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 2oeh_1_A DATA FIRST_RESID 1 DATA SEQUENCE RADEQAFLVA LYKYMKERKT PIERIPYLGF KQINLWTMFQ AAQKLGGYET DATA SEQUENCE ITARRQWKHI YDELGGNPGS TSAATCTRRH YERLILPYER FIKGEEDKPL DATA SEQUENCE PPIKPRK 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 R HA 0.000 4.127 4.340 -0.355 0.000 0.208 1 R C 0.000 176.096 176.300 -0.340 0.000 0.893 1 R CA 0.000 55.896 56.100 -0.340 0.000 0.921 1 R CB 0.000 29.959 30.300 -0.568 0.000 0.687 2 A N 0.336 123.023 122.820 -0.221 0.000 1.930 2 A HA -0.149 4.028 4.320 -0.238 0.000 0.217 2 A C 1.222 178.739 177.584 -0.113 0.000 1.175 2 A CA 2.883 54.814 52.037 -0.177 0.000 0.627 2 A CB -0.934 17.998 19.000 -0.113 0.000 0.815 2 A HN 0.322 8.373 8.150 -0.164 0.000 0.443 3 D N -2.502 117.875 120.400 -0.039 0.000 2.183 3 D HA -0.186 4.488 4.640 0.057 0.000 0.203 3 D C 1.816 178.111 176.300 -0.009 0.000 0.969 3 D CA 2.737 56.771 54.000 0.057 0.000 0.842 3 D CB -0.400 40.493 40.800 0.155 0.000 0.957 3 D HN 0.367 8.723 8.370 -0.024 0.000 0.484 4 E N -0.322 119.741 120.200 -0.228 0.000 2.047 4 E HA -0.300 2.863 4.350 -1.979 0.000 0.191 4 E C 2.452 178.665 176.600 -0.646 0.000 0.987 4 E CA 3.430 59.346 56.400 -0.807 0.000 0.799 4 E CB -0.347 29.148 29.700 -0.342 0.000 0.752 4 E HN 0.180 8.472 8.360 -0.114 0.000 0.449 5 Q N -0.743 118.852 119.800 -0.342 0.000 2.050 5 Q HA -0.367 3.854 4.340 -0.198 0.000 0.202 5 Q C 2.463 178.383 176.000 -0.133 0.000 0.980 5 Q CA 3.103 58.769 55.803 -0.230 0.000 0.840 5 Q CB -0.050 28.541 28.738 -0.245 0.000 0.898 5 Q HN -0.237 7.837 8.270 -0.327 0.000 0.424 6 A N -0.176 122.594 122.820 -0.084 0.000 1.883 6 A HA -0.266 4.062 4.320 0.012 0.000 0.217 6 A C 1.880 179.539 177.584 0.125 0.000 1.186 6 A CA 3.112 55.159 52.037 0.017 0.000 0.624 6 A CB -0.624 18.393 19.000 0.029 0.000 0.822 6 A HN 0.126 8.211 8.150 -0.109 0.000 0.444 7 F N -4.083 115.914 119.950 0.078 0.000 2.604 7 F HA 0.046 4.659 4.527 0.143 0.000 0.298 7 F C 1.084 177.018 175.800 0.224 0.000 1.131 7 F CA 1.043 59.147 58.000 0.173 0.000 1.457 7 F CB -0.225 38.911 39.000 0.226 0.000 1.095 7 F HN -0.065 8.316 8.300 0.135 0.000 0.574 8 L N -0.113 121.156 121.223 0.077 0.000 2.477 8 L HA 0.012 4.421 4.340 0.116 0.000 0.220 8 L C 1.509 178.431 176.870 0.087 0.000 1.106 8 L CA 1.407 56.277 54.840 0.050 0.000 0.851 8 L CB -0.205 41.801 42.059 -0.088 0.000 0.994 8 L HN 0.161 8.176 8.230 -0.133 0.135 0.462 9 V N 1.526 121.501 119.914 0.101 0.000 2.453 9 V HA -0.420 3.830 4.120 0.217 0.000 0.247 9 V C 1.473 177.682 176.094 0.192 0.000 1.048 9 V CA 3.928 66.325 62.300 0.161 0.000 1.049 9 V CB -0.993 30.891 31.823 0.102 0.000 0.672 9 V HN 0.305 8.443 8.190 0.066 0.091 0.457 10 A N 0.426 123.361 122.820 0.191 0.000 1.877 10 A HA -0.263 4.155 4.320 0.163 0.000 0.216 10 A C 1.889 179.590 177.584 0.195 0.000 1.186 10 A CA 3.436 55.603 52.037 0.217 0.000 0.620 10 A CB -0.763 18.402 19.000 0.275 0.000 0.822 10 A HN -0.100 8.169 8.150 0.198 0.000 0.443 11 L N -1.108 120.141 121.223 0.043 0.000 2.046 11 L HA -0.318 3.686 4.340 -0.560 0.000 0.208 11 L C 0.889 177.724 176.870 -0.058 0.000 1.077 11 L CA 2.775 57.387 54.840 -0.379 0.000 0.747 11 L CB -0.648 40.969 42.059 -0.737 0.000 0.896 11 L HN -0.416 7.921 8.230 0.179 0.000 0.432 12 Y N -0.400 119.861 120.300 -0.064 0.000 2.114 12 Y HA -0.573 3.944 4.550 -0.055 0.000 0.282 12 Y C 1.404 177.300 175.900 -0.007 0.000 1.165 12 Y CA 3.045 61.123 58.100 -0.037 0.000 1.148 12 Y CB -0.564 37.878 38.460 -0.030 0.000 0.972 12 Y HN 0.074 8.271 8.280 0.169 0.184 0.504 13 K N -0.836 119.411 120.400 -0.256 0.000 1.985 13 K HA -0.503 3.509 4.320 -0.513 0.000 0.210 13 K C 1.901 178.424 176.600 -0.129 0.000 1.047 13 K CA 3.609 59.735 56.287 -0.268 0.000 0.932 13 K CB -0.213 32.241 32.500 -0.077 0.000 0.716 13 K HN -0.368 7.874 8.250 -0.015 0.000 0.439 14 Y N 0.162 120.397 120.300 -0.107 0.000 2.165 14 Y HA -0.440 4.086 4.550 -0.040 0.000 0.286 14 Y C 1.419 177.265 175.900 -0.091 0.000 1.155 14 Y CA 3.515 61.580 58.100 -0.059 0.000 1.164 14 Y CB 0.353 38.833 38.460 0.034 0.000 0.978 14 Y HN -0.437 7.949 8.280 0.177 0.000 0.513 15 M N -5.315 114.251 119.600 -0.056 0.000 2.288 15 M HA -0.250 4.156 4.480 -0.125 0.000 0.266 15 M C 1.644 177.855 176.300 -0.148 0.000 1.072 15 M CA 2.707 57.951 55.300 -0.094 0.000 1.132 15 M CB 0.472 33.059 32.600 -0.021 0.000 1.386 15 M HN 0.266 8.444 8.290 -0.007 0.108 0.432 16 K N 0.909 121.179 120.400 -0.218 0.000 2.097 16 K HA -0.332 3.898 4.320 -0.149 0.000 0.206 16 K C 2.572 179.052 176.600 -0.201 0.000 1.049 16 K CA 3.363 59.513 56.287 -0.229 0.000 0.933 16 K CB -0.225 32.032 32.500 -0.404 0.000 0.717 16 K HN 0.028 8.113 8.250 -0.275 0.000 0.442 17 E N -2.075 117.982 120.200 -0.237 0.000 2.516 17 E HA -0.152 4.091 4.350 -0.179 0.000 0.199 17 E C 0.762 177.199 176.600 -0.272 0.000 1.069 17 E CA 1.366 57.624 56.400 -0.237 0.000 0.876 17 E CB -0.052 29.498 29.700 -0.250 0.000 0.843 17 E HN -0.417 7.789 8.360 -0.257 0.000 0.530 18 R N -2.403 117.941 120.500 -0.260 0.000 2.613 18 R HA 0.097 4.319 4.340 -0.196 0.000 0.361 18 R C -1.526 174.706 176.300 -0.113 0.000 1.072 18 R CA -0.813 55.164 56.100 -0.205 0.000 1.089 18 R CB 0.122 30.275 30.300 -0.245 0.000 1.343 18 R HN -0.597 7.304 8.270 -0.242 0.224 0.571 19 K N -5.678 114.663 120.400 -0.099 0.000 3.209 19 K HA -0.431 3.852 4.320 -0.062 0.000 0.289 19 K C -1.439 175.137 176.600 -0.040 0.000 1.191 19 K CA 1.892 58.142 56.287 -0.061 0.000 0.851 19 K CB -2.694 29.778 32.500 -0.048 0.000 1.242 19 K HN -0.373 7.738 8.250 -0.122 0.065 0.480 20 T N -0.759 113.768 114.554 -0.045 0.000 3.732 20 T HA 0.303 4.649 4.350 -0.006 0.000 0.234 20 T C -2.592 172.106 174.700 -0.003 0.000 1.146 20 T CA -1.861 60.229 62.100 -0.016 0.000 1.454 20 T CB 0.246 69.110 68.868 -0.007 0.000 0.910 20 T HN -0.241 7.915 8.240 -0.071 0.042 0.640 21 P HA 0.056 4.523 4.420 0.078 0.000 0.272 21 P C 1.186 178.553 177.300 0.111 0.000 1.240 21 P CA -1.506 61.644 63.100 0.084 0.000 0.791 21 P CB 0.952 32.717 31.700 0.108 0.000 0.978 22 I N 0.166 120.854 120.570 0.197 0.000 2.530 22 I HA -0.477 3.692 4.170 -0.001 0.000 0.257 22 I C 2.044 178.143 176.117 -0.029 0.000 1.179 22 I CA 3.355 64.677 61.300 0.036 0.000 1.440 22 I CB -0.312 37.664 38.000 -0.039 0.000 1.087 22 I HN 0.506 8.970 8.210 0.423 0.000 0.440 23 E N 0.107 120.328 120.200 0.035 0.000 2.393 23 E HA -0.256 4.060 4.350 -0.056 0.000 0.201 23 E C 0.618 177.202 176.600 -0.027 0.000 1.025 23 E CA 2.278 58.675 56.400 -0.005 0.000 0.856 23 E CB -0.678 29.052 29.700 0.050 0.000 0.771 23 E HN 0.538 8.971 8.360 0.162 0.024 0.526 24 R N -2.995 117.493 120.500 -0.021 0.000 2.509 24 R HA 0.168 4.488 4.340 -0.034 0.000 0.300 24 R C 0.130 176.397 176.300 -0.055 0.000 0.985 24 R CA 0.311 56.394 56.100 -0.028 0.000 1.092 24 R CB 0.848 31.145 30.300 -0.005 0.000 1.237 24 R HN -0.276 7.829 8.270 -0.001 0.164 0.546 25 I N 1.555 122.064 120.570 -0.102 0.000 2.954 25 I HA 0.361 4.404 4.170 -0.212 0.000 0.312 25 I C -1.583 174.392 176.117 -0.236 0.000 1.391 25 I CA -2.981 58.207 61.300 -0.187 0.000 0.906 25 I CB 0.694 38.593 38.000 -0.169 0.000 2.079 25 I HN -0.178 7.794 8.210 -0.095 0.181 0.618 26 P HA -0.106 4.067 4.420 -0.411 0.000 0.218 26 P C -1.296 175.657 177.300 -0.577 0.000 1.149 26 P CA 1.306 64.151 63.100 -0.425 0.000 0.817 26 P CB 0.528 31.972 31.700 -0.426 0.000 0.785 27 Y N -5.490 114.730 120.300 -0.134 0.000 2.644 27 Y HA -0.054 4.448 4.550 -0.080 0.000 0.338 27 Y C -1.648 174.207 175.900 -0.076 0.000 1.119 27 Y CA -0.597 57.450 58.100 -0.089 0.000 1.060 27 Y CB 2.736 41.169 38.460 -0.045 0.000 1.294 27 Y HN -0.916 7.295 8.280 -0.115 0.000 0.472 28 L N -1.687 119.661 121.223 0.207 0.000 2.332 28 L HA 0.266 4.731 4.340 0.209 0.000 0.269 28 L C 0.462 177.450 176.870 0.197 0.000 1.016 28 L CA -1.620 53.331 54.840 0.185 0.000 0.809 28 L CB 3.670 45.816 42.059 0.145 0.000 1.280 28 L HN -0.134 8.250 8.230 0.256 0.000 0.447 29 G N 1.469 110.400 108.800 0.218 0.000 2.574 29 G HA2 -0.303 3.757 3.960 0.166 0.000 0.220 29 G HA3 -0.303 3.880 3.960 0.232 -0.084 0.220 29 G C -0.070 174.978 174.900 0.247 0.000 1.173 29 G CA 2.280 47.507 45.100 0.211 0.000 0.772 29 G HN 0.190 8.617 8.290 0.230 0.000 0.585 30 F N -0.343 119.673 119.950 0.111 0.000 2.399 30 F HA 0.054 4.607 4.527 0.044 0.000 0.282 30 F C -0.510 175.309 175.800 0.033 0.000 1.027 30 F CA 0.174 58.214 58.000 0.067 0.000 1.333 30 F CB 0.474 39.523 39.000 0.082 0.000 1.132 30 F HN -0.198 8.312 8.300 0.349 0.000 0.590 31 K N -0.807 119.478 120.400 -0.192 0.000 2.632 31 K HA 0.160 4.170 4.320 -0.516 0.000 0.267 31 K C -0.556 176.038 176.600 -0.010 0.000 1.028 31 K CA -1.153 54.972 56.287 -0.269 0.000 1.045 31 K CB 1.396 33.805 32.500 -0.152 0.000 1.400 31 K HN -0.709 7.598 8.250 0.096 0.000 0.522 32 Q N -2.607 117.209 119.800 0.026 0.000 2.651 32 Q HA -0.204 4.253 4.340 0.195 0.000 0.224 32 Q C 1.100 177.131 176.000 0.051 0.000 1.094 32 Q CA 1.378 57.230 55.803 0.082 0.000 1.018 32 Q CB -0.083 28.671 28.738 0.027 0.000 1.292 32 Q HN 0.311 8.563 8.270 -0.029 0.000 0.588 33 I N -0.397 120.180 120.570 0.011 0.000 2.118 33 I HA -0.359 3.826 4.170 0.026 0.000 0.241 33 I C 0.006 176.139 176.117 0.027 0.000 1.070 33 I CA 2.169 63.474 61.300 0.009 0.000 1.327 33 I CB -0.171 37.805 38.000 -0.040 0.000 1.034 33 I HN 0.310 8.501 8.210 -0.032 0.000 0.405 34 N N -2.284 116.433 118.700 0.029 0.000 2.691 34 N HA -0.242 4.589 4.740 0.151 0.000 0.277 34 N C 0.659 176.121 175.510 -0.080 0.000 1.029 34 N CA 0.419 53.463 53.050 -0.010 0.000 0.798 34 N CB -1.032 37.375 38.487 -0.132 0.000 0.922 34 N HN -0.009 8.394 8.380 0.039 0.000 0.562 35 L N 1.221 122.490 121.223 0.078 0.000 1.989 35 L HA -0.254 4.155 4.340 0.115 0.000 0.211 35 L C 0.927 177.882 176.870 0.141 0.000 1.071 35 L CA 3.655 58.560 54.840 0.108 0.000 0.749 35 L CB -0.532 41.579 42.059 0.087 0.000 0.890 35 L HN 0.293 8.603 8.230 0.135 0.000 0.431 36 W N -5.948 115.382 121.300 0.049 0.000 2.331 36 W HA -0.314 4.428 4.660 0.136 0.000 0.291 36 W C 1.649 178.292 176.519 0.207 0.000 1.214 36 W CA 2.241 59.651 57.345 0.109 0.000 1.228 36 W CB -2.106 27.365 29.460 0.019 0.000 1.135 36 W HN 0.238 8.767 8.180 0.581 0.000 0.537 37 T N 3.072 117.261 114.554 -0.608 0.000 2.809 37 T HA -0.215 3.869 4.350 -0.443 0.000 0.260 37 T C 1.743 176.382 174.700 -0.101 0.000 1.039 37 T CA 4.337 66.127 62.100 -0.518 0.000 1.141 37 T CB 0.078 68.484 68.868 -0.770 0.000 0.869 37 T HN -0.880 6.733 8.240 -0.998 0.028 0.437 38 M N 1.086 120.708 119.600 0.037 0.000 2.279 38 M HA -0.297 4.290 4.480 0.178 0.000 0.264 38 M C 1.802 178.311 176.300 0.348 0.000 1.062 38 M CA 3.695 59.139 55.300 0.240 0.000 1.099 38 M CB -0.669 32.169 32.600 0.395 0.000 1.394 38 M HN -0.703 7.574 8.290 -0.022 0.000 0.426 39 F N 2.106 122.194 119.950 0.231 0.000 2.031 39 F HA -0.469 4.343 4.527 0.475 0.000 0.295 39 F C 1.126 177.041 175.800 0.191 0.000 1.133 39 F CA 4.122 62.291 58.000 0.282 0.000 1.188 39 F CB 0.289 39.423 39.000 0.223 0.000 0.974 39 F HN 0.162 8.701 8.300 0.417 0.012 0.473 40 Q N -0.997 118.787 119.800 -0.026 0.000 2.226 40 Q HA -0.417 3.693 4.340 -0.384 0.000 0.204 40 Q C 2.331 178.248 176.000 -0.138 0.000 0.975 40 Q CA 2.827 58.540 55.803 -0.150 0.000 0.866 40 Q CB -0.452 28.319 28.738 0.056 0.000 0.915 40 Q HN 0.029 8.441 8.270 0.235 0.000 0.440 41 A N -0.023 122.751 122.820 -0.077 0.000 1.858 41 A HA -0.314 3.960 4.320 -0.076 0.000 0.216 41 A C 1.777 179.270 177.584 -0.151 0.000 1.190 41 A CA 2.801 54.790 52.037 -0.080 0.000 0.617 41 A CB -0.985 18.001 19.000 -0.024 0.000 0.827 41 A HN 0.205 8.328 8.150 -0.027 0.010 0.443 42 A N -2.292 120.417 122.820 -0.184 0.000 1.940 42 A HA -0.423 3.643 4.320 -0.424 0.000 0.219 42 A C 2.265 179.682 177.584 -0.278 0.000 1.176 42 A CA 2.824 54.672 52.037 -0.313 0.000 0.631 42 A CB -0.680 18.137 19.000 -0.306 0.000 0.814 42 A HN 0.054 8.154 8.150 -0.082 0.000 0.446 43 Q N -4.009 115.600 119.800 -0.318 0.000 2.291 43 Q HA -0.283 3.977 4.340 -0.237 -0.062 0.205 43 Q C 2.043 177.931 176.000 -0.187 0.000 0.970 43 Q CA 1.819 57.446 55.803 -0.292 0.000 0.876 43 Q CB -0.544 27.924 28.738 -0.449 0.000 0.935 43 Q HN 0.025 8.053 8.270 -0.383 0.012 0.455 44 K N -0.650 119.651 120.400 -0.165 0.000 2.044 44 K HA -0.142 4.120 4.320 -0.097 0.000 0.204 44 K C 2.079 178.604 176.600 -0.126 0.000 1.049 44 K CA 1.921 58.139 56.287 -0.116 0.000 0.945 44 K CB 0.174 32.622 32.500 -0.087 0.000 0.724 44 K HN -0.613 7.408 8.250 -0.181 0.121 0.440 45 L N -2.379 118.748 121.223 -0.161 0.000 2.711 45 L HA -0.103 4.139 4.340 -0.163 0.000 0.242 45 L C 0.102 176.840 176.870 -0.221 0.000 1.153 45 L CA -0.004 54.720 54.840 -0.193 0.000 0.898 45 L CB -1.161 40.768 42.059 -0.217 0.000 1.044 45 L HN 0.036 8.163 8.230 -0.172 0.000 0.437 46 G N -4.852 103.838 108.800 -0.183 0.000 2.135 46 G HA2 -0.249 3.639 3.960 -0.120 0.000 0.183 46 G HA3 -0.249 3.613 3.960 -0.162 0.000 0.183 46 G C -0.258 174.558 174.900 -0.141 0.000 1.004 46 G CA -0.375 44.633 45.100 -0.153 0.000 0.677 46 G HN -0.808 7.190 8.290 -0.170 0.189 0.512 47 G N -0.876 107.835 108.800 -0.148 0.000 2.915 47 G HA2 -0.451 3.461 3.960 -0.080 0.000 0.337 47 G HA3 -0.451 3.500 3.960 -0.016 0.000 0.337 47 G C -0.558 174.267 174.900 -0.124 0.000 1.477 47 G CA -0.121 44.927 45.100 -0.086 0.000 0.916 47 G HN -0.323 7.863 8.290 -0.173 0.000 0.550 48 Y N 1.912 122.112 120.300 -0.166 0.000 2.365 48 Y HA -0.474 3.826 4.550 -0.416 0.000 0.287 48 Y C 1.173 177.010 175.900 -0.104 0.000 1.162 48 Y CA 3.878 61.858 58.100 -0.201 0.000 1.260 48 Y CB 0.147 38.610 38.460 0.004 0.000 0.976 48 Y HN 0.646 9.058 8.280 0.220 0.000 0.548 49 E N -1.513 118.692 120.200 0.009 0.000 2.051 49 E HA -0.319 4.031 4.350 0.000 0.000 0.189 49 E C 2.405 178.936 176.600 -0.115 0.000 0.979 49 E CA 3.188 59.574 56.400 -0.024 0.000 0.803 49 E CB -0.327 29.389 29.700 0.026 0.000 0.761 49 E HN 0.232 8.569 8.360 0.053 0.055 0.451 50 T N 3.361 117.832 114.554 -0.139 0.000 2.788 50 T HA -0.362 3.907 4.350 -0.134 0.000 0.268 50 T C 2.017 176.573 174.700 -0.239 0.000 1.044 50 T CA 4.394 66.393 62.100 -0.169 0.000 1.139 50 T CB -0.079 68.687 68.868 -0.170 0.000 0.867 50 T HN -0.542 7.627 8.240 -0.118 0.000 0.454 51 I N 1.248 121.611 120.570 -0.345 0.000 2.163 51 I HA -0.512 3.404 4.170 -0.423 0.000 0.243 51 I C 1.431 177.339 176.117 -0.347 0.000 1.085 51 I CA 4.164 65.186 61.300 -0.464 0.000 1.347 51 I CB -0.221 37.306 38.000 -0.788 0.000 1.044 51 I HN -0.214 7.791 8.210 -0.341 0.000 0.408 52 T N 1.224 115.555 114.554 -0.371 0.000 2.857 52 T HA -0.358 3.856 4.350 -0.228 0.000 0.266 52 T C 1.583 176.204 174.700 -0.132 0.000 1.048 52 T CA 4.958 66.906 62.100 -0.253 0.000 1.139 52 T CB -0.186 68.532 68.868 -0.249 0.000 0.874 52 T HN -0.249 7.741 8.240 -0.417 0.000 0.455 53 A N -0.608 122.138 122.820 -0.123 0.000 2.067 53 A HA -0.208 4.075 4.320 -0.060 0.000 0.219 53 A C 0.982 178.517 177.584 -0.081 0.000 1.158 53 A CA 2.654 54.641 52.037 -0.083 0.000 0.661 53 A CB -0.356 18.597 19.000 -0.078 0.000 0.801 53 A HN -0.072 7.989 8.150 -0.147 0.000 0.452 54 R N -6.900 113.537 120.500 -0.105 0.000 2.544 54 R HA 0.181 4.481 4.340 -0.067 0.000 0.303 54 R C -0.644 175.621 176.300 -0.059 0.000 0.939 54 R CA -1.241 54.805 56.100 -0.091 0.000 1.102 54 R CB 1.517 31.735 30.300 -0.136 0.000 1.440 54 R HN -0.516 7.515 8.270 -0.136 0.157 0.532 55 R N -3.336 117.135 120.500 -0.047 0.000 3.205 55 R HA -0.353 4.106 4.340 0.070 -0.077 0.249 55 R C -0.071 176.262 176.300 0.055 0.000 0.937 55 R CA -0.026 56.095 56.100 0.035 0.000 0.641 55 R CB -3.818 26.515 30.300 0.056 0.000 1.114 55 R HN 0.058 8.283 8.270 -0.075 0.000 0.451 56 Q N -1.741 118.011 119.800 -0.080 0.000 2.444 56 Q HA 0.062 4.428 4.340 0.043 0.000 0.206 56 Q C 0.743 176.733 176.000 -0.016 0.000 0.948 56 Q CA 1.300 57.043 55.803 -0.099 0.000 0.946 56 Q CB 0.192 28.743 28.738 -0.312 0.000 1.027 56 Q HN -0.630 7.533 8.270 -0.178 0.000 0.513 57 W N -1.706 119.605 121.300 0.017 0.000 2.331 57 W HA -0.388 4.290 4.660 0.031 0.000 0.291 57 W C 1.406 177.979 176.519 0.089 0.000 1.214 57 W CA 3.629 60.995 57.345 0.035 0.000 1.228 57 W CB -0.455 29.002 29.460 -0.005 0.000 1.135 57 W HN 0.145 8.320 8.180 0.095 0.062 0.537 58 K N -1.546 119.022 120.400 0.282 0.000 2.152 58 K HA -0.327 4.059 4.320 0.111 0.000 0.206 58 K C 2.305 178.972 176.600 0.111 0.000 1.048 58 K CA 2.475 58.845 56.287 0.137 0.000 0.933 58 K CB -0.595 31.915 32.500 0.017 0.000 0.721 58 K HN -0.331 8.068 8.250 0.282 0.020 0.447 59 H N -0.928 118.193 119.070 0.086 0.000 2.436 59 H HA -0.123 4.471 4.556 0.063 0.000 0.294 59 H C 2.338 177.688 175.328 0.037 0.000 1.048 59 H CA 3.054 59.126 56.048 0.041 0.000 1.353 59 H CB 0.505 30.250 29.762 -0.029 0.000 1.414 59 H HN -0.324 8.064 8.280 0.408 0.137 0.536 60 I N 0.615 121.278 120.570 0.155 0.000 2.226 60 I HA -0.565 3.627 4.170 0.037 0.000 0.245 60 I C 1.044 177.275 176.117 0.190 0.000 1.100 60 I CA 4.367 65.734 61.300 0.112 0.000 1.374 60 I CB -0.179 37.867 38.000 0.077 0.000 1.057 60 I HN -0.496 7.718 8.210 0.157 0.090 0.413 61 Y N -0.203 120.169 120.300 0.119 0.000 2.241 61 Y HA -0.621 3.989 4.550 0.100 0.000 0.286 61 Y C 1.310 177.219 175.900 0.015 0.000 1.166 61 Y CA 3.929 62.074 58.100 0.074 0.000 1.203 61 Y CB -0.430 38.066 38.460 0.059 0.000 0.977 61 Y HN 0.307 8.828 8.280 0.402 0.000 0.529 62 D N -1.071 119.332 120.400 0.007 0.000 2.084 62 D HA -0.363 4.151 4.640 -0.209 0.000 0.196 62 D C 1.686 177.925 176.300 -0.101 0.000 0.985 62 D CA 3.264 57.206 54.000 -0.095 0.000 0.826 62 D CB 0.117 40.899 40.800 -0.030 0.000 0.978 62 D HN -0.647 7.657 8.370 0.137 0.148 0.456 63 E N -1.135 119.041 120.200 -0.039 0.000 2.110 63 E HA -0.231 4.092 4.350 -0.046 0.000 0.193 63 E C 2.127 178.694 176.600 -0.056 0.000 0.988 63 E CA 1.919 58.294 56.400 -0.041 0.000 0.804 63 E CB -0.198 29.488 29.700 -0.023 0.000 0.745 63 E HN -0.501 7.860 8.360 0.003 0.000 0.458 64 L N -3.109 118.084 121.223 -0.050 0.000 1.994 64 L HA -0.265 4.064 4.340 -0.018 0.000 0.208 64 L C 0.886 177.690 176.870 -0.110 0.000 1.071 64 L CA 1.536 56.352 54.840 -0.041 0.000 0.745 64 L CB 0.635 42.717 42.059 0.037 0.000 0.892 64 L HN 0.033 8.144 8.230 -0.021 0.106 0.431 65 G N -4.742 103.895 108.800 -0.272 0.000 2.362 65 G HA2 -0.110 3.705 3.960 -0.242 0.000 0.288 65 G HA3 -0.110 3.711 3.960 -0.231 0.000 0.288 65 G C -2.173 172.362 174.900 -0.609 0.000 1.305 65 G CA -0.893 44.014 45.100 -0.322 0.000 0.910 65 G HN -0.380 7.588 8.290 -0.358 0.108 0.518 66 G N -1.920 106.587 108.800 -0.488 0.000 2.371 66 G HA2 0.147 3.710 3.960 -0.662 0.000 0.326 66 G HA3 0.147 3.920 3.960 -0.313 0.000 0.326 66 G C -1.648 172.943 174.900 -0.514 0.000 1.127 66 G CA -0.790 44.015 45.100 -0.491 0.000 0.885 66 G HN -0.104 7.975 8.290 -0.351 0.000 0.477 67 N N 2.371 120.927 118.700 -0.239 0.000 2.607 67 N HA 0.188 4.649 4.740 -0.464 0.000 0.271 67 N C -2.416 173.100 175.510 0.010 0.000 1.142 67 N CA -1.882 51.037 53.050 -0.219 0.000 0.810 67 N CB 2.325 40.726 38.487 -0.144 0.000 1.306 67 N HN 0.403 8.813 8.380 0.050 0.000 0.536 68 P HA -0.005 4.417 4.420 0.003 0.000 0.260 68 P C 0.332 177.633 177.300 0.001 0.000 1.172 68 P CA 1.125 64.220 63.100 -0.009 0.000 0.760 68 P CB 0.065 31.752 31.700 -0.022 0.000 0.773 69 G N 3.702 112.499 108.800 -0.005 0.000 2.176 69 G HA2 -0.312 3.635 3.960 -0.021 0.000 0.232 69 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.232 69 G C -0.564 174.312 174.900 -0.041 0.000 0.986 69 G CA -0.374 44.715 45.100 -0.018 0.000 0.643 69 G HN 0.358 8.647 8.290 -0.002 0.000 0.522 70 S N -0.820 114.840 115.700 -0.067 0.000 2.549 70 S HA 0.317 4.719 4.470 -0.113 0.000 0.297 70 S C -0.813 173.645 174.600 -0.236 0.000 1.115 70 S CA -0.266 57.842 58.200 -0.154 0.000 1.059 70 S CB 1.171 64.247 63.200 -0.207 0.000 1.046 70 S HN -0.513 7.775 8.310 -0.037 0.000 0.506 71 T N 2.295 116.718 114.554 -0.219 0.000 3.130 71 T HA 0.263 4.469 4.350 -0.241 0.000 0.288 71 T C -1.397 173.188 174.700 -0.191 0.000 0.936 71 T CA -0.297 61.683 62.100 -0.200 0.000 0.897 71 T CB 0.524 69.324 68.868 -0.114 0.000 1.178 71 T HN 0.256 8.389 8.240 -0.179 0.000 0.543 72 S N -0.156 115.422 115.700 -0.203 0.000 3.078 72 S HA 0.234 4.621 4.470 -0.137 0.000 0.248 72 S C -0.606 173.905 174.600 -0.148 0.000 0.857 72 S CA -0.202 57.908 58.200 -0.150 0.000 1.139 72 S CB 0.026 63.165 63.200 -0.102 0.000 1.186 72 S HN -0.353 7.824 8.310 -0.222 0.000 0.567 73 A N 1.992 124.683 122.820 -0.215 0.000 1.858 73 A HA -0.167 4.124 4.320 -0.048 0.000 0.216 73 A C 1.623 179.206 177.584 -0.001 0.000 1.190 73 A CA 2.622 54.601 52.037 -0.096 0.000 0.617 73 A CB -0.678 18.266 19.000 -0.094 0.000 0.827 73 A HN 0.114 8.044 8.150 -0.368 0.000 0.443 74 A N -5.207 117.637 122.820 0.041 0.000 2.169 74 A HA 0.104 4.522 4.320 0.162 0.000 0.212 74 A C 1.221 178.762 177.584 -0.072 0.000 1.153 74 A CA 1.802 53.934 52.037 0.157 0.000 0.756 74 A CB -0.861 18.391 19.000 0.420 0.000 0.813 74 A HN 0.118 8.238 8.150 -0.051 0.000 0.471 75 T N 0.696 115.185 114.554 -0.109 0.000 2.867 75 T HA -0.248 3.945 4.350 -0.261 0.000 0.268 75 T C 1.648 176.119 174.700 -0.382 0.000 1.057 75 T CA 3.659 65.623 62.100 -0.226 0.000 1.136 75 T CB -0.768 68.032 68.868 -0.113 0.000 0.874 75 T HN -0.151 7.886 8.240 -0.072 0.161 0.466 76 C N -0.730 118.392 119.300 -0.297 0.000 2.446 76 C HA -0.194 4.065 4.460 -0.335 0.000 0.279 76 C C 1.279 175.920 174.990 -0.582 0.000 1.366 76 C CA 3.578 62.388 59.018 -0.348 0.000 1.763 76 C CB -0.304 27.324 27.740 -0.186 0.000 1.929 76 C HN -0.584 7.508 8.230 -0.200 0.018 0.509 77 T N 0.711 114.955 114.554 -0.517 0.000 2.915 77 T HA -0.263 3.988 4.350 -0.164 0.000 0.269 77 T C 1.181 175.347 174.700 -0.890 0.000 1.071 77 T CA 4.124 65.918 62.100 -0.510 0.000 1.132 77 T CB -0.461 68.218 68.868 -0.314 0.000 0.878 77 T HN -0.250 7.604 8.240 -0.400 0.146 0.479 78 R N 1.147 120.832 120.500 -1.358 0.000 2.091 78 R HA -0.357 3.350 4.340 -1.055 0.000 0.238 78 R C 1.820 177.992 176.300 -0.214 0.000 1.136 78 R CA 3.632 59.149 56.100 -0.971 0.000 0.959 78 R CB -0.333 29.480 30.300 -0.811 0.000 0.856 78 R HN -0.634 6.702 8.270 -1.320 0.142 0.437 79 R N -5.351 114.961 120.500 -0.314 0.000 2.148 79 R HA -0.157 4.338 4.340 -0.024 -0.169 0.223 79 R C 1.431 177.699 176.300 -0.054 0.000 1.088 79 R CA 2.289 58.290 56.100 -0.165 0.000 0.985 79 R CB -0.196 29.965 30.300 -0.231 0.000 0.880 79 R HN -0.675 7.287 8.270 -0.492 0.013 0.451 80 H N -1.363 117.707 119.070 -0.000 0.000 2.317 80 H HA -0.129 4.451 4.556 0.039 0.000 0.304 80 H C 2.271 177.676 175.328 0.129 0.000 1.067 80 H CA 2.030 58.106 56.048 0.047 0.000 1.352 80 H CB 0.552 30.333 29.762 0.031 0.000 1.398 80 H HN -0.717 7.198 8.280 -0.441 0.100 0.510 81 Y N 1.593 121.998 120.300 0.175 0.000 2.207 81 Y HA -0.449 4.253 4.550 0.254 0.000 0.287 81 Y C 0.863 176.831 175.900 0.115 0.000 1.156 81 Y CA 3.348 61.600 58.100 0.254 0.000 1.182 81 Y CB 0.164 38.961 38.460 0.562 0.000 0.979 81 Y HN 0.551 8.908 8.280 0.305 0.106 0.521 82 E N -2.606 117.791 120.200 0.328 0.000 2.478 82 E HA -0.198 4.138 4.350 -0.023 0.000 0.198 82 E C 1.146 177.787 176.600 0.069 0.000 1.046 82 E CA 2.125 58.602 56.400 0.130 0.000 0.870 82 E CB -0.484 29.340 29.700 0.207 0.000 0.818 82 E HN -0.365 8.189 8.360 0.356 0.020 0.527 83 R N -3.726 116.823 120.500 0.080 0.000 2.487 83 R HA 0.169 4.535 4.340 0.042 0.000 0.272 83 R C -0.473 175.836 176.300 0.015 0.000 0.928 83 R CA -0.529 55.602 56.100 0.051 0.000 1.077 83 R CB 1.366 31.707 30.300 0.069 0.000 1.265 83 R HN -0.075 8.101 8.270 0.122 0.168 0.537 84 L N -0.784 120.434 121.223 -0.009 0.000 2.781 84 L HA 0.193 4.508 4.340 -0.042 0.000 0.245 84 L C -1.042 175.751 176.870 -0.128 0.000 1.118 84 L CA 0.648 55.462 54.840 -0.044 0.000 0.918 84 L CB 2.301 44.370 42.059 0.017 0.000 1.246 84 L HN -0.523 7.580 8.230 0.005 0.129 0.526 85 I N -4.350 116.071 120.570 -0.247 0.000 5.294 85 I HA 0.051 4.160 4.170 -0.102 0.000 0.370 85 I C -0.210 175.734 176.117 -0.287 0.000 1.158 85 I CA 0.868 61.993 61.300 -0.291 0.000 1.569 85 I CB 2.581 40.329 38.000 -0.420 0.000 1.944 85 I HN -0.421 7.635 8.210 -0.257 0.000 0.654 86 L N 3.830 124.867 121.223 -0.309 0.000 2.051 86 L HA -0.153 4.133 4.340 -0.089 0.000 0.214 86 L C -1.656 175.176 176.870 -0.063 0.000 1.076 86 L CA 5.179 59.928 54.840 -0.151 0.000 0.758 86 L CB -2.410 39.511 42.059 -0.229 0.000 0.890 86 L HN 0.001 7.990 8.230 -0.402 0.000 0.433 87 P HA -0.138 4.314 4.420 0.053 0.000 0.229 87 P C 0.126 177.533 177.300 0.179 0.000 1.160 87 P CA 1.765 64.915 63.100 0.084 0.000 0.777 87 P CB -0.251 31.526 31.700 0.130 0.000 0.814 88 Y N -2.770 117.431 120.300 -0.164 0.000 2.535 88 Y HA 0.098 4.560 4.550 -0.146 0.000 0.266 88 Y C 1.515 176.975 175.900 -0.734 0.000 1.088 88 Y CA -0.316 57.631 58.100 -0.255 0.000 1.285 88 Y CB 2.228 40.661 38.460 -0.044 0.000 1.166 88 Y HN -0.317 7.835 8.280 0.083 0.178 0.525 89 E N 1.010 120.933 120.200 -0.463 0.000 2.396 89 E HA -0.480 3.324 4.350 -0.910 0.000 0.200 89 E C 1.828 178.163 176.600 -0.442 0.000 1.023 89 E CA 3.021 59.103 56.400 -0.530 0.000 0.857 89 E CB -0.931 28.708 29.700 -0.101 0.000 0.775 89 E HN 0.585 8.799 8.360 -0.243 0.000 0.525 90 R N -0.049 120.262 120.500 -0.315 0.000 2.139 90 R HA -0.382 3.883 4.340 -0.125 0.000 0.243 90 R C 1.985 178.161 176.300 -0.207 0.000 1.145 90 R CA 3.028 59.011 56.100 -0.196 0.000 0.976 90 R CB -0.298 29.936 30.300 -0.111 0.000 0.866 90 R HN -0.138 7.934 8.270 -0.253 0.046 0.449 91 F N -5.736 114.059 119.950 -0.257 0.000 2.367 91 F HA -0.037 4.362 4.527 -0.213 0.000 0.298 91 F C 1.530 177.210 175.800 -0.200 0.000 1.094 91 F CA 0.881 58.720 58.000 -0.269 0.000 1.409 91 F CB -0.697 38.064 39.000 -0.399 0.000 1.064 91 F HN -0.413 7.501 8.300 -0.629 0.008 0.528 92 I N 0.987 121.267 120.570 -0.484 0.000 2.286 92 I HA -0.492 3.668 4.170 -0.016 0.000 0.245 92 I C 1.395 177.468 176.117 -0.073 0.000 1.104 92 I CA 3.534 64.711 61.300 -0.205 0.000 1.397 92 I CB -0.156 37.675 38.000 -0.281 0.000 1.072 92 I HN -0.695 6.824 8.210 -0.971 0.108 0.417 93 K N -1.903 118.439 120.400 -0.096 0.000 2.404 93 K HA 0.186 4.769 4.320 -0.006 -0.267 0.194 93 K C 0.294 176.882 176.600 -0.021 0.000 1.023 93 K CA 0.747 57.016 56.287 -0.031 0.000 1.094 93 K CB 0.500 32.989 32.500 -0.019 0.000 0.841 93 K HN 0.154 8.298 8.250 -0.176 0.000 0.523 94 G N -4.036 104.746 108.800 -0.029 0.000 2.815 94 G HA2 0.252 4.207 3.960 -0.009 0.000 0.215 94 G HA3 0.252 4.267 3.960 -0.021 -0.068 0.215 94 G C 0.068 174.967 174.900 -0.003 0.000 1.054 94 G CA 0.233 45.325 45.100 -0.014 0.000 0.832 94 G HN -0.690 7.511 8.290 -0.047 0.061 0.557 95 E N -1.432 118.774 120.200 0.009 0.000 2.945 95 E HA 0.132 4.485 4.350 0.005 0.000 0.196 95 E C -0.672 175.945 176.600 0.028 0.000 0.965 95 E CA 0.059 56.468 56.400 0.015 0.000 1.270 95 E CB 1.101 30.807 29.700 0.009 0.000 1.045 95 E HN -0.459 7.908 8.360 0.011 0.000 0.474 96 E N -0.647 119.572 120.200 0.032 0.000 2.926 96 E HA 0.137 4.507 4.350 0.033 0.000 0.232 96 E C -1.280 175.340 176.600 0.034 0.000 1.095 96 E CA 0.469 56.893 56.400 0.040 0.000 1.755 96 E CB 2.929 32.670 29.700 0.069 0.000 2.411 96 E HN -0.331 8.043 8.360 0.023 0.000 1.046 97 D N -1.920 118.498 120.400 0.030 0.000 2.751 97 D HA 0.060 4.714 4.640 0.023 0.000 0.236 97 D C -2.625 173.690 176.300 0.025 0.000 1.196 97 D CA 0.724 54.741 54.000 0.028 0.000 0.741 97 D CB 2.614 43.437 40.800 0.038 0.000 1.474 97 D HN -0.096 8.290 8.370 0.026 0.000 0.452 98 K N 3.902 124.315 120.400 0.021 0.000 2.484 98 K HA 0.482 4.816 4.320 0.024 0.000 0.226 98 K C -1.671 174.940 176.600 0.019 0.000 1.031 98 K CA -2.994 53.306 56.287 0.020 0.000 1.026 98 K CB 0.206 32.715 32.500 0.015 0.000 1.412 98 K HN 0.176 8.438 8.250 0.019 0.000 0.492 99 P HA 0.074 4.500 4.420 0.010 0.000 0.255 99 P C -1.567 175.736 177.300 0.006 0.000 1.248 99 P CA 0.356 63.464 63.100 0.013 0.000 0.807 99 P CB 0.932 32.641 31.700 0.016 0.000 1.150 100 L N -0.881 120.350 121.223 0.014 0.000 2.337 100 L HA 0.425 4.763 4.340 -0.003 0.000 0.269 100 L C -2.128 174.750 176.870 0.013 0.000 1.018 100 L CA -2.983 51.863 54.840 0.011 0.000 0.876 100 L CB -0.156 41.921 42.059 0.029 0.000 1.236 100 L HN -0.530 7.635 8.230 0.022 0.078 0.436 101 P HA 0.361 4.786 4.420 0.009 0.000 0.279 101 P C -1.977 175.326 177.300 0.005 0.000 1.252 101 P CA -1.869 61.234 63.100 0.004 0.000 0.811 101 P CB -0.130 31.569 31.700 -0.002 0.000 1.035 102 P HA 0.020 4.569 4.420 0.016 -0.119 0.242 102 P C -0.902 176.399 177.300 0.001 0.000 1.197 102 P CA 0.382 63.488 63.100 0.010 0.000 0.765 102 P CB 0.526 32.234 31.700 0.014 0.000 0.936 103 I N 1.246 121.813 120.570 -0.005 0.000 2.347 103 I HA -0.065 4.100 4.170 -0.008 0.000 0.294 103 I C -1.203 174.903 176.117 -0.019 0.000 1.090 103 I CA 0.081 61.374 61.300 -0.010 0.000 1.314 103 I CB -0.869 37.125 38.000 -0.010 0.000 1.423 103 I HN -0.527 7.604 8.210 -0.004 0.077 0.503 104 K N 7.951 128.338 120.400 -0.021 0.000 2.800 104 K HA 0.335 4.633 4.320 -0.036 0.000 0.275 104 K C -2.107 174.474 176.600 -0.031 0.000 1.294 104 K CA -1.781 54.486 56.287 -0.033 0.000 1.014 104 K CB 0.277 32.750 32.500 -0.044 0.000 1.380 104 K HN 0.103 8.343 8.250 -0.016 0.000 0.543 105 P HA 0.028 4.436 4.420 -0.020 0.000 0.213 105 P C -0.531 176.751 177.300 -0.030 0.000 1.176 105 P CA 1.253 64.339 63.100 -0.024 0.000 0.894 105 P CB 0.931 32.620 31.700 -0.019 0.000 0.771 106 R N -4.032 116.448 120.500 -0.034 0.000 2.947 106 R HA 0.046 4.359 4.340 -0.045 0.000 0.091 106 R C -0.988 175.286 176.300 -0.043 0.000 0.497 106 R CA -0.269 55.808 56.100 -0.038 0.000 0.291 106 R CB 0.704 30.987 30.300 -0.028 0.000 0.295 106 R HN -0.429 7.822 8.270 -0.032 0.000 0.316 107 K N 0.000 120.378 120.400 -0.036 0.000 2.780 107 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 107 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 107 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 107 K HN 0.000 8.232 8.250 -0.030 0.000 0.543