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 1wey_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLIA CVANDDVFSE SETRAKFESL FRTYDKDTTF QYFKSFKRVR DATA SEQUENCE INFSNPLSAA DARLRLHKTE FLGKEMKLYF AQTLHIGSSH LAPPNPDKSG DATA SEQUENCE PSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.136 115.568 115.700 0.006 0.000 2.380 2 S HA -0.176 4.299 4.470 0.007 0.000 0.229 2 S C 0.788 175.392 174.600 0.006 0.000 1.050 2 S CA 1.239 59.443 58.200 0.007 0.000 1.100 2 S CB 0.352 63.558 63.200 0.009 0.000 0.984 2 S HN 0.007 8.320 8.310 0.006 0.000 0.434 3 S N 1.461 117.163 115.700 0.003 0.000 2.512 3 S HA 0.063 4.531 4.470 -0.004 0.000 0.291 3 S C -1.177 173.416 174.600 -0.013 0.000 1.151 3 S CA -0.560 57.637 58.200 -0.004 0.000 1.120 3 S CB -0.054 63.145 63.200 -0.003 0.000 1.029 3 S HN -0.303 8.010 8.310 0.005 0.000 0.485 4 G N 1.501 110.295 108.800 -0.009 0.000 2.432 4 G HA2 0.315 4.269 3.960 -0.010 0.000 0.331 4 G HA3 0.315 4.276 3.960 0.001 0.000 0.331 4 G C -1.620 173.275 174.900 -0.009 0.000 1.170 4 G CA -0.748 44.348 45.100 -0.007 0.000 0.943 4 G HN -0.079 8.208 8.290 -0.004 0.000 0.483 5 S N 0.459 116.157 115.700 -0.003 0.000 2.457 5 S HA 0.241 4.704 4.470 -0.011 0.000 0.289 5 S C 0.009 174.633 174.600 0.040 0.000 1.163 5 S CA -0.670 57.533 58.200 0.006 0.000 1.078 5 S CB 0.149 63.352 63.200 0.005 0.000 0.987 5 S HN 0.242 8.552 8.310 0.000 0.000 0.482 6 S N 6.858 122.583 115.700 0.041 0.000 2.539 6 S HA 0.273 4.770 4.470 0.044 0.000 0.185 6 S C -1.479 173.180 174.600 0.097 0.000 1.181 6 S CA -0.310 57.923 58.200 0.054 0.000 1.216 6 S CB 1.313 64.555 63.200 0.069 0.000 1.476 6 S HN 0.402 8.729 8.310 0.028 0.000 0.395 7 G N 0.539 109.356 108.800 0.028 0.000 2.644 7 G HA2 0.846 5.050 3.960 0.158 0.000 0.307 7 G HA3 0.846 4.804 3.960 -0.004 0.000 0.307 7 G C -2.551 172.287 174.900 -0.104 0.000 1.250 7 G CA -1.053 44.066 45.100 0.031 0.000 0.996 7 G HN -0.195 8.103 8.290 0.013 0.000 0.489 8 L N -1.936 119.250 121.223 -0.062 0.000 2.526 8 L HA 0.324 4.622 4.340 -0.251 -0.109 0.263 8 L C -1.528 175.310 176.870 -0.054 0.000 0.943 8 L CA -0.439 54.316 54.840 -0.141 0.000 0.859 8 L CB 4.827 46.811 42.059 -0.126 0.000 1.313 8 L HN -0.310 7.900 8.230 -0.033 0.000 0.406 9 I N 2.578 123.155 120.570 0.010 0.000 2.282 9 I HA 0.303 4.644 4.170 0.049 -0.142 0.290 9 I C -0.923 175.298 176.117 0.174 0.000 1.090 9 I CA -2.471 58.879 61.300 0.082 0.000 1.231 9 I CB -1.225 36.829 38.000 0.090 0.000 1.434 9 I HN 1.028 9.243 8.210 0.009 0.000 0.487 10 A N 8.244 131.163 122.820 0.165 0.000 2.309 10 A HA 0.349 4.989 4.320 0.295 -0.143 0.290 10 A C -1.455 176.299 177.584 0.283 0.000 1.206 10 A CA -1.283 50.923 52.037 0.282 0.000 0.850 10 A CB 0.893 20.148 19.000 0.426 0.000 1.118 10 A HN 0.812 9.014 8.150 0.087 0.000 0.523 11 C N 5.991 125.483 119.300 0.321 0.000 2.225 11 C HA 0.200 4.822 4.460 0.270 0.000 0.328 11 C C -1.251 173.899 174.990 0.267 0.000 1.187 11 C CA -0.457 58.737 59.018 0.293 0.000 1.665 11 C CB 0.552 28.485 27.740 0.323 0.000 2.253 11 C HN 0.586 8.901 8.230 0.357 0.129 0.497 12 V N 7.238 127.301 119.914 0.248 0.000 2.472 12 V HA 0.131 4.372 4.120 0.202 0.000 0.290 12 V C -1.035 175.232 176.094 0.287 0.000 1.037 12 V CA -1.178 61.255 62.300 0.223 0.000 0.908 12 V CB 1.185 33.049 31.823 0.067 0.000 0.985 12 V HN -0.106 8.247 8.190 0.271 0.000 0.454 13 A N 5.224 128.193 122.820 0.248 0.000 2.169 13 A HA -0.094 4.332 4.320 0.176 0.000 0.210 13 A C -0.557 177.155 177.584 0.213 0.000 1.168 13 A CA 0.939 53.098 52.037 0.204 0.000 0.813 13 A CB 0.973 20.073 19.000 0.166 0.000 0.861 13 A HN 0.312 8.609 8.150 0.245 0.000 0.481 14 N N -0.719 118.149 118.700 0.281 0.000 2.402 14 N HA -0.150 4.715 4.740 0.208 0.000 0.259 14 N C 0.055 175.758 175.510 0.321 0.000 1.167 14 N CA -0.339 52.877 53.050 0.277 0.000 0.949 14 N CB -0.820 37.875 38.487 0.348 0.000 1.212 14 N HN -0.388 8.176 8.380 0.308 0.000 0.493 15 D N 3.097 123.616 120.400 0.199 0.000 2.265 15 D HA -0.357 4.319 4.640 0.061 0.000 0.208 15 D C 1.045 177.491 176.300 0.242 0.000 0.977 15 D CA 2.633 56.716 54.000 0.139 0.000 0.871 15 D CB -0.397 40.404 40.800 0.002 0.000 0.925 15 D HN 0.181 8.633 8.370 0.137 0.000 0.485 16 D N 0.012 120.535 120.400 0.204 0.000 2.097 16 D HA -0.227 4.481 4.640 0.114 0.000 0.197 16 D C 1.720 178.113 176.300 0.154 0.000 0.984 16 D CA 2.272 56.363 54.000 0.152 0.000 0.826 16 D CB -0.426 40.443 40.800 0.115 0.000 0.973 16 D HN 0.051 8.483 8.370 0.190 0.052 0.460 17 V N -2.145 117.880 119.914 0.185 0.000 2.613 17 V HA -0.384 3.756 4.120 0.033 0.000 0.259 17 V C 0.901 176.837 176.094 -0.263 0.000 1.099 17 V CA 3.011 65.309 62.300 -0.003 0.000 1.115 17 V CB -0.289 31.487 31.823 -0.077 0.000 0.686 17 V HN -0.600 7.743 8.190 0.256 0.000 0.481 18 F N -0.324 119.547 119.950 -0.133 0.000 2.913 18 F HA 0.085 4.399 4.527 -0.355 0.000 0.293 18 F C -0.371 175.322 175.800 -0.179 0.000 1.223 18 F CA -0.325 57.559 58.000 -0.195 0.000 1.393 18 F CB -1.580 37.372 39.000 -0.079 0.000 1.102 18 F HN -0.661 7.749 8.300 0.471 0.173 0.524 19 S N -1.215 114.431 115.700 -0.090 0.000 2.595 19 S HA 0.305 4.743 4.470 -0.053 0.000 0.281 19 S C -0.677 173.846 174.600 -0.128 0.000 1.117 19 S CA -2.257 55.901 58.200 -0.070 0.000 0.873 19 S CB 1.637 64.829 63.200 -0.013 0.000 1.108 19 S HN -0.703 7.398 8.310 -0.164 0.111 0.477 20 E N 2.205 122.348 120.200 -0.095 0.000 2.502 20 E HA -0.043 4.228 4.350 -0.132 0.000 0.194 20 E C 1.044 177.606 176.600 -0.064 0.000 1.062 20 E CA 0.924 57.267 56.400 -0.095 0.000 0.867 20 E CB -0.331 29.325 29.700 -0.073 0.000 0.888 20 E HN 0.450 8.769 8.360 -0.069 0.000 0.510 21 S N 0.410 116.082 115.700 -0.046 0.000 2.414 21 S HA -0.303 4.151 4.470 -0.025 0.000 0.225 21 S C 0.915 175.498 174.600 -0.028 0.000 1.041 21 S CA 2.480 60.663 58.200 -0.028 0.000 1.114 21 S CB 0.145 63.336 63.200 -0.015 0.000 1.064 21 S HN -0.262 7.950 8.310 -0.046 0.071 0.420 22 E N -5.083 115.103 120.200 -0.023 0.000 1.691 22 E HA 0.033 4.369 4.350 -0.024 0.000 0.228 22 E C 0.006 176.613 176.600 0.011 0.000 1.065 22 E CA 0.864 57.256 56.400 -0.014 0.000 1.388 22 E CB 0.325 30.020 29.700 -0.009 0.000 4.221 22 E HN 0.058 8.405 8.360 -0.021 0.000 0.873 23 T N 2.313 116.883 114.554 0.027 0.000 2.755 23 T HA -0.470 3.927 4.350 0.078 0.000 0.266 23 T C 1.348 176.133 174.700 0.143 0.000 1.041 23 T CA 3.996 66.145 62.100 0.083 0.000 1.147 23 T CB -0.424 68.500 68.868 0.093 0.000 0.847 23 T HN 0.049 8.298 8.240 0.015 0.000 0.478 24 R N 1.253 121.771 120.500 0.031 0.000 2.070 24 R HA -0.370 3.958 4.340 -0.020 0.000 0.232 24 R C 1.809 178.182 176.300 0.122 0.000 1.138 24 R CA 3.230 59.318 56.100 -0.019 0.000 0.936 24 R CB -0.387 29.766 30.300 -0.246 0.000 0.839 24 R HN -0.155 8.068 8.270 -0.021 0.035 0.429 25 A N -0.440 122.405 122.820 0.042 0.000 1.882 25 A HA -0.481 3.829 4.320 -0.017 0.000 0.220 25 A C 1.995 179.652 177.584 0.123 0.000 1.253 25 A CA 3.319 55.377 52.037 0.036 0.000 0.664 25 A CB -1.001 17.999 19.000 -0.001 0.000 0.838 25 A HN -0.243 7.902 8.150 -0.008 0.000 0.460 26 K N -1.634 118.861 120.400 0.157 0.000 2.071 26 K HA -0.475 3.911 4.320 0.111 0.000 0.217 26 K C 2.073 178.900 176.600 0.378 0.000 1.054 26 K CA 3.125 59.538 56.287 0.209 0.000 0.937 26 K CB -0.458 32.148 32.500 0.177 0.000 0.719 26 K HN -0.563 7.757 8.250 0.118 0.000 0.454 27 F N -0.738 119.450 119.950 0.396 0.000 2.095 27 F HA -0.410 4.372 4.527 0.425 0.000 0.298 27 F C 1.507 177.527 175.800 0.366 0.000 1.104 27 F CA 3.466 61.671 58.000 0.342 0.000 1.232 27 F CB -0.072 39.003 39.000 0.125 0.000 0.987 27 F HN -0.403 8.204 8.300 0.644 0.080 0.475 28 E N -1.112 119.305 120.200 0.363 0.000 2.017 28 E HA -0.473 3.967 4.350 0.151 0.000 0.193 28 E C 2.277 178.904 176.600 0.046 0.000 0.997 28 E CA 2.877 59.280 56.400 0.004 0.000 0.804 28 E CB -0.267 29.155 29.700 -0.462 0.000 0.757 28 E HN -0.285 8.238 8.360 0.412 0.084 0.448 29 S N 0.218 115.905 115.700 -0.022 0.000 2.399 29 S HA -0.372 4.050 4.470 -0.080 0.000 0.235 29 S C 2.166 176.668 174.600 -0.164 0.000 1.063 29 S CA 3.546 61.705 58.200 -0.068 0.000 1.070 29 S CB -0.260 62.912 63.200 -0.046 0.000 0.904 29 S HN -0.006 8.198 8.310 -0.004 0.104 0.456 30 L N -0.712 120.399 121.223 -0.187 0.000 2.021 30 L HA -0.377 3.742 4.340 -0.367 0.000 0.215 30 L C 1.798 178.204 176.870 -0.774 0.000 1.074 30 L CA 3.133 57.700 54.840 -0.455 0.000 0.760 30 L CB -0.192 41.506 42.059 -0.602 0.000 0.889 30 L HN -0.751 7.422 8.230 -0.074 0.013 0.433 31 F N -5.341 114.472 119.950 -0.228 0.000 2.188 31 F HA -0.027 4.533 4.527 0.055 0.000 0.289 31 F C 2.333 178.051 175.800 -0.136 0.000 1.082 31 F CA 2.366 60.324 58.000 -0.069 0.000 1.282 31 F CB -0.442 38.602 39.000 0.072 0.000 1.060 31 F HN -0.279 8.022 8.300 0.157 0.093 0.493 32 R N 0.354 121.045 120.500 0.318 0.000 2.134 32 R HA -0.327 4.320 4.340 0.264 -0.148 0.248 32 R C 2.380 178.666 176.300 -0.023 0.000 1.143 32 R CA 2.976 59.183 56.100 0.178 0.000 0.957 32 R CB -0.816 29.534 30.300 0.084 0.000 0.867 32 R HN 0.129 8.639 8.270 0.556 0.094 0.441 33 T N -1.159 113.263 114.554 -0.219 0.000 2.680 33 T HA -0.321 3.962 4.350 -0.113 0.000 0.268 33 T C 1.401 176.032 174.700 -0.116 0.000 1.033 33 T CA 3.406 65.362 62.100 -0.240 0.000 1.152 33 T CB 0.032 68.668 68.868 -0.388 0.000 0.859 33 T HN 0.069 8.029 8.240 -0.262 0.123 0.452 34 Y N -2.285 118.081 120.300 0.110 0.000 2.117 34 Y HA -0.155 4.441 4.550 0.077 0.000 0.277 34 Y C 0.879 176.853 175.900 0.124 0.000 1.104 34 Y CA 1.267 59.437 58.100 0.115 0.000 1.089 34 Y CB -0.198 38.359 38.460 0.161 0.000 0.999 34 Y HN -0.337 7.405 8.280 -0.690 0.124 0.480 35 D N -2.413 118.184 120.400 0.329 0.000 2.198 35 D HA 0.152 4.900 4.640 0.180 0.000 0.247 35 D C -0.007 176.370 176.300 0.129 0.000 1.010 35 D CA -0.699 53.429 54.000 0.213 0.000 0.880 35 D CB 1.824 42.776 40.800 0.252 0.000 1.209 35 D HN -0.700 7.920 8.370 0.416 0.000 0.451 36 K N 0.086 120.541 120.400 0.092 0.000 2.308 36 K HA 0.003 4.368 4.320 0.076 0.000 0.197 36 K C 0.386 177.020 176.600 0.056 0.000 1.049 36 K CA 1.751 58.079 56.287 0.069 0.000 0.991 36 K CB 0.506 33.037 32.500 0.052 0.000 0.836 36 K HN 0.235 8.540 8.250 0.092 0.000 0.500 37 D N -1.741 118.685 120.400 0.043 0.000 2.328 37 D HA 0.015 4.668 4.640 0.021 0.000 0.226 37 D C -1.133 175.148 176.300 -0.032 0.000 1.066 37 D CA 0.085 54.095 54.000 0.018 0.000 0.861 37 D CB -0.205 40.608 40.800 0.022 0.000 0.912 37 D HN 0.032 8.436 8.370 0.056 0.000 0.521 38 T N -2.521 111.993 114.554 -0.068 0.000 2.834 38 T HA 0.066 4.372 4.350 -0.388 -0.189 0.298 38 T C -0.165 174.379 174.700 -0.261 0.000 0.966 38 T CA 0.186 62.096 62.100 -0.316 0.000 1.141 38 T CB 0.622 69.169 68.868 -0.535 0.000 0.905 38 T HN -0.781 7.362 8.240 -0.001 0.097 0.535 39 T N 2.931 117.247 114.554 -0.397 0.000 2.867 39 T HA 0.300 4.676 4.350 0.045 0.000 0.282 39 T C -1.309 173.107 174.700 -0.474 0.000 1.000 39 T CA -1.138 60.833 62.100 -0.215 0.000 1.042 39 T CB 2.170 70.953 68.868 -0.141 0.000 0.973 39 T HN 0.529 8.389 8.240 -0.465 0.101 0.465 40 F N 2.309 122.111 119.950 -0.247 0.000 2.482 40 F HA 0.473 4.879 4.527 -0.427 -0.135 0.331 40 F C -0.280 175.303 175.800 -0.363 0.000 1.115 40 F CA -1.301 56.488 58.000 -0.351 0.000 0.955 40 F CB 2.691 41.515 39.000 -0.293 0.000 1.136 40 F HN 0.276 8.763 8.300 0.312 0.000 0.452 41 Q N 3.904 123.478 119.800 -0.375 0.000 2.347 41 Q HA 0.351 4.493 4.340 -0.331 0.000 0.265 41 Q C -1.862 173.657 176.000 -0.802 0.000 1.024 41 Q CA -1.374 54.132 55.803 -0.495 0.000 0.731 41 Q CB 3.141 31.612 28.738 -0.446 0.000 1.245 41 Q HN 0.500 8.411 8.270 -0.439 0.095 0.472 42 Y N 3.735 123.726 120.300 -0.516 0.000 2.316 42 Y HA 0.079 4.560 4.550 -0.328 -0.129 0.331 42 Y C 0.356 175.987 175.900 -0.448 0.000 1.083 42 Y CA -0.069 57.785 58.100 -0.410 0.000 1.206 42 Y CB 1.064 39.343 38.460 -0.303 0.000 1.195 42 Y HN 0.339 8.539 8.280 -0.133 0.000 0.497 43 F N 4.725 124.860 119.950 0.309 0.000 2.311 43 F HA 0.213 4.888 4.527 0.248 0.000 0.371 43 F C -0.814 175.246 175.800 0.433 0.000 1.083 43 F CA -1.525 56.661 58.000 0.311 0.000 1.113 43 F CB 0.587 39.696 39.000 0.183 0.000 1.349 43 F HN 0.745 9.288 8.300 0.405 0.000 0.470 44 K N 5.214 125.888 120.400 0.456 0.000 2.485 44 K HA -0.256 4.153 4.320 0.149 0.000 0.277 44 K C 1.164 177.848 176.600 0.140 0.000 0.990 44 K CA 1.781 58.211 56.287 0.238 0.000 0.994 44 K CB 0.656 33.248 32.500 0.153 0.000 0.906 44 K HN 0.449 8.921 8.250 0.370 0.000 0.488 45 S N 3.483 119.120 115.700 -0.106 0.000 1.620 45 S HA -0.309 4.016 4.470 -0.242 0.000 0.239 45 S C -0.260 174.187 174.600 -0.255 0.000 0.823 45 S CA 2.226 60.290 58.200 -0.227 0.000 1.359 45 S CB -0.855 62.164 63.200 -0.301 0.000 1.678 45 S HN 0.554 8.718 8.310 -0.243 0.000 0.521 46 F N 0.015 119.980 119.950 0.026 0.000 2.802 46 F HA -0.087 4.440 4.527 0.001 0.000 0.300 46 F C -0.630 175.215 175.800 0.075 0.000 1.168 46 F CA 0.607 58.633 58.000 0.043 0.000 1.433 46 F CB 0.542 39.578 39.000 0.059 0.000 1.115 46 F HN -0.500 7.860 8.300 0.300 0.120 0.582 47 K N -4.097 116.404 120.400 0.169 0.000 3.078 47 K HA -0.462 3.873 4.320 0.024 0.000 0.261 47 K C -1.174 175.693 176.600 0.445 0.000 0.947 47 K CA 1.082 57.488 56.287 0.198 0.000 0.702 47 K CB -2.782 29.745 32.500 0.046 0.000 1.318 47 K HN -0.229 7.963 8.250 0.033 0.079 0.473 48 R N -4.178 116.642 120.500 0.532 0.000 2.807 48 R HA 0.476 5.002 4.340 0.310 0.000 0.276 48 R C -2.225 174.309 176.300 0.391 0.000 0.979 48 R CA -1.314 55.025 56.100 0.397 0.000 0.928 48 R CB 4.845 35.304 30.300 0.264 0.000 1.191 48 R HN -0.832 7.818 8.270 0.644 0.007 0.471 49 V N 0.760 120.780 119.914 0.177 0.000 2.498 49 V HA 0.520 4.729 4.120 -0.186 -0.201 0.283 49 V C -1.664 174.396 176.094 -0.056 0.000 1.015 49 V CA -1.913 60.324 62.300 -0.106 0.000 0.867 49 V CB 1.278 32.836 31.823 -0.441 0.000 1.025 49 V HN 0.129 8.425 8.190 0.176 0.000 0.441 50 R N 8.162 128.675 120.500 0.021 0.000 2.242 50 R HA 0.270 4.756 4.340 -0.019 -0.158 0.334 50 R C -1.237 174.898 176.300 -0.275 0.000 1.071 50 R CA -0.572 55.517 56.100 -0.017 0.000 0.922 50 R CB 0.689 31.105 30.300 0.194 0.000 1.023 50 R HN 0.530 8.860 8.270 0.100 0.000 0.458 51 I N 8.833 129.172 120.570 -0.384 0.000 2.359 51 I HA 0.527 4.379 4.170 -0.904 -0.224 0.284 51 I C -1.080 174.693 176.117 -0.572 0.000 1.018 51 I CA -0.936 59.911 61.300 -0.755 0.000 1.173 51 I CB 0.700 38.005 38.000 -1.158 0.000 1.326 51 I HN 0.951 8.898 8.210 -0.258 0.108 0.462 52 N N 6.775 125.145 118.700 -0.550 0.000 2.479 52 N HA 0.290 5.108 4.740 -0.061 -0.115 0.285 52 N C -0.836 174.410 175.510 -0.440 0.000 1.075 52 N CA -0.323 52.555 53.050 -0.287 0.000 0.967 52 N CB 1.806 40.188 38.487 -0.175 0.000 1.137 52 N HN 0.246 8.275 8.380 -0.584 0.000 0.472 53 F N 1.926 121.783 119.950 -0.154 0.000 2.572 53 F HA 0.295 4.762 4.527 -0.100 0.000 0.342 53 F C -0.393 175.375 175.800 -0.054 0.000 1.064 53 F CA -1.648 56.294 58.000 -0.096 0.000 1.008 53 F CB 2.346 41.305 39.000 -0.069 0.000 1.303 53 F HN 0.722 9.117 8.300 0.335 0.106 0.492 54 S N 0.319 116.126 115.700 0.178 0.000 2.503 54 S HA -0.084 4.424 4.470 0.064 0.000 0.217 54 S C -0.305 174.348 174.600 0.088 0.000 0.999 54 S CA 1.118 59.375 58.200 0.095 0.000 0.914 54 S CB 1.093 64.337 63.200 0.073 0.000 0.782 54 S HN 0.159 8.768 8.310 0.235 -0.158 0.520 55 N N -0.134 118.633 118.700 0.111 0.000 2.331 55 N HA 0.422 5.188 4.740 0.043 0.000 0.280 55 N C -2.523 172.997 175.510 0.017 0.000 1.155 55 N CA -2.026 51.057 53.050 0.055 0.000 0.822 55 N CB -0.510 38.003 38.487 0.042 0.000 1.619 55 N HN -0.906 7.542 8.380 0.181 0.040 0.476 56 P HA 0.026 4.432 4.420 -0.023 0.000 0.239 56 P C -0.102 177.167 177.300 -0.052 0.000 1.184 56 P CA 1.099 64.189 63.100 -0.017 0.000 0.760 56 P CB 0.371 32.077 31.700 0.010 0.000 0.884 57 L N -1.301 119.886 121.223 -0.061 0.000 2.056 57 L HA -0.069 4.231 4.340 -0.066 0.000 0.202 57 L C 2.146 178.925 176.870 -0.153 0.000 1.086 57 L CA 2.881 57.675 54.840 -0.077 0.000 0.758 57 L CB -0.261 41.772 42.059 -0.043 0.000 0.912 57 L HN -0.641 7.558 8.230 -0.036 0.009 0.446 58 S N -0.222 115.387 115.700 -0.151 0.000 2.368 58 S HA -0.516 3.828 4.470 -0.210 0.000 0.226 58 S C 1.780 176.048 174.600 -0.554 0.000 1.044 58 S CA 3.617 61.682 58.200 -0.223 0.000 1.062 58 S CB -0.220 63.012 63.200 0.055 0.000 0.931 58 S HN -0.485 8.025 8.310 -0.070 -0.242 0.440 59 A N -0.718 121.528 122.820 -0.956 0.000 1.985 59 A HA -0.438 2.433 4.320 -2.415 0.000 0.223 59 A C 1.340 178.557 177.584 -0.611 0.000 1.189 59 A CA 2.758 54.007 52.037 -1.312 0.000 0.658 59 A CB -0.676 17.774 19.000 -0.917 0.000 0.820 59 A HN -0.529 7.174 8.150 -0.744 0.000 0.464 60 A N -2.492 120.156 122.820 -0.288 0.000 1.832 60 A HA -0.255 4.111 4.320 0.078 0.000 0.214 60 A C 2.321 179.795 177.584 -0.184 0.000 1.200 60 A CA 2.698 54.680 52.037 -0.092 0.000 0.610 60 A CB -0.475 18.501 19.000 -0.040 0.000 0.842 60 A HN -0.089 7.760 8.150 -0.274 0.137 0.444 61 D N -0.108 120.135 120.400 -0.261 0.000 2.158 61 D HA -0.373 4.131 4.640 -0.228 0.000 0.197 61 D C 1.985 178.032 176.300 -0.421 0.000 0.995 61 D CA 4.018 57.821 54.000 -0.330 0.000 0.846 61 D CB -0.100 40.451 40.800 -0.415 0.000 0.941 61 D HN -0.612 7.605 8.370 -0.256 0.000 0.456 62 A N -2.254 120.292 122.820 -0.457 0.000 2.024 62 A HA -0.286 3.832 4.320 -0.337 0.000 0.220 62 A C 0.349 177.862 177.584 -0.118 0.000 1.164 62 A CA 2.600 54.495 52.037 -0.238 0.000 0.643 62 A CB -0.286 18.783 19.000 0.115 0.000 0.806 62 A HN 0.207 8.057 8.150 -0.469 0.018 0.451 63 R N -2.480 117.934 120.500 -0.143 0.000 2.055 63 R HA -0.202 4.083 4.340 -0.091 0.000 0.226 63 R C 2.682 178.949 176.300 -0.054 0.000 1.135 63 R CA 2.650 58.687 56.100 -0.105 0.000 0.959 63 R CB 0.419 30.656 30.300 -0.106 0.000 0.854 63 R HN -0.305 7.682 8.270 -0.190 0.168 0.431 64 L N -1.306 119.879 121.223 -0.064 0.000 2.079 64 L HA -0.162 4.184 4.340 0.010 0.000 0.210 64 L C 1.566 178.424 176.870 -0.020 0.000 1.081 64 L CA 3.053 57.876 54.840 -0.029 0.000 0.752 64 L CB -0.377 41.651 42.059 -0.050 0.000 0.896 64 L HN -0.582 7.592 8.230 -0.094 0.000 0.433 65 R N -4.186 116.278 120.500 -0.061 0.000 2.307 65 R HA -0.132 4.208 4.340 -0.001 0.000 0.199 65 R C -0.008 176.294 176.300 0.004 0.000 1.000 65 R CA 1.615 57.703 56.100 -0.020 0.000 1.023 65 R CB 0.673 30.966 30.300 -0.011 0.000 0.908 65 R HN 0.057 8.244 8.270 -0.122 0.009 0.473 66 L N -6.133 115.092 121.223 0.002 0.000 2.833 66 L HA 0.335 4.698 4.340 0.040 0.000 0.241 66 L C -0.488 176.479 176.870 0.162 0.000 1.584 66 L CA -1.988 52.872 54.840 0.033 0.000 1.637 66 L CB 1.791 43.804 42.059 -0.076 0.000 1.875 66 L HN -0.503 7.502 8.230 -0.006 0.222 0.540 67 H N -2.315 116.777 119.070 0.037 0.000 1.455 67 H HA -0.242 4.346 4.556 0.054 0.000 0.090 67 H C 0.687 176.053 175.328 0.063 0.000 1.063 67 H CA 0.785 56.858 56.048 0.042 0.000 1.900 67 H CB -0.634 29.131 29.762 0.005 0.000 2.256 67 H HN 0.014 8.407 8.280 0.189 0.000 0.961 68 K N 0.372 120.642 120.400 -0.217 0.000 2.207 68 K HA -0.355 3.955 4.320 -0.159 -0.086 0.208 68 K C 0.351 176.957 176.600 0.010 0.000 1.046 68 K CA 2.679 58.869 56.287 -0.163 0.000 0.929 68 K CB -0.168 32.204 32.500 -0.214 0.000 0.720 68 K HN 0.182 8.007 8.250 -0.709 0.000 0.463 69 T N -1.233 113.356 114.554 0.059 0.000 2.723 69 T HA -0.312 4.075 4.350 0.061 0.000 0.260 69 T C -0.131 174.646 174.700 0.128 0.000 1.019 69 T CA 0.619 62.771 62.100 0.087 0.000 1.155 69 T CB 0.529 69.458 68.868 0.102 0.000 1.024 69 T HN -0.601 7.639 8.240 0.070 0.042 0.491 70 E N 6.153 126.413 120.200 0.101 0.000 2.037 70 E HA -0.239 4.191 4.350 0.134 0.000 0.253 70 E C -0.228 176.463 176.600 0.152 0.000 1.265 70 E CA 0.365 56.833 56.400 0.114 0.000 0.972 70 E CB -0.528 29.209 29.700 0.062 0.000 1.054 70 E HN 0.345 8.748 8.360 0.070 0.000 0.432 71 F N 7.495 127.494 119.950 0.082 0.000 2.468 71 F HA -0.050 4.523 4.527 0.078 0.000 0.356 71 F C -0.699 175.158 175.800 0.095 0.000 1.167 71 F CA 0.148 58.208 58.000 0.101 0.000 1.135 71 F CB 0.168 39.266 39.000 0.164 0.000 1.197 71 F HN 0.043 8.560 8.300 0.363 0.000 0.569 72 L N 6.356 127.313 121.223 -0.443 0.000 4.429 72 L HA -0.375 3.780 4.340 -0.308 0.000 0.422 72 L C -0.319 176.470 176.870 -0.136 0.000 1.149 72 L CA 0.815 55.421 54.840 -0.390 0.000 0.972 72 L CB -1.726 39.946 42.059 -0.644 0.000 2.059 72 L HN 0.713 8.750 8.230 -0.321 0.000 0.870 73 G N -4.464 104.311 108.800 -0.042 0.000 2.278 73 G HA2 -0.370 3.597 3.960 0.012 0.000 0.210 73 G HA3 -0.370 3.591 3.960 0.002 0.000 0.210 73 G C -0.845 174.095 174.900 0.066 0.000 1.000 73 G CA -0.277 44.831 45.100 0.012 0.000 0.635 73 G HN -0.453 7.664 8.290 -0.030 0.154 0.495 74 K N 2.588 123.061 120.400 0.122 0.000 2.240 74 K HA 0.176 4.573 4.320 0.127 0.000 0.271 74 K C -1.110 175.623 176.600 0.221 0.000 1.018 74 K CA -1.647 54.745 56.287 0.174 0.000 0.874 74 K CB 0.807 33.439 32.500 0.221 0.000 1.098 74 K HN -0.298 7.855 8.250 0.117 0.167 0.458 75 E N 6.754 127.048 120.200 0.156 0.000 2.417 75 E HA -0.241 4.451 4.350 0.150 -0.252 0.261 75 E C -0.961 175.741 176.600 0.171 0.000 1.000 75 E CA 0.800 57.285 56.400 0.141 0.000 0.919 75 E CB 0.522 30.269 29.700 0.078 0.000 0.955 75 E HN 0.390 8.823 8.360 0.122 0.000 0.455 76 M N 7.364 127.080 119.600 0.193 0.000 2.654 76 M HA 0.357 4.963 4.480 0.210 0.000 0.310 76 M C -2.118 174.300 176.300 0.197 0.000 1.211 76 M CA -0.351 55.075 55.300 0.210 0.000 0.947 76 M CB 3.981 36.715 32.600 0.223 0.000 1.647 76 M HN -0.561 7.846 8.290 0.195 0.000 0.481 77 K N 0.828 121.387 120.400 0.266 0.000 2.295 77 K HA 0.339 4.878 4.320 0.365 0.000 0.239 77 K C -1.471 175.366 176.600 0.395 0.000 0.991 77 K CA -1.574 54.923 56.287 0.350 0.000 0.845 77 K CB 3.690 36.385 32.500 0.326 0.000 1.197 77 K HN 0.360 8.774 8.250 0.274 0.000 0.441 78 L N -1.035 120.341 121.223 0.256 0.000 2.543 78 L HA 0.309 4.951 4.340 0.209 -0.177 0.265 78 L C -1.421 175.289 176.870 -0.266 0.000 0.945 78 L CA -0.342 54.506 54.840 0.014 0.000 0.869 78 L CB 3.243 45.258 42.059 -0.073 0.000 1.294 78 L HN 0.123 8.545 8.230 0.320 0.000 0.405 79 Y N 0.898 121.206 120.300 0.014 0.000 2.429 79 Y HA 0.244 4.829 4.550 0.059 0.000 0.342 79 Y C -0.773 175.133 175.900 0.010 0.000 1.004 79 Y CA -1.754 56.371 58.100 0.042 0.000 1.075 79 Y CB 3.481 41.984 38.460 0.073 0.000 1.214 79 Y HN 0.707 9.059 8.280 0.316 0.118 0.455 80 F N 4.220 124.226 119.950 0.093 0.000 2.468 80 F HA 0.019 4.554 4.527 0.013 0.000 0.356 80 F C 0.226 176.056 175.800 0.050 0.000 1.167 80 F CA 0.040 58.060 58.000 0.034 0.000 1.135 80 F CB 0.307 39.301 39.000 -0.011 0.000 1.197 80 F HN 0.431 8.970 8.300 0.398 0.000 0.569 81 A N 6.762 129.636 122.820 0.091 0.000 2.550 81 A HA -0.252 4.103 4.320 0.060 0.000 0.263 81 A C -0.483 177.162 177.584 0.103 0.000 1.065 81 A CA 0.682 52.761 52.037 0.069 0.000 0.786 81 A CB 0.170 19.175 19.000 0.008 0.000 0.985 81 A HN 0.272 8.392 8.150 -0.050 0.000 0.518 82 Q N 4.703 124.551 119.800 0.080 0.000 2.276 82 Q HA -0.147 4.244 4.340 0.085 0.000 0.267 82 Q C 0.657 176.674 176.000 0.029 0.000 1.135 82 Q CA 0.569 56.409 55.803 0.062 0.000 0.910 82 Q CB -0.421 28.342 28.738 0.043 0.000 1.271 82 Q HN 0.173 8.482 8.270 0.065 0.000 0.417 83 T N 1.329 115.899 114.554 0.027 0.000 0.541 83 T HA -0.324 4.018 4.350 -0.013 0.000 0.774 83 T C -1.433 173.240 174.700 -0.046 0.000 0.992 83 T CA 0.786 62.879 62.100 -0.012 0.000 4.077 83 T CB -0.371 68.489 68.868 -0.013 0.000 2.303 83 T HN -0.130 8.139 8.240 0.049 0.000 0.398 84 L N -1.963 119.185 121.223 -0.125 0.000 2.276 84 L HA 0.085 4.362 4.340 -0.105 0.000 0.194 84 L C 0.727 177.525 176.870 -0.120 0.000 1.099 84 L CA 1.560 56.290 54.840 -0.183 0.000 0.800 84 L CB 0.804 42.649 42.059 -0.358 0.000 0.994 84 L HN -0.090 8.046 8.230 -0.156 0.000 0.475 85 H N -3.961 115.100 119.070 -0.014 0.000 2.977 85 H HA 0.211 4.749 4.556 -0.030 0.000 0.350 85 H C -0.974 174.340 175.328 -0.024 0.000 1.238 85 H CA -1.575 54.458 56.048 -0.025 0.000 1.124 85 H CB 1.135 30.879 29.762 -0.030 0.000 1.866 85 H HN -0.674 7.342 8.280 -0.441 0.000 0.550 86 I N 0.630 121.301 120.570 0.168 0.000 2.989 86 I HA -0.138 4.074 4.170 0.070 0.000 0.311 86 I C -0.281 175.900 176.117 0.106 0.000 1.221 86 I CA 1.097 62.443 61.300 0.078 0.000 1.449 86 I CB 0.600 38.595 38.000 -0.009 0.000 1.325 86 I HN 0.071 8.354 8.210 0.123 0.000 0.557 87 G N 5.762 114.618 108.800 0.093 0.000 3.345 87 G HA2 -0.093 3.935 3.960 0.113 0.000 0.202 87 G HA3 -0.093 3.926 3.960 0.098 0.000 0.202 87 G C -0.595 174.365 174.900 0.099 0.000 1.740 87 G CA -0.155 45.003 45.100 0.097 0.000 0.806 87 G HN 0.010 8.346 8.290 0.077 0.000 0.718 88 S N -1.649 114.117 115.700 0.110 0.000 3.339 88 S HA -0.205 4.321 4.470 0.092 0.000 0.856 88 S C -0.946 173.780 174.600 0.210 0.000 1.139 88 S CA 0.519 58.805 58.200 0.144 0.000 1.044 88 S CB 0.540 63.849 63.200 0.182 0.000 0.721 88 S HN -0.194 8.167 8.310 0.086 0.000 0.267 89 S N 2.699 118.472 115.700 0.121 0.000 2.510 89 S HA 0.077 4.617 4.470 0.117 0.000 0.279 89 S C -0.634 174.016 174.600 0.085 0.000 1.284 89 S CA 0.579 58.838 58.200 0.099 0.000 1.059 89 S CB 0.551 63.770 63.200 0.031 0.000 0.901 89 S HN 0.129 8.481 8.310 0.070 0.000 0.491 90 H N 5.240 124.308 119.070 -0.002 0.000 2.927 90 H HA 0.211 4.764 4.556 -0.005 0.000 0.316 90 H C -0.682 174.642 175.328 -0.006 0.000 1.403 90 H CA -0.771 55.274 56.048 -0.006 0.000 1.288 90 H CB 2.011 31.766 29.762 -0.012 0.000 1.944 90 H HN 0.074 8.473 8.280 0.197 0.000 0.629 91 L N 1.718 123.014 121.223 0.122 0.000 2.771 91 L HA -0.227 4.131 4.340 0.029 0.000 0.278 91 L C -0.495 176.407 176.870 0.053 0.000 1.175 91 L CA 0.054 54.930 54.840 0.060 0.000 0.973 91 L CB 0.118 42.210 42.059 0.055 0.000 1.286 91 L HN -0.071 8.259 8.230 0.167 0.000 0.481 92 A N 5.940 128.780 122.820 0.033 0.000 2.561 92 A HA -0.048 4.291 4.320 0.031 0.000 0.234 92 A C -1.348 176.249 177.584 0.021 0.000 1.055 92 A CA -1.089 50.963 52.037 0.026 0.000 0.756 92 A CB -0.217 18.793 19.000 0.017 0.000 0.986 92 A HN 0.129 8.294 8.150 0.024 0.000 0.505 93 P HA 0.195 4.621 4.420 0.010 0.000 0.272 93 P C -1.997 175.309 177.300 0.009 0.000 1.240 93 P CA -1.387 61.719 63.100 0.011 0.000 0.791 93 P CB -0.322 31.384 31.700 0.009 0.000 0.978 94 P HA 0.037 4.461 4.420 0.005 0.000 0.272 94 P C -1.078 176.225 177.300 0.005 0.000 1.240 94 P CA -0.756 62.347 63.100 0.005 0.000 0.791 94 P CB 0.736 32.439 31.700 0.004 0.000 0.978 95 N N -0.402 118.300 118.700 0.004 0.000 2.167 95 N HA -0.207 4.536 4.740 0.005 0.000 0.258 95 N C -1.239 174.273 175.510 0.004 0.000 1.241 95 N CA -0.099 52.954 53.050 0.004 0.000 0.829 95 N CB -0.891 37.599 38.487 0.004 0.000 1.072 95 N HN -0.043 8.340 8.380 0.004 0.000 0.466 96 P HA 0.087 4.510 4.420 0.005 0.000 0.288 96 P C -1.708 175.594 177.300 0.004 0.000 1.291 96 P CA -0.019 63.084 63.100 0.005 0.000 0.766 96 P CB 0.890 32.593 31.700 0.005 0.000 1.242 97 D N -3.297 117.106 120.400 0.004 0.000 2.596 97 D HA -0.009 4.633 4.640 0.004 0.000 0.234 97 D C -0.925 175.377 176.300 0.004 0.000 1.181 97 D CA -1.240 52.763 54.000 0.004 0.000 0.856 97 D CB 1.001 41.803 40.800 0.004 0.000 1.498 97 D HN -0.226 8.147 8.370 0.005 0.000 0.446 98 K N 0.271 120.673 120.400 0.004 0.000 2.550 98 K HA -0.056 4.266 4.320 0.004 0.000 0.280 98 K C -0.285 176.318 176.600 0.004 0.000 0.987 98 K CA 1.062 57.351 56.287 0.004 0.000 1.048 98 K CB 0.103 32.605 32.500 0.003 0.000 0.879 98 K HN 0.213 8.465 8.250 0.003 0.000 0.491 99 S N 1.064 116.767 115.700 0.004 0.000 2.611 99 S HA 0.178 4.651 4.470 0.005 0.000 0.270 99 S C -1.496 173.106 174.600 0.005 0.000 1.131 99 S CA -0.873 57.330 58.200 0.005 0.000 0.826 99 S CB 2.578 65.781 63.200 0.005 0.000 1.095 99 S HN 0.261 8.573 8.310 0.004 0.000 0.461 100 G N 1.606 110.409 108.800 0.005 0.000 3.405 100 G HA2 0.118 4.081 3.960 0.004 0.000 0.318 100 G HA3 0.118 4.081 3.960 0.004 0.000 0.318 100 G C -2.427 172.476 174.900 0.005 0.000 1.597 100 G CA -0.553 44.549 45.100 0.005 0.000 1.022 100 G HN 0.021 8.314 8.290 0.005 0.000 0.506 101 P HA 0.252 4.675 4.420 0.006 0.000 0.271 101 P C -0.889 176.414 177.300 0.005 0.000 1.216 101 P CA -0.429 62.674 63.100 0.006 0.000 0.776 101 P CB 1.079 32.783 31.700 0.006 0.000 0.881 102 S N 0.663 116.366 115.700 0.006 0.000 2.719 102 S HA 0.209 4.682 4.470 0.005 0.000 0.285 102 S C -0.064 174.539 174.600 0.005 0.000 1.137 102 S CA -0.503 57.700 58.200 0.005 0.000 1.012 102 S CB 1.408 64.612 63.200 0.006 0.000 1.134 102 S HN 0.022 8.336 8.310 0.006 0.000 0.544 103 S N -0.247 115.457 115.700 0.005 0.000 2.645 103 S HA 0.168 4.641 4.470 0.005 0.000 0.266 103 S C -0.432 174.171 174.600 0.005 0.000 1.258 103 S CA -0.349 57.854 58.200 0.005 0.000 0.990 103 S CB 1.014 64.217 63.200 0.004 0.000 0.967 103 S HN -0.210 8.103 8.310 0.005 0.000 0.556 104 G N 0.000 108.803 108.800 0.005 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 104 G CA 0.000 45.103 45.100 0.005 0.000 0.502 104 G HN 0.000 8.293 8.290 0.005 0.000 0.925