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 2c7h_18_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMSCVH YKFSSKLNYD TVTFDGLHIS LCDLKKQIMG REKLKAADCD DATA SEQUENCE LQITNAQTKE EYTDDNALIP KNSSVIVRRI PIGGVK 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 P HA -0.025 4.365 4.420 -0.050 0.000 0.223 2 P C -0.368 176.912 177.300 -0.033 0.000 1.151 2 P CA 1.020 64.101 63.100 -0.032 0.000 0.787 2 P CB 0.345 32.036 31.700 -0.015 0.000 0.788 3 L N -5.724 115.485 121.223 -0.022 0.000 2.700 3 L HA 0.231 4.554 4.340 -0.028 0.000 0.234 3 L C 0.886 177.739 176.870 -0.028 0.000 1.156 3 L CA -0.609 54.217 54.840 -0.023 0.000 0.946 3 L CB -1.076 40.976 42.059 -0.012 0.000 1.216 3 L HN -0.345 7.839 8.230 -0.016 0.036 0.493 4 G N 0.197 108.978 108.800 -0.033 0.000 3.717 4 G HA2 0.070 4.014 3.960 -0.027 0.000 0.258 4 G HA3 0.070 4.015 3.960 -0.025 0.000 0.258 4 G C -0.394 174.481 174.900 -0.040 0.000 1.088 4 G CA -0.111 44.971 45.100 -0.031 0.000 1.737 4 G HN -0.373 7.689 8.290 -0.035 0.207 0.648 5 S N -1.860 113.812 115.700 -0.046 0.000 3.380 5 S HA -0.483 3.954 4.470 -0.054 0.000 0.300 5 S C -1.009 173.543 174.600 -0.080 0.000 1.255 5 S CA 1.706 59.873 58.200 -0.054 0.000 0.963 5 S CB -0.768 62.408 63.200 -0.040 0.000 1.106 5 S HN -0.178 8.020 8.310 -0.042 0.086 0.629 6 M N -0.965 118.575 119.600 -0.100 0.000 2.598 6 M HA 0.063 4.451 4.480 -0.155 0.000 0.317 6 M C -0.752 175.404 176.300 -0.240 0.000 1.201 6 M CA -0.426 54.782 55.300 -0.154 0.000 0.971 6 M CB 3.530 36.055 32.600 -0.125 0.000 1.657 6 M HN -0.805 7.380 8.290 -0.085 0.055 0.470 7 S N 2.824 118.262 115.700 -0.438 0.000 2.457 7 S HA 0.283 4.513 4.470 -0.400 0.000 0.289 7 S C -1.268 172.891 174.600 -0.735 0.000 1.163 7 S CA -0.120 57.675 58.200 -0.675 0.000 1.078 7 S CB 1.033 63.559 63.200 -1.124 0.000 0.987 7 S HN 0.248 8.275 8.310 -0.472 0.000 0.482 8 C N 3.804 122.897 119.300 -0.345 0.000 2.396 8 C HA 1.052 5.733 4.460 -0.103 -0.282 0.321 8 C C -1.067 173.975 174.990 0.088 0.000 1.233 8 C CA -2.738 56.210 59.018 -0.117 0.000 1.440 8 C CB 2.676 30.366 27.740 -0.085 0.000 2.110 8 C HN 0.539 8.629 8.230 -0.234 0.000 0.473 9 V N 4.336 124.406 119.914 0.260 0.000 2.435 9 V HA 0.175 4.481 4.120 0.311 0.000 0.290 9 V C -1.126 175.138 176.094 0.283 0.000 1.030 9 V CA -1.435 61.065 62.300 0.334 0.000 0.881 9 V CB 2.220 34.282 31.823 0.399 0.000 0.983 9 V HN 0.728 9.104 8.190 0.309 0.000 0.445 10 H N 8.993 128.171 119.070 0.180 0.000 2.782 10 H HA 0.579 5.484 4.556 0.162 -0.252 0.285 10 H C -0.443 175.098 175.328 0.355 0.000 1.093 10 H CA -0.888 55.249 56.048 0.149 0.000 1.410 10 H CB -0.117 29.569 29.762 -0.127 0.000 1.439 10 H HN 0.367 8.889 8.280 0.403 0.000 0.469 11 Y N 1.186 121.728 120.300 0.404 0.000 2.391 11 Y HA 1.067 6.148 4.550 0.442 -0.266 0.341 11 Y C -2.333 173.749 175.900 0.305 0.000 0.965 11 Y CA -3.098 55.225 58.100 0.371 0.000 1.067 11 Y CB 2.621 41.198 38.460 0.195 0.000 1.199 11 Y HN 0.787 9.032 8.280 0.124 0.109 0.450 12 K N 2.281 122.785 120.400 0.174 0.000 2.270 12 K HA 0.514 4.761 4.320 -0.122 0.000 0.255 12 K C -2.104 174.529 176.600 0.054 0.000 0.936 12 K CA -1.844 54.366 56.287 -0.127 0.000 0.809 12 K CB 3.192 35.292 32.500 -0.666 0.000 1.131 12 K HN 0.534 8.963 8.250 0.300 0.000 0.427 13 F N 3.881 123.835 119.950 0.007 0.000 2.380 13 F HA 0.544 5.364 4.527 0.102 -0.231 0.319 13 F C 1.773 177.571 175.800 -0.004 0.000 1.113 13 F CA -1.188 56.846 58.000 0.058 0.000 1.056 13 F CB 2.718 41.770 39.000 0.086 0.000 1.289 13 F HN 0.624 9.048 8.300 0.206 0.000 0.515 14 S N 3.230 119.124 115.700 0.323 0.000 2.400 14 S HA -0.243 4.279 4.470 0.088 0.000 0.232 14 S C 0.664 175.373 174.600 0.182 0.000 1.025 14 S CA 3.721 62.042 58.200 0.201 0.000 0.993 14 S CB -0.306 63.015 63.200 0.202 0.000 0.808 14 S HN 0.236 8.693 8.310 0.245 0.000 0.478 15 S N -1.069 114.780 115.700 0.248 0.000 2.562 15 S HA 0.078 4.580 4.470 0.052 0.000 0.221 15 S C -0.846 173.779 174.600 0.041 0.000 0.975 15 S CA 0.905 59.151 58.200 0.077 0.000 0.918 15 S CB 0.438 63.611 63.200 -0.045 0.000 0.772 15 S HN 0.086 8.670 8.310 0.490 0.020 0.531 16 K N 1.046 121.489 120.400 0.073 0.000 2.156 16 K HA 0.116 4.428 4.320 -0.012 0.000 0.254 16 K C -1.392 175.181 176.600 -0.045 0.000 0.950 16 K CA -0.732 55.557 56.287 0.003 0.000 0.849 16 K CB 1.306 33.804 32.500 -0.003 0.000 1.100 16 K HN -0.394 7.736 8.250 0.145 0.206 0.434 17 L N 1.640 122.828 121.223 -0.059 0.000 2.200 17 L HA -0.020 4.273 4.340 -0.079 0.000 0.200 17 L C -0.577 176.217 176.870 -0.126 0.000 1.072 17 L CA 1.061 55.856 54.840 -0.075 0.000 0.787 17 L CB 0.837 42.873 42.059 -0.037 0.000 0.957 17 L HN 0.270 8.473 8.230 -0.044 0.000 0.459 18 N N -2.861 115.783 118.700 -0.092 0.000 2.489 18 N HA 0.049 4.763 4.740 -0.043 0.000 0.284 18 N C -1.608 173.838 175.510 -0.108 0.000 1.158 18 N CA -0.688 52.327 53.050 -0.058 0.000 0.965 18 N CB 1.277 39.775 38.487 0.018 0.000 1.195 18 N HN -0.529 7.812 8.380 -0.066 0.000 0.506 19 Y N -0.914 119.394 120.300 0.014 0.000 2.359 19 Y HA -0.199 4.435 4.550 -0.063 -0.122 0.330 19 Y C 0.264 176.082 175.900 -0.135 0.000 1.143 19 Y CA 0.878 58.968 58.100 -0.017 0.000 1.318 19 Y CB 0.584 39.128 38.460 0.140 0.000 1.234 19 Y HN 0.127 8.595 8.280 0.312 0.000 0.522 20 D N 3.137 123.384 120.400 -0.256 0.000 2.466 20 D HA 0.306 4.803 4.640 -0.238 0.000 0.262 20 D C -1.268 174.757 176.300 -0.457 0.000 1.177 20 D CA -1.470 52.255 54.000 -0.460 0.000 1.035 20 D CB 3.432 43.720 40.800 -0.853 0.000 1.105 20 D HN 0.704 8.731 8.370 -0.382 0.114 0.551 21 T N -2.688 111.713 114.554 -0.255 0.000 2.928 21 T HA 0.670 5.250 4.350 -0.055 -0.263 0.296 21 T C -1.240 173.597 174.700 0.228 0.000 1.000 21 T CA -1.131 60.926 62.100 -0.072 0.000 0.989 21 T CB 2.534 71.263 68.868 -0.233 0.000 1.005 21 T HN 0.144 8.273 8.240 -0.186 0.000 0.442 22 V N 5.598 125.736 119.914 0.373 0.000 2.513 22 V HA 0.381 4.668 4.120 0.278 0.000 0.299 22 V C -1.936 174.312 176.094 0.256 0.000 1.035 22 V CA -1.897 60.600 62.300 0.328 0.000 0.889 22 V CB 4.163 36.138 31.823 0.253 0.000 0.988 22 V HN 0.507 8.927 8.190 0.384 0.000 0.440 23 T N 6.422 121.086 114.554 0.184 0.000 2.823 23 T HA 1.053 5.639 4.350 -0.058 -0.271 0.279 23 T C -0.748 174.056 174.700 0.175 0.000 0.998 23 T CA -1.899 60.242 62.100 0.068 0.000 0.994 23 T CB 1.661 70.526 68.868 -0.006 0.000 0.960 23 T HN -0.191 8.148 8.240 0.166 0.000 0.448 24 F N -1.363 118.594 119.950 0.011 0.000 2.789 24 F HA 0.350 4.879 4.527 0.003 0.000 0.319 24 F C -2.780 173.020 175.800 0.000 0.000 1.168 24 F CA -1.718 56.285 58.000 0.004 0.000 0.934 24 F CB 1.276 40.278 39.000 0.003 0.000 1.375 24 F HN 0.591 8.549 8.300 -0.571 0.000 0.480 25 D N -0.801 119.714 120.400 0.192 0.000 2.217 25 D HA 0.091 4.706 4.640 -0.042 0.000 0.248 25 D C 0.082 176.506 176.300 0.206 0.000 1.008 25 D CA 0.098 54.149 54.000 0.084 0.000 0.914 25 D CB 1.812 42.651 40.800 0.065 0.000 1.182 25 D HN -0.008 8.542 8.370 0.299 0.000 0.451 26 G N -0.409 108.442 108.800 0.085 0.000 2.662 26 G HA2 -0.221 3.836 3.960 0.162 0.000 0.686 26 G HA3 -0.221 3.750 3.960 0.019 0.000 0.686 26 G C -0.171 174.783 174.900 0.091 0.000 1.271 26 G CA -0.655 44.502 45.100 0.096 0.000 0.816 26 G HN 0.009 8.302 8.290 0.004 0.000 0.608 27 L N 0.495 121.677 121.223 -0.068 0.000 2.156 27 L HA -0.155 4.151 4.340 -0.057 0.000 0.208 27 L C -0.846 176.105 176.870 0.135 0.000 1.095 27 L CA 2.182 56.956 54.840 -0.109 0.000 0.770 27 L CB 0.351 42.212 42.059 -0.331 0.000 0.914 27 L HN 0.319 8.449 8.230 -0.168 0.000 0.439 28 H N -9.365 109.877 119.070 0.286 0.000 2.928 28 H HA 0.492 5.300 4.556 0.243 -0.106 0.371 28 H C -1.815 173.445 175.328 -0.113 0.000 1.186 28 H CA -3.177 52.954 56.048 0.137 0.000 1.134 28 H CB 2.697 32.464 29.762 0.007 0.000 1.824 28 H HN -0.785 7.427 8.280 -0.065 0.028 0.554 29 I N -0.452 119.934 120.570 -0.307 0.000 2.466 29 I HA 0.349 4.354 4.170 -0.275 0.000 0.289 29 I C -1.678 174.232 176.117 -0.346 0.000 1.026 29 I CA -2.181 58.822 61.300 -0.494 0.000 1.078 29 I CB 3.921 41.246 38.000 -1.125 0.000 1.249 29 I HN 0.688 8.596 8.210 -0.302 0.121 0.429 30 S N 8.174 123.729 115.700 -0.242 0.000 2.558 30 S HA -0.094 4.392 4.470 -0.244 -0.162 0.288 30 S C 1.204 175.667 174.600 -0.228 0.000 1.318 30 S CA 0.465 58.534 58.200 -0.218 0.000 1.056 30 S CB 0.665 63.777 63.200 -0.146 0.000 0.853 30 S HN 0.523 8.723 8.310 -0.182 0.000 0.505 31 L N 9.007 130.097 121.223 -0.222 0.000 2.127 31 L HA -0.227 3.979 4.340 -0.223 0.000 0.211 31 L C 1.312 178.103 176.870 -0.132 0.000 1.089 31 L CA 2.807 57.534 54.840 -0.189 0.000 0.757 31 L CB -0.082 41.885 42.059 -0.152 0.000 0.899 31 L HN 1.245 9.223 8.230 -0.228 0.114 0.434 32 C N -1.459 117.775 119.300 -0.109 0.000 2.413 32 C HA -0.391 4.251 4.460 -0.063 -0.220 0.276 32 C C 1.573 176.512 174.990 -0.084 0.000 1.236 32 C CA 4.815 63.786 59.018 -0.079 0.000 1.735 32 C CB -0.414 27.287 27.740 -0.064 0.000 2.031 32 C HN 0.345 8.431 8.230 -0.114 0.075 0.474 33 D N -0.676 119.660 120.400 -0.106 0.000 2.123 33 D HA -0.148 4.449 4.640 -0.072 0.000 0.200 33 D C 2.009 178.234 176.300 -0.124 0.000 0.976 33 D CA 3.114 57.053 54.000 -0.101 0.000 0.831 33 D CB 0.319 41.054 40.800 -0.109 0.000 0.974 33 D HN -0.588 7.610 8.370 -0.122 0.099 0.469 34 L N 0.337 121.453 121.223 -0.178 0.000 2.012 34 L HA -0.322 3.884 4.340 -0.224 0.000 0.210 34 L C 1.742 178.515 176.870 -0.162 0.000 1.073 34 L CA 3.562 58.277 54.840 -0.209 0.000 0.748 34 L CB -0.520 41.382 42.059 -0.262 0.000 0.891 34 L HN 0.301 8.307 8.230 -0.195 0.107 0.431 35 K N -1.444 118.883 120.400 -0.123 0.000 2.057 35 K HA -0.411 3.855 4.320 -0.091 0.000 0.206 35 K C 2.261 178.830 176.600 -0.051 0.000 1.050 35 K CA 3.953 60.192 56.287 -0.081 0.000 0.935 35 K CB -0.312 32.155 32.500 -0.054 0.000 0.715 35 K HN 0.356 8.420 8.250 -0.123 0.112 0.439 36 K N -0.816 119.554 120.400 -0.050 0.000 2.097 36 K HA -0.299 4.011 4.320 -0.017 0.000 0.206 36 K C 2.712 179.296 176.600 -0.027 0.000 1.049 36 K CA 3.018 59.286 56.287 -0.030 0.000 0.933 36 K CB -0.855 31.627 32.500 -0.030 0.000 0.717 36 K HN -0.466 7.746 8.250 -0.063 0.000 0.442 37 Q N -0.609 119.164 119.800 -0.046 0.000 2.050 37 Q HA -0.266 4.067 4.340 -0.011 0.000 0.202 37 Q C 2.694 178.679 176.000 -0.024 0.000 0.980 37 Q CA 2.825 58.609 55.803 -0.032 0.000 0.840 37 Q CB -0.165 28.545 28.738 -0.047 0.000 0.898 37 Q HN -0.146 7.991 8.270 -0.068 0.092 0.424 38 I N 0.064 120.598 120.570 -0.060 0.000 2.252 38 I HA -0.454 3.712 4.170 -0.006 0.000 0.245 38 I C 2.374 178.519 176.117 0.046 0.000 1.102 38 I CA 4.042 65.326 61.300 -0.027 0.000 1.385 38 I CB -0.059 37.881 38.000 -0.099 0.000 1.064 38 I HN -0.166 7.988 8.210 -0.094 0.000 0.414 39 M N -0.845 118.777 119.600 0.037 0.000 2.175 39 M HA -0.438 4.082 4.480 0.067 0.000 0.264 39 M C 2.487 178.802 176.300 0.025 0.000 1.063 39 M CA 4.456 59.783 55.300 0.045 0.000 1.119 39 M CB -0.207 32.416 32.600 0.038 0.000 1.377 39 M HN 0.727 8.914 8.290 0.012 0.111 0.415 40 G N -2.128 106.682 108.800 0.016 0.000 2.408 40 G HA2 -0.337 3.629 3.960 0.011 0.000 0.217 40 G HA3 -0.337 3.629 3.960 0.011 0.000 0.217 40 G C 0.410 175.321 174.900 0.018 0.000 1.150 40 G CA 1.534 46.642 45.100 0.013 0.000 0.776 40 G HN -0.064 8.233 8.290 0.011 0.000 0.542 41 R N 0.906 121.424 120.500 0.029 0.000 2.066 41 R HA -0.261 4.100 4.340 0.035 0.000 0.232 41 R C 1.428 177.747 176.300 0.031 0.000 1.131 41 R CA 2.679 58.803 56.100 0.040 0.000 0.955 41 R CB 0.144 30.487 30.300 0.071 0.000 0.851 41 R HN -0.414 7.770 8.270 0.028 0.103 0.432 42 E N -3.684 116.531 120.200 0.026 0.000 2.451 42 E HA 0.088 4.433 4.350 -0.007 0.000 0.194 42 E C -1.464 175.120 176.600 -0.028 0.000 1.027 42 E CA -0.343 56.052 56.400 -0.009 0.000 0.914 42 E CB 0.275 29.950 29.700 -0.041 0.000 1.054 42 E HN -0.178 8.205 8.360 0.038 0.000 0.461 43 K N -6.483 113.912 120.400 -0.008 0.000 3.129 43 K HA -0.409 3.910 4.320 -0.002 0.000 0.273 43 K C -0.995 175.598 176.600 -0.012 0.000 1.123 43 K CA 0.177 56.459 56.287 -0.009 0.000 0.800 43 K CB -3.517 28.974 32.500 -0.015 0.000 1.238 43 K HN -0.437 7.625 8.250 0.004 0.191 0.492 44 L N -0.549 120.672 121.223 -0.003 0.000 2.410 44 L HA -0.125 4.209 4.340 -0.011 0.000 0.273 44 L C 0.365 177.244 176.870 0.015 0.000 1.152 44 L CA -0.022 54.823 54.840 0.008 0.000 0.855 44 L CB 0.487 42.573 42.059 0.045 0.000 1.129 44 L HN -0.112 8.006 8.230 0.005 0.114 0.463 45 K N 2.078 122.486 120.400 0.013 0.000 2.294 45 K HA 0.007 4.333 4.320 0.009 0.000 0.288 45 K C 0.254 176.866 176.600 0.020 0.000 1.072 45 K CA 0.269 56.564 56.287 0.013 0.000 0.960 45 K CB -0.736 31.770 32.500 0.009 0.000 1.043 45 K HN 0.297 8.553 8.250 0.010 0.000 0.455 46 A N 4.370 127.200 122.820 0.017 0.000 2.206 46 A HA -0.017 4.439 4.320 0.023 -0.122 0.211 46 A C -0.489 177.102 177.584 0.012 0.000 1.158 46 A CA 1.865 53.912 52.037 0.016 0.000 0.761 46 A CB -0.116 18.891 19.000 0.012 0.000 0.801 46 A HN -0.099 8.059 8.150 0.013 0.000 0.473 47 A N -3.968 118.859 122.820 0.010 0.000 2.308 47 A HA 0.127 4.451 4.320 0.007 0.000 0.217 47 A C -0.545 177.045 177.584 0.010 0.000 1.216 47 A CA 0.521 52.563 52.037 0.008 0.000 0.864 47 A CB -0.275 18.729 19.000 0.006 0.000 0.902 47 A HN -0.041 8.057 8.150 0.010 0.059 0.499 48 D N -1.459 118.949 120.400 0.013 0.000 2.597 48 D HA 0.194 4.841 4.640 0.012 0.000 0.261 48 D C -0.533 175.778 176.300 0.020 0.000 1.023 48 D CA 0.628 54.637 54.000 0.015 0.000 0.927 48 D CB 2.205 43.015 40.800 0.015 0.000 1.168 48 D HN -0.393 7.802 8.370 0.015 0.184 0.491 49 C N -3.045 116.271 119.300 0.026 0.000 3.044 49 C HA 0.555 5.154 4.460 0.028 -0.123 0.315 49 C C -2.304 172.705 174.990 0.031 0.000 1.320 49 C CA -2.885 56.153 59.018 0.033 0.000 1.582 49 C CB 3.688 31.459 27.740 0.051 0.000 2.039 49 C HN -0.343 7.903 8.230 0.026 0.000 0.466 50 D N -1.671 118.747 120.400 0.030 0.000 2.414 50 D HA 0.304 4.956 4.640 0.020 0.000 0.241 50 D C -1.578 174.739 176.300 0.028 0.000 1.008 50 D CA -1.318 52.695 54.000 0.022 0.000 1.001 50 D CB 4.067 44.873 40.800 0.011 0.000 1.277 50 D HN 0.711 8.984 8.370 0.031 0.116 0.538 51 L N 0.846 122.078 121.223 0.015 0.000 2.313 51 L HA 0.399 4.845 4.340 0.014 -0.097 0.283 51 L C -1.607 175.247 176.870 -0.027 0.000 1.013 51 L CA -0.907 53.933 54.840 0.000 0.000 0.816 51 L CB 2.330 44.393 42.059 0.008 0.000 1.236 51 L HN 0.195 8.429 8.230 0.007 0.000 0.419 52 Q N 7.572 127.342 119.800 -0.049 0.000 2.394 52 Q HA 0.313 4.647 4.340 -0.010 0.000 0.259 52 Q C -1.643 174.324 176.000 -0.055 0.000 1.021 52 Q CA -1.380 54.401 55.803 -0.037 0.000 0.805 52 Q CB 2.271 30.989 28.738 -0.032 0.000 1.226 52 Q HN 1.122 9.246 8.270 -0.070 0.103 0.476 53 I N 8.995 129.569 120.570 0.007 0.000 2.331 53 I HA 0.608 4.932 4.170 -0.030 -0.171 0.292 53 I C -0.943 175.236 176.117 0.104 0.000 0.998 53 I CA -1.224 60.108 61.300 0.052 0.000 1.267 53 I CB 1.243 39.296 38.000 0.088 0.000 1.386 53 I HN -0.108 8.129 8.210 0.046 0.000 0.476 54 T N 10.400 124.971 114.554 0.028 0.000 2.829 54 T HA 0.448 4.852 4.350 -0.202 -0.175 0.280 54 T C -1.202 173.501 174.700 0.005 0.000 0.999 54 T CA -1.051 61.010 62.100 -0.065 0.000 0.983 54 T CB 1.791 70.619 68.868 -0.067 0.000 0.968 54 T HN 1.093 9.234 8.240 0.018 0.110 0.446 55 N N 5.821 124.473 118.700 -0.080 0.000 2.492 55 N HA -0.266 4.583 4.740 0.183 0.000 0.262 55 N C 0.145 175.687 175.510 0.054 0.000 1.202 55 N CA 1.124 54.208 53.050 0.057 0.000 0.926 55 N CB 1.565 40.058 38.487 0.010 0.000 1.078 55 N HN 0.732 8.798 8.380 -0.318 0.123 0.454 56 A N 5.100 127.989 122.820 0.114 0.000 2.072 56 A HA -0.021 4.360 4.320 0.102 0.000 0.216 56 A C 0.625 178.254 177.584 0.075 0.000 1.156 56 A CA 2.095 54.206 52.037 0.122 0.000 0.701 56 A CB 0.154 19.294 19.000 0.234 0.000 0.816 56 A HN 0.462 8.701 8.150 0.149 0.000 0.458 57 Q N -3.818 116.015 119.800 0.055 0.000 2.287 57 Q HA -0.003 4.356 4.340 0.032 0.000 0.201 57 Q C 2.131 178.141 176.000 0.017 0.000 0.946 57 Q CA 1.871 57.694 55.803 0.033 0.000 0.868 57 Q CB 1.130 29.885 28.738 0.028 0.000 0.967 57 Q HN -0.128 8.429 8.270 0.066 -0.247 0.516 58 T N -4.842 109.718 114.554 0.011 0.000 3.037 58 T HA 0.005 4.353 4.350 -0.005 0.000 0.252 58 T C 0.220 174.897 174.700 -0.038 0.000 1.073 58 T CA 0.187 62.281 62.100 -0.010 0.000 1.091 58 T CB 1.394 70.257 68.868 -0.009 0.000 0.935 58 T HN 0.013 8.696 8.240 0.022 -0.430 0.488 59 K N -3.386 116.986 120.400 -0.047 0.000 3.281 59 K HA -0.386 4.171 4.320 -0.062 -0.274 0.295 59 K C -0.961 175.554 176.600 -0.142 0.000 1.233 59 K CA 0.662 56.907 56.287 -0.071 0.000 0.866 59 K CB -2.665 29.809 32.500 -0.044 0.000 1.265 59 K HN -0.189 7.923 8.250 -0.025 0.123 0.482 60 E N 1.056 121.125 120.200 -0.218 0.000 2.328 60 E HA -0.147 4.050 4.350 -0.255 0.000 0.265 60 E C -0.831 175.410 176.600 -0.599 0.000 1.057 60 E CA -0.140 56.037 56.400 -0.372 0.000 0.916 60 E CB 0.604 30.042 29.700 -0.437 0.000 0.993 60 E HN -0.602 7.599 8.360 -0.171 0.056 0.446 61 E N 6.906 126.862 120.200 -0.407 0.000 2.167 61 E HA 0.122 4.382 4.350 -0.343 -0.116 0.284 61 E C -0.691 175.716 176.600 -0.321 0.000 1.016 61 E CA -0.507 55.693 56.400 -0.332 0.000 0.817 61 E CB 0.953 30.559 29.700 -0.156 0.000 1.080 61 E HN 0.389 8.584 8.360 -0.275 0.000 0.397 62 Y N 7.644 127.925 120.300 -0.032 0.000 2.535 62 Y HA 0.081 4.610 4.550 -0.036 0.000 0.349 62 Y C 0.218 176.093 175.900 -0.042 0.000 0.992 62 Y CA -1.059 57.017 58.100 -0.039 0.000 1.248 62 Y CB -1.196 37.236 38.460 -0.048 0.000 1.124 62 Y HN 0.908 8.962 8.280 -0.205 0.103 0.520 63 T N 0.303 114.906 114.554 0.081 0.000 3.015 63 T HA 0.019 4.386 4.350 0.028 0.000 0.250 63 T C -0.649 174.069 174.700 0.029 0.000 1.057 63 T CA 0.046 62.167 62.100 0.035 0.000 1.066 63 T CB 0.903 69.776 68.868 0.007 0.000 0.959 63 T HN -0.197 8.086 8.240 0.072 0.000 0.488 64 D N 1.860 122.283 120.400 0.037 0.000 2.177 64 D HA 0.090 4.733 4.640 0.005 0.000 0.247 64 D C 0.023 176.322 176.300 -0.001 0.000 1.063 64 D CA -0.250 53.758 54.000 0.013 0.000 0.867 64 D CB 2.165 42.971 40.800 0.009 0.000 1.168 64 D HN -0.500 7.907 8.370 0.063 0.000 0.445 65 D N 4.183 124.572 120.400 -0.018 0.000 2.309 65 D HA -0.197 4.416 4.640 -0.046 0.000 0.212 65 D C 0.844 177.107 176.300 -0.061 0.000 0.968 65 D CA 2.870 56.846 54.000 -0.040 0.000 0.882 65 D CB 0.145 40.922 40.800 -0.038 0.000 0.918 65 D HN 0.495 8.856 8.370 -0.014 0.000 0.503 66 N N -2.051 116.619 118.700 -0.049 0.000 2.515 66 N HA -0.153 4.544 4.740 -0.072 0.000 0.185 66 N C 0.036 175.493 175.510 -0.089 0.000 1.109 66 N CA 1.044 54.056 53.050 -0.063 0.000 0.903 66 N CB 0.539 39.000 38.487 -0.043 0.000 0.969 66 N HN -0.384 8.253 8.380 -0.032 -0.276 0.450 67 A N 0.202 122.973 122.820 -0.083 0.000 2.425 67 A HA 0.015 4.284 4.320 -0.085 0.000 0.242 67 A C -1.758 175.657 177.584 -0.281 0.000 1.077 67 A CA 0.400 52.364 52.037 -0.123 0.000 0.781 67 A CB 1.054 20.053 19.000 -0.003 0.000 1.020 67 A HN -0.150 7.787 8.150 -0.053 0.180 0.494 68 L N -2.204 118.791 121.223 -0.379 0.000 2.346 68 L HA 0.750 4.998 4.340 -0.375 -0.133 0.276 68 L C -1.573 174.983 176.870 -0.524 0.000 1.006 68 L CA -0.738 53.849 54.840 -0.421 0.000 0.817 68 L CB 2.889 44.680 42.059 -0.446 0.000 1.272 68 L HN -0.053 7.978 8.230 -0.332 0.000 0.421 69 I N 0.194 120.513 120.570 -0.419 0.000 2.382 69 I HA 0.471 4.449 4.170 -0.319 0.000 0.286 69 I C -2.162 173.921 176.117 -0.056 0.000 1.002 69 I CA -3.521 57.600 61.300 -0.298 0.000 1.135 69 I CB 2.437 40.270 38.000 -0.278 0.000 1.288 69 I HN 0.993 8.858 8.210 -0.380 0.118 0.448 70 P HA 0.506 5.312 4.420 0.351 -0.176 0.277 70 P C 0.655 178.123 177.300 0.279 0.000 1.240 70 P CA -1.215 62.035 63.100 0.249 0.000 0.798 70 P CB 0.997 32.827 31.700 0.217 0.000 0.979 71 K N 0.198 120.817 120.400 0.366 0.000 2.442 71 K HA -0.277 4.264 4.320 0.369 0.000 0.198 71 K C 1.516 178.206 176.600 0.151 0.000 1.042 71 K CA 2.270 58.719 56.287 0.269 0.000 0.958 71 K CB -0.812 31.710 32.500 0.037 0.000 0.766 71 K HN 0.544 9.025 8.250 0.385 0.000 0.474 72 N N -3.245 115.528 118.700 0.120 0.000 2.398 72 N HA -0.050 4.722 4.740 0.053 0.000 0.188 72 N C -0.654 174.896 175.510 0.067 0.000 1.122 72 N CA 0.093 53.186 53.050 0.071 0.000 0.866 72 N CB -0.266 38.252 38.487 0.050 0.000 0.970 72 N HN 0.257 8.632 8.380 0.141 0.090 0.462 73 S N 1.144 116.906 115.700 0.105 0.000 2.509 73 S HA 0.234 4.740 4.470 0.061 0.000 0.297 73 S C -1.094 173.569 174.600 0.105 0.000 1.118 73 S CA -0.373 57.885 58.200 0.096 0.000 1.074 73 S CB 2.380 65.657 63.200 0.129 0.000 1.038 73 S HN -0.373 7.843 8.310 0.142 0.179 0.498 74 S N 3.851 119.580 115.700 0.048 0.000 2.442 74 S HA 0.656 5.353 4.470 0.111 -0.161 0.297 74 S C -0.840 173.863 174.600 0.170 0.000 1.131 74 S CA -0.913 57.304 58.200 0.029 0.000 1.092 74 S CB 1.152 64.169 63.200 -0.305 0.000 0.998 74 S HN 0.359 8.681 8.310 0.021 0.000 0.478 75 V N 0.204 120.294 119.914 0.294 0.000 2.960 75 V HA 0.561 4.921 4.120 0.245 -0.093 0.315 75 V C -2.282 174.007 176.094 0.326 0.000 1.087 75 V CA -2.660 59.815 62.300 0.291 0.000 0.982 75 V CB 3.061 35.041 31.823 0.261 0.000 1.039 75 V HN 0.873 9.272 8.190 0.348 0.000 0.437 76 I N 0.803 121.488 120.570 0.192 0.000 2.359 76 I HA 0.567 4.970 4.170 0.091 -0.179 0.294 76 I C -0.700 175.409 176.117 -0.014 0.000 0.987 76 I CA -2.993 58.357 61.300 0.084 0.000 1.225 76 I CB 0.477 38.495 38.000 0.029 0.000 1.366 76 I HN 1.077 9.261 8.210 0.157 0.121 0.466 77 V N 7.216 127.043 119.914 -0.144 0.000 2.334 77 V HA 0.245 4.203 4.120 -0.271 0.000 0.281 77 V C -2.092 173.524 176.094 -0.798 0.000 1.016 77 V CA -1.305 60.737 62.300 -0.429 0.000 0.832 77 V CB 0.513 32.052 31.823 -0.472 0.000 0.999 77 V HN 1.114 9.128 8.190 -0.107 0.112 0.439 78 R N 6.960 127.165 120.500 -0.491 0.000 2.445 78 R HA 0.608 4.755 4.340 -0.321 0.000 0.308 78 R C -1.706 174.474 176.300 -0.200 0.000 0.961 78 R CA -2.642 53.268 56.100 -0.318 0.000 0.862 78 R CB 3.933 34.154 30.300 -0.131 0.000 1.144 78 R HN 0.740 8.713 8.270 -0.320 0.105 0.447 79 R N 7.161 127.667 120.500 0.010 0.000 2.234 79 R HA 0.125 4.640 4.340 0.108 -0.110 0.324 79 R C -0.729 175.615 176.300 0.074 0.000 1.054 79 R CA 0.160 56.344 56.100 0.141 0.000 0.912 79 R CB 0.373 30.867 30.300 0.324 0.000 1.030 79 R HN 0.415 8.757 8.270 0.119 0.000 0.455 80 I N 2.769 123.366 120.570 0.044 0.000 2.646 80 I HA 0.633 4.822 4.170 0.033 0.000 0.299 80 I C -2.572 173.563 176.117 0.030 0.000 1.036 80 I CA -3.980 57.337 61.300 0.029 0.000 1.074 80 I CB 2.427 40.432 38.000 0.009 0.000 1.258 80 I HN 0.701 8.937 8.210 0.042 0.000 0.430 81 P HA 0.143 4.577 4.420 0.025 0.000 0.271 81 P C -0.018 177.291 177.300 0.015 0.000 1.216 81 P CA -0.554 62.559 63.100 0.021 0.000 0.771 81 P CB 0.687 32.397 31.700 0.017 0.000 0.864 82 I N -3.377 117.201 120.570 0.014 0.000 2.353 82 I HA -0.254 3.921 4.170 0.008 0.000 0.248 82 I C 1.283 177.405 176.117 0.007 0.000 1.119 82 I CA 1.545 62.850 61.300 0.009 0.000 1.417 82 I CB 0.225 38.230 38.000 0.009 0.000 1.078 82 I HN -0.215 8.004 8.210 0.016 0.000 0.421 83 G N 0.619 109.423 108.800 0.008 0.000 4.861 83 G HA2 -0.508 3.455 3.960 0.005 0.000 0.226 83 G HA3 -0.508 3.456 3.960 0.006 0.000 0.226 83 G C 0.018 174.920 174.900 0.004 0.000 1.350 83 G CA 1.284 46.387 45.100 0.006 0.000 1.018 83 G HN 0.280 8.562 8.290 0.009 0.013 0.712 84 G N -0.324 108.478 108.800 0.003 0.000 3.430 84 G HA2 0.276 4.237 3.960 0.002 0.000 0.222 84 G HA3 0.276 4.237 3.960 0.002 0.000 0.222 84 G C -1.031 173.870 174.900 0.002 0.000 1.102 84 G CA -0.180 44.922 45.100 0.002 0.000 0.927 84 G HN 0.163 8.375 8.290 0.003 0.080 0.597 85 V N -0.628 119.288 119.914 0.002 0.000 2.352 85 V HA 0.082 4.202 4.120 0.000 0.000 0.253 85 V C -1.216 174.878 176.094 0.001 0.000 1.083 85 V CA 0.006 62.306 62.300 0.001 0.000 0.993 85 V CB -1.375 30.448 31.823 0.000 0.000 1.111 85 V HN -0.444 7.638 8.190 0.003 0.110 0.490 86 K N 0.000 120.400 120.400 0.000 0.000 2.780 86 K HA 0.000 4.320 4.320 0.000 0.000 0.191 86 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 86 K CB 0.000 32.500 32.500 0.000 0.000 1.064 86 K HN 0.000 8.250 8.250 -0.000 0.000 0.543