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 1ot4_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPGMEHSP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT HPITGSVTFK DATA SEQUENCE VK 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 H HA 0.000 4.586 4.556 0.049 0.000 0.296 1 H C 0.000 175.372 175.328 0.073 0.000 0.993 1 H CA 0.000 56.081 56.048 0.054 0.000 1.023 1 H CB 0.000 29.790 29.762 0.046 0.000 1.292 2 P HA 0.217 4.707 4.420 0.116 0.000 0.276 2 P C -1.710 175.715 177.300 0.208 0.000 1.235 2 P CA -0.072 63.118 63.100 0.150 0.000 0.772 2 P CB 0.575 32.347 31.700 0.120 0.000 0.871 3 K N 1.237 121.771 120.400 0.222 0.000 2.532 3 K HA 0.191 4.889 4.320 0.629 0.000 0.265 3 K C -1.162 175.577 176.600 0.232 0.000 0.948 3 K CA -1.412 55.092 56.287 0.363 0.000 0.842 3 K CB 1.538 34.222 32.500 0.307 0.000 1.392 3 K HN -0.171 8.170 8.250 0.151 0.000 0.436 4 L N -2.162 119.161 121.223 0.168 0.000 2.473 4 L HA 0.007 4.438 4.340 0.152 0.000 0.280 4 L C 0.576 177.366 176.870 -0.132 0.000 1.266 4 L CA -0.122 54.693 54.840 -0.041 0.000 0.824 4 L CB -0.533 41.303 42.059 -0.373 0.000 1.091 4 L HN 0.009 8.413 8.230 0.289 0.000 0.534 5 V N -1.236 118.572 119.914 -0.177 0.000 2.220 5 V HA -0.339 3.734 4.120 -0.077 0.000 0.242 5 V C 0.218 176.184 176.094 -0.212 0.000 1.041 5 V CA 2.943 65.150 62.300 -0.155 0.000 0.990 5 V CB 0.406 32.155 31.823 -0.124 0.000 0.634 5 V HN 0.214 8.319 8.190 -0.143 0.000 0.452 6 S N -5.214 110.292 115.700 -0.323 0.000 2.546 6 S HA 0.259 4.597 4.470 -0.220 0.000 0.274 6 S C -2.370 172.018 174.600 -0.354 0.000 1.121 6 S CA -0.661 57.377 58.200 -0.270 0.000 0.887 6 S CB 2.242 65.324 63.200 -0.196 0.000 1.094 6 S HN -0.676 7.375 8.310 -0.432 0.000 0.474 7 S N 0.777 116.318 115.700 -0.265 0.000 2.588 7 S HA 0.291 4.653 4.470 -0.180 0.000 0.269 7 S C -1.705 172.825 174.600 -0.118 0.000 1.157 7 S CA -0.672 57.384 58.200 -0.240 0.000 0.824 7 S CB 2.450 65.404 63.200 -0.410 0.000 1.126 7 S HN 0.165 8.357 8.310 -0.198 0.000 0.464 8 T N 1.660 116.169 114.554 -0.074 0.000 3.732 8 T HA 0.575 4.902 4.350 -0.038 0.000 0.234 8 T C -0.898 173.781 174.700 -0.035 0.000 1.146 8 T CA -2.567 59.507 62.100 -0.042 0.000 1.454 8 T CB 0.354 69.204 68.868 -0.030 0.000 0.910 8 T HN 0.514 8.542 8.240 -0.076 0.167 0.640 9 P HA 0.033 4.449 4.420 -0.007 0.000 0.209 9 P C -1.102 176.184 177.300 -0.025 0.000 1.203 9 P CA 1.527 64.636 63.100 0.015 0.000 0.916 9 P CB 0.473 32.240 31.700 0.112 0.000 0.763 10 A N -5.358 117.489 122.820 0.046 0.000 2.904 10 A HA 0.040 4.333 4.320 -0.045 0.000 0.213 10 A C -2.180 175.497 177.584 0.154 0.000 1.506 10 A CA 0.090 52.140 52.037 0.021 0.000 1.486 10 A CB -0.455 18.433 19.000 -0.187 0.000 1.093 10 A HN -0.442 7.775 8.150 0.111 0.000 0.805 11 E N 1.336 121.608 120.200 0.120 0.000 2.918 11 E HA -0.362 4.088 4.350 0.167 0.000 0.232 11 E C 0.774 177.450 176.600 0.127 0.000 1.073 11 E CA 1.508 57.986 56.400 0.130 0.000 0.949 11 E CB -0.716 29.038 29.700 0.090 0.000 0.937 11 E HN 0.248 8.656 8.360 0.081 0.000 0.536 12 G N 4.048 112.943 108.800 0.159 0.000 2.422 12 G HA2 -0.437 3.732 3.960 0.154 0.000 0.301 12 G HA3 -0.437 3.586 3.960 0.105 0.000 0.301 12 G C -0.427 174.560 174.900 0.145 0.000 0.981 12 G CA 0.718 45.904 45.100 0.142 0.000 0.994 12 G HN 0.226 8.626 8.290 0.182 0.000 0.514 13 S N 0.252 116.068 115.700 0.193 0.000 2.686 13 S HA -0.163 4.360 4.470 0.088 0.000 0.324 13 S C -0.355 174.359 174.600 0.189 0.000 1.172 13 S CA 0.308 58.592 58.200 0.140 0.000 1.127 13 S CB 0.131 63.360 63.200 0.049 0.000 1.338 13 S HN 0.025 8.383 8.310 0.257 0.106 0.547 14 E N 7.892 128.170 120.200 0.130 0.000 2.151 14 E HA 0.110 4.700 4.350 0.173 -0.137 0.275 14 E C -0.560 176.091 176.600 0.086 0.000 0.936 14 E CA -0.411 56.063 56.400 0.124 0.000 0.777 14 E CB 1.641 31.399 29.700 0.096 0.000 1.108 14 E HN -0.298 8.121 8.360 0.098 0.000 0.401 15 G N 1.926 110.780 108.800 0.089 0.000 3.514 15 G HA2 -0.188 3.804 3.960 0.055 0.000 0.197 15 G HA3 -0.188 3.799 3.960 0.045 0.000 0.197 15 G C -1.913 173.021 174.900 0.056 0.000 1.098 15 G CA 0.253 45.389 45.100 0.060 0.000 0.884 15 G HN 0.573 8.934 8.290 0.119 0.000 0.433 16 A N -1.001 121.852 122.820 0.054 0.000 2.586 16 A HA 0.244 4.665 4.320 0.051 -0.070 0.291 16 A C -2.240 175.341 177.584 -0.005 0.000 1.062 16 A CA -0.297 51.759 52.037 0.032 0.000 0.666 16 A CB 1.908 20.912 19.000 0.007 0.000 1.281 16 A HN -0.677 7.510 8.150 0.061 0.000 0.421 17 A N 0.461 123.258 122.820 -0.039 0.000 2.401 17 A HA 0.316 4.486 4.320 -0.250 0.000 0.259 17 A C -1.235 176.235 177.584 -0.191 0.000 1.103 17 A CA -1.451 50.491 52.037 -0.158 0.000 0.789 17 A CB -0.529 18.389 19.000 -0.136 0.000 1.035 17 A HN 0.189 8.330 8.150 -0.015 0.000 0.491 18 P HA 0.120 4.445 4.420 -0.159 0.000 0.297 18 P C -1.058 176.142 177.300 -0.167 0.000 1.303 18 P CA -0.958 62.009 63.100 -0.221 0.000 0.753 18 P CB 0.628 32.165 31.700 -0.272 0.000 1.281 19 A N -0.878 121.869 122.820 -0.122 0.000 1.887 19 A HA 0.057 4.329 4.320 -0.080 0.000 0.210 19 A C -0.636 176.897 177.584 -0.084 0.000 1.221 19 A CA 1.401 53.386 52.037 -0.086 0.000 0.635 19 A CB 0.458 19.422 19.000 -0.060 0.000 0.881 19 A HN 0.242 8.322 8.150 -0.116 0.000 0.456 20 K N -3.604 116.746 120.400 -0.084 0.000 2.568 20 K HA 0.202 4.524 4.320 -0.067 -0.043 0.273 20 K C -2.326 174.233 176.600 -0.067 0.000 0.951 20 K CA -1.328 54.920 56.287 -0.065 0.000 0.854 20 K CB 2.626 35.103 32.500 -0.038 0.000 1.424 20 K HN -0.781 7.417 8.250 -0.088 0.000 0.427 21 I N 1.795 122.337 120.570 -0.046 0.000 2.474 21 I HA -0.070 4.189 4.170 -0.051 -0.119 0.287 21 I C -0.764 175.341 176.117 -0.020 0.000 1.048 21 I CA 0.185 61.468 61.300 -0.028 0.000 1.383 21 I CB 1.588 39.599 38.000 0.018 0.000 1.412 21 I HN 0.468 8.565 8.210 -0.030 0.095 0.531 22 E N 6.495 126.678 120.200 -0.028 0.000 2.207 22 E HA 0.578 5.031 4.350 -0.040 -0.126 0.270 22 E C -0.999 175.555 176.600 -0.075 0.000 0.927 22 E CA -1.729 54.651 56.400 -0.033 0.000 0.799 22 E CB 3.551 33.256 29.700 0.008 0.000 1.172 22 E HN -0.002 8.269 8.360 -0.032 0.070 0.404 23 L N 1.149 122.294 121.223 -0.130 0.000 2.472 23 L HA 0.335 4.467 4.340 -0.347 0.000 0.260 23 L C -1.898 174.712 176.870 -0.433 0.000 0.963 23 L CA -0.243 54.450 54.840 -0.246 0.000 0.829 23 L CB 3.736 45.797 42.059 0.004 0.000 1.348 23 L HN 0.645 8.776 8.230 -0.165 0.000 0.408 24 H N -0.363 118.232 119.070 -0.791 0.000 2.930 24 H HA 0.619 5.235 4.556 -0.123 -0.134 0.371 24 H C -1.135 173.533 175.328 -1.100 0.000 1.169 24 H CA -1.225 54.487 56.048 -0.559 0.000 1.157 24 H CB 4.981 34.561 29.762 -0.304 0.000 1.789 24 H HN 0.670 8.326 8.280 -1.040 0.000 0.547 25 F N -0.140 119.823 119.950 0.021 0.000 2.605 25 F HA 0.150 4.667 4.527 -0.017 0.000 0.320 25 F C -0.060 175.745 175.800 0.008 0.000 1.159 25 F CA -0.551 57.442 58.000 -0.012 0.000 0.999 25 F CB 2.427 41.400 39.000 -0.046 0.000 1.258 25 F HN -0.113 8.347 8.300 0.267 0.000 0.464 26 S N 2.045 117.831 115.700 0.143 0.000 2.507 26 S HA -0.181 4.339 4.470 0.083 0.000 0.235 26 S C -0.070 174.583 174.600 0.089 0.000 0.988 26 S CA 2.350 60.603 58.200 0.089 0.000 0.944 26 S CB 0.205 63.433 63.200 0.047 0.000 0.762 26 S HN 0.295 8.669 8.310 0.107 0.000 0.526 27 E N -1.418 118.853 120.200 0.119 0.000 3.711 27 E HA 0.144 4.526 4.350 0.053 0.000 0.267 27 E C -1.800 174.831 176.600 0.051 0.000 1.198 27 E CA -0.847 55.596 56.400 0.071 0.000 1.150 27 E CB 0.486 30.216 29.700 0.051 0.000 1.297 27 E HN -0.332 8.072 8.360 0.185 0.067 0.399 28 N N 2.177 120.898 118.700 0.035 0.000 2.038 28 N HA -0.274 4.316 4.740 -0.250 0.000 0.192 28 N C -0.254 175.184 175.510 -0.119 0.000 1.080 28 N CA 2.283 55.251 53.050 -0.136 0.000 0.867 28 N CB 0.393 38.773 38.487 -0.178 0.000 1.055 28 N HN -0.318 8.111 8.380 0.082 0.000 0.430 29 L N -2.296 118.874 121.223 -0.088 0.000 3.677 29 L HA -0.270 4.031 4.340 -0.065 0.000 0.593 29 L C -0.648 176.171 176.870 -0.085 0.000 1.057 29 L CA 0.272 55.071 54.840 -0.069 0.000 0.993 29 L CB -0.500 41.536 42.059 -0.038 0.000 1.143 29 L HN 0.079 8.265 8.230 -0.074 0.000 0.745 30 V N 3.009 122.859 119.914 -0.105 0.000 2.270 30 V HA -0.272 3.928 4.120 -0.099 -0.140 0.218 30 V C 0.741 176.783 176.094 -0.086 0.000 0.997 30 V CA 1.183 63.424 62.300 -0.099 0.000 1.019 30 V CB 0.308 32.071 31.823 -0.101 0.000 0.657 30 V HN 0.259 8.383 8.190 -0.110 0.000 0.470 31 T N -2.533 111.964 114.554 -0.095 0.000 3.795 31 T HA -0.315 3.963 4.350 -0.121 0.000 0.370 31 T C -1.160 173.443 174.700 -0.160 0.000 0.761 31 T CA 1.882 63.914 62.100 -0.113 0.000 1.923 31 T CB -0.968 67.850 68.868 -0.083 0.000 1.795 31 T HN 0.188 8.374 8.240 -0.089 0.000 0.762 32 Q N -1.473 118.199 119.800 -0.213 0.000 1.650 32 Q HA 0.094 4.176 4.340 -0.430 0.000 0.145 32 Q C -1.375 174.246 176.000 -0.632 0.000 0.480 32 Q CA 0.996 56.597 55.803 -0.338 0.000 0.791 32 Q CB 2.058 30.738 28.738 -0.096 0.000 0.867 32 Q HN -0.010 8.156 8.270 -0.173 0.000 0.209 33 F N -1.822 118.131 119.950 0.006 0.000 2.763 33 F HA 0.107 4.639 4.527 0.010 0.000 0.334 33 F C -1.525 174.287 175.800 0.020 0.000 1.279 33 F CA -0.532 57.477 58.000 0.014 0.000 0.997 33 F CB 1.508 40.521 39.000 0.021 0.000 1.397 33 F HN -0.010 8.319 8.300 0.048 0.000 0.502 34 S N 0.629 116.405 115.700 0.126 0.000 2.586 34 S HA 0.164 4.806 4.470 0.133 -0.093 0.274 34 S C -0.096 174.545 174.600 0.069 0.000 1.281 34 S CA -0.067 58.181 58.200 0.081 0.000 1.035 34 S CB 0.677 63.863 63.200 -0.025 0.000 0.962 34 S HN -0.470 7.870 8.310 0.051 0.000 0.512 35 G N 1.677 110.537 108.800 0.099 0.000 2.348 35 G HA2 0.036 4.032 3.960 0.060 0.000 0.296 35 G HA3 0.036 4.053 3.960 0.096 0.000 0.296 35 G C -3.643 171.356 174.900 0.166 0.000 1.258 35 G CA 0.493 45.653 45.100 0.100 0.000 0.868 35 G HN 0.266 8.535 8.290 0.142 0.106 0.488 36 A N -1.127 121.783 122.820 0.150 0.000 2.604 36 A HA 0.955 5.593 4.320 0.236 -0.176 0.295 36 A C -2.423 175.245 177.584 0.140 0.000 1.067 36 A CA -0.360 51.792 52.037 0.192 0.000 0.683 36 A CB 3.377 22.509 19.000 0.219 0.000 1.281 36 A HN 0.066 8.284 8.150 0.114 0.000 0.407 37 K N -0.320 120.165 120.400 0.142 0.000 2.571 37 K HA 0.421 4.806 4.320 0.108 0.000 0.252 37 K C -2.410 174.266 176.600 0.127 0.000 0.956 37 K CA -0.474 55.880 56.287 0.112 0.000 0.822 37 K CB 3.990 36.538 32.500 0.080 0.000 1.286 37 K HN 0.697 8.945 8.250 0.169 0.104 0.439 38 L N 5.787 127.094 121.223 0.140 0.000 2.289 38 L HA 0.369 4.961 4.340 0.191 -0.137 0.285 38 L C -1.803 175.156 176.870 0.149 0.000 1.049 38 L CA -1.181 53.766 54.840 0.179 0.000 0.804 38 L CB 1.892 44.086 42.059 0.225 0.000 1.195 38 L HN 0.383 8.690 8.230 0.128 0.000 0.428 39 V N 1.758 121.750 119.914 0.131 0.000 2.588 39 V HA 0.672 4.983 4.120 0.074 -0.147 0.304 39 V C -2.087 174.014 176.094 0.011 0.000 1.042 39 V CA -2.401 59.938 62.300 0.065 0.000 0.877 39 V CB 3.323 35.156 31.823 0.017 0.000 0.996 39 V HN 0.750 9.023 8.190 0.137 0.000 0.425 40 M N 7.564 127.122 119.600 -0.069 0.000 2.319 40 M HA 0.215 4.225 4.480 -0.783 0.000 0.343 40 M C -1.507 174.554 176.300 -0.399 0.000 1.364 40 M CA 0.293 55.318 55.300 -0.458 0.000 1.292 40 M CB -0.263 32.096 32.600 -0.402 0.000 1.432 40 M HN 0.877 9.068 8.290 -0.011 0.093 0.448 41 T N 7.459 121.779 114.554 -0.390 0.000 3.326 41 T HA 0.178 4.412 4.350 -0.193 0.000 0.274 41 T C -0.859 173.686 174.700 -0.258 0.000 1.608 41 T CA -1.527 60.427 62.100 -0.242 0.000 1.433 41 T CB -0.588 68.193 68.868 -0.145 0.000 1.034 41 T HN -0.306 7.671 8.240 -0.438 0.000 0.694 42 A N 5.192 127.822 122.820 -0.316 0.000 2.454 42 A HA -0.168 4.173 4.320 -0.246 -0.169 0.256 42 A C 0.075 177.585 177.584 -0.122 0.000 1.132 42 A CA 0.352 52.252 52.037 -0.228 0.000 0.810 42 A CB 0.511 19.393 19.000 -0.197 0.000 1.083 42 A HN -0.611 7.264 8.150 -0.370 0.052 0.516 43 M N -0.876 118.678 119.600 -0.077 0.000 2.185 43 M HA -0.191 4.265 4.480 -0.039 0.000 0.308 43 M C -1.462 174.816 176.300 -0.037 0.000 0.967 43 M CA 0.075 55.349 55.300 -0.044 0.000 1.027 43 M CB -0.365 32.219 32.600 -0.026 0.000 1.463 43 M HN 0.140 8.387 8.290 -0.071 0.000 0.431 44 P HA 0.058 4.481 4.420 0.005 0.000 0.279 44 P C -1.431 175.863 177.300 -0.010 0.000 1.318 44 P CA -0.005 63.097 63.100 0.003 0.000 0.819 44 P CB -0.352 31.366 31.700 0.030 0.000 0.927 45 G N 3.131 111.915 108.800 -0.026 0.000 2.831 45 G HA2 0.092 4.037 3.960 -0.025 0.000 0.200 45 G HA3 0.092 4.032 3.960 -0.034 0.000 0.200 45 G C 0.047 174.917 174.900 -0.050 0.000 1.130 45 G CA 0.654 45.734 45.100 -0.033 0.000 0.678 45 G HN 0.294 8.565 8.290 -0.032 0.000 0.795 46 M N 0.689 120.249 119.600 -0.067 0.000 3.428 46 M HA 0.174 4.605 4.480 -0.083 0.000 0.229 46 M C -0.949 175.250 176.300 -0.168 0.000 1.299 46 M CA -1.196 54.047 55.300 -0.094 0.000 1.405 46 M CB -1.480 31.072 32.600 -0.080 0.000 1.119 46 M HN -0.269 7.984 8.290 -0.061 0.000 0.613 47 E N 1.314 121.394 120.200 -0.199 0.000 2.199 47 E HA -0.410 3.769 4.350 -0.286 0.000 0.208 47 E C -1.560 174.517 176.600 -0.871 0.000 1.310 47 E CA 0.845 56.981 56.400 -0.440 0.000 0.709 47 E CB -0.791 28.660 29.700 -0.415 0.000 1.127 47 E HN 0.443 8.676 8.360 -0.125 0.052 0.354 48 H N -6.154 112.892 119.070 -0.039 0.000 2.791 48 H HA -0.281 4.242 4.556 -0.054 0.000 0.306 48 H C -1.337 173.962 175.328 -0.047 0.000 0.917 48 H CA 0.176 56.196 56.048 -0.047 0.000 0.986 48 H CB -1.795 27.941 29.762 -0.043 0.000 1.601 48 H HN 0.091 8.332 8.280 -0.074 -0.005 0.332 49 S N 4.180 119.863 115.700 -0.029 0.000 2.532 49 S HA 0.292 4.748 4.470 -0.023 0.000 0.256 49 S C -1.736 172.843 174.600 -0.036 0.000 1.298 49 S CA -2.346 55.830 58.200 -0.041 0.000 1.166 49 S CB 1.040 64.198 63.200 -0.072 0.000 1.022 49 S HN 0.029 8.319 8.310 -0.033 0.000 0.480 50 P HA 0.050 4.429 4.420 -0.069 0.000 0.276 50 P C -1.378 175.900 177.300 -0.037 0.000 1.244 50 P CA -0.511 62.564 63.100 -0.042 0.000 0.801 50 P CB 0.739 32.422 31.700 -0.029 0.000 1.006 51 M N 0.602 120.176 119.600 -0.043 0.000 2.322 51 M HA 0.146 4.619 4.480 -0.012 0.000 0.286 51 M C -1.339 174.963 176.300 0.003 0.000 1.111 51 M CA 0.030 55.318 55.300 -0.020 0.000 0.941 51 M CB 4.674 37.259 32.600 -0.026 0.000 1.671 51 M HN -0.305 7.946 8.290 -0.065 0.000 0.470 52 A N 4.113 126.945 122.820 0.020 0.000 2.462 52 A HA 0.207 4.710 4.320 0.053 -0.151 0.243 52 A C -0.903 176.718 177.584 0.062 0.000 1.076 52 A CA -0.091 51.973 52.037 0.044 0.000 0.773 52 A CB 0.474 19.498 19.000 0.039 0.000 1.010 52 A HN 0.193 8.351 8.150 0.014 0.000 0.493 53 V N 3.473 123.443 119.914 0.093 0.000 2.966 53 V HA 0.310 4.489 4.120 0.097 0.000 0.317 53 V C -0.198 175.947 176.094 0.085 0.000 1.070 53 V CA -1.636 60.729 62.300 0.109 0.000 1.008 53 V CB 2.376 34.303 31.823 0.172 0.000 1.070 53 V HN 0.451 8.703 8.190 0.103 0.000 0.457 54 K N 5.141 125.586 120.400 0.076 0.000 2.127 54 K HA 0.069 4.422 4.320 0.054 0.000 0.261 54 K C -1.752 174.883 176.600 0.058 0.000 1.129 54 K CA -0.366 55.956 56.287 0.058 0.000 0.993 54 K CB -1.188 31.340 32.500 0.048 0.000 1.410 54 K HN 0.388 8.687 8.250 0.081 0.000 0.380 55 A N 2.137 124.994 122.820 0.061 0.000 2.437 55 A HA 0.323 4.753 4.320 0.048 -0.081 0.288 55 A C -2.053 175.561 177.584 0.049 0.000 1.201 55 A CA -1.171 50.901 52.037 0.057 0.000 0.795 55 A CB 3.181 22.226 19.000 0.075 0.000 1.359 55 A HN -0.304 7.863 8.150 0.064 0.021 0.435 56 A N -2.057 120.789 122.820 0.043 0.000 2.539 56 A HA 0.317 4.661 4.320 0.040 0.000 0.296 56 A C -2.828 174.779 177.584 0.037 0.000 1.073 56 A CA -0.808 51.252 52.037 0.037 0.000 0.700 56 A CB 2.957 21.973 19.000 0.026 0.000 1.296 56 A HN -0.147 8.028 8.150 0.041 0.000 0.405 57 V N -1.461 118.474 119.914 0.035 0.000 2.398 57 V HA 0.404 4.545 4.120 0.036 0.000 0.286 57 V C -1.302 174.802 176.094 0.017 0.000 1.026 57 V CA -1.371 60.949 62.300 0.033 0.000 0.868 57 V CB 1.580 33.429 31.823 0.044 0.000 0.982 57 V HN 0.076 8.286 8.190 0.034 0.000 0.443 58 S N 8.420 124.126 115.700 0.009 0.000 2.575 58 S HA 0.221 4.690 4.470 -0.002 0.000 0.278 58 S C -0.930 173.664 174.600 -0.011 0.000 1.139 58 S CA -0.601 57.598 58.200 -0.001 0.000 0.954 58 S CB 3.474 66.674 63.200 -0.000 0.000 1.054 58 S HN 0.515 8.730 8.310 0.012 0.102 0.483 59 G N 1.444 110.233 108.800 -0.018 0.000 2.503 59 G HA2 0.128 4.171 3.960 -0.038 0.000 0.257 59 G HA3 0.128 4.055 3.960 -0.032 0.013 0.257 59 G C -0.783 174.100 174.900 -0.029 0.000 1.214 59 G CA -0.753 44.328 45.100 -0.030 0.000 0.839 59 G HN 0.231 8.512 8.290 -0.016 0.000 0.559 60 G N 0.770 109.544 108.800 -0.043 0.000 2.679 60 G HA2 0.047 3.996 3.960 -0.019 0.000 0.202 60 G HA3 0.047 3.987 3.960 -0.033 0.000 0.202 60 G C -0.085 174.807 174.900 -0.013 0.000 1.566 60 G CA -0.876 44.207 45.100 -0.028 0.000 1.074 60 G HN -0.138 7.994 8.290 -0.069 0.117 0.564 61 G N -1.373 107.427 108.800 -0.000 0.000 2.408 61 G HA2 -0.115 3.846 3.960 0.003 0.000 0.217 61 G HA3 -0.115 3.853 3.960 0.013 0.000 0.217 61 G C -0.353 174.551 174.900 0.006 0.000 1.150 61 G CA 0.921 46.024 45.100 0.006 0.000 0.776 61 G HN 0.164 8.459 8.290 0.007 0.000 0.542 62 D N -0.624 119.781 120.400 0.008 0.000 2.217 62 D HA 0.183 4.829 4.640 0.010 0.000 0.248 62 D C -0.936 175.361 176.300 -0.006 0.000 1.008 62 D CA -2.346 51.661 54.000 0.010 0.000 0.914 62 D CB 1.416 42.236 40.800 0.034 0.000 1.182 62 D HN -0.323 8.039 8.370 0.009 0.013 0.451 63 P HA -0.058 4.348 4.420 -0.024 0.000 0.231 63 P C -0.793 176.496 177.300 -0.018 0.000 1.168 63 P CA 1.168 64.258 63.100 -0.017 0.000 0.779 63 P CB 0.508 32.197 31.700 -0.017 0.000 0.844 64 K N -5.377 115.030 120.400 0.012 0.000 2.444 64 K HA -0.081 4.255 4.320 0.026 0.000 0.193 64 K C -0.986 175.672 176.600 0.097 0.000 1.024 64 K CA 0.458 56.780 56.287 0.060 0.000 1.077 64 K CB -0.407 32.147 32.500 0.090 0.000 0.833 64 K HN -0.139 8.074 8.250 0.019 0.048 0.517 65 T N 2.801 117.340 114.554 -0.025 0.000 2.786 65 T HA 0.337 4.638 4.350 -0.317 -0.141 0.283 65 T C -1.588 173.036 174.700 -0.127 0.000 0.992 65 T CA -0.155 61.815 62.100 -0.217 0.000 0.954 65 T CB 1.949 70.625 68.868 -0.319 0.000 0.934 65 T HN -0.619 7.401 8.240 -0.025 0.206 0.440 66 M N 7.714 127.270 119.600 -0.074 0.000 2.423 66 M HA 0.248 4.710 4.480 -0.029 0.000 0.335 66 M C -2.319 173.951 176.300 -0.050 0.000 1.177 66 M CA -1.156 54.136 55.300 -0.015 0.000 1.038 66 M CB 3.478 36.133 32.600 0.091 0.000 1.641 66 M HN 0.663 8.803 8.290 -0.061 0.114 0.455 67 V N 2.860 122.760 119.914 -0.023 0.000 2.509 67 V HA 0.467 4.799 4.120 -0.023 -0.226 0.289 67 V C -1.474 174.622 176.094 0.003 0.000 1.026 67 V CA -0.973 61.316 62.300 -0.019 0.000 0.872 67 V CB 2.389 34.195 31.823 -0.027 0.000 1.017 67 V HN 0.436 8.529 8.190 -0.012 0.090 0.436 68 I N 9.376 129.955 120.570 0.015 0.000 2.371 68 I HA 0.245 4.566 4.170 0.035 -0.130 0.290 68 I C -1.095 175.030 176.117 0.013 0.000 1.028 68 I CA -0.422 60.897 61.300 0.031 0.000 1.345 68 I CB 1.647 39.685 38.000 0.063 0.000 1.407 68 I HN 0.947 9.053 8.210 0.012 0.112 0.501 69 T N 10.536 125.099 114.554 0.015 0.000 2.930 69 T HA 0.529 4.876 4.350 -0.006 0.000 0.313 69 T C -2.350 172.358 174.700 0.015 0.000 1.019 69 T CA -2.846 59.257 62.100 0.005 0.000 1.004 69 T CB 2.151 71.019 68.868 0.000 0.000 0.987 69 T HN 0.613 8.867 8.240 0.023 0.000 0.456 70 P HA 0.124 4.566 4.420 0.036 0.000 0.276 70 P C -1.178 176.132 177.300 0.017 0.000 1.230 70 P CA -1.254 61.861 63.100 0.024 0.000 0.776 70 P CB 0.704 32.420 31.700 0.026 0.000 0.888 71 A N 4.518 127.353 122.820 0.024 0.000 2.067 71 A HA -0.074 4.255 4.320 0.014 0.000 0.219 71 A C 0.304 177.900 177.584 0.020 0.000 1.158 71 A CA 1.153 53.202 52.037 0.020 0.000 0.661 71 A CB 0.400 19.414 19.000 0.023 0.000 0.801 71 A HN 0.195 8.365 8.150 0.032 0.000 0.452 72 S N -2.059 113.657 115.700 0.026 0.000 2.578 72 S HA 0.401 4.884 4.470 0.022 0.000 0.301 72 S C -2.715 171.896 174.600 0.018 0.000 1.091 72 S CA -2.765 55.451 58.200 0.028 0.000 1.032 72 S CB 1.169 64.395 63.200 0.043 0.000 1.064 72 S HN -0.504 7.787 8.310 0.033 0.039 0.508 73 P HA 0.103 4.512 4.420 -0.018 0.000 0.276 73 P C -1.314 175.983 177.300 -0.006 0.000 1.235 73 P CA -0.422 62.675 63.100 -0.003 0.000 0.772 73 P CB 0.529 32.230 31.700 0.001 0.000 0.871 74 L N 5.078 126.267 121.223 -0.057 0.000 2.369 74 L HA -0.005 4.269 4.340 -0.110 0.000 0.279 74 L C 0.401 177.229 176.870 -0.070 0.000 1.108 74 L CA -0.289 54.467 54.840 -0.140 0.000 0.852 74 L CB -0.667 41.229 42.059 -0.270 0.000 1.169 74 L HN 0.090 8.277 8.230 -0.071 0.000 0.452 75 T N 1.642 116.222 114.554 0.043 0.000 2.816 75 T HA 0.022 4.414 4.350 0.069 0.000 0.282 75 T C 0.277 175.093 174.700 0.194 0.000 0.993 75 T CA -1.893 60.278 62.100 0.117 0.000 0.994 75 T CB 1.147 70.103 68.868 0.148 0.000 1.025 75 T HN -0.359 7.948 8.240 0.112 0.000 0.529 76 A N -0.487 122.430 122.820 0.161 0.000 2.521 76 A HA -0.356 4.079 4.320 0.174 -0.011 0.237 76 A C -0.377 177.371 177.584 0.274 0.000 1.087 76 A CA 1.653 53.798 52.037 0.180 0.000 0.777 76 A CB -0.011 19.056 19.000 0.110 0.000 1.035 76 A HN 0.264 8.483 8.150 0.115 0.000 0.510 77 G N -0.848 108.090 108.800 0.230 0.000 2.295 77 G HA2 -0.196 3.810 3.960 0.076 0.000 0.195 77 G HA3 -0.196 3.837 3.960 0.122 0.000 0.195 77 G C -2.712 172.290 174.900 0.170 0.000 1.269 77 G CA -0.241 44.954 45.100 0.158 0.000 1.170 77 G HN 0.714 9.018 8.290 0.185 0.097 0.511 78 T N 3.182 117.717 114.554 -0.030 0.000 2.886 78 T HA 0.799 5.323 4.350 0.041 -0.149 0.292 78 T C -1.395 173.073 174.700 -0.385 0.000 1.012 78 T CA -0.340 61.710 62.100 -0.084 0.000 0.982 78 T CB 3.102 71.908 68.868 -0.103 0.000 1.018 78 T HN -0.080 8.034 8.240 -0.210 0.000 0.451 79 Y N 2.154 122.084 120.300 -0.617 0.000 2.609 79 Y HA 0.298 4.820 4.550 -0.337 -0.174 0.342 79 Y C -1.920 173.626 175.900 -0.590 0.000 1.058 79 Y CA -1.461 56.251 58.100 -0.647 0.000 1.055 79 Y CB 5.061 42.948 38.460 -0.956 0.000 1.292 79 Y HN 0.867 8.878 8.280 -0.448 0.000 0.476 80 K N 0.262 120.584 120.400 -0.129 0.000 2.545 80 K HA 0.344 4.646 4.320 -0.029 0.000 0.252 80 K C -1.782 174.874 176.600 0.092 0.000 0.948 80 K CA -0.584 55.685 56.287 -0.029 0.000 0.827 80 K CB 3.406 35.880 32.500 -0.045 0.000 1.128 80 K HN 0.884 9.103 8.250 -0.052 0.000 0.429 81 V N 7.922 127.954 119.914 0.196 0.000 2.320 81 V HA 0.166 4.546 4.120 0.222 -0.127 0.265 81 V C -0.810 175.396 176.094 0.186 0.000 1.048 81 V CA -1.194 61.257 62.300 0.251 0.000 0.865 81 V CB -0.631 31.412 31.823 0.366 0.000 1.043 81 V HN 0.710 8.915 8.190 0.226 0.120 0.474 82 D N 9.725 130.184 120.400 0.098 0.000 2.277 82 D HA 0.362 5.026 4.640 -0.162 -0.121 0.249 82 D C -0.645 175.710 176.300 0.091 0.000 1.134 82 D CA -0.188 53.797 54.000 -0.024 0.000 0.863 82 D CB 0.574 41.349 40.800 -0.043 0.000 1.143 82 D HN 0.259 8.691 8.370 0.104 0.000 0.458 83 W N -0.051 121.306 121.300 0.095 0.000 2.882 83 W HA 0.706 5.545 4.660 0.091 -0.124 0.345 83 W C -2.470 174.108 176.519 0.097 0.000 1.125 83 W CA -2.583 54.825 57.345 0.104 0.000 1.167 83 W CB 3.501 33.046 29.460 0.142 0.000 1.431 83 W HN 1.181 8.839 8.180 -0.658 0.127 0.543 84 R N -1.100 119.710 120.500 0.517 0.000 2.510 84 R HA 0.695 5.384 4.340 0.352 -0.138 0.294 84 R C -1.641 174.870 176.300 0.352 0.000 1.056 84 R CA -0.325 55.999 56.100 0.373 0.000 0.918 84 R CB 4.505 34.910 30.300 0.176 0.000 1.187 84 R HN 0.967 9.425 8.270 0.473 0.096 0.437 85 A N 5.000 128.064 122.820 0.407 0.000 2.337 85 A HA 0.449 4.740 4.320 -0.047 0.000 0.329 85 A C -2.954 174.707 177.584 0.128 0.000 1.146 85 A CA -1.874 50.251 52.037 0.148 0.000 0.800 85 A CB 3.495 22.607 19.000 0.187 0.000 1.220 85 A HN 0.791 9.280 8.150 0.564 0.000 0.472 86 V N 2.290 122.221 119.914 0.028 0.000 2.752 86 V HA 0.226 4.391 4.120 0.075 0.000 0.302 86 V C -1.696 174.399 176.094 0.002 0.000 1.133 86 V CA -0.785 61.545 62.300 0.051 0.000 0.919 86 V CB 3.147 35.027 31.823 0.094 0.000 1.026 86 V HN 0.266 8.415 8.190 -0.069 0.000 0.429 87 S N 8.056 123.766 115.700 0.016 0.000 2.310 87 S HA 0.135 4.794 4.470 -0.016 -0.199 0.205 87 S C -0.186 174.416 174.600 0.003 0.000 1.020 87 S CA 0.785 58.988 58.200 0.004 0.000 0.939 87 S CB 0.630 63.840 63.200 0.017 0.000 0.919 87 S HN 0.560 8.890 8.310 0.034 0.000 0.501 88 S N -2.687 113.022 115.700 0.015 0.000 2.514 88 S HA 0.015 4.497 4.470 0.019 0.000 0.183 88 S C -2.129 172.485 174.600 0.024 0.000 0.656 88 S CA 0.584 58.793 58.200 0.016 0.000 0.872 88 S CB 0.311 63.513 63.200 0.004 0.000 1.436 88 S HN -0.411 7.912 8.310 0.021 0.000 0.427 89 D N 3.110 123.533 120.400 0.038 0.000 4.639 89 D HA 0.056 4.719 4.640 0.038 0.000 0.187 89 D C -0.878 175.463 176.300 0.069 0.000 1.274 89 D CA 0.818 54.843 54.000 0.042 0.000 0.837 89 D CB 0.232 41.048 40.800 0.027 0.000 1.427 89 D HN 0.226 8.626 8.370 0.050 0.000 0.875 90 T N 0.506 115.114 114.554 0.089 0.000 0.541 90 T HA -0.367 4.067 4.350 0.141 0.000 0.774 90 T C -1.538 173.276 174.700 0.190 0.000 0.992 90 T CA 1.389 63.567 62.100 0.131 0.000 4.077 90 T CB 0.316 69.251 68.868 0.112 0.000 2.303 90 T HN -0.082 8.204 8.240 0.077 0.000 0.398 91 H N 0.806 119.911 119.070 0.059 0.000 2.630 91 H HA -0.203 4.375 4.556 0.036 0.000 0.301 91 H C -2.150 173.217 175.328 0.066 0.000 0.887 91 H CA -0.750 55.328 56.048 0.049 0.000 0.977 91 H CB -0.361 29.425 29.762 0.040 0.000 1.596 91 H HN 0.038 8.431 8.280 0.189 0.000 0.320 92 P HA 0.059 4.597 4.420 0.197 0.000 0.275 92 P C -1.555 175.910 177.300 0.274 0.000 1.228 92 P CA -0.730 62.520 63.100 0.250 0.000 0.786 92 P CB 0.884 32.705 31.700 0.201 0.000 0.927 93 I N 3.095 123.783 120.570 0.196 0.000 2.325 93 I HA 0.124 4.414 4.170 0.200 0.000 0.291 93 I C -0.671 175.555 176.117 0.181 0.000 1.019 93 I CA -0.745 60.675 61.300 0.201 0.000 1.302 93 I CB 0.219 38.351 38.000 0.220 0.000 1.401 93 I HN 0.388 8.704 8.210 0.177 0.000 0.485 94 T N 3.600 118.182 114.554 0.046 0.000 2.895 94 T HA 0.522 4.893 4.350 -0.157 -0.115 0.283 94 T C -0.364 174.011 174.700 -0.543 0.000 1.014 94 T CA -2.057 59.938 62.100 -0.176 0.000 1.037 94 T CB 2.550 71.347 68.868 -0.118 0.000 1.006 94 T HN 0.095 8.385 8.240 0.082 0.000 0.468 95 G N 0.487 108.561 108.800 -1.210 0.000 2.720 95 G HA2 0.337 3.804 3.960 -0.823 0.000 0.295 95 G HA3 0.337 2.446 3.960 -3.086 0.000 0.295 95 G C -3.003 171.005 174.900 -1.488 0.000 1.437 95 G CA 0.116 44.185 45.100 -1.718 0.000 0.886 95 G HN 0.490 8.163 8.290 -1.029 0.000 0.509 96 S N 1.541 116.823 115.700 -0.697 0.000 2.541 96 S HA 0.618 5.038 4.470 -0.366 -0.170 0.280 96 S C -1.151 173.466 174.600 0.029 0.000 1.112 96 S CA -1.374 56.647 58.200 -0.298 0.000 0.925 96 S CB 3.699 66.798 63.200 -0.168 0.000 1.067 96 S HN -0.010 8.038 8.310 -0.437 0.000 0.479 97 V N 4.128 124.153 119.914 0.184 0.000 2.340 97 V HA 0.152 4.414 4.120 0.237 0.000 0.277 97 V C -1.027 175.221 176.094 0.258 0.000 1.017 97 V CA -1.869 60.597 62.300 0.277 0.000 0.820 97 V CB 0.731 32.788 31.823 0.390 0.000 1.028 97 V HN 0.972 9.131 8.190 0.174 0.136 0.436 98 T N 9.380 124.035 114.554 0.168 0.000 2.909 98 T HA 0.472 5.015 4.350 0.025 -0.178 0.289 98 T C -1.484 173.339 174.700 0.205 0.000 1.005 98 T CA -0.514 61.644 62.100 0.096 0.000 1.084 98 T CB 0.841 69.724 68.868 0.024 0.000 0.975 98 T HN 0.424 8.746 8.240 0.137 0.000 0.509 99 F N 3.639 123.656 119.950 0.112 0.000 2.665 99 F HA 0.419 5.041 4.527 0.077 -0.049 0.308 99 F C -3.196 172.682 175.800 0.130 0.000 1.112 99 F CA -1.652 56.406 58.000 0.097 0.000 0.972 99 F CB 2.466 41.510 39.000 0.073 0.000 1.295 99 F HN 0.763 8.848 8.300 -0.358 0.000 0.440 100 K N 0.580 121.172 120.400 0.320 0.000 2.139 100 K HA 0.712 5.273 4.320 0.174 -0.137 0.243 100 K C -1.153 175.650 176.600 0.338 0.000 0.983 100 K CA -1.380 55.052 56.287 0.241 0.000 0.890 100 K CB 3.042 35.624 32.500 0.137 0.000 1.090 100 K HN 0.082 8.400 8.250 0.312 0.119 0.445 101 V N 0.362 120.431 119.914 0.260 0.000 2.569 101 V HA 0.204 4.509 4.120 0.171 -0.082 0.301 101 V C -1.664 174.512 176.094 0.137 0.000 1.044 101 V CA -0.732 61.690 62.300 0.202 0.000 0.874 101 V CB 2.811 34.763 31.823 0.214 0.000 1.002 101 V HN 0.873 9.108 8.190 0.226 0.090 0.424 102 K N 0.000 120.457 120.400 0.094 0.000 2.780 102 K HA 0.000 4.365 4.320 0.075 0.000 0.191 102 K CA 0.000 56.329 56.287 0.070 0.000 0.838 102 K CB 0.000 32.535 32.500 0.058 0.000 1.064 102 K HN 0.000 8.254 8.250 0.085 0.048 0.543