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 1s7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAENGDNEKM AALEAKICHQ IEYYFGDFNL PRDKFLKEQI KLDEGWVPLE DATA SEQUENCE IMIKFNRLNR LTTDFNVIVE ALSKSKAELM EISEDKTKIR RSPSKPLPEV DATA SEQUENCE TDE 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 2.544 125.365 122.820 0.001 0.000 2.687 2 A HA 0.076 4.397 4.320 0.001 0.000 0.123 2 A C -0.507 177.077 177.584 0.001 0.000 1.438 2 A CA 0.251 52.288 52.037 0.001 0.000 2.199 2 A CB 0.417 19.418 19.000 0.001 0.000 2.204 2 A HN 0.237 8.387 8.150 0.001 0.000 0.985 3 E N 0.348 120.548 120.200 0.001 0.000 2.230 3 E HA -0.287 4.063 4.350 0.001 0.000 0.206 3 E C -0.839 175.761 176.600 0.001 0.000 1.309 3 E CA -0.227 56.173 56.400 0.001 0.000 0.697 3 E CB -0.504 29.196 29.700 0.001 0.000 1.146 3 E HN 0.373 8.733 8.360 0.001 0.000 0.363 4 N N -1.403 117.297 118.700 0.001 0.000 2.063 4 N HA -0.120 4.620 4.740 0.000 0.000 0.192 4 N C 0.834 176.345 175.510 0.001 0.000 1.071 4 N CA 1.237 54.287 53.050 0.001 0.000 0.858 4 N CB 0.366 38.853 38.487 0.001 0.000 1.050 4 N HN -0.030 8.351 8.380 0.001 0.000 0.434 5 G N -2.494 106.306 108.800 0.001 0.000 3.085 5 G HA2 0.172 4.132 3.960 0.001 0.000 0.264 5 G HA3 0.172 4.132 3.960 0.001 0.000 0.264 5 G C -1.395 173.506 174.900 0.001 0.000 1.206 5 G CA -0.128 44.972 45.100 0.001 0.000 0.809 5 G HN -0.431 7.859 8.290 0.001 0.000 0.592 6 D N -1.007 119.394 120.400 0.001 0.000 2.440 6 D HA 0.111 4.752 4.640 0.002 0.000 0.216 6 D C -0.204 176.097 176.300 0.002 0.000 1.150 6 D CA -0.259 53.742 54.000 0.002 0.000 0.832 6 D CB 0.651 41.451 40.800 0.001 0.000 0.992 6 D HN 0.091 8.462 8.370 0.001 0.000 0.502 7 N N -1.995 116.706 118.700 0.002 0.000 2.778 7 N HA -0.353 4.389 4.740 0.003 0.000 0.249 7 N C 0.464 175.976 175.510 0.003 0.000 1.069 7 N CA 0.399 53.451 53.050 0.003 0.000 0.831 7 N CB -0.045 38.445 38.487 0.004 0.000 1.142 7 N HN -0.169 8.151 8.380 0.002 0.062 0.573 8 E N -1.148 119.053 120.200 0.002 0.000 2.153 8 E HA -0.347 4.005 4.350 0.002 0.000 0.194 8 E C 1.100 177.701 176.600 0.001 0.000 0.988 8 E CA 2.467 58.867 56.400 0.001 0.000 0.811 8 E CB 0.040 29.740 29.700 0.000 0.000 0.746 8 E HN 0.311 8.605 8.360 0.002 0.067 0.466 9 K N -1.235 119.165 120.400 0.001 0.000 2.113 9 K HA -0.308 4.011 4.320 -0.002 0.000 0.208 9 K C 2.069 178.670 176.600 0.002 0.000 1.047 9 K CA 2.776 59.063 56.287 -0.000 0.000 0.928 9 K CB -0.508 31.992 32.500 0.000 0.000 0.716 9 K HN 0.149 8.384 8.250 0.001 0.015 0.446 10 M N -1.774 117.828 119.600 0.004 0.000 2.149 10 M HA -0.421 4.064 4.480 0.009 0.000 0.261 10 M C 1.520 177.825 176.300 0.008 0.000 1.064 10 M CA 3.770 59.075 55.300 0.008 0.000 1.102 10 M CB -0.484 32.122 32.600 0.009 0.000 1.369 10 M HN -0.556 7.726 8.290 0.004 0.011 0.408 11 A N -0.993 121.830 122.820 0.005 0.000 1.883 11 A HA -0.333 3.992 4.320 0.008 0.000 0.217 11 A C 1.675 179.259 177.584 -0.000 0.000 1.186 11 A CA 3.147 55.187 52.037 0.004 0.000 0.624 11 A CB -1.180 17.822 19.000 0.002 0.000 0.822 11 A HN -0.273 7.763 8.150 0.004 0.117 0.444 12 A N -2.534 120.283 122.820 -0.005 0.000 1.968 12 A HA -0.285 4.022 4.320 -0.021 0.000 0.217 12 A C 1.611 179.190 177.584 -0.009 0.000 1.169 12 A CA 2.581 54.611 52.037 -0.013 0.000 0.638 12 A CB -0.334 18.658 19.000 -0.013 0.000 0.812 12 A HN -0.720 7.428 8.150 -0.003 0.000 0.446 13 L N -1.113 120.110 121.223 0.001 0.000 2.141 13 L HA -0.321 4.024 4.340 0.009 0.000 0.209 13 L C 1.342 178.225 176.870 0.021 0.000 1.094 13 L CA 3.083 57.929 54.840 0.010 0.000 0.763 13 L CB -0.043 42.023 42.059 0.011 0.000 0.908 13 L HN 0.143 8.276 8.230 0.002 0.098 0.437 14 E N -0.170 120.043 120.200 0.021 0.000 2.051 14 E HA -0.484 3.891 4.350 0.043 0.000 0.192 14 E C 2.029 178.653 176.600 0.040 0.000 0.991 14 E CA 3.350 59.771 56.400 0.034 0.000 0.799 14 E CB -0.023 29.693 29.700 0.028 0.000 0.748 14 E HN 0.237 8.403 8.360 0.014 0.203 0.449 15 A N -1.463 121.367 122.820 0.016 0.000 1.930 15 A HA -0.303 4.036 4.320 0.032 0.000 0.217 15 A C 1.971 179.563 177.584 0.012 0.000 1.175 15 A CA 3.180 55.218 52.037 0.001 0.000 0.627 15 A CB -0.695 18.269 19.000 -0.060 0.000 0.815 15 A HN -0.636 7.516 8.150 0.003 0.000 0.443 16 K N -0.992 119.412 120.400 0.007 0.000 2.063 16 K HA -0.276 4.064 4.320 0.033 0.000 0.208 16 K C 2.458 179.129 176.600 0.117 0.000 1.048 16 K CA 2.896 59.211 56.287 0.046 0.000 0.928 16 K CB -0.453 32.063 32.500 0.027 0.000 0.713 16 K HN -0.731 7.516 8.250 -0.004 0.000 0.442 17 I N -0.539 120.094 120.570 0.105 0.000 2.179 17 I HA -0.554 3.700 4.170 0.140 0.000 0.242 17 I C 1.428 177.658 176.117 0.189 0.000 1.088 17 I CA 4.462 65.844 61.300 0.137 0.000 1.357 17 I CB -0.143 37.921 38.000 0.108 0.000 1.051 17 I HN -0.333 7.917 8.210 0.076 0.005 0.409 18 C N -1.031 118.377 119.300 0.179 0.000 2.425 18 C HA -0.400 4.185 4.460 0.209 0.000 0.277 18 C C 2.288 177.440 174.990 0.269 0.000 1.280 18 C CA 4.429 63.573 59.018 0.211 0.000 1.744 18 C CB -1.691 26.154 27.740 0.176 0.000 1.989 18 C HN -0.629 7.686 8.230 0.142 0.000 0.491 19 H N 0.855 119.989 119.070 0.107 0.000 2.387 19 H HA -0.324 4.289 4.556 0.095 0.000 0.299 19 H C 2.247 177.636 175.328 0.102 0.000 1.090 19 H CA 4.192 60.296 56.048 0.094 0.000 1.332 19 H CB -0.204 29.596 29.762 0.063 0.000 1.386 19 H HN 0.108 8.581 8.280 0.322 0.000 0.516 20 Q N -1.451 118.478 119.800 0.216 0.000 2.050 20 Q HA -0.331 3.988 4.340 -0.036 0.000 0.202 20 Q C 2.257 178.391 176.000 0.224 0.000 0.980 20 Q CA 2.999 58.879 55.803 0.129 0.000 0.840 20 Q CB -0.652 28.223 28.738 0.229 0.000 0.898 20 Q HN -0.399 8.012 8.270 0.249 0.009 0.424 21 I N -0.906 119.964 120.570 0.500 0.000 2.264 21 I HA -0.452 4.455 4.170 1.227 0.000 0.248 21 I C 1.898 178.339 176.117 0.540 0.000 1.111 21 I CA 2.818 64.561 61.300 0.739 0.000 1.382 21 I CB -1.084 37.215 38.000 0.498 0.000 1.060 21 I HN -0.506 7.940 8.210 0.393 0.000 0.418 22 E N -0.086 120.276 120.200 0.270 0.000 2.153 22 E HA -0.378 4.106 4.350 0.223 0.000 0.194 22 E C 2.512 179.146 176.600 0.057 0.000 0.988 22 E CA 3.427 59.917 56.400 0.151 0.000 0.811 22 E CB -0.187 29.512 29.700 -0.003 0.000 0.746 22 E HN -0.140 8.259 8.360 0.235 0.103 0.466 23 Y N 0.117 120.262 120.300 -0.258 0.000 2.165 23 Y HA -0.410 4.064 4.550 -0.127 0.000 0.286 23 Y C 0.827 176.510 175.900 -0.362 0.000 1.155 23 Y CA 4.101 61.986 58.100 -0.358 0.000 1.164 23 Y CB -0.513 37.569 38.460 -0.631 0.000 0.978 23 Y HN -0.402 7.723 8.280 -0.037 0.133 0.513 24 Y N -5.985 114.458 120.300 0.237 0.000 2.286 24 Y HA -0.348 4.283 4.550 -0.162 -0.178 0.293 24 Y C 1.342 177.041 175.900 -0.336 0.000 1.124 24 Y CA 1.995 60.046 58.100 -0.081 0.000 1.178 24 Y CB -0.417 38.023 38.460 -0.033 0.000 1.010 24 Y HN -0.949 6.916 8.280 -0.691 0.000 0.536 25 F N -4.451 115.631 119.950 0.219 0.000 2.656 25 F HA 0.198 4.761 4.527 0.059 0.000 0.291 25 F C 2.121 177.943 175.800 0.035 0.000 1.122 25 F CA 0.492 58.553 58.000 0.101 0.000 1.427 25 F CB 0.799 39.884 39.000 0.141 0.000 1.125 25 F HN 0.148 8.688 8.300 0.399 0.000 0.583 26 G N 0.041 108.948 108.800 0.179 0.000 3.250 26 G HA2 -0.321 3.701 3.960 0.104 0.000 0.216 26 G HA3 -0.321 3.744 3.960 0.045 -0.078 0.216 26 G C -0.415 174.530 174.900 0.076 0.000 1.091 26 G CA 1.216 46.371 45.100 0.093 0.000 1.654 26 G HN 0.591 8.838 8.290 0.167 0.143 0.551 27 D N -3.365 117.086 120.400 0.086 0.000 2.673 27 D HA -0.469 4.203 4.640 0.052 0.000 0.186 27 D C -0.396 175.951 176.300 0.078 0.000 1.079 27 D CA 2.807 56.844 54.000 0.062 0.000 1.050 27 D CB -1.911 38.920 40.800 0.051 0.000 1.118 27 D HN 1.043 9.351 8.370 0.127 0.138 0.426 28 F N -0.358 119.508 119.950 -0.140 0.000 2.179 28 F HA -0.111 4.328 4.527 -0.146 0.000 0.292 28 F C 0.328 175.992 175.800 -0.227 0.000 1.089 28 F CA 2.073 59.956 58.000 -0.195 0.000 1.295 28 F CB 0.300 39.132 39.000 -0.280 0.000 1.041 28 F HN -0.728 7.501 8.300 0.128 0.148 0.487 29 N N -0.621 117.720 118.700 -0.599 0.000 2.300 29 N HA -0.188 3.999 4.740 -0.922 0.000 0.179 29 N C 2.358 177.624 175.510 -0.406 0.000 1.016 29 N CA 2.702 55.350 53.050 -0.669 0.000 0.876 29 N CB 0.277 38.458 38.487 -0.511 0.000 0.979 29 N HN -0.655 7.486 8.380 -0.397 0.000 0.432 30 L N 1.222 122.289 121.223 -0.261 0.000 2.012 30 L HA -0.132 4.063 4.340 -0.241 0.000 0.210 30 L C -0.874 175.898 176.870 -0.163 0.000 1.073 30 L CA 5.581 60.310 54.840 -0.185 0.000 0.748 30 L CB -2.046 39.983 42.059 -0.051 0.000 0.891 30 L HN -0.333 7.778 8.230 -0.199 0.000 0.431 31 P HA -0.167 4.212 4.420 -0.067 0.000 0.221 31 P C -0.372 176.855 177.300 -0.121 0.000 1.145 31 P CA 1.596 64.644 63.100 -0.087 0.000 0.795 31 P CB 0.022 31.702 31.700 -0.034 0.000 0.775 32 R N -3.465 116.917 120.500 -0.197 0.000 2.583 32 R HA 0.140 4.395 4.340 -0.142 0.000 0.329 32 R C -2.105 174.035 176.300 -0.266 0.000 1.166 32 R CA -0.856 55.128 56.100 -0.193 0.000 1.264 32 R CB 0.514 30.709 30.300 -0.174 0.000 1.324 32 R HN -0.488 7.451 8.270 -0.257 0.176 0.684 33 D N 2.137 122.331 120.400 -0.344 0.000 2.467 33 D HA 0.292 4.562 4.640 -0.615 0.000 0.220 33 D C 0.351 176.320 176.300 -0.552 0.000 1.103 33 D CA -0.877 52.755 54.000 -0.614 0.000 0.886 33 D CB 0.617 40.975 40.800 -0.738 0.000 1.025 33 D HN -0.632 7.562 8.370 -0.293 0.000 0.514 34 K N 3.602 123.797 120.400 -0.342 0.000 2.031 34 K HA -0.193 4.041 4.320 -0.143 0.000 0.205 34 K C 1.466 177.978 176.600 -0.148 0.000 1.049 34 K CA 2.928 59.125 56.287 -0.150 0.000 0.939 34 K CB -0.191 32.322 32.500 0.023 0.000 0.717 34 K HN -0.033 8.101 8.250 -0.193 0.000 0.438 35 F N -2.906 117.041 119.950 -0.004 0.000 2.146 35 F HA -0.082 4.674 4.527 0.072 -0.186 0.298 35 F C 1.631 177.446 175.800 0.026 0.000 1.096 35 F CA 1.359 59.392 58.000 0.054 0.000 1.275 35 F CB -1.059 38.020 39.000 0.132 0.000 1.008 35 F HN -0.480 7.903 8.300 0.138 0.000 0.480 36 L N 0.287 120.814 121.223 -1.161 0.000 2.079 36 L HA -0.380 3.840 4.340 -0.199 0.000 0.210 36 L C 1.627 178.335 176.870 -0.270 0.000 1.081 36 L CA 2.464 56.948 54.840 -0.594 0.000 0.752 36 L CB -1.146 40.342 42.059 -0.952 0.000 0.896 36 L HN -0.114 6.406 8.230 -2.849 0.000 0.433 37 K N -1.611 118.611 120.400 -0.297 0.000 2.152 37 K HA -0.389 3.859 4.320 -0.121 0.000 0.206 37 K C 2.319 178.882 176.600 -0.062 0.000 1.048 37 K CA 3.582 59.782 56.287 -0.144 0.000 0.933 37 K CB -0.358 32.055 32.500 -0.144 0.000 0.721 37 K HN -0.447 7.527 8.250 -0.446 0.008 0.447 38 E N -0.592 119.588 120.200 -0.033 0.000 2.072 38 E HA -0.329 4.030 4.350 0.015 0.000 0.191 38 E C 2.684 179.310 176.600 0.043 0.000 0.985 38 E CA 3.175 59.590 56.400 0.023 0.000 0.801 38 E CB -0.183 29.558 29.700 0.067 0.000 0.750 38 E HN -0.514 7.676 8.360 -0.060 0.134 0.452 39 Q N -1.884 117.955 119.800 0.064 0.000 2.083 39 Q HA -0.217 4.180 4.340 0.096 0.000 0.198 39 Q C 2.800 178.844 176.000 0.074 0.000 0.969 39 Q CA 2.239 58.099 55.803 0.094 0.000 0.838 39 Q CB -0.035 28.791 28.738 0.146 0.000 0.900 39 Q HN -0.650 7.578 8.270 0.060 0.078 0.436 40 I N -5.521 115.076 120.570 0.046 0.000 2.315 40 I HA -0.163 4.094 4.170 0.018 -0.076 0.248 40 I C 2.434 178.548 176.117 -0.005 0.000 1.117 40 I CA 2.763 64.073 61.300 0.016 0.000 1.404 40 I CB -0.156 37.847 38.000 0.005 0.000 1.071 40 I HN 0.270 8.495 8.210 0.026 0.000 0.419 41 K N -0.617 119.782 120.400 -0.002 0.000 2.167 41 K HA -0.221 4.091 4.320 -0.014 0.000 0.203 41 K C 2.269 178.876 176.600 0.012 0.000 1.052 41 K CA 1.684 57.969 56.287 -0.004 0.000 0.956 41 K CB -0.480 32.015 32.500 -0.007 0.000 0.735 41 K HN -0.177 7.969 8.250 -0.002 0.103 0.451 42 L N -0.483 120.756 121.223 0.028 0.000 2.013 42 L HA -0.387 3.973 4.340 0.034 0.000 0.239 42 L C 0.223 177.117 176.870 0.039 0.000 1.100 42 L CA 3.168 58.032 54.840 0.039 0.000 0.826 42 L CB 0.412 42.507 42.059 0.059 0.000 0.921 42 L HN -0.230 7.934 8.230 0.031 0.086 0.445 43 D N -5.625 114.807 120.400 0.053 0.000 2.484 43 D HA 0.085 4.748 4.640 0.038 0.000 0.206 43 D C -0.904 175.445 176.300 0.081 0.000 1.322 43 D CA 0.319 54.354 54.000 0.058 0.000 0.913 43 D CB 0.770 41.610 40.800 0.067 0.000 1.559 43 D HN -0.280 8.129 8.370 0.065 0.000 0.565 44 E N 6.194 126.417 120.200 0.037 0.000 4.289 44 E HA -0.386 3.955 4.350 -0.015 0.000 0.351 44 E C -0.180 176.309 176.600 -0.187 0.000 0.606 44 E CA 1.290 57.690 56.400 0.000 0.000 1.464 44 E CB -0.093 29.738 29.700 0.218 0.000 1.831 44 E HN 0.764 9.134 8.360 0.018 0.000 0.400 45 G N -4.607 104.124 108.800 -0.114 0.000 2.213 45 G HA2 -0.410 3.612 3.960 -0.076 0.000 0.236 45 G HA3 -0.410 3.375 3.960 -0.292 0.000 0.236 45 G C -0.634 174.172 174.900 -0.158 0.000 0.991 45 G CA -0.321 44.671 45.100 -0.179 0.000 0.629 45 G HN 0.213 8.378 8.290 -0.008 0.120 0.517 46 W N 0.690 122.007 121.300 0.027 0.000 2.381 46 W HA -0.294 4.378 4.660 0.019 0.000 0.321 46 W C -0.450 176.099 176.519 0.050 0.000 1.407 46 W CA 0.597 57.958 57.345 0.026 0.000 1.274 46 W CB 0.139 29.603 29.460 0.008 0.000 1.310 46 W HN -0.848 7.250 8.180 -0.001 0.082 0.551 47 V N 5.182 125.309 119.914 0.354 0.000 2.612 47 V HA 0.366 4.614 4.120 0.215 0.000 0.301 47 V C -1.812 174.416 176.094 0.223 0.000 1.046 47 V CA -3.159 59.298 62.300 0.262 0.000 0.946 47 V CB 1.929 33.934 31.823 0.302 0.000 1.003 47 V HN 1.105 9.403 8.190 0.398 0.131 0.459 48 P HA 0.393 4.846 4.420 0.055 0.000 0.294 48 P C 0.236 177.623 177.300 0.145 0.000 1.294 48 P CA -1.728 61.428 63.100 0.093 0.000 0.827 48 P CB 0.863 32.589 31.700 0.044 0.000 0.992 49 L N 1.705 123.026 121.223 0.163 0.000 2.642 49 L HA -0.351 4.146 4.340 0.261 0.000 0.236 49 L C 1.286 178.432 176.870 0.460 0.000 1.169 49 L CA 2.596 57.636 54.840 0.333 0.000 0.851 49 L CB -1.147 41.197 42.059 0.476 0.000 0.968 49 L HN -0.109 8.159 8.230 0.064 0.000 0.453 50 E N -0.419 119.993 120.200 0.354 0.000 2.072 50 E HA -0.378 4.266 4.350 0.489 0.000 0.191 50 E C 1.407 178.067 176.600 0.101 0.000 0.985 50 E CA 2.663 59.249 56.400 0.309 0.000 0.801 50 E CB -0.763 29.047 29.700 0.185 0.000 0.750 50 E HN -0.113 8.255 8.360 0.202 0.113 0.452 51 I N -0.326 120.289 120.570 0.076 0.000 2.286 51 I HA -0.374 3.681 4.170 -0.191 0.000 0.248 51 I C 2.109 178.273 176.117 0.079 0.000 1.115 51 I CA 2.414 63.714 61.300 0.001 0.000 1.392 51 I CB -0.529 37.550 38.000 0.132 0.000 1.065 51 I HN -0.413 7.867 8.210 0.117 0.000 0.418 52 M N -1.344 118.317 119.600 0.102 0.000 2.193 52 M HA -0.243 4.216 4.480 -0.035 0.000 0.265 52 M C 1.707 178.046 176.300 0.064 0.000 1.071 52 M CA 2.293 57.622 55.300 0.049 0.000 1.140 52 M CB 0.461 33.101 32.600 0.067 0.000 1.369 52 M HN -0.791 7.474 8.290 0.136 0.107 0.423 53 I N -6.352 114.245 120.570 0.046 0.000 3.564 53 I HA -0.066 4.067 4.170 -0.062 0.000 0.294 53 I C 0.311 176.374 176.117 -0.090 0.000 1.289 53 I CA 1.214 62.469 61.300 -0.076 0.000 1.325 53 I CB -0.381 37.441 38.000 -0.297 0.000 1.039 53 I HN 0.399 8.543 8.210 0.118 0.137 0.474 54 K N -2.048 118.308 120.400 -0.073 0.000 2.399 54 K HA 0.022 4.273 4.320 -0.113 0.000 0.196 54 K C 0.022 176.533 176.600 -0.149 0.000 1.103 54 K CA 0.377 56.580 56.287 -0.139 0.000 0.986 54 K CB 0.439 32.818 32.500 -0.203 0.000 0.952 54 K HN -0.577 7.461 8.250 -0.046 0.184 0.541 55 F N 1.724 121.617 119.950 -0.095 0.000 2.443 55 F HA 0.007 4.461 4.527 -0.120 0.000 0.353 55 F C 1.064 176.811 175.800 -0.089 0.000 1.101 55 F CA -0.392 57.536 58.000 -0.120 0.000 1.226 55 F CB 1.073 39.959 39.000 -0.191 0.000 1.140 55 F HN -0.785 7.536 8.300 0.035 0.000 0.557 56 N N 4.830 123.640 118.700 0.184 0.000 2.348 56 N HA -0.344 4.419 4.740 0.038 0.000 0.185 56 N C 1.725 177.253 175.510 0.029 0.000 1.019 56 N CA 3.887 56.975 53.050 0.065 0.000 0.880 56 N CB -0.222 38.291 38.487 0.044 0.000 0.965 56 N HN 0.522 9.054 8.380 0.253 0.000 0.437 57 R N -1.845 118.665 120.500 0.017 0.000 2.091 57 R HA -0.235 4.020 4.340 -0.141 0.000 0.238 57 R C 0.801 177.113 176.300 0.020 0.000 1.136 57 R CA 2.596 58.654 56.100 -0.070 0.000 0.959 57 R CB -0.211 30.005 30.300 -0.140 0.000 0.856 57 R HN -0.291 7.970 8.270 0.064 0.047 0.437 58 L N -2.363 118.925 121.223 0.108 0.000 2.577 58 L HA 0.148 4.548 4.340 0.101 0.000 0.225 58 L C 0.851 177.752 176.870 0.052 0.000 1.053 58 L CA 1.175 56.083 54.840 0.113 0.000 0.866 58 L CB 1.052 43.223 42.059 0.187 0.000 1.132 58 L HN -0.523 7.789 8.230 0.137 0.000 0.486 59 N N 0.498 119.221 118.700 0.038 0.000 2.348 59 N HA -0.331 4.387 4.740 -0.036 0.000 0.185 59 N C 1.237 176.741 175.510 -0.011 0.000 1.019 59 N CA 2.939 55.984 53.050 -0.008 0.000 0.880 59 N CB 0.011 38.491 38.487 -0.012 0.000 0.965 59 N HN 0.410 8.732 8.380 0.068 0.099 0.437 60 R N -2.645 117.856 120.500 0.001 0.000 2.319 60 R HA -0.069 4.265 4.340 -0.010 0.000 0.204 60 R C -0.060 176.239 176.300 -0.002 0.000 0.954 60 R CA -0.025 56.072 56.100 -0.005 0.000 1.066 60 R CB -0.596 29.701 30.300 -0.005 0.000 0.991 60 R HN -0.601 7.631 8.270 0.013 0.045 0.486 61 L N -2.230 118.995 121.223 0.004 0.000 3.569 61 L HA 0.203 4.546 4.340 0.006 0.000 0.178 61 L C 1.355 178.225 176.870 0.001 0.000 1.286 61 L CA 0.734 55.579 54.840 0.009 0.000 0.952 61 L CB 0.997 43.074 42.059 0.029 0.000 1.540 61 L HN 0.107 8.137 8.230 0.005 0.203 0.661 62 T N 0.507 115.064 114.554 0.006 0.000 3.115 62 T HA -0.043 4.300 4.350 -0.011 0.000 0.235 62 T C 0.166 174.836 174.700 -0.050 0.000 0.999 62 T CA 2.710 64.804 62.100 -0.010 0.000 1.276 62 T CB 0.581 69.457 68.868 0.014 0.000 0.967 62 T HN 0.095 8.348 8.240 0.023 0.000 0.420 63 T N -4.107 110.406 114.554 -0.067 0.000 6.974 63 T HA -0.349 3.896 4.350 -0.175 0.000 0.287 63 T C -1.651 172.873 174.700 -0.292 0.000 2.146 63 T CA 1.998 63.995 62.100 -0.171 0.000 3.451 63 T CB -1.091 67.690 68.868 -0.145 0.000 1.630 63 T HN 0.067 8.292 8.240 -0.026 0.000 1.173 64 D N 1.113 121.412 120.400 -0.167 0.000 2.365 64 D HA 0.111 4.624 4.640 -0.211 0.000 0.237 64 D C 0.844 177.110 176.300 -0.057 0.000 1.190 64 D CA -0.860 53.054 54.000 -0.143 0.000 0.867 64 D CB -0.011 40.762 40.800 -0.044 0.000 1.050 64 D HN -0.518 7.696 8.370 -0.090 0.102 0.491 65 F N 5.812 125.773 119.950 0.019 0.000 2.111 65 F HA -0.557 3.986 4.527 0.027 0.000 0.300 65 F C 1.751 177.562 175.800 0.019 0.000 1.088 65 F CA 3.745 61.757 58.000 0.020 0.000 1.243 65 F CB -0.596 38.410 39.000 0.010 0.000 0.996 65 F HN 0.117 8.164 8.300 -0.422 0.000 0.483 66 N N -1.387 117.438 118.700 0.208 0.000 2.171 66 N HA -0.243 4.564 4.740 0.112 0.000 0.184 66 N C 1.799 177.361 175.510 0.086 0.000 1.021 66 N CA 3.738 56.859 53.050 0.118 0.000 0.854 66 N CB -0.521 38.018 38.487 0.086 0.000 0.994 66 N HN 0.326 8.823 8.380 0.201 0.004 0.426 67 V N 0.994 120.948 119.914 0.068 0.000 2.379 67 V HA -0.429 3.719 4.120 0.046 0.000 0.245 67 V C 1.780 177.913 176.094 0.066 0.000 1.044 67 V CA 3.553 65.884 62.300 0.051 0.000 1.036 67 V CB -0.065 31.775 31.823 0.028 0.000 0.664 67 V HN -0.378 7.780 8.190 0.061 0.069 0.453 68 I N -0.198 120.419 120.570 0.079 0.000 2.179 68 I HA -0.417 3.809 4.170 0.093 0.000 0.242 68 I C 1.092 177.281 176.117 0.120 0.000 1.088 68 I CA 3.390 64.752 61.300 0.104 0.000 1.357 68 I CB 0.129 38.200 38.000 0.118 0.000 1.051 68 I HN 0.643 8.764 8.210 0.072 0.132 0.409 69 V N -2.876 117.116 119.914 0.130 0.000 2.358 69 V HA -0.474 3.714 4.120 0.113 0.000 0.246 69 V C 1.706 177.847 176.094 0.079 0.000 1.047 69 V CA 4.416 66.780 62.300 0.107 0.000 1.035 69 V CB -1.091 30.791 31.823 0.099 0.000 0.658 69 V HN -0.306 7.974 8.190 0.150 0.000 0.452 70 E N 1.344 121.586 120.200 0.069 0.000 2.058 70 E HA -0.388 3.989 4.350 0.045 0.000 0.194 70 E C 2.255 178.888 176.600 0.055 0.000 0.997 70 E CA 3.142 59.574 56.400 0.053 0.000 0.801 70 E CB -0.079 29.649 29.700 0.046 0.000 0.746 70 E HN -0.310 8.095 8.360 0.076 0.000 0.450 71 A N -1.085 121.772 122.820 0.063 0.000 1.858 71 A HA -0.227 4.281 4.320 0.053 -0.156 0.216 71 A C 2.231 179.860 177.584 0.075 0.000 1.190 71 A CA 3.198 55.274 52.037 0.064 0.000 0.617 71 A CB -0.171 18.871 19.000 0.070 0.000 0.827 71 A HN -0.299 7.891 8.150 0.067 0.000 0.443 72 L N -4.342 116.936 121.223 0.091 0.000 2.217 72 L HA 0.128 4.727 4.340 0.103 -0.197 0.211 72 L C 1.348 178.265 176.870 0.079 0.000 1.107 72 L CA 2.224 57.124 54.840 0.099 0.000 0.783 72 L CB -0.314 41.820 42.059 0.126 0.000 0.919 72 L HN -0.378 7.910 8.230 0.097 0.000 0.442 73 S N -2.573 113.168 115.700 0.068 0.000 2.399 73 S HA -0.231 4.270 4.470 0.052 0.000 0.231 73 S C 1.694 176.321 174.600 0.044 0.000 1.022 73 S CA 2.511 60.742 58.200 0.051 0.000 0.983 73 S CB 0.171 63.397 63.200 0.042 0.000 0.803 73 S HN 0.260 8.474 8.310 0.071 0.138 0.480 74 K N -2.347 118.079 120.400 0.045 0.000 2.399 74 K HA 0.190 4.530 4.320 0.034 0.000 0.196 74 K C -0.403 176.222 176.600 0.042 0.000 1.103 74 K CA 0.023 56.333 56.287 0.038 0.000 0.986 74 K CB 1.849 34.368 32.500 0.032 0.000 0.952 74 K HN -0.617 7.648 8.250 0.049 0.014 0.541 75 S N 1.269 117.000 115.700 0.052 0.000 2.438 75 S HA 0.190 4.689 4.470 0.049 0.000 0.316 75 S C -0.576 174.067 174.600 0.072 0.000 1.084 75 S CA -0.132 58.102 58.200 0.057 0.000 1.107 75 S CB 1.150 64.385 63.200 0.058 0.000 0.981 75 S HN 0.148 8.391 8.310 0.057 0.102 0.466 76 K N 3.914 124.355 120.400 0.068 0.000 3.209 76 K HA -0.444 3.917 4.320 0.069 0.000 0.289 76 K C -1.216 175.425 176.600 0.069 0.000 1.191 76 K CA 1.046 57.379 56.287 0.077 0.000 0.851 76 K CB -0.728 31.837 32.500 0.108 0.000 1.242 76 K HN 0.873 9.158 8.250 0.058 0.000 0.480 77 A N -4.036 118.819 122.820 0.058 0.000 2.291 77 A HA -0.065 4.294 4.320 0.058 -0.004 0.220 77 A C -0.205 177.403 177.584 0.040 0.000 1.262 77 A CA 1.165 53.234 52.037 0.052 0.000 0.867 77 A CB -0.358 18.672 19.000 0.051 0.000 0.888 77 A HN 0.146 8.291 8.150 0.055 0.037 0.487 78 E N -4.085 116.137 120.200 0.036 0.000 2.290 78 E HA -0.149 4.216 4.350 0.026 0.000 0.197 78 E C 0.460 177.070 176.600 0.016 0.000 0.948 78 E CA 0.574 56.990 56.400 0.026 0.000 0.895 78 E CB -0.623 29.093 29.700 0.027 0.000 0.865 78 E HN -0.118 8.142 8.360 0.042 0.126 0.486 79 L N -0.378 120.856 121.223 0.019 0.000 1.941 79 L HA -0.320 4.027 4.340 0.011 0.000 0.224 79 L C 0.405 177.257 176.870 -0.031 0.000 1.081 79 L CA 2.554 57.398 54.840 0.007 0.000 0.784 79 L CB 0.276 42.352 42.059 0.028 0.000 0.894 79 L HN -0.733 7.517 8.230 0.033 0.000 0.436 80 M N -5.083 114.479 119.600 -0.065 0.000 2.416 80 M HA 0.082 4.471 4.480 -0.151 0.000 0.227 80 M C -0.344 175.918 176.300 -0.063 0.000 1.063 80 M CA 0.053 55.268 55.300 -0.141 0.000 1.192 80 M CB 2.205 34.615 32.600 -0.317 0.000 1.274 80 M HN -0.334 7.930 8.290 -0.043 0.000 0.645 81 E N -1.638 118.529 120.200 -0.056 0.000 2.256 81 E HA 0.332 4.740 4.350 0.095 0.000 0.267 81 E C -1.814 174.980 176.600 0.324 0.000 0.892 81 E CA -1.364 55.100 56.400 0.107 0.000 0.775 81 E CB 3.655 33.401 29.700 0.076 0.000 1.207 81 E HN -0.310 7.957 8.360 -0.155 0.000 0.420 82 I N 0.388 121.140 120.570 0.304 0.000 2.569 82 I HA 0.264 4.643 4.170 0.349 0.000 0.296 82 I C -0.030 176.042 176.117 -0.075 0.000 1.028 82 I CA -1.384 60.039 61.300 0.205 0.000 1.082 82 I CB 2.329 40.379 38.000 0.083 0.000 1.264 82 I HN 0.155 8.492 8.210 0.211 0.000 0.429 83 S N 3.473 118.837 115.700 -0.560 0.000 2.618 83 S HA -0.059 3.943 4.470 -0.780 0.000 0.254 83 S C 0.608 175.018 174.600 -0.317 0.000 1.284 83 S CA 0.051 57.811 58.200 -0.733 0.000 0.975 83 S CB 1.018 63.611 63.200 -1.011 0.000 1.022 83 S HN 0.203 8.185 8.310 -0.546 0.000 0.571 84 E N -1.016 119.020 120.200 -0.275 0.000 2.170 84 E HA -0.204 4.078 4.350 -0.113 0.000 0.191 84 E C 1.291 177.809 176.600 -0.136 0.000 0.981 84 E CA 2.022 58.329 56.400 -0.154 0.000 0.830 84 E CB -0.107 29.516 29.700 -0.129 0.000 0.775 84 E HN 0.267 8.423 8.360 -0.340 0.000 0.470 85 D N -0.887 119.411 120.400 -0.170 0.000 2.348 85 D HA -0.173 4.406 4.640 -0.102 0.000 0.216 85 D C -0.145 176.089 176.300 -0.111 0.000 0.970 85 D CA 0.167 54.087 54.000 -0.132 0.000 0.889 85 D CB -0.529 40.177 40.800 -0.156 0.000 0.912 85 D HN 0.089 8.323 8.370 -0.226 0.000 0.524 86 K N -4.381 115.947 120.400 -0.120 0.000 3.209 86 K HA -0.234 4.052 4.320 -0.057 0.000 0.289 86 K C -2.070 174.498 176.600 -0.053 0.000 1.191 86 K CA 1.093 57.341 56.287 -0.065 0.000 0.851 86 K CB -0.751 31.730 32.500 -0.031 0.000 1.242 86 K HN -0.156 7.943 8.250 -0.164 0.053 0.480 87 T N -7.361 107.130 114.554 -0.105 0.000 3.293 87 T HA 0.163 4.462 4.350 -0.084 0.000 0.276 87 T C -1.577 173.062 174.700 -0.102 0.000 1.003 87 T CA -0.417 61.608 62.100 -0.126 0.000 0.916 87 T CB 0.227 68.972 68.868 -0.205 0.000 1.134 87 T HN -0.330 7.787 8.240 -0.148 0.034 0.530 88 K N -1.398 118.979 120.400 -0.038 0.000 2.597 88 K HA 0.699 5.171 4.320 0.088 -0.099 0.282 88 K C -2.457 174.253 176.600 0.183 0.000 0.975 88 K CA -1.017 55.305 56.287 0.059 0.000 0.867 88 K CB 3.087 35.577 32.500 -0.016 0.000 1.465 88 K HN -0.779 7.379 8.250 -0.040 0.068 0.417 89 I N -7.179 113.569 120.570 0.298 0.000 2.865 89 I HA 0.648 5.004 4.170 0.310 0.000 0.302 89 I C -2.325 173.949 176.117 0.261 0.000 1.140 89 I CA -1.600 59.873 61.300 0.289 0.000 1.021 89 I CB 4.745 42.877 38.000 0.220 0.000 1.233 89 I HN 1.003 9.253 8.210 0.295 0.138 0.427 90 R N 1.814 122.308 120.500 -0.011 0.000 2.739 90 R HA 0.443 4.724 4.340 -0.099 0.000 0.271 90 R C -2.167 173.810 176.300 -0.538 0.000 1.010 90 R CA -1.372 54.551 56.100 -0.295 0.000 0.897 90 R CB 4.705 34.543 30.300 -0.769 0.000 1.236 90 R HN -0.182 8.077 8.270 -0.018 0.000 0.466 91 R N 1.763 122.018 120.500 -0.407 0.000 2.349 91 R HA 0.081 4.114 4.340 -0.513 0.000 0.299 91 R C -0.685 175.467 176.300 -0.246 0.000 1.027 91 R CA -0.748 55.154 56.100 -0.330 0.000 0.958 91 R CB 1.195 31.511 30.300 0.025 0.000 1.047 91 R HN 0.486 8.630 8.270 -0.210 0.000 0.468 92 S N 5.134 120.716 115.700 -0.197 0.000 2.457 92 S HA 0.089 4.446 4.470 -0.188 0.000 0.294 92 S C -0.106 174.428 174.600 -0.111 0.000 1.201 92 S CA -0.444 57.666 58.200 -0.151 0.000 1.112 92 S CB 0.142 63.283 63.200 -0.098 0.000 1.018 92 S HN 0.297 8.493 8.310 -0.191 0.000 0.511 93 P HA -0.054 4.320 4.420 -0.078 0.000 0.223 93 P C -0.267 176.995 177.300 -0.063 0.000 1.151 93 P CA 1.021 64.066 63.100 -0.091 0.000 0.787 93 P CB 0.118 31.753 31.700 -0.108 0.000 0.788 94 S N -2.998 112.666 115.700 -0.061 0.000 2.593 94 S HA 0.096 4.545 4.470 -0.035 0.000 0.217 94 S C -0.322 174.259 174.600 -0.032 0.000 0.966 94 S CA 0.707 58.883 58.200 -0.040 0.000 0.914 94 S CB -0.173 63.006 63.200 -0.035 0.000 0.776 94 S HN 0.163 8.389 8.310 -0.076 0.039 0.523 95 K N 2.006 122.384 120.400 -0.036 0.000 2.292 95 K HA 0.465 4.774 4.320 -0.018 0.000 0.257 95 K C -2.317 174.272 176.600 -0.018 0.000 0.940 95 K CA -2.769 53.504 56.287 -0.024 0.000 0.811 95 K CB 2.085 34.568 32.500 -0.027 0.000 1.120 95 K HN -0.445 7.573 8.250 -0.047 0.204 0.428 96 P HA 0.007 4.421 4.420 -0.010 0.000 0.271 96 P C -1.589 175.711 177.300 0.000 0.000 1.218 96 P CA -0.336 62.759 63.100 -0.007 0.000 0.780 96 P CB 0.411 32.107 31.700 -0.006 0.000 0.901 97 L N 0.345 121.570 121.223 0.003 0.000 2.343 97 L HA 0.496 4.847 4.340 0.019 0.000 0.278 97 L C -1.949 174.926 176.870 0.009 0.000 0.996 97 L CA -2.763 52.085 54.840 0.013 0.000 0.831 97 L CB 0.788 42.861 42.059 0.022 0.000 1.232 97 L HN -0.123 8.106 8.230 -0.002 0.000 0.413 98 P HA 0.224 4.646 4.420 0.004 0.000 0.285 98 P C -1.702 175.607 177.300 0.015 0.000 1.269 98 P CA -0.860 62.245 63.100 0.009 0.000 0.844 98 P CB 1.413 33.117 31.700 0.006 0.000 1.094 99 E N -0.766 119.442 120.200 0.014 0.000 2.277 99 E HA 0.009 4.385 4.350 0.044 0.000 0.274 99 E C 0.142 176.753 176.600 0.019 0.000 1.022 99 E CA -0.801 55.615 56.400 0.027 0.000 0.853 99 E CB 1.223 30.935 29.700 0.020 0.000 1.086 99 E HN -0.095 8.269 8.360 0.007 0.000 0.397 100 V N 1.553 121.484 119.914 0.028 0.000 2.881 100 V HA 0.144 4.245 4.120 -0.032 0.000 0.303 100 V C -0.175 175.897 176.094 -0.038 0.000 1.070 100 V CA -0.472 61.811 62.300 -0.028 0.000 1.074 100 V CB 0.800 32.566 31.823 -0.094 0.000 1.012 100 V HN 0.156 8.393 8.190 0.079 0.000 0.482 101 T N -0.740 113.783 114.554 -0.051 0.000 2.909 101 T HA 0.049 4.382 4.350 -0.028 0.000 0.289 101 T C -0.299 174.364 174.700 -0.063 0.000 1.005 101 T CA -0.488 61.586 62.100 -0.043 0.000 1.084 101 T CB 0.858 69.705 68.868 -0.036 0.000 0.975 101 T HN -0.128 8.079 8.240 -0.056 0.000 0.509 102 D N 2.385 122.756 120.400 -0.047 0.000 2.264 102 D HA -0.008 4.583 4.640 -0.081 0.000 0.249 102 D C -0.194 176.079 176.300 -0.046 0.000 1.070 102 D CA 0.355 54.322 54.000 -0.054 0.000 0.912 102 D CB 0.863 41.644 40.800 -0.031 0.000 1.193 102 D HN -0.006 8.345 8.370 -0.032 0.000 0.427 103 E N 0.000 120.169 120.200 -0.051 0.000 2.725 103 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 103 E CA 0.000 56.376 56.400 -0.039 0.000 0.976 103 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 103 E HN 0.000 8.322 8.360 -0.063 0.000 0.440