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 1w4m_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLGALYLSMK DTEKGIKELN LEKDKKIFNH CFTGNCVIDW LVSNQSVRNR DATA SEQUENCE QEGLMIASSL LNEGYLQPAG DMSKSAVDGT AENPFLDNPD AFYYF 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 5 D HA 0.000 4.663 4.640 0.039 0.000 0.175 5 D C 0.000 176.321 176.300 0.035 0.000 2.045 5 D CA 0.000 54.020 54.000 0.033 0.000 0.868 5 D CB 0.000 40.819 40.800 0.032 0.000 0.688 6 L N 4.295 125.552 121.223 0.057 0.000 2.141 6 L HA -0.166 4.193 4.340 0.031 0.000 0.209 6 L C 1.584 178.398 176.870 -0.094 0.000 1.094 6 L CA 1.927 56.794 54.840 0.045 0.000 0.763 6 L CB 0.275 42.447 42.059 0.188 0.000 0.908 6 L HN 0.693 8.969 8.230 0.076 0.000 0.437 7 G N -2.439 106.350 108.800 -0.019 0.000 2.408 7 G HA2 -0.322 3.666 3.960 0.047 0.000 0.217 7 G HA3 -0.322 3.462 3.960 -0.292 0.000 0.217 7 G C 0.244 175.132 174.900 -0.018 0.000 1.150 7 G CA 2.005 47.068 45.100 -0.062 0.000 0.776 7 G HN -0.191 8.363 8.290 0.066 -0.224 0.542 8 A N 2.105 124.929 122.820 0.007 0.000 1.855 8 A HA -0.143 4.186 4.320 0.016 0.000 0.215 8 A C 1.971 179.565 177.584 0.017 0.000 1.191 8 A CA 2.568 54.614 52.037 0.015 0.000 0.613 8 A CB -0.738 18.273 19.000 0.018 0.000 0.829 8 A HN -0.584 7.575 8.150 0.014 0.000 0.442 9 L N -0.554 120.685 121.223 0.027 0.000 2.012 9 L HA -0.370 4.028 4.340 0.097 0.000 0.210 9 L C 1.405 178.306 176.870 0.052 0.000 1.073 9 L CA 3.197 58.080 54.840 0.071 0.000 0.748 9 L CB -0.210 41.900 42.059 0.085 0.000 0.891 9 L HN -0.612 7.630 8.230 0.019 0.000 0.431 10 Y N -1.083 119.113 120.300 -0.172 0.000 2.128 10 Y HA -0.393 4.065 4.550 -0.153 0.000 0.284 10 Y C 1.817 177.585 175.900 -0.219 0.000 1.154 10 Y CA 3.032 60.979 58.100 -0.255 0.000 1.149 10 Y CB -0.299 37.783 38.460 -0.630 0.000 0.976 10 Y HN -0.433 7.845 8.280 -0.004 0.000 0.505 11 L N -2.925 118.203 121.223 -0.158 0.000 2.131 11 L HA -0.481 3.641 4.340 -0.363 0.000 0.210 11 L C 1.442 178.176 176.870 -0.226 0.000 1.092 11 L CA 2.734 57.445 54.840 -0.216 0.000 0.759 11 L CB -0.154 41.875 42.059 -0.050 0.000 0.903 11 L HN -0.405 7.829 8.230 0.008 0.000 0.435 12 S N -1.663 113.972 115.700 -0.108 0.000 2.383 12 S HA -0.285 4.176 4.470 -0.015 0.000 0.227 12 S C 2.164 176.714 174.600 -0.084 0.000 1.026 12 S CA 3.382 61.579 58.200 -0.005 0.000 0.981 12 S CB -0.082 63.215 63.200 0.162 0.000 0.818 12 S HN -0.531 7.611 8.310 -0.060 0.132 0.472 13 M N 0.784 120.209 119.600 -0.292 0.000 2.254 13 M HA -0.346 3.639 4.480 -0.825 0.000 0.265 13 M C 1.269 177.262 176.300 -0.512 0.000 1.066 13 M CA 3.707 58.655 55.300 -0.588 0.000 1.123 13 M CB -0.441 31.813 32.600 -0.577 0.000 1.388 13 M HN -0.442 7.573 8.290 -0.263 0.117 0.425 14 K N -3.816 116.197 120.400 -0.646 0.000 2.525 14 K HA -0.140 3.675 4.320 -0.843 0.000 0.192 14 K C 0.308 176.672 176.600 -0.394 0.000 1.029 14 K CA 0.554 56.417 56.287 -0.707 0.000 1.029 14 K CB -0.639 31.370 32.500 -0.818 0.000 0.814 14 K HN -0.712 7.013 8.250 -0.656 0.131 0.503 15 D N -0.240 119.998 120.400 -0.271 0.000 2.274 15 D HA -0.072 4.483 4.640 -0.141 0.000 0.256 15 D C 0.483 176.702 176.300 -0.134 0.000 1.274 15 D CA 0.881 54.789 54.000 -0.152 0.000 0.998 15 D CB 0.937 41.694 40.800 -0.072 0.000 1.139 15 D HN -0.705 7.294 8.370 -0.277 0.205 0.540 16 T N -3.638 110.873 114.554 -0.072 0.000 2.925 16 T HA -0.024 4.518 4.350 -0.066 -0.231 0.232 16 T C 1.316 175.999 174.700 -0.028 0.000 1.055 16 T CA 1.806 63.876 62.100 -0.049 0.000 1.419 16 T CB 0.477 69.331 68.868 -0.023 0.000 1.094 16 T HN -0.161 8.048 8.240 -0.051 0.000 0.423 17 E N 0.653 120.857 120.200 0.005 0.000 2.216 17 E HA -0.089 4.278 4.350 0.029 0.000 0.192 17 E C 1.720 178.375 176.600 0.091 0.000 0.973 17 E CA 1.598 58.019 56.400 0.036 0.000 0.851 17 E CB -0.085 29.635 29.700 0.033 0.000 0.804 17 E HN 0.412 8.775 8.360 0.005 0.000 0.477 18 K N -0.725 119.729 120.400 0.090 0.000 2.152 18 K HA -0.222 4.190 4.320 0.152 0.000 0.206 18 K C 0.538 177.365 176.600 0.377 0.000 1.048 18 K CA 1.878 58.265 56.287 0.166 0.000 0.933 18 K CB -0.033 32.530 32.500 0.105 0.000 0.721 18 K HN 0.155 8.434 8.250 0.049 0.000 0.447 19 G N -5.432 103.471 108.800 0.171 0.000 2.543 19 G HA2 0.196 4.132 3.960 -0.274 0.000 0.267 19 G HA3 0.196 4.232 3.960 0.125 -0.001 0.267 19 G C -0.267 174.390 174.900 -0.404 0.000 1.406 19 G CA -2.018 43.026 45.100 -0.092 0.000 1.048 19 G HN -0.715 7.585 8.290 0.050 0.020 0.548 20 I N -3.989 116.002 120.570 -0.965 0.000 3.524 20 I HA -0.029 3.595 4.170 -0.911 0.000 0.239 20 I C 0.153 176.042 176.117 -0.380 0.000 1.291 20 I CA 0.156 60.951 61.300 -0.841 0.000 1.048 20 I CB 0.578 37.968 38.000 -1.016 0.000 1.528 20 I HN -0.488 7.106 8.210 -1.027 0.000 0.814 21 K N 0.347 120.572 120.400 -0.291 0.000 2.187 21 K HA -0.005 4.270 4.320 -0.076 0.000 0.242 21 K C -0.887 175.669 176.600 -0.074 0.000 1.179 21 K CA -0.309 55.907 56.287 -0.118 0.000 1.097 21 K CB -1.788 30.688 32.500 -0.040 0.000 1.634 21 K HN 0.236 8.270 8.250 -0.359 0.000 0.335 22 E N 1.383 121.540 120.200 -0.071 0.000 2.406 22 E HA -0.291 4.133 4.350 0.123 0.000 0.247 22 E C -1.189 175.564 176.600 0.256 0.000 1.160 22 E CA 0.558 56.997 56.400 0.065 0.000 0.950 22 E CB -0.595 28.997 29.700 -0.180 0.000 0.993 22 E HN -0.331 7.915 8.360 -0.123 0.041 0.472 23 L N 3.681 125.096 121.223 0.320 0.000 2.436 23 L HA 0.178 4.627 4.340 0.183 0.000 0.268 23 L C -1.066 175.901 176.870 0.162 0.000 0.974 23 L CA -0.876 54.088 54.840 0.206 0.000 0.826 23 L CB 4.162 46.297 42.059 0.126 0.000 1.291 23 L HN -0.348 8.094 8.230 0.353 0.000 0.406 24 N N 4.715 123.452 118.700 0.062 0.000 2.416 24 N HA -0.044 4.763 4.740 -0.080 -0.115 0.265 24 N C -0.990 174.522 175.510 0.004 0.000 1.195 24 N CA 0.813 53.847 53.050 -0.026 0.000 0.943 24 N CB 0.189 38.638 38.487 -0.063 0.000 1.115 24 N HN 0.325 8.747 8.380 0.070 0.000 0.481 25 L N 6.418 127.659 121.223 0.030 0.000 2.288 25 L HA 0.154 4.510 4.340 0.027 0.000 0.283 25 L C -2.033 174.856 176.870 0.031 0.000 1.072 25 L CA -0.683 54.190 54.840 0.054 0.000 0.862 25 L CB 0.885 42.992 42.059 0.080 0.000 1.245 25 L HN 0.262 8.518 8.230 0.042 0.000 0.432 26 E N 5.241 125.416 120.200 -0.042 0.000 2.283 26 E HA 0.222 4.572 4.350 -0.239 -0.144 0.267 26 E C -0.896 175.651 176.600 -0.089 0.000 1.045 26 E CA -0.362 55.963 56.400 -0.125 0.000 0.884 26 E CB 1.882 31.515 29.700 -0.111 0.000 1.106 26 E HN 0.122 8.465 8.360 -0.029 0.000 0.408 27 K N 3.989 124.300 120.400 -0.149 0.000 2.830 27 K HA 0.155 4.453 4.320 -0.037 0.000 0.250 27 K C -0.249 176.300 176.600 -0.085 0.000 1.395 27 K CA 0.897 57.136 56.287 -0.080 0.000 0.886 27 K CB 0.950 33.427 32.500 -0.039 0.000 1.889 27 K HN 0.148 8.252 8.250 -0.242 0.000 0.368 28 D N -1.823 118.511 120.400 -0.109 0.000 3.234 28 D HA 0.170 4.770 4.640 -0.067 0.000 0.281 28 D C 0.470 176.708 176.300 -0.104 0.000 1.405 28 D CA 0.847 54.796 54.000 -0.085 0.000 1.115 28 D CB 0.944 41.707 40.800 -0.061 0.000 1.198 28 D HN -0.177 8.105 8.370 -0.147 0.000 0.388 29 K N -2.167 118.155 120.400 -0.130 0.000 2.477 29 K HA 0.053 4.305 4.320 -0.113 0.000 0.208 29 K C -1.522 174.966 176.600 -0.187 0.000 1.117 29 K CA 0.099 56.309 56.287 -0.129 0.000 1.039 29 K CB 0.835 33.279 32.500 -0.094 0.000 0.937 29 K HN -0.186 7.980 8.250 -0.139 0.000 0.570 30 K N -0.355 119.872 120.400 -0.289 0.000 2.318 30 K HA 0.251 4.371 4.320 -0.334 0.000 0.249 30 K C -1.729 174.523 176.600 -0.581 0.000 0.942 30 K CA -0.991 55.028 56.287 -0.446 0.000 0.808 30 K CB 2.100 34.243 32.500 -0.595 0.000 1.189 30 K HN -0.528 7.552 8.250 -0.285 0.000 0.428 31 I N 1.734 121.991 120.570 -0.523 0.000 2.502 31 I HA 0.147 4.061 4.170 -0.427 0.000 0.276 31 I C -0.769 175.087 176.117 -0.434 0.000 1.057 31 I CA -0.902 60.142 61.300 -0.427 0.000 1.163 31 I CB 0.261 38.120 38.000 -0.236 0.000 1.288 31 I HN 0.324 8.274 8.210 -0.433 0.000 0.479 32 F N 6.954 126.742 119.950 -0.271 0.000 2.504 32 F HA -0.170 4.018 4.527 -0.565 0.000 0.365 32 F C -0.377 175.262 175.800 -0.267 0.000 1.140 32 F CA -0.730 57.027 58.000 -0.406 0.000 1.077 32 F CB -0.710 38.022 39.000 -0.448 0.000 1.106 32 F HN 0.295 8.130 8.300 -0.775 0.000 0.578 33 N N 4.781 123.434 118.700 -0.077 0.000 2.423 33 N HA -0.250 4.317 4.740 -0.289 0.000 0.275 33 N C -0.907 174.649 175.510 0.076 0.000 1.283 33 N CA 1.118 54.096 53.050 -0.121 0.000 0.932 33 N CB 0.195 38.670 38.487 -0.019 0.000 1.185 33 N HN 0.032 8.342 8.380 -0.117 0.000 0.483 34 H N -2.612 116.619 119.070 0.267 0.000 2.702 34 H HA -0.469 4.446 4.556 0.266 -0.200 0.328 34 H C -1.002 174.570 175.328 0.407 0.000 1.111 34 H CA 0.319 56.576 56.048 0.348 0.000 1.109 34 H CB -2.992 27.068 29.762 0.497 0.000 1.606 34 H HN 0.423 8.527 8.280 -0.293 0.000 0.399 35 C N 1.384 120.878 119.300 0.323 0.000 2.285 35 C HA 0.027 4.529 4.460 0.070 0.000 0.335 35 C C -1.695 173.412 174.990 0.194 0.000 1.267 35 C CA -1.324 57.776 59.018 0.138 0.000 1.762 35 C CB -0.591 27.108 27.740 -0.068 0.000 2.365 35 C HN -0.599 7.772 8.230 0.235 0.000 0.527 36 F N 5.351 125.327 119.950 0.043 0.000 2.876 36 F HA 0.536 5.094 4.527 0.050 0.000 0.358 36 F C -1.421 174.461 175.800 0.136 0.000 1.209 36 F CA -2.849 55.184 58.000 0.055 0.000 1.051 36 F CB 0.681 39.682 39.000 0.003 0.000 1.474 36 F HN 0.098 7.856 8.300 -0.727 0.106 0.521 37 T N -3.762 110.998 114.554 0.343 0.000 2.948 37 T HA 0.493 5.081 4.350 0.172 -0.135 0.285 37 T C 1.417 176.289 174.700 0.285 0.000 1.019 37 T CA -2.297 59.946 62.100 0.238 0.000 1.013 37 T CB 1.935 70.920 68.868 0.195 0.000 1.117 37 T HN -0.237 8.268 8.240 0.441 0.000 0.533 38 G N -0.934 107.989 108.800 0.203 0.000 2.394 38 G HA2 -0.283 3.911 3.960 -0.032 0.000 0.215 38 G HA3 -0.283 3.659 3.960 -0.031 0.000 0.215 38 G C 0.732 175.808 174.900 0.294 0.000 1.165 38 G CA 1.746 46.913 45.100 0.112 0.000 0.784 38 G HN 0.045 8.410 8.290 0.125 0.000 0.535 39 N N 0.031 118.860 118.700 0.215 0.000 2.520 39 N HA -0.132 4.741 4.740 0.221 0.000 0.185 39 N C 1.401 177.038 175.510 0.212 0.000 1.068 39 N CA 1.899 55.070 53.050 0.201 0.000 0.911 39 N CB -0.802 37.765 38.487 0.133 0.000 0.961 39 N HN -0.289 8.187 8.380 0.160 0.000 0.446 40 C N -0.914 118.534 119.300 0.247 0.000 2.473 40 C HA -0.202 4.368 4.460 0.184 0.000 0.279 40 C C 1.836 176.970 174.990 0.239 0.000 1.250 40 C CA 3.438 62.592 59.018 0.227 0.000 1.713 40 C CB -0.898 26.991 27.740 0.249 0.000 2.066 40 C HN -0.212 8.007 8.230 0.271 0.173 0.474 41 V N -0.540 119.553 119.914 0.298 0.000 2.469 41 V HA -0.415 3.818 4.120 0.187 0.000 0.251 41 V C 2.456 178.709 176.094 0.266 0.000 1.064 41 V CA 4.048 66.511 62.300 0.272 0.000 1.066 41 V CB -0.912 31.118 31.823 0.345 0.000 0.667 41 V HN -0.603 7.827 8.190 0.399 0.000 0.461 42 I N -0.475 120.231 120.570 0.226 0.000 2.252 42 I HA -0.386 3.840 4.170 0.093 0.000 0.245 42 I C 2.066 178.263 176.117 0.133 0.000 1.102 42 I CA 2.487 63.873 61.300 0.144 0.000 1.385 42 I CB -1.614 36.467 38.000 0.135 0.000 1.064 42 I HN -0.781 7.479 8.210 0.273 0.113 0.414 43 D N 0.157 120.650 120.400 0.155 0.000 2.144 43 D HA -0.272 4.415 4.640 0.077 0.000 0.200 43 D C 2.030 178.411 176.300 0.134 0.000 0.978 43 D CA 4.184 58.257 54.000 0.121 0.000 0.833 43 D CB 0.524 41.396 40.800 0.121 0.000 0.961 43 D HN -0.548 7.848 8.370 0.178 0.081 0.470 44 W N 1.441 122.744 121.300 0.005 0.000 2.379 44 W HA -0.365 4.285 4.660 -0.016 0.000 0.307 44 W C 1.702 178.209 176.519 -0.020 0.000 1.200 44 W CA 4.374 61.709 57.345 -0.016 0.000 1.297 44 W CB 0.076 29.515 29.460 -0.035 0.000 1.140 44 W HN 0.003 8.393 8.180 0.349 0.000 0.507 45 L N -2.278 119.044 121.223 0.165 0.000 2.046 45 L HA -0.419 3.738 4.340 -0.305 0.000 0.208 45 L C 2.216 178.989 176.870 -0.161 0.000 1.077 45 L CA 3.717 58.524 54.840 -0.055 0.000 0.747 45 L CB -0.276 41.849 42.059 0.110 0.000 0.896 45 L HN -0.086 8.373 8.230 0.381 0.000 0.432 46 V N -2.250 117.621 119.914 -0.072 0.000 2.515 46 V HA -0.379 3.850 4.120 -0.074 -0.154 0.250 46 V C 2.050 178.072 176.094 -0.120 0.000 1.058 46 V CA 2.475 64.731 62.300 -0.074 0.000 1.064 46 V CB -0.604 31.205 31.823 -0.023 0.000 0.675 46 V HN -0.137 8.052 8.190 -0.001 0.000 0.461 47 S N -1.230 114.372 115.700 -0.163 0.000 2.453 47 S HA -0.216 4.181 4.470 -0.121 0.000 0.231 47 S C 0.468 174.910 174.600 -0.264 0.000 1.005 47 S CA 1.890 59.980 58.200 -0.184 0.000 0.949 47 S CB 0.271 63.367 63.200 -0.175 0.000 0.774 47 S HN -0.289 7.805 8.310 -0.153 0.124 0.510 48 N N 0.603 119.071 118.700 -0.387 0.000 2.452 48 N HA 0.036 4.568 4.740 -0.347 0.000 0.296 48 N C -0.891 174.476 175.510 -0.238 0.000 1.304 48 N CA -0.467 52.347 53.050 -0.394 0.000 0.956 48 N CB 1.151 39.255 38.487 -0.638 0.000 1.106 48 N HN -0.875 7.091 8.380 -0.428 0.157 0.555 49 Q N -1.180 118.498 119.800 -0.203 0.000 2.319 49 Q HA 0.119 4.390 4.340 -0.114 0.000 0.202 49 Q C 0.254 176.188 176.000 -0.110 0.000 0.896 49 Q CA 0.751 56.477 55.803 -0.129 0.000 0.942 49 Q CB -0.036 28.641 28.738 -0.101 0.000 1.083 49 Q HN 0.317 8.448 8.270 -0.232 0.000 0.510 50 S N 0.086 115.705 115.700 -0.136 0.000 2.338 50 S HA -0.126 4.304 4.470 -0.067 0.000 0.218 50 S C -0.101 174.458 174.600 -0.069 0.000 1.032 50 S CA 2.219 60.365 58.200 -0.090 0.000 0.999 50 S CB 0.682 63.830 63.200 -0.087 0.000 0.905 50 S HN 0.076 8.198 8.310 -0.198 0.069 0.439 51 V N -6.748 113.119 119.914 -0.079 0.000 3.158 51 V HA 0.390 4.483 4.120 -0.046 0.000 0.311 51 V C -1.054 175.004 176.094 -0.060 0.000 1.181 51 V CA -2.564 59.702 62.300 -0.057 0.000 1.054 51 V CB 2.532 34.330 31.823 -0.043 0.000 1.085 51 V HN -0.823 7.302 8.190 -0.109 0.000 0.446 52 R N -1.139 119.336 120.500 -0.043 0.000 2.342 52 R HA 0.251 4.562 4.340 -0.048 0.000 0.179 52 R C 0.130 176.414 176.300 -0.026 0.000 0.989 52 R CA 0.225 56.301 56.100 -0.038 0.000 1.125 52 R CB 1.718 31.998 30.300 -0.032 0.000 1.211 52 R HN 0.211 8.460 8.270 -0.035 0.000 0.568 53 N N -0.133 118.556 118.700 -0.019 0.000 2.445 53 N HA 0.096 4.831 4.740 -0.008 0.000 0.264 53 N C 0.374 175.881 175.510 -0.005 0.000 1.227 53 N CA 0.109 53.153 53.050 -0.010 0.000 0.963 53 N CB 2.173 40.655 38.487 -0.007 0.000 1.188 53 N HN -0.582 7.785 8.380 -0.021 0.000 0.491 54 R N 0.809 121.312 120.500 0.005 0.000 2.115 54 R HA -0.271 4.080 4.340 0.019 0.000 0.230 54 R C 1.962 178.268 176.300 0.012 0.000 1.111 54 R CA 3.324 59.433 56.100 0.016 0.000 0.976 54 R CB 0.084 30.399 30.300 0.026 0.000 0.870 54 R HN 0.563 8.836 8.270 0.006 0.000 0.445 55 Q N -1.230 118.574 119.800 0.006 0.000 2.119 55 Q HA -0.252 4.093 4.340 0.008 0.000 0.201 55 Q C 2.050 178.044 176.000 -0.011 0.000 0.972 55 Q CA 3.531 59.336 55.803 0.002 0.000 0.847 55 Q CB -0.392 28.347 28.738 0.002 0.000 0.903 55 Q HN 0.182 8.433 8.270 0.005 0.022 0.433 56 E N -1.556 118.636 120.200 -0.014 0.000 2.051 56 E HA -0.266 4.071 4.350 -0.022 0.000 0.192 56 E C 2.152 178.731 176.600 -0.034 0.000 0.991 56 E CA 2.792 59.178 56.400 -0.023 0.000 0.799 56 E CB -0.451 29.236 29.700 -0.022 0.000 0.748 56 E HN 0.374 8.728 8.360 -0.010 0.000 0.449 57 G N -1.936 106.846 108.800 -0.030 0.000 2.534 57 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.217 57 G HA3 -0.165 3.771 3.960 -0.041 0.000 0.217 57 G C 1.038 175.886 174.900 -0.087 0.000 1.128 57 G CA 1.410 46.487 45.100 -0.038 0.000 0.784 57 G HN -0.392 7.887 8.290 -0.019 0.000 0.542 58 L N 2.097 123.279 121.223 -0.068 0.000 2.095 58 L HA -0.243 4.013 4.340 -0.141 0.000 0.204 58 L C 1.672 178.450 176.870 -0.153 0.000 1.080 58 L CA 2.787 57.570 54.840 -0.094 0.000 0.759 58 L CB 0.294 42.352 42.059 -0.002 0.000 0.914 58 L HN -0.588 7.464 8.230 -0.035 0.157 0.439 59 M N -1.560 117.985 119.600 -0.091 0.000 2.200 59 M HA -0.298 4.141 4.480 -0.068 0.000 0.265 59 M C 2.092 178.327 176.300 -0.107 0.000 1.066 59 M CA 3.693 58.946 55.300 -0.078 0.000 1.127 59 M CB -0.279 32.297 32.600 -0.039 0.000 1.379 59 M HN -0.494 7.759 8.290 -0.061 0.000 0.420 60 I N -0.010 120.496 120.570 -0.108 0.000 2.179 60 I HA -0.368 3.770 4.170 -0.054 0.000 0.242 60 I C 2.188 178.210 176.117 -0.159 0.000 1.088 60 I CA 1.711 62.957 61.300 -0.090 0.000 1.357 60 I CB -1.645 36.323 38.000 -0.053 0.000 1.051 60 I HN -0.483 7.670 8.210 -0.095 0.000 0.409 61 A N -1.032 121.587 122.820 -0.336 0.000 2.015 61 A HA -0.339 3.769 4.320 -0.354 0.000 0.219 61 A C 2.035 179.189 177.584 -0.716 0.000 1.163 61 A CA 2.841 54.486 52.037 -0.654 0.000 0.646 61 A CB -1.003 17.248 19.000 -1.248 0.000 0.806 61 A HN -0.365 7.593 8.150 -0.320 0.000 0.448 62 S N -1.110 114.298 115.700 -0.486 0.000 2.359 62 S HA -0.394 4.045 4.470 -0.052 0.000 0.224 62 S C 2.162 176.739 174.600 -0.038 0.000 1.035 62 S CA 4.171 62.274 58.200 -0.162 0.000 1.018 62 S CB -0.301 62.861 63.200 -0.063 0.000 0.876 62 S HN -0.420 7.508 8.310 -0.418 0.131 0.448 63 S N 2.505 118.181 115.700 -0.039 0.000 2.353 63 S HA -0.379 4.104 4.470 0.022 0.000 0.222 63 S C 1.796 176.445 174.600 0.082 0.000 1.035 63 S CA 3.488 61.702 58.200 0.022 0.000 1.025 63 S CB -0.208 63.010 63.200 0.029 0.000 0.902 63 S HN -0.599 7.666 8.310 -0.076 0.000 0.440 64 L N 2.304 123.595 121.223 0.112 0.000 1.997 64 L HA -0.463 4.174 4.340 0.495 0.000 0.227 64 L C 2.072 179.102 176.870 0.267 0.000 1.087 64 L CA 3.059 58.069 54.840 0.283 0.000 0.797 64 L CB -0.145 42.036 42.059 0.203 0.000 0.902 64 L HN -0.741 7.508 8.230 0.032 0.000 0.441 65 L N -3.175 118.165 121.223 0.194 0.000 2.093 65 L HA -0.429 4.013 4.340 0.169 0.000 0.208 65 L C 1.750 178.663 176.870 0.072 0.000 1.085 65 L CA 2.932 57.868 54.840 0.161 0.000 0.755 65 L CB -0.297 41.881 42.059 0.198 0.000 0.904 65 L HN -0.573 7.756 8.230 0.166 0.000 0.435 66 N N -1.611 117.124 118.700 0.058 0.000 2.205 66 N HA -0.317 4.436 4.740 0.021 0.000 0.186 66 N C 1.971 177.455 175.510 -0.044 0.000 1.015 66 N CA 2.483 55.542 53.050 0.015 0.000 0.862 66 N CB -0.104 38.394 38.487 0.018 0.000 0.986 66 N HN -0.392 7.939 8.380 0.078 0.095 0.429 67 E N -4.745 115.400 120.200 -0.092 0.000 2.285 67 E HA -0.029 4.208 4.350 -0.189 0.000 0.194 67 E C 0.177 176.571 176.600 -0.344 0.000 0.997 67 E CA 0.489 56.734 56.400 -0.258 0.000 0.845 67 E CB 0.794 30.231 29.700 -0.438 0.000 0.782 67 E HN -0.179 8.039 8.360 -0.030 0.123 0.491 68 G N -2.922 105.738 108.800 -0.233 0.000 2.168 68 G HA2 -0.232 3.611 3.960 -0.195 0.000 0.197 68 G HA3 -0.232 3.731 3.960 -0.073 -0.047 0.197 68 G C 0.208 175.016 174.900 -0.153 0.000 0.997 68 G CA 0.146 45.144 45.100 -0.171 0.000 0.658 68 G HN -0.445 7.602 8.290 -0.127 0.167 0.513 69 Y N -0.849 119.406 120.300 -0.075 0.000 2.163 69 Y HA -0.330 4.004 4.550 -0.360 0.000 0.288 69 Y C 0.296 176.286 175.900 0.149 0.000 1.136 69 Y CA 2.692 60.690 58.100 -0.171 0.000 1.147 69 Y CB 0.433 38.728 38.460 -0.274 0.000 0.987 69 Y HN -0.583 7.579 8.280 -0.197 0.000 0.509 70 L N -5.215 116.214 121.223 0.342 0.000 2.448 70 L HA 0.098 4.676 4.340 0.398 0.000 0.258 70 L C -0.553 176.350 176.870 0.054 0.000 1.104 70 L CA -0.836 54.162 54.840 0.264 0.000 0.800 70 L CB 1.635 43.823 42.059 0.216 0.000 1.241 70 L HN -0.693 7.712 8.230 0.291 0.000 0.472 71 Q N -1.381 118.316 119.800 -0.171 0.000 2.337 71 Q HA 0.490 4.721 4.340 -0.182 0.000 0.260 71 Q C -2.822 172.883 176.000 -0.493 0.000 0.982 71 Q CA -3.516 52.038 55.803 -0.415 0.000 0.734 71 Q CB 2.358 30.608 28.738 -0.813 0.000 1.272 71 Q HN 0.089 8.224 8.270 -0.225 0.000 0.461 72 P HA 0.089 4.328 4.420 -0.532 -0.138 0.267 72 P C -1.855 175.317 177.300 -0.213 0.000 1.200 72 P CA 0.028 62.973 63.100 -0.258 0.000 0.772 72 P CB 0.723 32.359 31.700 -0.107 0.000 0.855 73 A N 1.274 123.922 122.820 -0.286 0.000 2.398 73 A HA 0.380 4.720 4.320 0.033 0.000 0.301 73 A C -1.702 175.845 177.584 -0.062 0.000 1.041 73 A CA -0.551 51.449 52.037 -0.061 0.000 0.711 73 A CB 2.962 21.947 19.000 -0.025 0.000 1.240 73 A HN 0.299 8.020 8.150 -0.599 0.070 0.420 74 G N 2.495 111.289 108.800 -0.010 0.000 2.525 74 G HA2 -0.294 3.626 3.960 -0.067 0.000 0.685 74 G HA3 -0.294 3.705 3.960 0.065 0.000 0.685 74 G C -0.564 174.293 174.900 -0.071 0.000 1.290 74 G CA -0.328 44.767 45.100 -0.008 0.000 0.915 74 G HN -0.132 8.155 8.290 -0.005 0.000 0.548 75 D N -0.372 119.987 120.400 -0.069 0.000 2.289 75 D HA -0.047 4.566 4.640 -0.045 0.000 0.207 75 D C 1.187 177.430 176.300 -0.096 0.000 0.966 75 D CA 2.666 56.628 54.000 -0.063 0.000 0.868 75 D CB 0.127 40.903 40.800 -0.040 0.000 0.943 75 D HN 0.307 8.642 8.370 -0.058 0.000 0.514 76 M N -0.319 119.189 119.600 -0.153 0.000 2.066 76 M HA -0.316 4.092 4.480 -0.120 0.000 0.259 76 M C 1.243 177.451 176.300 -0.153 0.000 1.074 76 M CA 3.854 59.056 55.300 -0.165 0.000 1.114 76 M CB 0.213 32.669 32.600 -0.239 0.000 1.306 76 M HN -0.096 8.052 8.290 -0.186 0.031 0.411 77 S N -1.873 113.694 115.700 -0.221 0.000 2.399 77 S HA -0.377 4.020 4.470 -0.122 0.000 0.231 77 S C 1.671 176.211 174.600 -0.100 0.000 1.022 77 S CA 2.904 60.994 58.200 -0.184 0.000 0.983 77 S CB -0.431 62.548 63.200 -0.368 0.000 0.803 77 S HN 0.133 8.261 8.310 -0.304 0.000 0.480 78 K N -0.155 120.187 120.400 -0.097 0.000 2.209 78 K HA -0.162 4.135 4.320 -0.039 0.000 0.204 78 K C 1.057 177.636 176.600 -0.035 0.000 1.048 78 K CA 2.143 58.399 56.287 -0.051 0.000 0.940 78 K CB -0.208 32.269 32.500 -0.039 0.000 0.729 78 K HN -0.643 7.513 8.250 -0.124 0.019 0.451 79 S N -1.928 113.745 115.700 -0.044 0.000 2.458 79 S HA -0.087 4.369 4.470 -0.023 0.000 0.223 79 S C 1.037 175.623 174.600 -0.023 0.000 1.019 79 S CA 1.940 60.121 58.200 -0.031 0.000 0.937 79 S CB 0.236 63.414 63.200 -0.037 0.000 0.788 79 S HN -0.584 7.537 8.310 -0.063 0.151 0.511 80 A N 1.806 124.611 122.820 -0.026 0.000 1.898 80 A HA -0.173 4.142 4.320 -0.008 0.000 0.216 80 A C 1.856 179.442 177.584 0.003 0.000 1.181 80 A CA 3.008 55.040 52.037 -0.009 0.000 0.620 80 A CB -0.300 18.698 19.000 -0.003 0.000 0.819 80 A HN -0.480 7.538 8.150 -0.041 0.107 0.442 81 V N -6.014 113.902 119.914 0.004 0.000 3.573 81 V HA -0.191 3.939 4.120 0.016 0.000 0.270 81 V C 0.319 176.415 176.094 0.004 0.000 1.221 81 V CA 0.953 63.259 62.300 0.010 0.000 1.163 81 V CB -1.281 30.551 31.823 0.015 0.000 0.847 81 V HN -0.567 7.620 8.190 -0.005 0.000 0.468 82 D N 1.935 122.334 120.400 -0.001 0.000 2.087 82 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 82 D C 1.687 177.987 176.300 -0.000 0.000 0.980 82 D CA 1.871 55.870 54.000 -0.002 0.000 0.849 82 D CB 0.186 40.982 40.800 -0.006 0.000 1.001 82 D HN -0.187 7.982 8.370 -0.005 0.198 0.452 83 G N 0.071 108.870 108.800 -0.001 0.000 2.620 83 G HA2 0.009 3.968 3.960 -0.001 0.000 0.200 83 G HA3 0.009 3.969 3.960 0.000 0.000 0.200 83 G C -0.397 174.504 174.900 0.003 0.000 1.710 83 G CA 0.373 45.473 45.100 0.000 0.000 0.919 83 G HN -0.698 7.590 8.290 -0.003 0.000 0.455 84 T N 3.515 118.071 114.554 0.004 0.000 2.743 84 T HA 0.019 4.373 4.350 0.006 0.000 0.290 84 T C -0.257 174.449 174.700 0.010 0.000 0.908 84 T CA 0.449 62.553 62.100 0.006 0.000 1.092 84 T CB -0.506 68.365 68.868 0.006 0.000 0.882 84 T HN -0.207 8.034 8.240 0.002 0.000 0.531 85 A N 6.241 129.068 122.820 0.012 0.000 2.327 85 A HA 0.220 4.685 4.320 0.021 -0.132 0.228 85 A C -0.450 177.147 177.584 0.022 0.000 1.275 85 A CA 0.132 52.179 52.037 0.018 0.000 0.875 85 A CB -0.184 18.825 19.000 0.015 0.000 0.925 85 A HN 0.322 8.478 8.150 0.010 0.000 0.493 86 E N -2.444 117.767 120.200 0.019 0.000 2.153 86 E HA -0.170 4.191 4.350 0.018 0.000 0.194 86 E C -0.444 176.174 176.600 0.030 0.000 0.988 86 E CA 1.539 57.951 56.400 0.020 0.000 0.811 86 E CB 0.154 29.863 29.700 0.016 0.000 0.746 86 E HN 0.301 8.557 8.360 0.016 0.114 0.466 87 N N -2.083 116.639 118.700 0.036 0.000 2.762 87 N HA 0.323 5.098 4.740 0.060 0.000 0.252 87 N C -1.366 174.185 175.510 0.067 0.000 1.269 87 N CA -1.864 51.218 53.050 0.054 0.000 0.799 87 N CB 0.154 38.670 38.487 0.048 0.000 1.173 87 N HN -0.668 7.705 8.380 0.031 0.026 0.516 88 P HA -0.046 4.419 4.420 0.075 0.000 0.214 88 P C -0.967 176.405 177.300 0.121 0.000 1.162 88 P CA 0.828 63.984 63.100 0.094 0.000 0.871 88 P CB 0.521 32.276 31.700 0.090 0.000 0.783 89 F N -0.301 119.627 119.950 -0.037 0.000 2.472 89 F HA -0.145 4.208 4.527 -0.289 0.000 0.364 89 F C -1.083 174.697 175.800 -0.032 0.000 1.090 89 F CA 0.360 58.274 58.000 -0.143 0.000 1.188 89 F CB 0.694 39.578 39.000 -0.194 0.000 1.105 89 F HN -0.453 7.984 8.300 0.229 0.000 0.536 90 L N 7.092 128.234 121.223 -0.135 0.000 2.313 90 L HA 0.261 4.658 4.340 0.096 0.000 0.283 90 L C -0.142 176.751 176.870 0.038 0.000 1.013 90 L CA -1.160 53.699 54.840 0.031 0.000 0.816 90 L CB 1.170 43.247 42.059 0.029 0.000 1.236 90 L HN -0.318 7.652 8.230 -0.435 0.000 0.419 91 D N 2.382 122.865 120.400 0.138 0.000 2.870 91 D HA -0.096 4.680 4.640 0.227 0.000 0.241 91 D C -1.228 175.123 176.300 0.085 0.000 1.234 91 D CA -0.544 53.552 54.000 0.161 0.000 0.844 91 D CB -1.681 39.217 40.800 0.163 0.000 1.051 91 D HN 0.526 8.977 8.370 0.134 0.000 0.469 92 N N -0.270 118.453 118.700 0.038 0.000 2.319 92 N HA 0.302 5.051 4.740 0.015 0.000 0.305 92 N C -1.315 174.174 175.510 -0.036 0.000 1.103 92 N CA -2.825 50.222 53.050 -0.005 0.000 0.815 92 N CB 1.813 40.275 38.487 -0.042 0.000 1.288 92 N HN -0.681 7.600 8.380 0.028 0.116 0.493 93 P HA -0.113 4.316 4.420 0.015 0.000 0.225 93 P C -0.931 176.269 177.300 -0.167 0.000 1.156 93 P CA 1.314 64.395 63.100 -0.032 0.000 0.787 93 P CB 0.372 32.081 31.700 0.014 0.000 0.802 94 D N -1.996 118.266 120.400 -0.229 0.000 2.178 94 D HA -0.138 4.282 4.640 -0.365 0.000 0.202 94 D C -0.531 175.298 176.300 -0.786 0.000 0.974 94 D CA 1.502 55.266 54.000 -0.394 0.000 0.841 94 D CB -0.117 40.533 40.800 -0.249 0.000 0.953 94 D HN 0.127 8.368 8.370 -0.152 0.038 0.478 95 A N -1.364 121.093 122.820 -0.606 0.000 2.328 95 A HA 0.050 3.850 4.320 -0.867 0.000 0.284 95 A C -1.562 175.524 177.584 -0.830 0.000 1.160 95 A CA -0.273 51.318 52.037 -0.743 0.000 0.818 95 A CB 0.983 19.713 19.000 -0.449 0.000 1.087 95 A HN -0.889 7.017 8.150 -0.372 0.020 0.504 96 F N 0.957 120.543 119.950 -0.606 0.000 2.432 96 F HA 0.566 4.989 4.527 -0.402 -0.137 0.329 96 F C -0.415 174.796 175.800 -0.981 0.000 1.076 96 F CA -2.965 54.682 58.000 -0.588 0.000 1.018 96 F CB 2.443 41.172 39.000 -0.451 0.000 1.201 96 F HN -0.246 7.480 8.300 -0.956 0.000 0.489 97 Y N -1.964 118.126 120.300 -0.348 0.000 2.287 97 Y HA 0.383 4.819 4.550 -0.495 -0.183 0.325 97 Y C -0.838 174.370 175.900 -1.154 0.000 1.139 97 Y CA -0.955 56.754 58.100 -0.652 0.000 1.167 97 Y CB 2.043 40.109 38.460 -0.658 0.000 1.158 97 Y HN 0.676 8.776 8.280 -0.300 0.000 0.434 98 Y N -0.199 119.768 120.300 -0.556 0.000 2.618 98 Y HA 0.884 5.139 4.550 -0.772 -0.168 0.326 98 Y C -2.139 173.708 175.900 -0.089 0.000 1.168 98 Y CA -3.591 54.255 58.100 -0.423 0.000 1.269 98 Y CB 1.893 40.297 38.460 -0.094 0.000 1.388 98 Y HN 0.334 8.236 8.280 -0.630 0.000 0.528 99 F N 0.000 120.241 119.950 0.486 0.000 2.286 99 F HA 0.000 4.729 4.527 0.336 0.000 0.279 99 F CA 0.000 58.255 58.000 0.425 0.000 1.383 99 F CB 0.000 39.282 39.000 0.469 0.000 1.145 99 F HN 0.000 8.716 8.300 0.693 0.000 0.574