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 1tnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE RILTKPRSMT VYEGESARFS CDTDGEPVPT VTWLRKGQVL STSARHQVTT DATA SEQUENCE TKYKSTFEIS SVQASDEGNY SVVVENSEGK QEAEFTLTIQ K 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 4.305 4.340 -0.058 0.000 0.208 1 R C 0.000 176.271 176.300 -0.049 0.000 0.893 1 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 1 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 2 I N -3.199 117.332 120.570 -0.065 0.000 7.179 2 I HA -0.372 3.852 4.170 -0.064 -0.092 0.126 2 I C -0.320 175.782 176.117 -0.026 0.000 1.827 2 I CA -0.249 61.020 61.300 -0.052 0.000 2.067 2 I CB -3.037 34.933 38.000 -0.050 0.000 3.592 2 I HN 0.196 8.355 8.210 -0.085 0.000 0.178 3 L N 2.924 124.136 121.223 -0.018 0.000 2.079 3 L HA -0.168 4.178 4.340 0.011 0.000 0.210 3 L C 0.672 177.551 176.870 0.014 0.000 1.081 3 L CA 2.241 57.086 54.840 0.009 0.000 0.752 3 L CB 0.189 42.265 42.059 0.029 0.000 0.896 3 L HN 0.181 8.314 8.230 -0.032 0.078 0.433 4 T N -4.594 109.967 114.554 0.013 0.000 3.047 4 T HA 0.150 4.508 4.350 0.014 0.000 0.340 4 T C -1.713 172.997 174.700 0.016 0.000 1.421 4 T CA -0.592 61.519 62.100 0.018 0.000 1.090 4 T CB 1.851 70.737 68.868 0.031 0.000 1.292 4 T HN -0.671 7.558 8.240 0.007 0.015 0.480 5 K N 3.985 124.391 120.400 0.010 0.000 2.095 5 K HA 0.431 4.753 4.320 0.002 0.000 0.252 5 K C -2.193 174.400 176.600 -0.012 0.000 0.977 5 K CA -2.924 53.365 56.287 0.004 0.000 0.900 5 K CB -0.090 32.416 32.500 0.010 0.000 1.060 5 K HN 0.070 8.327 8.250 0.011 0.000 0.449 6 P HA 0.083 4.472 4.420 -0.053 0.000 0.277 6 P C -1.005 176.146 177.300 -0.249 0.000 1.276 6 P CA -0.635 62.346 63.100 -0.198 0.000 0.788 6 P CB 1.350 32.744 31.700 -0.511 0.000 1.114 7 R N -0.932 119.454 120.500 -0.190 0.000 2.583 7 R HA 0.102 4.431 4.340 -0.018 0.000 0.212 7 R C -1.214 175.048 176.300 -0.063 0.000 1.350 7 R CA -0.507 55.568 56.100 -0.041 0.000 0.985 7 R CB 2.134 32.492 30.300 0.095 0.000 2.068 7 R HN 0.270 8.498 8.270 -0.069 0.000 0.516 8 S N -1.570 114.237 115.700 0.179 0.000 2.656 8 S HA 0.653 5.369 4.470 0.409 0.000 0.273 8 S C -1.606 173.184 174.600 0.317 0.000 1.168 8 S CA -0.666 57.722 58.200 0.312 0.000 0.817 8 S CB 3.172 66.516 63.200 0.240 0.000 1.146 8 S HN -0.087 8.325 8.310 0.170 0.000 0.475 9 M N -3.482 116.306 119.600 0.314 0.000 3.453 9 M HA 0.201 4.766 4.480 0.141 0.000 0.338 9 M C -2.531 173.864 176.300 0.160 0.000 1.210 9 M CA 0.305 55.719 55.300 0.191 0.000 0.905 9 M CB 1.715 34.406 32.600 0.152 0.000 2.016 9 M HN 0.674 9.184 8.290 0.367 0.000 0.549 10 T N 1.745 116.354 114.554 0.092 0.000 2.985 10 T HA 0.324 4.797 4.350 0.065 -0.084 0.315 10 T C -0.700 174.011 174.700 0.020 0.000 1.001 10 T CA -0.252 61.876 62.100 0.047 0.000 1.016 10 T CB 0.576 69.450 68.868 0.011 0.000 0.993 10 T HN -0.020 8.267 8.240 0.079 0.000 0.454 11 V N 3.855 123.783 119.914 0.023 0.000 3.503 11 V HA 0.395 4.571 4.120 0.094 0.000 0.294 11 V C -0.793 175.306 176.094 0.008 0.000 1.102 11 V CA -3.391 58.939 62.300 0.049 0.000 0.979 11 V CB 1.006 32.849 31.823 0.033 0.000 1.240 11 V HN 0.166 8.380 8.190 0.040 0.000 0.444 12 Y N -0.541 119.757 120.300 -0.004 0.000 2.259 12 Y HA -0.058 4.556 4.550 0.005 -0.060 0.285 12 Y C -0.758 175.141 175.900 -0.001 0.000 1.130 12 Y CA 2.669 60.768 58.100 -0.001 0.000 1.144 12 Y CB 1.892 40.348 38.460 -0.007 0.000 1.093 12 Y HN 0.051 8.497 8.280 0.277 0.000 0.507 13 E N -2.637 117.673 120.200 0.184 0.000 2.651 13 E HA 0.008 4.395 4.350 0.061 0.000 0.360 13 E C -1.081 175.549 176.600 0.050 0.000 0.932 13 E CA -0.174 56.279 56.400 0.088 0.000 0.761 13 E CB 1.296 31.052 29.700 0.094 0.000 1.462 13 E HN -0.426 8.063 8.360 0.215 0.000 0.392 14 G N 3.624 112.435 108.800 0.018 0.000 2.198 14 G HA2 -0.232 3.749 3.960 -0.027 0.000 0.260 14 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.260 14 G C -0.745 174.147 174.900 -0.014 0.000 1.025 14 G CA 0.579 45.673 45.100 -0.009 0.000 0.769 14 G HN 0.269 8.568 8.290 0.016 0.000 0.507 15 E N -1.484 118.716 120.200 -0.000 0.000 2.024 15 E HA -0.128 4.212 4.350 -0.016 0.000 0.190 15 E C -0.189 176.384 176.600 -0.045 0.000 0.974 15 E CA 1.780 58.175 56.400 -0.008 0.000 0.810 15 E CB 0.690 30.416 29.700 0.043 0.000 0.775 15 E HN -0.035 8.305 8.360 0.018 0.031 0.453 16 S N -2.804 112.854 115.700 -0.070 0.000 5.452 16 S HA -0.009 4.392 4.470 -0.114 0.000 0.133 16 S C -2.051 172.421 174.600 -0.213 0.000 1.088 16 S CA 0.516 58.643 58.200 -0.122 0.000 1.304 16 S CB 1.010 64.149 63.200 -0.102 0.000 2.087 16 S HN -0.274 8.001 8.310 -0.058 0.000 0.718 17 A N 2.546 125.205 122.820 -0.269 0.000 1.597 17 A HA -0.304 3.670 4.320 -0.577 0.000 0.206 17 A C -1.655 175.511 177.584 -0.697 0.000 1.281 17 A CA 0.761 52.490 52.037 -0.513 0.000 0.662 17 A CB -0.358 18.397 19.000 -0.408 0.000 1.153 17 A HN 0.216 8.247 8.150 -0.199 0.000 0.200 18 R N 2.413 122.422 120.500 -0.818 0.000 2.575 18 R HA 0.363 4.347 4.340 -0.594 0.000 0.293 18 R C -1.845 174.037 176.300 -0.697 0.000 0.983 18 R CA -0.717 54.999 56.100 -0.640 0.000 0.887 18 R CB 3.200 33.307 30.300 -0.322 0.000 1.184 18 R HN 0.180 7.967 8.270 -0.805 0.000 0.445 19 F N 2.560 122.340 119.950 -0.283 0.000 2.577 19 F HA 0.332 4.719 4.527 -0.233 0.000 0.318 19 F C -1.325 174.382 175.800 -0.156 0.000 1.065 19 F CA -1.873 55.968 58.000 -0.266 0.000 0.929 19 F CB 4.355 43.110 39.000 -0.409 0.000 1.237 19 F HN 0.183 8.273 8.300 -0.350 0.000 0.468 20 S N 1.427 117.226 115.700 0.165 0.000 2.626 20 S HA 0.357 5.099 4.470 0.168 -0.171 0.275 20 S C -1.259 173.446 174.600 0.175 0.000 1.175 20 S CA -0.534 57.756 58.200 0.150 0.000 0.982 20 S CB 0.947 64.196 63.200 0.082 0.000 1.093 20 S HN 0.193 8.607 8.310 0.174 0.000 0.472 21 C N 3.188 122.638 119.300 0.250 0.000 2.803 21 C HA 0.446 5.024 4.460 0.114 -0.050 0.389 21 C C -1.953 173.113 174.990 0.126 0.000 1.433 21 C CA -3.551 55.569 59.018 0.169 0.000 1.714 21 C CB 3.593 31.445 27.740 0.187 0.000 2.106 21 C HN 0.473 8.910 8.230 0.346 0.000 0.480 22 D N -1.414 119.030 120.400 0.072 0.000 2.732 22 D HA 0.495 5.285 4.640 0.073 -0.106 0.229 22 D C -1.458 174.840 176.300 -0.005 0.000 1.152 22 D CA -0.877 53.155 54.000 0.054 0.000 0.854 22 D CB 3.719 44.558 40.800 0.066 0.000 1.590 22 D HN 0.004 8.405 8.370 0.051 0.000 0.468 23 T N -0.227 114.290 114.554 -0.062 0.000 3.193 23 T HA 0.305 4.672 4.350 -0.099 -0.077 0.332 23 T C -2.420 172.082 174.700 -0.331 0.000 1.208 23 T CA -0.906 61.106 62.100 -0.146 0.000 1.080 23 T CB 3.313 72.092 68.868 -0.148 0.000 1.180 23 T HN -0.021 8.185 8.240 -0.055 0.000 0.469 24 D N 2.790 123.036 120.400 -0.257 0.000 2.387 24 D HA -0.078 4.091 4.640 -0.786 0.000 0.251 24 D C -0.971 175.123 176.300 -0.343 0.000 1.141 24 D CA -0.707 53.078 54.000 -0.359 0.000 0.987 24 D CB 1.548 42.329 40.800 -0.031 0.000 1.116 24 D HN -0.005 8.361 8.370 -0.141 -0.080 0.491 25 G N -2.056 106.577 108.800 -0.278 0.000 2.896 25 G HA2 0.229 4.192 3.960 -0.113 0.000 0.247 25 G HA3 0.229 4.046 3.960 -0.173 0.039 0.247 25 G C -1.992 172.913 174.900 0.008 0.000 1.187 25 G CA -0.062 44.958 45.100 -0.133 0.000 0.837 25 G HN -0.643 7.532 8.290 -0.193 0.000 0.559 26 E N -1.330 118.886 120.200 0.026 0.000 2.593 26 E HA 0.301 4.702 4.350 0.086 0.000 0.363 26 E C -2.923 173.702 176.600 0.041 0.000 1.059 26 E CA -1.205 55.226 56.400 0.052 0.000 0.751 26 E CB 1.378 31.096 29.700 0.029 0.000 1.428 26 E HN -0.363 8.065 8.360 0.002 -0.067 0.396 27 P HA 0.266 4.775 4.420 0.148 0.000 0.292 27 P C -1.462 175.903 177.300 0.109 0.000 1.300 27 P CA -1.045 62.122 63.100 0.111 0.000 0.900 27 P CB 1.530 33.289 31.700 0.099 0.000 1.139 28 V N -1.612 118.418 119.914 0.194 0.000 3.796 28 V HA -0.337 3.768 4.120 -0.025 0.000 0.495 28 V C -1.294 174.757 176.094 -0.072 0.000 0.682 28 V CA 0.162 62.502 62.300 0.067 0.000 1.997 28 V CB -0.843 31.063 31.823 0.139 0.000 2.406 28 V HN 0.113 8.540 8.190 0.395 0.000 0.506 29 P HA 0.170 4.526 4.420 -0.106 0.000 0.293 29 P C -1.153 176.090 177.300 -0.095 0.000 1.298 29 P CA -0.500 62.511 63.100 -0.149 0.000 0.757 29 P CB 1.393 32.966 31.700 -0.212 0.000 1.262 30 T N -3.539 110.965 114.554 -0.083 0.000 2.907 30 T HA 0.202 4.532 4.350 -0.034 0.000 0.292 30 T C -1.977 172.676 174.700 -0.078 0.000 1.043 30 T CA -1.619 60.448 62.100 -0.056 0.000 1.003 30 T CB 2.102 70.944 68.868 -0.044 0.000 1.084 30 T HN -0.017 8.061 8.240 -0.095 0.104 0.483 31 V N 1.225 121.105 119.914 -0.057 0.000 2.960 31 V HA 0.177 4.268 4.120 -0.202 -0.092 0.315 31 V C -1.376 174.642 176.094 -0.125 0.000 1.087 31 V CA -1.947 60.273 62.300 -0.133 0.000 0.982 31 V CB 3.745 35.531 31.823 -0.061 0.000 1.039 31 V HN 0.192 8.374 8.190 -0.013 0.000 0.437 32 T N 5.439 119.840 114.554 -0.255 0.000 3.296 32 T HA 0.290 4.615 4.350 -0.042 0.000 0.333 32 T C -1.024 173.556 174.700 -0.200 0.000 1.280 32 T CA -0.829 61.183 62.100 -0.147 0.000 1.558 32 T CB 0.414 69.211 68.868 -0.118 0.000 0.929 32 T HN 0.097 8.018 8.240 -0.408 0.074 0.596 33 W N 5.753 126.987 121.300 -0.110 0.000 2.257 33 W HA 0.003 4.800 4.660 -0.068 -0.178 0.337 33 W C -0.667 175.749 176.519 -0.172 0.000 1.321 33 W CA 1.348 58.601 57.345 -0.154 0.000 1.267 33 W CB 0.218 29.485 29.460 -0.321 0.000 1.187 33 W HN 0.116 8.396 8.180 0.167 0.000 0.565 34 L N -3.797 117.471 121.223 0.075 0.000 2.765 34 L HA 0.238 4.596 4.340 0.030 0.000 0.254 34 L C -1.918 174.999 176.870 0.078 0.000 0.939 34 L CA -0.247 54.618 54.840 0.042 0.000 0.949 34 L CB 3.411 45.462 42.059 -0.014 0.000 1.521 34 L HN 0.409 8.705 8.230 0.111 0.000 0.434 35 R N 2.686 123.249 120.500 0.105 0.000 2.719 35 R HA -0.005 4.321 4.340 -0.023 0.000 0.175 35 R C -1.325 174.972 176.300 -0.005 0.000 1.355 35 R CA 0.134 56.250 56.100 0.027 0.000 1.082 35 R CB 0.001 30.316 30.300 0.025 0.000 1.468 35 R HN 0.617 8.955 8.270 0.112 0.000 0.682 36 K N -3.075 117.330 120.400 0.008 0.000 3.130 36 K HA -0.233 4.094 4.320 0.011 0.000 0.282 36 K C -1.135 175.502 176.600 0.062 0.000 1.145 36 K CA 0.938 57.231 56.287 0.009 0.000 0.831 36 K CB -0.766 31.715 32.500 -0.031 0.000 1.226 36 K HN 0.147 8.401 8.250 0.007 0.000 0.478 37 G N -2.665 106.217 108.800 0.135 0.000 4.144 37 G HA2 0.115 4.236 3.960 0.268 0.000 0.297 37 G HA3 0.115 4.395 3.960 0.532 0.000 0.297 37 G C -1.846 173.104 174.900 0.083 0.000 1.090 37 G CA -0.102 45.156 45.100 0.263 0.000 0.870 37 G HN -0.350 8.044 8.290 0.121 -0.031 0.532 38 Q N -1.544 118.283 119.800 0.045 0.000 2.457 38 Q HA -0.274 4.070 4.340 0.006 0.000 0.333 38 Q C -0.522 175.421 176.000 -0.095 0.000 1.448 38 Q CA 0.351 56.149 55.803 -0.008 0.000 0.891 38 Q CB -0.722 28.039 28.738 0.038 0.000 1.142 38 Q HN 0.137 8.378 8.270 0.059 0.064 0.375 39 V N -10.587 109.288 119.914 -0.065 0.000 3.919 39 V HA -0.511 3.683 4.120 -0.042 -0.099 0.203 39 V C 0.157 176.132 176.094 -0.199 0.000 0.540 39 V CA 1.270 63.521 62.300 -0.081 0.000 0.950 39 V CB -2.706 29.086 31.823 -0.052 0.000 1.024 39 V HN 0.341 8.517 8.190 -0.023 0.000 1.096 40 L N -2.899 118.077 121.223 -0.412 0.000 3.767 40 L HA -0.542 2.942 4.340 -1.427 0.000 0.053 40 L C 1.008 177.529 176.870 -0.582 0.000 4.094 40 L CA 2.915 57.228 54.840 -0.878 0.000 0.974 40 L CB -1.764 39.633 42.059 -1.103 0.000 3.354 40 L HN -0.400 7.487 8.230 -0.320 0.151 0.769 41 S N -1.380 114.077 115.700 -0.405 0.000 3.252 41 S HA -0.437 3.935 4.470 -0.163 0.000 0.349 41 S C -0.868 173.655 174.600 -0.129 0.000 0.899 41 S CA 1.423 59.511 58.200 -0.187 0.000 1.273 41 S CB -0.669 62.487 63.200 -0.073 0.000 0.868 41 S HN -0.096 7.970 8.310 -0.407 0.000 0.472 42 T N -5.809 108.676 114.554 -0.116 0.000 3.357 42 T HA -0.351 4.073 4.350 0.124 0.000 0.422 42 T C -0.844 173.894 174.700 0.063 0.000 0.768 42 T CA 1.107 63.228 62.100 0.035 0.000 2.153 42 T CB -1.057 67.823 68.868 0.020 0.000 1.688 42 T HN -0.120 7.986 8.240 -0.210 0.007 0.659 43 S N 0.592 116.377 115.700 0.141 0.000 2.523 43 S HA 0.006 4.515 4.470 0.065 0.000 0.217 43 S C -1.223 173.500 174.600 0.205 0.000 0.996 43 S CA 0.580 58.856 58.200 0.126 0.000 0.921 43 S CB 0.973 64.189 63.200 0.026 0.000 0.829 43 S HN 0.021 8.474 8.310 0.237 0.000 0.495 44 A N -1.081 121.903 122.820 0.274 0.000 3.036 44 A HA 0.192 4.558 4.320 0.076 0.000 0.120 44 A C -0.839 176.742 177.584 -0.005 0.000 1.402 44 A CA 0.741 52.841 52.037 0.105 0.000 1.949 44 A CB 0.080 19.142 19.000 0.104 0.000 1.896 44 A HN -0.159 8.233 8.150 0.403 0.000 0.832 45 R N -0.752 119.617 120.500 -0.219 0.000 2.432 45 R HA 0.306 4.587 4.340 -0.098 0.000 0.260 45 R C -0.898 175.253 176.300 -0.248 0.000 0.935 45 R CA -0.828 55.134 56.100 -0.230 0.000 1.080 45 R CB 0.630 30.786 30.300 -0.241 0.000 1.155 45 R HN 0.233 8.244 8.270 -0.432 0.000 0.531 46 H N -2.233 116.899 119.070 0.103 0.000 2.523 46 H HA 0.072 4.761 4.556 0.222 0.000 0.317 46 H C -0.650 174.755 175.328 0.128 0.000 1.511 46 H CA -0.524 55.635 56.048 0.185 0.000 1.499 46 H CB 1.383 31.245 29.762 0.168 0.000 1.742 46 H HN -0.525 7.646 8.280 -0.080 0.061 0.750 47 Q N -0.894 119.108 119.800 0.338 0.000 2.556 47 Q HA 0.079 4.481 4.340 0.104 0.000 0.301 47 Q C -1.214 174.867 176.000 0.136 0.000 0.768 47 Q CA -0.189 55.702 55.803 0.147 0.000 1.054 47 Q CB 0.838 29.612 28.738 0.059 0.000 1.425 47 Q HN 0.069 8.711 8.270 0.621 0.000 0.378 48 V N 2.188 122.165 119.914 0.105 0.000 3.484 48 V HA -0.080 4.154 4.120 0.021 -0.102 0.304 48 V C 0.242 176.301 176.094 -0.058 0.000 1.116 48 V CA 1.489 63.747 62.300 -0.070 0.000 1.187 48 V CB 0.787 32.384 31.823 -0.377 0.000 1.062 48 V HN -0.125 8.111 8.190 0.076 0.000 0.489 49 T N 2.445 116.952 114.554 -0.079 0.000 4.445 49 T HA 0.052 4.407 4.350 0.008 0.000 0.365 49 T C -1.514 173.212 174.700 0.042 0.000 0.885 49 T CA -0.601 61.496 62.100 -0.004 0.000 0.987 49 T CB 0.446 69.314 68.868 -0.000 0.000 1.150 49 T HN 0.432 8.572 8.240 -0.166 0.000 0.464 50 T N 9.615 124.221 114.554 0.087 0.000 2.847 50 T HA 0.396 4.856 4.350 0.183 0.000 0.279 50 T C -0.139 174.621 174.700 0.099 0.000 0.984 50 T CA -0.507 61.675 62.100 0.137 0.000 0.988 50 T CB 1.132 70.094 68.868 0.156 0.000 1.040 50 T HN 0.217 8.502 8.240 0.074 0.000 0.528 51 T N 2.046 116.665 114.554 0.108 0.000 2.716 51 T HA 0.319 4.717 4.350 0.080 0.000 0.286 51 T C -0.214 174.556 174.700 0.116 0.000 1.052 51 T CA -1.981 60.177 62.100 0.096 0.000 1.024 51 T CB 1.801 70.726 68.868 0.094 0.000 1.349 51 T HN -0.243 7.994 8.240 0.127 0.079 0.525 52 K N -0.331 120.146 120.400 0.127 0.000 1.990 52 K HA -0.268 4.150 4.320 0.164 0.000 0.225 52 K C 1.070 177.862 176.600 0.321 0.000 1.053 52 K CA 2.780 59.180 56.287 0.189 0.000 0.982 52 K CB 0.193 32.782 32.500 0.149 0.000 0.734 52 K HN 0.125 8.438 8.250 0.104 0.000 0.448 53 Y N -4.286 116.035 120.300 0.036 0.000 2.696 53 Y HA 0.124 4.693 4.550 0.032 0.000 0.260 53 Y C -1.484 174.444 175.900 0.047 0.000 1.165 53 Y CA -1.012 57.109 58.100 0.035 0.000 1.189 53 Y CB 0.632 39.108 38.460 0.026 0.000 1.180 53 Y HN -0.177 8.288 8.280 0.307 0.000 0.538 54 K N -1.715 118.775 120.400 0.150 0.000 2.557 54 K HA 0.245 4.695 4.320 0.104 -0.067 0.257 54 K C -1.848 174.839 176.600 0.145 0.000 0.933 54 K CA -0.830 55.533 56.287 0.127 0.000 0.820 54 K CB 3.921 36.498 32.500 0.128 0.000 1.330 54 K HN -0.422 7.755 8.250 0.157 0.167 0.432 55 S N 0.959 116.779 115.700 0.200 0.000 2.739 55 S HA 0.278 4.948 4.470 0.203 -0.077 0.306 55 S C -1.290 173.468 174.600 0.263 0.000 1.115 55 S CA -1.974 56.392 58.200 0.277 0.000 0.985 55 S CB 1.899 65.382 63.200 0.472 0.000 1.133 55 S HN 0.157 8.589 8.310 0.203 0.000 0.541 56 T N 3.068 117.713 114.554 0.153 0.000 3.193 56 T HA 0.253 4.762 4.350 0.060 -0.122 0.332 56 T C -2.406 172.169 174.700 -0.209 0.000 1.208 56 T CA -0.004 62.100 62.100 0.005 0.000 1.080 56 T CB 2.631 71.509 68.868 0.017 0.000 1.180 56 T HN 0.066 8.293 8.240 0.130 0.091 0.469 57 F N 6.480 126.072 119.950 -0.596 0.000 2.426 57 F HA 0.287 4.417 4.527 -0.661 0.000 0.348 57 F C -2.541 173.075 175.800 -0.307 0.000 1.124 57 F CA -2.725 54.870 58.000 -0.675 0.000 1.008 57 F CB 2.811 41.117 39.000 -1.157 0.000 1.139 57 F HN 0.157 8.212 8.300 -0.221 0.113 0.452 58 E N 8.222 128.344 120.200 -0.131 0.000 2.195 58 E HA 0.301 4.438 4.350 -0.547 -0.116 0.271 58 E C -2.473 173.890 176.600 -0.395 0.000 0.923 58 E CA -2.502 53.674 56.400 -0.373 0.000 0.790 58 E CB 3.450 33.053 29.700 -0.162 0.000 1.155 58 E HN 0.263 8.639 8.360 0.209 0.110 0.402 59 I N 4.131 124.420 120.570 -0.469 0.000 2.382 59 I HA 0.184 4.314 4.170 -0.067 0.000 0.286 59 I C -1.431 174.606 176.117 -0.134 0.000 1.002 59 I CA -0.726 60.428 61.300 -0.243 0.000 1.135 59 I CB 0.530 38.352 38.000 -0.297 0.000 1.288 59 I HN -0.067 7.829 8.210 -0.523 0.000 0.448 60 S N 6.761 122.424 115.700 -0.062 0.000 2.599 60 S HA 0.382 4.816 4.470 -0.059 0.000 0.287 60 S C -0.630 173.950 174.600 -0.034 0.000 1.105 60 S CA -1.455 56.714 58.200 -0.051 0.000 0.899 60 S CB 3.152 66.325 63.200 -0.046 0.000 1.100 60 S HN -0.249 7.993 8.310 -0.024 0.054 0.482 61 S N -2.342 113.342 115.700 -0.027 0.000 3.419 61 S HA -0.314 4.148 4.470 -0.014 0.000 0.350 61 S C -1.340 173.243 174.600 -0.029 0.000 1.128 61 S CA 0.687 58.874 58.200 -0.022 0.000 0.999 61 S CB -0.268 62.919 63.200 -0.022 0.000 0.923 61 S HN 0.322 8.617 8.310 -0.026 0.000 0.522 62 V N 1.555 121.455 119.914 -0.023 0.000 2.434 62 V HA -0.249 3.829 4.120 -0.069 0.000 0.281 62 V C -0.636 175.456 176.094 -0.004 0.000 1.005 62 V CA 0.626 62.913 62.300 -0.021 0.000 1.089 62 V CB -0.069 31.769 31.823 0.024 0.000 0.978 62 V HN -0.314 7.827 8.190 -0.017 0.039 0.474 63 Q N 8.339 128.129 119.800 -0.016 0.000 2.226 63 Q HA 0.038 4.381 4.340 0.006 0.000 0.171 63 Q C 1.184 177.193 176.000 0.015 0.000 1.077 63 Q CA -0.306 55.497 55.803 0.001 0.000 1.135 63 Q CB 1.120 29.855 28.738 -0.006 0.000 1.413 63 Q HN -0.320 7.923 8.270 -0.044 0.000 0.589 64 A N 0.590 123.419 122.820 0.016 0.000 3.019 64 A HA 0.007 4.339 4.320 0.019 0.000 0.262 64 A C -1.098 176.501 177.584 0.025 0.000 1.509 64 A CA 0.536 52.584 52.037 0.018 0.000 1.159 64 A CB -1.883 17.125 19.000 0.014 0.000 1.042 64 A HN 0.382 8.540 8.150 0.013 0.000 0.641 65 S N -1.677 114.045 115.700 0.036 0.000 2.646 65 S HA 0.155 4.653 4.470 0.046 0.000 0.217 65 S C -0.471 174.191 174.600 0.103 0.000 0.836 65 S CA 0.126 58.358 58.200 0.054 0.000 1.094 65 S CB 0.878 64.105 63.200 0.045 0.000 1.557 65 S HN -0.338 7.900 8.310 0.036 0.093 0.449 66 D N -0.049 120.425 120.400 0.123 0.000 2.097 66 D HA 0.201 5.076 4.640 0.391 0.000 0.325 66 D C -0.936 175.455 176.300 0.152 0.000 1.087 66 D CA 0.414 54.577 54.000 0.272 0.000 0.917 66 D CB 2.548 43.513 40.800 0.275 0.000 1.784 66 D HN -0.154 8.267 8.370 0.084 0.000 0.532 67 E N -2.727 117.509 120.200 0.060 0.000 9.198 67 E HA -0.414 3.928 4.350 -0.013 0.000 0.446 67 E C -0.528 175.978 176.600 -0.157 0.000 1.403 67 E CA 0.388 56.757 56.400 -0.051 0.000 2.436 67 E CB -0.433 29.206 29.700 -0.103 0.000 1.041 67 E HN -0.298 8.108 8.360 0.076 0.000 0.405 68 G N -2.129 106.581 108.800 -0.151 0.000 2.632 68 G HA2 -0.173 3.985 3.960 0.101 0.000 0.220 68 G HA3 -0.173 3.822 3.960 0.034 -0.015 0.220 68 G C -0.506 174.150 174.900 -0.408 0.000 1.439 68 G CA -0.317 44.721 45.100 -0.103 0.000 0.934 68 G HN 0.256 8.486 8.290 -0.101 0.000 0.536 69 N N 1.742 120.293 118.700 -0.248 0.000 3.096 69 N HA -0.472 4.366 4.740 -0.214 -0.226 0.305 69 N C -1.231 173.997 175.510 -0.470 0.000 1.112 69 N CA 1.166 54.042 53.050 -0.291 0.000 0.852 69 N CB -2.248 36.109 38.487 -0.217 0.000 0.946 69 N HN 0.269 8.570 8.380 -0.132 0.000 0.628 70 Y N 1.742 121.724 120.300 -0.530 0.000 2.364 70 Y HA 0.013 4.403 4.550 -0.266 0.000 0.340 70 Y C -1.223 173.935 175.900 -1.236 0.000 0.975 70 Y CA -0.294 57.426 58.100 -0.632 0.000 1.089 70 Y CB 2.817 41.157 38.460 -0.201 0.000 1.192 70 Y HN -0.248 7.586 8.280 -0.583 0.096 0.454 71 S N 0.963 116.483 115.700 -0.301 0.000 2.751 71 S HA 0.306 4.605 4.470 -0.313 -0.016 0.310 71 S C -2.630 171.941 174.600 -0.048 0.000 1.128 71 S CA -1.058 57.012 58.200 -0.216 0.000 0.931 71 S CB 2.845 65.951 63.200 -0.157 0.000 1.177 71 S HN 0.082 8.373 8.310 -0.033 0.000 0.530 72 V N 1.623 121.406 119.914 -0.217 0.000 2.509 72 V HA 0.213 3.951 4.120 -0.637 0.000 0.289 72 V C -2.382 173.449 176.094 -0.438 0.000 1.026 72 V CA -2.004 59.913 62.300 -0.639 0.000 0.872 72 V CB 2.101 33.058 31.823 -1.444 0.000 1.017 72 V HN 0.018 8.003 8.190 -0.148 0.116 0.436 73 V N 11.614 131.328 119.914 -0.334 0.000 2.389 73 V HA 0.064 4.184 4.120 -0.192 -0.116 0.264 73 V C -1.302 174.649 176.094 -0.238 0.000 1.049 73 V CA -0.965 61.200 62.300 -0.224 0.000 0.932 73 V CB -0.199 31.532 31.823 -0.152 0.000 1.011 73 V HN 0.107 8.019 8.190 -0.318 0.087 0.475 74 V N 9.277 129.063 119.914 -0.213 0.000 2.384 74 V HA 0.368 4.520 4.120 -0.187 -0.144 0.287 74 V C -0.549 175.468 176.094 -0.128 0.000 1.020 74 V CA -2.098 60.091 62.300 -0.184 0.000 0.850 74 V CB 1.025 32.727 31.823 -0.201 0.000 0.987 74 V HN -0.132 7.847 8.190 -0.194 0.094 0.436 75 E N 7.372 127.508 120.200 -0.106 0.000 2.950 75 E HA 0.576 4.879 4.350 -0.079 0.000 0.234 75 E C -1.683 174.870 176.600 -0.078 0.000 0.936 75 E CA -1.547 54.804 56.400 -0.082 0.000 1.114 75 E CB 2.505 32.165 29.700 -0.066 0.000 1.555 75 E HN 0.246 8.543 8.360 -0.106 0.000 0.488 76 N N -3.698 114.965 118.700 -0.060 0.000 3.355 76 N HA 0.176 4.880 4.740 -0.061 0.000 0.238 76 N C 0.636 176.125 175.510 -0.035 0.000 1.466 76 N CA -0.244 52.772 53.050 -0.055 0.000 0.882 76 N CB 1.697 40.146 38.487 -0.063 0.000 1.406 76 N HN -0.391 7.958 8.380 -0.052 0.000 0.500 77 S N 0.576 116.261 115.700 -0.025 0.000 2.441 77 S HA -0.283 4.179 4.470 -0.013 0.000 0.242 77 S C 0.560 175.152 174.600 -0.014 0.000 1.018 77 S CA 2.768 60.960 58.200 -0.014 0.000 0.988 77 S CB 0.256 63.453 63.200 -0.004 0.000 0.778 77 S HN 0.253 8.547 8.310 -0.026 0.000 0.498 78 E N -1.293 118.896 120.200 -0.018 0.000 4.126 78 E HA 0.105 4.446 4.350 -0.016 0.000 0.198 78 E C -1.886 174.701 176.600 -0.021 0.000 1.093 78 E CA -0.412 55.978 56.400 -0.016 0.000 1.471 78 E CB 0.029 29.723 29.700 -0.010 0.000 1.190 78 E HN -0.381 7.914 8.360 -0.022 0.052 0.407 79 G N -0.536 108.246 108.800 -0.030 0.000 2.645 79 G HA2 0.241 4.183 3.960 -0.030 0.000 0.292 79 G HA3 0.241 4.178 3.960 -0.039 0.000 0.292 79 G C -2.933 171.941 174.900 -0.043 0.000 1.415 79 G CA 0.180 45.259 45.100 -0.035 0.000 0.785 79 G HN -0.622 7.570 8.290 -0.032 0.079 0.483 80 K N -3.655 116.717 120.400 -0.047 0.000 2.580 80 K HA 0.152 4.435 4.320 -0.063 0.000 0.258 80 K C -1.815 174.750 176.600 -0.059 0.000 0.936 80 K CA -0.433 55.821 56.287 -0.055 0.000 0.852 80 K CB 2.148 34.621 32.500 -0.045 0.000 1.329 80 K HN 0.062 8.285 8.250 -0.044 0.000 0.430 81 Q N 0.219 119.975 119.800 -0.074 0.000 2.832 81 Q HA 0.292 4.595 4.340 -0.062 0.000 0.331 81 Q C -2.396 173.546 176.000 -0.097 0.000 0.833 81 Q CA -0.852 54.906 55.803 -0.075 0.000 0.794 81 Q CB 5.301 33.994 28.738 -0.075 0.000 1.387 81 Q HN 0.301 8.520 8.270 -0.085 0.000 0.508 82 E N -4.138 116.004 120.200 -0.096 0.000 2.403 82 E HA 0.695 5.160 4.350 -0.165 -0.214 0.280 82 E C -2.109 174.434 176.600 -0.096 0.000 1.101 82 E CA -0.758 55.571 56.400 -0.120 0.000 0.856 82 E CB 2.866 32.505 29.700 -0.101 0.000 1.303 82 E HN 0.100 8.412 8.360 -0.079 0.000 0.441 83 A N -0.632 122.126 122.820 -0.103 0.000 2.504 83 A HA 0.507 4.818 4.320 -0.015 0.000 0.285 83 A C -2.206 175.388 177.584 0.017 0.000 1.261 83 A CA -1.679 50.342 52.037 -0.026 0.000 0.741 83 A CB 3.100 22.087 19.000 -0.023 0.000 1.327 83 A HN 0.213 8.166 8.150 -0.149 0.108 0.441 84 E N -3.766 116.506 120.200 0.120 0.000 2.388 84 E HA 0.600 4.981 4.350 -0.129 -0.108 0.280 84 E C -2.399 174.323 176.600 0.204 0.000 1.019 84 E CA -0.772 55.649 56.400 0.036 0.000 0.806 84 E CB 3.521 33.197 29.700 -0.040 0.000 1.246 84 E HN 0.002 8.457 8.360 0.159 0.000 0.443 85 F N -5.198 114.747 119.950 -0.009 0.000 3.397 85 F HA 0.523 5.038 4.527 -0.019 0.000 0.327 85 F C -2.473 173.338 175.800 0.019 0.000 1.143 85 F CA -0.540 57.441 58.000 -0.031 0.000 0.864 85 F CB 1.817 40.725 39.000 -0.152 0.000 1.530 85 F HN 0.385 8.252 8.300 -0.721 0.000 0.498 86 T N -1.896 112.808 114.554 0.251 0.000 3.237 86 T HA 0.106 4.520 4.350 -0.015 -0.072 0.319 86 T C -1.947 172.960 174.700 0.345 0.000 1.037 86 T CA -0.497 61.688 62.100 0.142 0.000 1.048 86 T CB 1.866 70.761 68.868 0.044 0.000 1.081 86 T HN 0.120 8.616 8.240 0.426 0.000 0.455 87 L N 9.542 131.026 121.223 0.434 0.000 2.387 87 L HA 0.747 5.576 4.340 0.417 -0.239 0.259 87 L C -0.591 176.430 176.870 0.253 0.000 1.050 87 L CA -2.162 52.960 54.840 0.470 0.000 0.922 87 L CB 1.020 43.555 42.059 0.793 0.000 1.280 87 L HN 0.429 8.778 8.230 0.363 0.100 0.449 88 T N 6.765 121.398 114.554 0.132 0.000 2.770 88 T HA 0.160 4.626 4.350 0.050 -0.086 0.281 88 T C -1.495 173.227 174.700 0.037 0.000 0.981 88 T CA -0.835 61.298 62.100 0.055 0.000 0.955 88 T CB 0.952 69.823 68.868 0.005 0.000 1.060 88 T HN -0.151 8.165 8.240 0.126 0.000 0.531 89 I N -5.589 114.981 120.570 0.000 0.000 2.586 89 I HA 0.468 4.740 4.170 -0.032 -0.122 0.288 89 I C -1.940 174.130 176.117 -0.079 0.000 1.147 89 I CA -2.358 58.930 61.300 -0.021 0.000 1.047 89 I CB 2.332 40.351 38.000 0.032 0.000 1.244 89 I HN -0.201 8.005 8.210 -0.007 0.000 0.429 90 Q N 8.394 128.076 119.800 -0.197 0.000 3.026 90 Q HA 0.011 4.253 4.340 -0.164 0.000 0.258 90 Q C -0.841 175.123 176.000 -0.061 0.000 1.388 90 Q CA -1.394 54.268 55.803 -0.236 0.000 1.000 90 Q CB -0.748 27.599 28.738 -0.651 0.000 1.634 90 Q HN -0.012 8.052 8.270 -0.275 0.042 0.571 91 K N 0.000 120.396 120.400 -0.006 0.000 2.780 91 K HA 0.000 4.360 4.320 0.067 0.000 0.191 91 K CA 0.000 56.312 56.287 0.041 0.000 0.838 91 K CB 0.000 32.514 32.500 0.023 0.000 1.064 91 K HN 0.000 8.195 8.250 -0.021 0.043 0.543