 0.466 19 F N 1.629 121.583 119.950 0.007 0.000 2.259 19 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 19 F C 1.875 177.682 175.800 0.011 0.000 1.088 19 F CA 1.548 59.553 58.000 0.008 0.000 1.358 19 F CB -1.611 37.398 39.000 0.016 0.000 1.040 19 F HN -0.277 7.789 8.300 -0.202 0.113 0.505 20 M N -0.885 118.829 119.600 0.191 0.000 2.132 20 M HA -0.418 4.134 4.480 0.120 0.000 0.263 20 M C 1.987 178.327 176.300 0.067 0.000 1.065 20 M CA 4.069 59.442 55.300 0.122 0.000 1.122 20 M CB -0.424 32.259 32.600 0.138 0.000 1.365 20 M HN -0.571 7.827 8.290 0.181 0.000 0.411 21 A N -1.351 121.481 122.820 0.021 0.000 1.929 21 A HA -0.225 4.085 4.320 -0.017 0.000 0.216 21 A C 1.490 179.084 177.584 0.017 0.000 1.176 21 A CA 2.830 54.857 52.037 -0.017 0.000 0.628 21 A CB -0.749 18.197 19.000 -0.091 0.000 0.816 21 A HN -0.475 7.678 8.150 0.005 0.000 0.444 22 A N -1.065 121.790 122.820 0.059 0.000 1.855 22 A HA -0.244 4.105 4.320 0.047 0.000 0.215 22 A C 1.919 179.540 177.584 0.061 0.000 1.191 22 A CA 2.723 54.806 52.037 0.076 0.000 0.613 22 A CB -0.603 18.493 19.000 0.160 0.000 0.829 22 A HN 0.123 8.141 8.150 0.084 0.183 0.442 23 Q N -0.434 119.408 119.800 0.069 0.000 2.096 23 Q HA -0.348 4.010 4.340 0.030 0.000 0.204 23 Q C 1.925 177.946 176.000 0.034 0.000 0.982 23 Q CA 2.733 58.562 55.803 0.043 0.000 0.850 23 Q CB -0.534 28.230 28.738 0.044 0.000 0.901 23 Q HN -0.180 8.150 8.270 0.100 0.000 0.422 24 A N -0.356 122.485 122.820 0.035 0.000 1.858 24 A HA -0.313 4.022 4.320 0.025 0.000 0.216 24 A C 2.037 179.636 177.584 0.025 0.000 1.190 24 A CA 3.219 55.272 52.037 0.027 0.000 0.617 24 A CB -0.574 18.439 19.000 0.022 0.000 0.827 24 A HN -0.584 7.591 8.150 0.042 0.000 0.443 25 L N -2.936 118.301 121.223 0.024 0.000 2.191 25 L HA -0.405 3.950 4.340 0.025 0.000 0.212 25 L C 2.217 179.108 176.870 0.036 0.000 1.103 25 L CA 2.625 57.480 54.840 0.025 0.000 0.769 25 L CB -0.559 41.510 42.059 0.017 0.000 0.908 25 L HN -0.298 7.946 8.230 0.022 0.000 0.438 26 E N 0.136 120.357 120.200 0.034 0.000 2.015 26 E HA -0.406 3.968 4.350 0.040 0.000 0.191 26 E C 2.269 178.895 176.600 0.044 0.000 0.991 26 E CA 3.464 59.887 56.400 0.038 0.000 0.802 26 E CB -0.135 29.583 29.700 0.029 0.000 0.759 26 E HN -0.245 8.105 8.360 0.032 0.029 0.447 27 E N -1.227 118.993 120.200 0.033 0.000 2.070 27 E HA -0.364 4.002 4.350 0.027 0.000 0.197 27 E C 2.465 179.086 176.600 0.035 0.000 1.004 27 E CA 2.733 59.150 56.400 0.029 0.000 0.805 27 E CB -0.605 29.107 29.700 0.021 0.000 0.744 27 E HN -0.565 7.812 8.360 0.029 0.000 0.451 28 A N -1.302 121.541 122.820 0.038 0.000 1.865 28 A HA -0.264 4.071 4.320 0.025 0.000 0.217 28 A C 2.184 179.811 177.584 0.071 0.000 1.191 28 A CA 2.949 55.010 52.037 0.040 0.000 0.623 28 A CB -0.796 18.227 19.000 0.037 0.000 0.826 28 A HN -0.431 7.740 8.150 0.035 0.000 0.444 29 A N -3.211 119.682 122.820 0.122 0.000 2.067 29 A HA -0.261 4.299 4.320 0.400 0.000 0.219 29 A C 2.015 179.735 177.584 0.228 0.000 1.158 29 A CA 2.334 54.535 52.037 0.272 0.000 0.661 29 A CB -0.409 18.725 19.000 0.223 0.000 0.801 29 A HN -0.409 7.798 8.150 0.094 0.000 0.452 30 V N -1.422 118.560 119.914 0.113 0.000 2.453 30 V HA -0.365 3.816 4.120 0.101 0.000 0.247 30 V C 1.572 177.682 176.094 0.025 0.000 1.048 30 V CA 3.846 66.190 62.300 0.073 0.000 1.049 30 V CB -0.124 31.727 31.823 0.046 0.000 0.672 30 V HN -0.350 7.740 8.190 0.087 0.152 0.457 31 E N -1.293 118.912 120.200 0.009 0.000 2.274 31 E HA -0.244 4.092 4.350 -0.023 0.000 0.194 31 E C 1.351 177.907 176.600 -0.074 0.000 0.996 31 E CA 2.162 58.548 56.400 -0.024 0.000 0.840 31 E CB -0.738 28.953 29.700 -0.014 0.000 0.772 31 E HN -0.502 7.874 8.360 0.026 0.000 0.491 32 A N -3.462 119.289 122.820 -0.114 0.000 2.169 32 A HA 0.027 4.196 4.320 -0.250 0.000 0.212 32 A C 0.015 177.334 177.584 -0.442 0.000 1.153 32 A CA 0.379 52.227 52.037 -0.315 0.000 0.756 32 A CB 0.056 18.796 19.000 -0.433 0.000 0.813 32 A HN -0.379 7.602 8.150 -0.042 0.143 0.471 33 G N -2.935 105.734 108.800 -0.219 0.000 2.349 33 G HA2 -0.256 3.669 3.960 -0.058 0.000 0.213 33 G HA3 -0.256 3.609 3.960 -0.158 0.000 0.213 33 G C -0.229 174.670 174.900 -0.002 0.000 1.044 33 G CA 0.085 45.113 45.100 -0.121 0.000 0.633 33 G HN -0.637 7.436 8.290 -0.107 0.153 0.506 34 Y N -0.201 120.099 120.300 -0.001 0.000 2.230 34 Y HA -0.018 4.534 4.550 0.004 0.000 0.354 34 Y C -0.679 175.225 175.900 0.006 0.000 1.343 34 Y CA -3.898 54.204 58.100 0.003 0.000 1.693 34 Y CB -0.041 38.421 38.460 0.004 0.000 1.553 34 Y HN -0.697 7.230 8.280 -0.453 0.081 0.599 35 E N -0.747 119.572 120.200 0.199 0.000 2.390 35 E HA 0.049 4.448 4.350 0.083 0.000 0.261 35 E C -1.294 175.297 176.600 -0.016 0.000 1.076 35 E CA -0.066 56.376 56.400 0.069 0.000 0.905 35 E CB 1.400 31.117 29.700 0.029 0.000 0.984 35 E HN -0.373 8.102 8.360 0.192 0.000 0.427 36 V N 2.243 122.157 119.914 0.002 0.000 2.668 36 V HA 0.546 4.916 4.120 -0.083 -0.299 0.304 36 V C -1.757 174.337 176.094 0.000 0.000 1.071 36 V CA -2.386 59.901 62.300 -0.022 0.000 0.894 36 V CB 2.376 34.209 31.823 0.016 0.000 1.008 36 V HN -0.002 8.203 8.190 0.025 0.000 0.425 37 K N 8.788 129.189 120.400 0.001 0.000 2.613 37 K HA 0.346 4.681 4.320 0.025 0.000 0.248 37 K C -2.106 174.518 176.600 0.040 0.000 0.959 37 K CA -1.379 54.923 56.287 0.025 0.000 0.855 37 K CB 2.453 34.971 32.500 0.030 0.000 1.143 37 K HN -0.084 8.157 8.250 -0.015 0.000 0.437 38 I N 6.695 127.290 120.570 0.042 0.000 2.382 38 I HA 0.311 4.718 4.170 0.039 -0.213 0.285 38 I C -1.136 175.016 176.117 0.058 0.000 1.007 38 I CA -1.267 60.059 61.300 0.044 0.000 1.142 38 I CB 1.735 39.758 38.000 0.038 0.000 1.289 38 I HN 0.407 8.641 8.210 0.040 0.000 0.453 39 E N 8.334 128.566 120.200 0.054 0.000 2.354 39 E HA 0.270 4.953 4.350 0.075 -0.288 0.269 39 E C -0.731 175.876 176.600 0.011 0.000 1.036 39 E CA -0.856 55.577 56.400 0.054 0.000 0.876 39 E CB 2.217 31.965 29.700 0.080 0.000 1.009 39 E HN -0.070 8.324 8.360 0.058 0.000 0.416 40 T N 4.213 118.785 114.554 0.029 0.000 2.815 40 T HA 0.715 5.229 4.350 -0.073 -0.208 0.289 40 T C -0.709 173.951 174.700 -0.066 0.000 1.000 40 T CA -2.019 60.063 62.100 -0.030 0.000 0.958 40 T CB 1.721 70.595 68.868 0.011 0.000 0.944 40 T HN 0.605 8.884 8.240 0.065 0.000 0.442 41 Q N 6.550 126.288 119.800 -0.104 0.000 2.282 41 Q HA 0.592 5.018 4.340 -0.065 -0.125 0.260 41 Q C -0.816 175.117 176.000 -0.112 0.000 0.964 41 Q CA -1.194 54.555 55.803 -0.090 0.000 0.880 41 Q CB 3.541 32.230 28.738 -0.083 0.000 1.286 41 Q HN 0.582 8.776 8.270 -0.126 0.000 0.445 42 G N 0.363 109.106 108.800 -0.095 0.000 2.600 42 G HA2 0.483 4.552 3.960 -0.081 0.000 0.293 42 G HA3 0.483 4.369 3.960 -0.122 0.000 0.293 42 G C -1.559 173.304 174.900 -0.061 0.000 1.408 42 G CA 0.089 45.134 45.100 -0.092 0.000 0.782 42 G HN 0.353 8.598 8.290 -0.075 0.000 0.482 43 A N -1.416 121.374 122.820 -0.050 0.000 2.172 43 A HA -0.167 4.137 4.320 -0.027 0.000 0.216 43 A C 0.212 177.778 177.584 -0.029 0.000 1.154 43 A CA 2.501 54.518 52.037 -0.033 0.000 0.701 43 A CB -0.436 18.548 19.000 -0.026 0.000 0.789 43 A HN 0.652 8.770 8.150 -0.054 0.000 0.465 44 D N -4.592 115.784 120.400 -0.040 0.000 2.249 44 D HA -0.003 4.629 4.640 -0.014 0.000 0.205 44 D C 0.590 176.882 176.300 -0.014 0.000 0.962 44 D CA 0.613 54.598 54.000 -0.026 0.000 0.860 44 D CB 0.412 41.192 40.800 -0.034 0.000 0.955 44 D HN -0.089 8.195 8.370 -0.059 0.051 0.505 45 G N -1.621 107.164 108.800 -0.025 0.000 2.332 45 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.265 45 G HA3 -0.135 3.830 3.960 0.008 0.000 0.265 45 G C -3.037 171.854 174.900 -0.014 0.000 1.329 45 G CA -0.357 44.738 45.100 -0.008 0.000 0.949 45 G HN -0.738 7.414 8.290 -0.044 0.111 0.476 46 I N -0.732 119.845 120.570 0.012 0.000 2.498 46 I HA 0.695 5.111 4.170 -0.000 -0.247 0.290 46 I C -1.410 174.745 176.117 0.062 0.000 1.032 46 I CA -1.289 60.024 61.300 0.021 0.000 1.073 46 I CB 3.311 41.324 38.000 0.022 0.000 1.251 46 I HN -0.030 8.193 8.210 0.022 0.000 0.426 47 Q N 7.017 126.877 119.800 0.099 0.000 2.413 47 Q HA 0.327 4.738 4.340 0.119 0.000 0.276 47 Q C -0.947 175.132 176.000 0.132 0.000 1.099 47 Q CA -1.375 54.523 55.803 0.157 0.000 0.814 47 Q CB 4.169 33.112 28.738 0.342 0.000 1.379 47 Q HN 0.607 8.924 8.270 0.078 0.000 0.436 48 N N 0.539 119.297 118.700 0.096 0.000 2.758 48 N HA -0.405 4.365 4.740 0.050 0.000 0.248 48 N C -1.420 174.131 175.510 0.068 0.000 1.076 48 N CA 0.767 53.859 53.050 0.071 0.000 0.696 48 N CB -0.263 38.270 38.487 0.077 0.000 0.979 48 N HN 0.407 8.837 8.380 0.083 0.000 0.550 49 R N -0.905 119.632 120.500 0.063 0.000 2.485 49 R HA -0.239 4.267 4.340 0.075 -0.122 0.304 49 R C -0.191 176.147 176.300 0.063 0.000 0.934 49 R CA 0.731 56.869 56.100 0.063 0.000 1.102 49 R CB -0.447 29.882 30.300 0.049 0.000 0.906 49 R HN -0.047 8.258 8.270 0.059 0.000 0.407 50 L N 7.302 128.578 121.223 0.090 0.000 2.461 50 L HA -0.116 4.266 4.340 0.070 0.000 0.272 50 L C 0.656 177.548 176.870 0.037 0.000 1.197 50 L CA 0.798 55.689 54.840 0.086 0.000 0.836 50 L CB 0.380 42.543 42.059 0.174 0.000 1.105 50 L HN 0.057 8.593 8.230 0.116 -0.237 0.477 51 T N -0.874 113.686 114.554 0.011 0.000 2.936 51 T HA 0.126 4.466 4.350 -0.017 0.000 0.282 51 T C 0.560 175.229 174.700 -0.052 0.000 1.003 51 T CA -2.177 59.913 62.100 -0.016 0.000 1.005 51 T CB 2.667 71.530 68.868 -0.009 0.000 1.097 51 T HN -0.129 8.388 8.240 0.019 -0.265 0.532 52 A N 0.825 123.607 122.820 -0.064 0.000 1.978 52 A HA -0.304 3.934 4.320 -0.136 0.000 0.220 52 A C 2.353 179.897 177.584 -0.067 0.000 1.170 52 A CA 3.347 55.332 52.037 -0.088 0.000 0.636 52 A CB -0.707 18.252 19.000 -0.069 0.000 0.810 52 A HN 0.562 8.683 8.150 -0.049 0.000 0.448 53 Q N -1.475 118.301 119.800 -0.040 0.000 2.050 53 Q HA -0.294 4.030 4.340 -0.027 0.000 0.202 53 Q C 2.203 178.190 176.000 -0.021 0.000 0.980 53 Q CA 3.303 59.090 55.803 -0.026 0.000 0.840 53 Q CB -0.402 28.327 28.738 -0.015 0.000 0.898 53 Q HN 0.217 8.452 8.270 -0.035 0.015 0.424 54 D N -0.102 120.289 120.400 -0.015 0.000 2.133 54 D HA -0.263 4.566 4.640 0.004 -0.187 0.195 54 D C 2.659 178.962 176.300 0.005 0.000 0.997 54 D CA 3.635 57.637 54.000 0.003 0.000 0.840 54 D CB 0.011 40.825 40.800 0.024 0.000 0.947 54 D HN -0.466 7.817 8.370 -0.016 0.077 0.452 55 I N -2.300 118.253 120.570 -0.028 0.000 2.617 55 I HA -0.443 3.753 4.170 0.043 0.000 0.256 55 I C 1.227 177.324 176.117 -0.034 0.000 1.167 55 I CA 2.689 63.961 61.300 -0.045 0.000 1.469 55 I CB -0.146 37.703 38.000 -0.253 0.000 1.098 55 I HN -0.554 7.605 8.210 -0.056 0.017 0.436 56 A N -0.861 121.936 122.820 -0.040 0.000 1.874 56 A HA -0.238 4.065 4.320 -0.028 0.000 0.214 56 A C 1.437 179.016 177.584 -0.008 0.000 1.189 56 A CA 2.174 54.196 52.037 -0.026 0.000 0.615 56 A CB -0.125 18.857 19.000 -0.029 0.000 0.830 56 A HN -0.608 7.391 8.150 -0.047 0.123 0.443 57 E N -2.098 118.098 120.200 -0.006 0.000 2.110 57 E HA -0.331 4.020 4.350 0.002 0.000 0.193 57 E C 0.558 177.157 176.600 -0.001 0.000 0.988 57 E CA 1.471 57.870 56.400 -0.001 0.000 0.804 57 E CB 0.276 29.975 29.700 -0.002 0.000 0.745 57 E HN -0.233 8.121 8.360 -0.010 0.000 0.458 58 A N -0.125 122.695 122.820 0.001 0.000 2.512 58 A HA -0.225 4.188 4.320 -0.040 -0.117 0.278 58 A C 0.081 177.672 177.584 0.012 0.000 1.128 58 A CA 0.626 52.663 52.037 -0.001 0.000 0.818 58 A CB -1.063 17.962 19.000 0.041 0.000 1.044 58 A HN -0.685 7.435 8.150 0.005 0.033 0.526 59 T N 4.157 118.708 114.554 -0.005 0.000 2.788 59 T HA -0.209 4.168 4.350 0.046 0.000 0.268 59 T C 0.212 174.944 174.700 0.053 0.000 1.044 59 T CA 3.488 65.606 62.100 0.030 0.000 1.139 59 T CB 0.477 69.373 68.868 0.047 0.000 0.867 59 T HN -0.191 8.028 8.240 -0.035 0.000 0.454 60 I N -0.368 120.199 120.570 -0.004 0.000 2.608 60 I HA 0.136 4.401 4.170 0.159 0.000 0.295 60 I C -2.482 173.665 176.117 0.050 0.000 1.049 60 I CA -0.489 60.830 61.300 0.032 0.000 1.063 60 I CB 3.878 41.828 38.000 -0.085 0.000 1.248 60 I HN -0.653 7.491 8.210 -0.082 0.017 0.424 61 I N 3.617 124.290 120.570 0.171 0.000 2.608 61 I HA 0.612 5.070 4.170 0.106 -0.225 0.295 61 I C -1.147 175.079 176.117 0.181 0.000 1.049 61 I CA -1.623 59.768 61.300 0.152 0.000 1.063 61 I CB 3.866 41.962 38.000 0.159 0.000 1.248 61 I HN 0.053 8.455 8.210 0.320 0.000 0.424 62 I N 5.072 125.714 120.570 0.119 0.000 2.439 62 I HA 0.377 4.869 4.170 0.168 -0.221 0.283 62 I C -1.303 174.890 176.117 0.127 0.000 1.023 62 I CA -1.304 60.067 61.300 0.119 0.000 1.100 62 I CB 2.156 40.195 38.000 0.065 0.000 1.238 62 I HN 0.230 8.495 8.210 0.092 0.000 0.445 63 H N 9.798 128.817 119.070 -0.085 0.000 2.982 63 H HA 0.345 4.919 4.556 -0.204 -0.141 0.261 63 H C -0.129 175.143 175.328 -0.094 0.000 1.603 63 H CA -1.554 54.404 56.048 -0.149 0.000 1.398 63 H CB -0.212 29.438 29.762 -0.186 0.000 1.693 63 H HN -0.079 8.185 8.280 0.140 0.100 0.535 64 S N 4.054 119.739 115.700 -0.026 0.000 3.919 64 S HA -0.007 4.562 4.470 -0.023 -0.113 0.245 64 S C -0.986 173.555 174.600 -0.099 0.000 1.344 64 S CA -0.457 57.713 58.200 -0.050 0.000 0.896 64 S CB -1.482 61.686 63.200 -0.054 0.000 1.557 64 S HN -0.086 8.161 8.310 -0.049 0.034 0.468 65 V N -2.037 117.829 119.914 -0.080 0.000 3.074 65 V HA 0.850 5.043 4.120 -0.126 -0.149 0.314 65 V C -1.743 174.311 176.094 -0.067 0.000 1.117 65 V CA -2.623 59.618 62.300 -0.098 0.000 1.014 65 V CB 4.031 35.788 31.823 -0.109 0.000 1.057 65 V HN -0.143 8.004 8.190 -0.042 0.018 0.438 66 A N 1.551 124.332 122.820 -0.065 0.000 2.312 66 A HA 0.388 4.691 4.320 -0.028 0.000 0.215 66 A C -0.525 177.043 177.584 -0.026 0.000 1.256 66 A CA 0.271 52.285 52.037 -0.037 0.000 0.966 66 A CB 1.596 20.579 19.000 -0.029 0.000 1.053 66 A HN 0.420 8.522 8.150 -0.079 0.000 0.510 67 V N -4.552 115.339 119.914 -0.037 0.000 3.040 67 V HA 0.431 4.540 4.120 -0.018 0.000 0.312 67 V C -1.665 174.410 176.094 -0.033 0.000 1.115 67 V CA -2.469 59.814 62.300 -0.028 0.000 0.998 67 V CB 2.084 33.890 31.823 -0.027 0.000 1.042 67 V HN -0.647 7.510 8.190 -0.054 0.000 0.433 68 T N 3.735 118.278 114.554 -0.018 0.000 2.765 68 T HA 0.150 4.499 4.350 -0.002 0.000 0.284 68 T C -1.523 173.163 174.700 -0.022 0.000 0.946 68 T CA -0.636 61.459 62.100 -0.009 0.000 1.185 68 T CB -0.386 68.486 68.868 0.006 0.000 0.887 68 T HN 0.034 8.267 8.240 -0.012 0.000 0.532 69 P HA 0.137 4.513 4.420 -0.074 0.000 0.271 69 P C 0.225 177.521 177.300 -0.007 0.000 1.216 69 P CA -0.685 62.372 63.100 -0.072 0.000 0.776 69 P CB 0.909 32.488 31.700 -0.201 0.000 0.881 70 E N 0.764 120.964 120.200 0.001 0.000 2.268 70 E HA -0.208 4.158 4.350 0.025 0.000 0.195 70 E C 0.492 177.131 176.600 0.064 0.000 0.995 70 E CA 2.364 58.780 56.400 0.027 0.000 0.836 70 E CB -0.479 29.231 29.700 0.017 0.000 0.763 70 E HN 0.536 8.885 8.360 -0.018 0.000 0.491 71 D N -2.695 117.764 120.400 0.099 0.000 2.368 71 D HA 0.192 4.919 4.640 0.145 0.000 0.218 71 D C -0.003 176.520 176.300 0.370 0.000 1.112 71 D CA 0.341 54.459 54.000 0.197 0.000 0.834 71 D CB 0.535 41.470 40.800 0.225 0.000 0.953 71 D HN -0.726 7.813 8.370 0.062 -0.132 0.505 72 N N 0.798 119.669 118.700 0.285 0.000 2.364 72 N HA -0.384 4.742 4.740 0.642 0.000 0.183 72 N C 1.299 177.030 175.510 0.368 0.000 1.022 72 N CA 3.179 56.471 53.050 0.403 0.000 0.883 72 N CB -0.134 38.486 38.487 0.223 0.000 0.965 72 N HN -0.286 8.119 8.380 0.165 0.073 0.438 73 E N -0.452 119.878 120.200 0.216 0.000 2.153 73 E HA -0.259 4.148 4.350 0.096 0.000 0.194 73 E C 2.115 178.755 176.600 0.068 0.000 0.988 73 E CA 2.324 58.793 56.400 0.114 0.000 0.811 73 E CB -0.674 29.066 29.700 0.066 0.000 0.746 73 E HN 0.203 8.632 8.360 0.187 0.043 0.466 74 R N -1.668 118.854 120.500 0.036 0.000 2.148 74 R HA -0.193 4.046 4.340 -0.168 0.000 0.227 74 R C 1.083 177.167 176.300 -0.361 0.000 1.103 74 R CA 2.329 58.287 56.100 -0.237 0.000 0.983 74 R CB 0.118 30.144 30.300 -0.457 0.000 0.874 74 R HN -0.485 7.844 8.270 0.144 0.027 0.451 75 F N -7.170 112.792 119.950 0.020 0.000 2.695 75 F HA 0.145 4.654 4.527 -0.030 0.000 0.303 75 F C 1.586 177.339 175.800 -0.078 0.000 1.091 75 F CA -0.455 57.523 58.000 -0.037 0.000 1.300 75 F CB 0.072 39.023 39.000 -0.081 0.000 1.071 75 F HN -0.711 7.626 8.300 0.328 0.159 0.578 76 E N 1.746 122.001 120.200 0.092 0.000 2.097 76 E HA -0.342 4.025 4.350 0.028 0.000 0.196 76 E C 0.538 177.138 176.600 -0.000 0.000 1.000 76 E CA 2.606 59.027 56.400 0.034 0.000 0.804 76 E CB -0.323 29.394 29.700 0.028 0.000 0.740 76 E HN -0.705 7.527 8.360 0.098 0.186 0.454 77 S N -3.233 112.462 115.700 -0.009 0.000 2.527 77 S HA -0.079 4.380 4.470 -0.019 0.000 0.222 77 S C 0.413 175.001 174.600 -0.020 0.000 0.985 77 S CA 0.490 58.678 58.200 -0.020 0.000 0.921 77 S CB 0.214 63.398 63.200 -0.027 0.000 0.772 77 S HN 0.165 8.452 8.310 -0.013 0.015 0.529 78 R N 1.049 121.542 120.500 -0.011 0.000 2.674 78 R HA 0.231 4.566 4.340 -0.008 0.000 0.266 78 R C -1.359 174.928 176.300 -0.021 0.000 1.016 78 R CA -1.613 54.486 56.100 -0.002 0.000 1.062 78 R CB 1.528 31.843 30.300 0.025 0.000 1.142 78 R HN -0.718 7.356 8.270 0.001 0.196 0.517 79 D N 1.770 122.161 120.400 -0.015 0.000 2.402 79 D HA 0.025 4.586 4.640 -0.131 0.000 0.235 79 D C -1.582 174.668 176.300 -0.083 0.000 1.226 79 D CA 0.473 54.431 54.000 -0.071 0.000 0.918 79 D CB -0.465 40.329 40.800 -0.010 0.000 1.043 79 D HN 0.291 8.668 8.370 0.012 0.000 0.506 80 V N 2.250 122.043 119.914 -0.203 0.000 2.513 80 V HA 0.066 4.167 4.120 -0.033 0.000 0.299 80 V C -0.529 175.368 176.094 -0.329 0.000 1.035 80 V CA -0.987 61.196 62.300 -0.194 0.000 0.889 80 V CB 1.679 33.307 31.823 -0.325 0.000 0.988 80 V HN -0.026 8.024 8.190 -0.233 0.000 0.440 81 Y N 7.152 127.415 120.300 -0.062 0.000 2.804 81 Y HA 0.047 4.579 4.550 -0.030 0.000 0.330 81 Y C -1.047 174.836 175.900 -0.027 0.000 1.092 81 Y CA -1.468 56.613 58.100 -0.032 0.000 1.315 81 Y CB -0.225 38.229 38.460 -0.010 0.000 1.188 81 Y HN 0.513 8.811 8.280 0.224 0.116 0.512 82 E N 5.801 126.014 120.200 0.021 0.000 2.152 82 E HA 0.051 4.594 4.350 0.079 -0.146 0.285 82 E C -1.119 175.506 176.600 0.042 0.000 1.043 82 E CA -0.364 56.056 56.400 0.033 0.000 0.839 82 E CB 0.052 29.744 29.700 -0.013 0.000 1.069 82 E HN 0.244 8.573 8.360 -0.051 0.000 0.399 83 I N 1.700 122.298 120.570 0.047 0.000 3.516 83 I HA 0.693 4.879 4.170 0.027 0.000 0.297 83 I C -1.150 174.971 176.117 0.006 0.000 1.139 83 I CA -2.730 58.588 61.300 0.029 0.000 1.020 83 I CB 3.310 41.330 38.000 0.033 0.000 1.341 83 I HN 0.187 8.320 8.210 0.056 0.111 0.490 84 T N -3.119 111.433 114.554 -0.004 0.000 2.910 84 T HA 0.403 4.987 4.350 -0.026 -0.250 0.293 84 T C 1.299 175.972 174.700 -0.046 0.000 1.015 84 T CA -2.065 60.022 62.100 -0.022 0.000 1.094 84 T CB 1.336 70.196 68.868 -0.014 0.000 0.968 84 T HN -0.001 8.240 8.240 0.003 0.000 0.521 85 L N 3.498 124.669 121.223 -0.085 0.000 2.191 85 L HA -0.291 4.050 4.340 -0.124 -0.075 0.212 85 L C 1.384 178.163 176.870 -0.152 0.000 1.103 85 L CA 3.128 57.878 54.840 -0.149 0.000 0.769 85 L CB 0.055 41.971 42.059 -0.238 0.000 0.908 85 L HN 0.219 8.326 8.230 -0.081 0.075 0.438 86 Q N -2.323 117.419 119.800 -0.097 0.000 2.083 86 Q HA -0.380 3.933 4.340 -0.047 0.000 0.198 86 Q C 1.377 177.366 176.000 -0.018 0.000 0.969 86 Q CA 3.083 58.862 55.803 -0.039 0.000 0.838 86 Q CB -0.566 28.179 28.738 0.010 0.000 0.900 86 Q HN 0.034 8.233 8.270 -0.076 0.026 0.436 87 D N 0.016 120.406 120.400 -0.016 0.000 2.182 87 D HA -0.283 4.358 4.640 0.002 0.000 0.201 87 D C 1.692 177.988 176.300 -0.007 0.000 0.986 87 D CA 3.035 57.032 54.000 -0.005 0.000 0.847 87 D CB -0.204 40.597 40.800 0.001 0.000 0.942 87 D HN -0.667 7.690 8.370 -0.021 0.000 0.467 88 A N -2.498 120.309 122.820 -0.021 0.000 2.019 88 A HA -0.226 4.089 4.320 -0.008 0.000 0.219 88 A C 1.270 178.848 177.584 -0.011 0.000 1.164 88 A CA 2.679 54.705 52.037 -0.019 0.000 0.644 88 A CB -0.204 18.773 19.000 -0.039 0.000 0.805 88 A HN -0.620 7.403 8.150 -0.034 0.106 0.449 89 I N -4.101 116.462 120.570 -0.011 0.000 2.429 89 I HA -0.245 3.931 4.170 0.012 0.000 0.247 89 I C 1.947 178.072 176.117 0.014 0.000 1.099 89 I CA 2.486 63.791 61.300 0.007 0.000 1.422 89 I CB 0.736 38.747 38.000 0.019 0.000 1.112 89 I HN -0.719 7.324 8.210 -0.022 0.155 0.430 90 K N -1.589 118.818 120.400 0.013 0.000 2.167 90 K HA -0.171 4.159 4.320 0.017 0.000 0.203 90 K C 1.032 177.638 176.600 0.010 0.000 1.052 90 K CA 2.637 58.932 56.287 0.014 0.000 0.956 90 K CB 0.147 32.656 32.500 0.015 0.000 0.735 90 K HN -0.115 8.141 8.250 0.009 0.000 0.451 91 N N -1.261 117.443 118.700 0.008 0.000 2.238 91 N HA 0.149 4.893 4.740 0.007 0.000 0.235 91 N C -0.289 175.225 175.510 0.006 0.000 1.209 91 N CA -1.330 51.724 53.050 0.007 0.000 0.879 91 N CB 0.100 38.591 38.487 0.007 0.000 1.136 91 N HN -0.236 8.148 8.380 0.007 0.000 0.517 92 A N 0.878 123.702 122.820 0.008 0.000 1.881 92 A HA -0.444 3.924 4.320 0.008 -0.043 0.219 92 A C 1.075 178.665 177.584 0.011 0.000 1.215 92 A CA 3.737 55.780 52.037 0.010 0.000 0.648 92 A CB -0.541 18.468 19.000 0.014 0.000 0.832 92 A HN -0.402 7.691 8.150 0.009 0.062 0.455 93 A N -2.356 120.470 122.820 0.009 0.000 1.933 93 A HA -0.349 3.978 4.320 0.011 0.000 0.218 93 A C 1.935 179.519 177.584 0.000 0.000 1.175 93 A CA 2.695 54.736 52.037 0.006 0.000 0.628 93 A CB -0.913 18.089 19.000 0.003 0.000 0.814 93 A HN 0.336 8.491 8.150 0.009 0.000 0.444 94 G N -0.806 107.993 108.800 -0.001 0.000 2.421 94 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.216 94 G HA3 -0.328 3.837 3.960 -0.001 -0.205 0.216 94 G C 1.423 176.318 174.900 -0.009 0.000 1.171 94 G CA 1.794 46.892 45.100 -0.004 0.000 0.775 94 G HN -0.610 7.577 8.290 0.002 0.105 0.543 95 I N 2.454 123.019 120.570 -0.007 0.000 2.069 95 I HA -0.619 3.541 4.170 -0.017 0.000 0.237 95 I C 1.967 178.060 176.117 -0.040 0.000 1.053 95 I CA 4.339 65.629 61.300 -0.017 0.000 1.311 95 I CB -0.089 37.907 38.000 -0.005 0.000 1.030 95 I HN -0.072 8.137 8.210 -0.001 0.000 0.398 96 I N -0.858 119.703 120.570 -0.016 0.000 2.127 96 I HA -0.535 3.629 4.170 -0.010 0.000 0.241 96 I C 1.871 177.981 176.117 -0.011 0.000 1.075 96 I CA 4.236 65.540 61.300 0.007 0.000 1.334 96 I CB -0.348 37.691 38.000 0.066 0.000 1.040 96 I HN -0.647 7.563 8.210 -0.001 0.000 0.405 97 K N -1.235 119.154 120.400 -0.019 0.000 2.211 97 K HA -0.311 3.984 4.320 -0.042 0.000 0.203 97 K C 2.393 178.970 176.600 -0.039 0.000 1.050 97 K CA 3.024 59.291 56.287 -0.033 0.000 0.945 97 K CB -1.106 31.376 32.500 -0.030 0.000 0.732 97 K HN -0.251 7.991 8.250 -0.012 0.000 0.451 98 E N -0.259 119.916 120.200 -0.042 0.000 2.107 98 E HA -0.196 4.136 4.350 -0.029 0.000 0.191 98 E C 2.492 179.047 176.600 -0.075 0.000 0.982 98 E CA 2.402 58.776 56.400 -0.043 0.000 0.809 98 E CB -0.410 29.273 29.700 -0.029 0.000 0.756 98 E HN -0.477 7.836 8.360 -0.038 0.024 0.459 99 I N -0.200 120.283 120.570 -0.144 0.000 2.353 99 I HA -0.463 3.528 4.170 -0.298 0.000 0.248 99 I C 1.752 177.788 176.117 -0.136 0.000 1.119 99 I CA 4.176 65.310 61.300 -0.277 0.000 1.417 99 I CB -0.382 37.294 38.000 -0.539 0.000 1.078 99 I HN -0.261 7.778 8.210 -0.128 0.095 0.421 100 E N -0.434 119.726 120.200 -0.067 0.000 2.058 100 E HA -0.380 3.974 4.350 0.007 0.000 0.194 100 E C 2.571 179.156 176.600 -0.025 0.000 0.997 100 E CA 3.725 60.109 56.400 -0.027 0.000 0.801 100 E CB -0.469 29.202 29.700 -0.048 0.000 0.746 100 E HN -0.028 8.277 8.360 -0.067 0.014 0.450 101 E N -2.216 117.966 120.200 -0.029 0.000 2.216 101 E HA -0.163 4.178 4.350 -0.015 0.000 0.192 101 E C 2.616 179.214 176.600 -0.004 0.000 0.988 101 E CA 2.144 58.534 56.400 -0.016 0.000 0.834 101 E CB -0.502 29.187 29.700 -0.017 0.000 0.772 101 E HN -0.419 7.919 8.360 -0.037 0.000 0.479 102 M N 0.609 120.207 119.600 -0.003 0.000 2.077 102 M HA -0.338 4.156 4.480 0.024 0.000 0.261 102 M C 2.355 178.677 176.300 0.037 0.000 1.070 102 M CA 4.074 59.388 55.300 0.022 0.000 1.125 102 M CB 0.295 32.919 32.600 0.040 0.000 1.339 102 M HN -0.433 7.844 8.290 -0.021 0.000 0.409 103 I N -0.707 119.884 120.570 0.035 0.000 2.179 103 I HA -0.544 3.669 4.170 0.073 0.000 0.242 103 I C 1.953 178.092 176.117 0.036 0.000 1.088 103 I CA 3.798 65.129 61.300 0.053 0.000 1.357 103 I CB -0.398 37.637 38.000 0.060 0.000 1.051 103 I HN -0.100 8.116 8.210 0.010 0.000 0.409 104 A N -1.709 121.124 122.820 0.022 0.000 1.940 104 A HA -0.396 3.934 4.320 0.018 0.000 0.219 104 A C 1.957 179.549 177.584 0.013 0.000 1.176 104 A CA 3.263 55.308 52.037 0.014 0.000 0.631 104 A CB -1.081 17.920 19.000 0.000 0.000 0.814 104 A HN -0.045 8.114 8.150 0.015 0.000 0.446 105 S N -1.878 113.830 115.700 0.014 0.000 2.356 105 S HA -0.272 4.203 4.470 0.009 0.000 0.223 105 S C 2.295 176.906 174.600 0.017 0.000 1.032 105 S CA 3.149 61.357 58.200 0.013 0.000 1.005 105 S CB 0.055 63.263 63.200 0.014 0.000 0.867 105 S HN -0.542 7.757 8.310 0.014 0.019 0.449 106 E N -1.314 118.900 120.200 0.024 0.000 2.358 106 E HA -0.104 4.258 4.350 0.021 0.000 0.195 106 E C 1.763 178.377 176.600 0.023 0.000 1.010 106 E CA 1.766 58.181 56.400 0.025 0.000 0.856 106 E CB -0.286 29.434 29.700 0.033 0.000 0.795 106 E HN -0.577 7.800 8.360 0.029 0.000 0.504 107 Q N -2.498 117.317 119.800 0.024 0.000 2.424 107 Q HA -0.037 4.317 4.340 0.022 0.000 0.204 107 Q C 0.352 176.361 176.000 0.016 0.000 0.933 107 Q CA 0.394 56.210 55.803 0.022 0.000 0.929 107 Q CB 0.363 29.116 28.738 0.026 0.000 1.037 107 Q HN -0.342 7.802 8.270 0.025 0.141 0.511 108 Q N 0.000 119.808 119.800 0.013 0.000 2.315 108 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 108 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 108 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 108 Q HN 0.000 8.238 8.270 0.014 0.041 0.481