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 2yr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEV APSFSSVLKD CAVIEGQDFV LQCSVRGTPV PRITWLLNGQ DATA SEQUENCE PIQYARSTCE AGVAELHIQD ALPEDHGTYT CLAENALGQV SCSAWVTVH 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.491 116.190 115.700 -0.001 0.000 2.603 2 S HA 0.117 4.586 4.470 -0.001 0.000 0.274 2 S C -0.722 173.877 174.600 -0.002 0.000 1.168 2 S CA -0.227 57.972 58.200 -0.001 0.000 0.963 2 S CB 2.338 65.537 63.200 -0.002 0.000 1.078 2 S HN -0.000 8.309 8.310 -0.001 0.000 0.477 3 S N 2.657 118.356 115.700 -0.002 0.000 2.552 3 S HA 0.022 4.491 4.470 -0.001 0.000 0.289 3 S C -0.219 174.379 174.600 -0.002 0.000 1.304 3 S CA 0.807 59.006 58.200 -0.002 0.000 1.063 3 S CB 0.768 63.967 63.200 -0.002 0.000 0.848 3 S HN -0.016 8.293 8.310 -0.001 0.000 0.499 4 G N 2.548 111.346 108.800 -0.002 0.000 2.646 4 G HA2 0.015 3.974 3.960 -0.003 0.000 0.291 4 G HA3 0.015 3.974 3.960 -0.002 0.000 0.291 4 G C -1.898 173.001 174.900 -0.002 0.000 1.445 4 G CA -0.309 44.789 45.100 -0.002 0.000 0.814 4 G HN -0.037 8.252 8.290 -0.002 0.000 0.495 5 S N -0.264 115.435 115.700 -0.003 0.000 2.538 5 S HA 0.290 4.759 4.470 -0.002 0.000 0.288 5 S C -0.286 174.312 174.600 -0.003 0.000 1.108 5 S CA -0.410 57.788 58.200 -0.003 0.000 0.971 5 S CB 2.589 65.787 63.200 -0.003 0.000 1.041 5 S HN -0.135 8.173 8.310 -0.003 0.000 0.483 6 S N 2.908 118.606 115.700 -0.003 0.000 2.576 6 S HA 0.018 4.486 4.470 -0.003 0.000 0.276 6 S C 0.986 175.584 174.600 -0.003 0.000 1.339 6 S CA 0.490 58.688 58.200 -0.003 0.000 1.039 6 S CB 0.483 63.681 63.200 -0.002 0.000 0.902 6 S HN 0.097 8.405 8.310 -0.002 0.000 0.516 7 G N 1.403 110.200 108.800 -0.004 0.000 2.600 7 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.251 7 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.251 7 G C -0.918 173.979 174.900 -0.006 0.000 1.142 7 G CA -0.430 44.667 45.100 -0.005 0.000 0.994 7 G HN 0.088 8.376 8.290 -0.004 0.000 0.511 8 M N -1.626 117.970 119.600 -0.007 0.000 2.359 8 M HA 0.415 4.891 4.480 -0.007 0.000 0.322 8 M C 0.078 176.371 176.300 -0.010 0.000 1.166 8 M CA -0.501 54.794 55.300 -0.008 0.000 1.067 8 M CB 0.953 33.548 32.600 -0.008 0.000 1.523 8 M HN -0.516 7.770 8.290 -0.007 0.000 0.467 9 E N 0.470 120.663 120.200 -0.012 0.000 2.569 9 E HA -0.003 4.338 4.350 -0.016 0.000 0.258 9 E C -1.059 175.531 176.600 -0.018 0.000 1.390 9 E CA 0.257 56.648 56.400 -0.015 0.000 1.049 9 E CB 0.639 30.330 29.700 -0.016 0.000 1.009 9 E HN 0.001 8.354 8.360 -0.011 0.000 0.580 10 V N -8.114 111.786 119.914 -0.024 0.000 3.204 10 V HA 0.324 4.430 4.120 -0.024 0.000 0.298 10 V C -1.840 174.232 176.094 -0.038 0.000 1.328 10 V CA -1.846 60.437 62.300 -0.028 0.000 1.035 10 V CB 3.879 35.684 31.823 -0.030 0.000 1.095 10 V HN -0.260 7.800 8.190 -0.026 0.114 0.442 11 A N -0.791 122.005 122.820 -0.040 0.000 2.322 11 A HA 0.366 4.658 4.320 -0.047 0.000 0.269 11 A C -1.098 176.440 177.584 -0.076 0.000 1.094 11 A CA -2.396 49.611 52.037 -0.050 0.000 0.807 11 A CB -0.606 18.371 19.000 -0.039 0.000 1.047 11 A HN 0.294 8.424 8.150 -0.034 0.000 0.487 12 P HA 0.290 4.822 4.420 -0.186 -0.224 0.271 12 P C -0.808 176.373 177.300 -0.198 0.000 1.218 12 P CA -0.520 62.477 63.100 -0.171 0.000 0.780 12 P CB 0.892 32.486 31.700 -0.177 0.000 0.901 13 S N -0.063 115.453 115.700 -0.307 0.000 2.567 13 S HA 0.162 4.516 4.470 -0.193 0.000 0.270 13 S C -2.217 172.147 174.600 -0.394 0.000 1.152 13 S CA -0.666 57.383 58.200 -0.252 0.000 0.835 13 S CB 2.177 65.319 63.200 -0.098 0.000 1.115 13 S HN 0.392 8.480 8.310 -0.370 0.000 0.459 14 F N 2.063 122.005 119.950 -0.012 0.000 2.347 14 F HA 0.444 5.102 4.527 -0.008 -0.137 0.366 14 F C 0.653 176.453 175.800 0.000 0.000 1.107 14 F CA -0.802 57.193 58.000 -0.009 0.000 1.058 14 F CB 1.289 40.280 39.000 -0.016 0.000 1.236 14 F HN 0.319 8.686 8.300 0.112 0.000 0.456 15 S N 5.773 121.564 115.700 0.152 0.000 2.387 15 S HA -0.118 4.399 4.470 0.078 0.000 0.226 15 S C 0.202 174.866 174.600 0.106 0.000 1.026 15 S CA 2.560 60.819 58.200 0.098 0.000 0.972 15 S CB 0.617 63.854 63.200 0.062 0.000 0.814 15 S HN 0.167 8.552 8.310 0.124 0.000 0.477 16 S N 0.476 116.256 115.700 0.134 0.000 2.395 16 S HA 0.207 4.723 4.470 0.075 0.000 0.207 16 S C -1.489 173.167 174.600 0.092 0.000 1.454 16 S CA -1.207 57.052 58.200 0.098 0.000 1.211 16 S CB 0.302 63.550 63.200 0.080 0.000 1.093 16 S HN -0.742 7.674 8.310 0.177 0.000 0.472 17 V N 3.079 123.023 119.914 0.050 0.000 3.332 17 V HA -0.140 3.889 4.120 -0.152 0.000 0.305 17 V C -0.473 175.606 176.094 -0.025 0.000 1.114 17 V CA -0.385 61.883 62.300 -0.054 0.000 1.194 17 V CB 0.252 32.027 31.823 -0.081 0.000 1.027 17 V HN -0.124 8.101 8.190 0.059 0.000 0.492 18 L N 2.801 123.990 121.223 -0.056 0.000 2.467 18 L HA -0.059 4.312 4.340 0.053 0.000 0.270 18 L C 0.558 177.450 176.870 0.037 0.000 1.205 18 L CA 0.722 55.577 54.840 0.024 0.000 0.828 18 L CB 0.155 42.250 42.059 0.059 0.000 1.101 18 L HN 0.331 8.468 8.230 -0.155 0.000 0.479 19 K N 0.739 121.172 120.400 0.056 0.000 2.350 19 K HA 0.274 4.625 4.320 0.052 0.000 0.241 19 K C -1.032 175.614 176.600 0.077 0.000 0.994 19 K CA -1.483 54.837 56.287 0.055 0.000 0.839 19 K CB 1.691 34.213 32.500 0.037 0.000 1.244 19 K HN 0.161 8.448 8.250 0.062 0.000 0.443 20 D N 0.051 120.502 120.400 0.084 0.000 2.419 20 D HA 0.027 5.031 4.640 0.199 -0.244 0.236 20 D C -0.284 176.049 176.300 0.055 0.000 1.165 20 D CA 1.100 55.171 54.000 0.119 0.000 0.882 20 D CB 0.543 41.402 40.800 0.099 0.000 1.201 20 D HN 0.099 8.506 8.370 0.061 0.000 0.443 21 C N 1.946 121.260 119.300 0.024 0.000 3.090 21 C HA 0.195 4.640 4.460 -0.025 0.000 0.347 21 C C -2.176 172.729 174.990 -0.142 0.000 1.147 21 C CA -0.535 58.448 59.018 -0.059 0.000 1.305 21 C CB 3.746 31.427 27.740 -0.099 0.000 1.692 21 C HN -0.196 8.075 8.230 0.067 0.000 0.506 22 A N 4.656 127.401 122.820 -0.125 0.000 2.355 22 A HA 0.939 5.252 4.320 -0.350 -0.203 0.324 22 A C -1.802 175.695 177.584 -0.145 0.000 1.117 22 A CA -1.854 50.054 52.037 -0.215 0.000 0.785 22 A CB 2.352 21.282 19.000 -0.116 0.000 1.254 22 A HN 0.429 8.544 8.150 -0.058 0.000 0.453 23 V N 1.430 121.216 119.914 -0.213 0.000 3.147 23 V HA 0.339 4.513 4.120 0.090 0.000 0.306 23 V C -2.534 173.634 176.094 0.123 0.000 1.209 23 V CA -2.307 59.991 62.300 -0.003 0.000 1.023 23 V CB 3.611 35.409 31.823 -0.042 0.000 1.059 23 V HN 0.115 8.047 8.190 -0.429 0.000 0.435 24 I N 2.988 123.666 120.570 0.180 0.000 2.440 24 I HA 0.042 4.355 4.170 0.239 0.000 0.294 24 I C -1.107 175.076 176.117 0.110 0.000 0.995 24 I CA -0.418 60.982 61.300 0.166 0.000 1.306 24 I CB 1.130 39.194 38.000 0.107 0.000 1.407 24 I HN 0.289 8.587 8.210 0.147 0.000 0.501 25 E N 6.956 127.213 120.200 0.095 0.000 2.606 25 E HA -0.506 4.088 4.350 0.082 -0.195 0.248 25 E C 0.904 177.543 176.600 0.065 0.000 1.005 25 E CA 1.695 58.140 56.400 0.076 0.000 0.946 25 E CB -0.136 29.601 29.700 0.061 0.000 0.928 25 E HN 0.186 8.611 8.360 0.108 0.000 0.494 26 G N 7.041 115.882 108.800 0.068 0.000 2.195 26 G HA2 -0.404 3.580 3.960 0.040 0.000 0.224 26 G HA3 -0.404 3.580 3.960 0.039 0.000 0.224 26 G C -0.099 174.833 174.900 0.053 0.000 0.990 26 G CA -0.337 44.793 45.100 0.049 0.000 0.639 26 G HN 0.371 8.711 8.290 0.082 0.000 0.514 27 Q N 0.940 120.788 119.800 0.080 0.000 2.249 27 Q HA 0.285 4.659 4.340 0.057 0.000 0.226 27 Q C -1.673 174.386 176.000 0.100 0.000 0.983 27 Q CA -1.263 54.590 55.803 0.083 0.000 0.930 27 Q CB 1.657 30.453 28.738 0.097 0.000 1.193 27 Q HN 0.062 8.318 8.270 0.095 0.070 0.508 28 D N -2.572 117.873 120.400 0.074 0.000 2.185 28 D HA 0.472 5.228 4.640 -0.031 -0.135 0.247 28 D C -0.832 175.520 176.300 0.088 0.000 1.027 28 D CA -1.112 52.901 54.000 0.020 0.000 0.861 28 D CB 1.647 42.435 40.800 -0.019 0.000 1.202 28 D HN 0.044 8.452 8.370 0.065 0.000 0.453 29 F N -1.696 118.211 119.950 -0.071 0.000 2.588 29 F HA 0.410 4.876 4.527 -0.102 0.000 0.318 29 F C -2.253 173.428 175.800 -0.199 0.000 1.155 29 F CA -0.939 56.992 58.000 -0.115 0.000 0.967 29 F CB 2.864 41.803 39.000 -0.103 0.000 1.236 29 F HN 0.150 8.193 8.300 -0.428 0.000 0.455 30 V N 5.744 125.563 119.914 -0.158 0.000 2.384 30 V HA 0.550 4.578 4.120 -0.521 -0.221 0.287 30 V C -1.175 174.806 176.094 -0.189 0.000 1.020 30 V CA -2.734 59.341 62.300 -0.375 0.000 0.850 30 V CB 1.880 33.285 31.823 -0.697 0.000 0.987 30 V HN 0.128 8.283 8.190 -0.057 0.000 0.436 31 L N 8.271 129.357 121.223 -0.229 0.000 2.342 31 L HA 0.126 4.466 4.340 -0.000 0.000 0.285 31 L C -1.268 175.586 176.870 -0.027 0.000 1.095 31 L CA -0.447 54.337 54.840 -0.093 0.000 0.843 31 L CB -0.506 41.484 42.059 -0.115 0.000 1.201 31 L HN 0.273 8.261 8.230 -0.402 0.000 0.445 32 Q N 5.771 125.591 119.800 0.033 0.000 2.282 32 Q HA 0.613 5.183 4.340 0.108 -0.165 0.260 32 Q C -0.387 175.695 176.000 0.136 0.000 0.964 32 Q CA -0.808 55.043 55.803 0.080 0.000 0.880 32 Q CB 2.628 31.383 28.738 0.027 0.000 1.286 32 Q HN 0.268 8.551 8.270 0.023 0.000 0.445 33 C N 2.103 121.513 119.300 0.184 0.000 3.336 33 C HA 0.547 5.085 4.460 0.131 0.000 0.352 33 C C -2.390 172.706 174.990 0.177 0.000 1.567 33 C CA -2.828 56.294 59.018 0.173 0.000 1.328 33 C CB 3.933 31.785 27.740 0.187 0.000 1.922 33 C HN 0.531 8.887 8.230 0.210 0.000 0.439 34 S N -0.459 115.356 115.700 0.190 0.000 2.519 34 S HA 0.438 4.987 4.470 0.133 0.000 0.309 34 S C -1.278 173.445 174.600 0.206 0.000 1.100 34 S CA -0.962 57.335 58.200 0.161 0.000 1.059 34 S CB 1.499 64.765 63.200 0.111 0.000 1.008 34 S HN -0.139 8.291 8.310 0.199 0.000 0.478 35 V N 7.494 127.461 119.914 0.089 0.000 2.733 35 V HA 0.601 4.783 4.120 -0.161 -0.159 0.306 35 V C -2.703 173.315 176.094 -0.127 0.000 1.084 35 V CA -1.595 60.638 62.300 -0.112 0.000 0.905 35 V CB 4.112 35.765 31.823 -0.283 0.000 1.010 35 V HN 0.104 8.339 8.190 0.075 0.000 0.424 36 R N 5.220 125.622 120.500 -0.163 0.000 2.856 36 R HA 0.511 4.805 4.340 -0.076 0.000 0.258 36 R C -1.402 174.815 176.300 -0.138 0.000 1.066 36 R CA -2.085 53.949 56.100 -0.109 0.000 1.045 36 R CB 3.312 33.571 30.300 -0.068 0.000 1.178 36 R HN 0.725 8.764 8.270 -0.212 0.104 0.499 37 G N -1.480 107.265 108.800 -0.091 0.000 2.350 37 G HA2 -0.009 4.065 3.960 -0.078 0.000 0.304 37 G HA3 -0.009 3.885 3.960 -0.110 0.000 0.304 37 G C -2.039 172.827 174.900 -0.057 0.000 1.421 37 G CA 0.341 45.390 45.100 -0.086 0.000 0.934 37 G HN -0.064 8.186 8.290 -0.066 0.000 0.632 38 T N 0.800 115.325 114.554 -0.048 0.000 3.578 38 T HA 0.292 4.693 4.350 -0.031 -0.070 0.343 38 T C -2.261 172.422 174.700 -0.029 0.000 1.126 38 T CA -1.179 60.901 62.100 -0.033 0.000 1.092 38 T CB 2.728 71.580 68.868 -0.025 0.000 1.160 38 T HN -0.142 7.988 8.240 -0.052 0.079 0.469 39 P HA 0.008 4.417 4.420 -0.019 0.000 0.274 39 P C -1.598 175.685 177.300 -0.029 0.000 1.260 39 P CA -0.813 62.274 63.100 -0.022 0.000 0.793 39 P CB 0.570 32.260 31.700 -0.015 0.000 1.048 40 V N -0.756 119.144 119.914 -0.023 0.000 2.539 40 V HA -0.205 3.893 4.120 -0.037 0.000 0.300 40 V C -0.863 175.213 176.094 -0.030 0.000 1.019 40 V CA -0.110 62.174 62.300 -0.026 0.000 1.160 40 V CB -0.962 30.855 31.823 -0.009 0.000 0.901 40 V HN 0.104 8.285 8.190 -0.016 0.000 0.481 41 P HA -0.030 4.516 4.420 -0.047 -0.154 0.272 41 P C -0.917 176.365 177.300 -0.031 0.000 1.223 41 P CA -0.917 62.150 63.100 -0.056 0.000 0.784 41 P CB 0.933 32.569 31.700 -0.108 0.000 0.923 42 R N 0.722 121.210 120.500 -0.020 0.000 2.449 42 R HA -0.030 4.317 4.340 0.011 0.000 0.296 42 R C -0.271 176.029 176.300 0.000 0.000 1.047 42 R CA -0.174 55.926 56.100 -0.001 0.000 1.018 42 R CB -0.143 30.158 30.300 0.001 0.000 0.962 42 R HN -0.012 8.243 8.270 -0.025 0.000 0.428 43 I N 5.711 126.299 120.570 0.030 0.000 2.307 43 I HA 0.452 4.757 4.170 -0.033 -0.155 0.289 43 I C 0.080 176.234 176.117 0.061 0.000 1.021 43 I CA -1.998 59.322 61.300 0.033 0.000 1.224 43 I CB -0.716 37.362 38.000 0.131 0.000 1.376 43 I HN 0.182 8.421 8.210 0.047 0.000 0.470 44 T N 9.218 123.750 114.554 -0.036 0.000 2.890 44 T HA 0.295 4.743 4.350 0.163 0.000 0.295 44 T C -1.305 173.376 174.700 -0.032 0.000 0.993 44 T CA -0.264 61.860 62.100 0.040 0.000 0.979 44 T CB 2.410 71.293 68.868 0.026 0.000 0.967 44 T HN -0.044 8.122 8.240 -0.124 0.000 0.441 45 W N 6.472 127.799 121.300 0.046 0.000 2.376 45 W HA 0.486 5.418 4.660 0.087 -0.220 0.322 45 W C -0.788 175.750 176.519 0.032 0.000 1.160 45 W CA -0.992 56.397 57.345 0.073 0.000 1.218 45 W CB 1.262 30.791 29.460 0.116 0.000 1.205 45 W HN 0.423 8.913 8.180 0.517 0.000 0.559 46 L N -0.421 120.933 121.223 0.220 0.000 2.409 46 L HA 0.380 4.824 4.340 0.047 -0.076 0.262 46 L C -1.734 175.110 176.870 -0.042 0.000 0.992 46 L CA -0.632 54.246 54.840 0.062 0.000 0.817 46 L CB 3.217 45.282 42.059 0.010 0.000 1.350 46 L HN 0.340 8.714 8.230 0.240 0.000 0.411 47 L N 3.263 124.400 121.223 -0.144 0.000 2.352 47 L HA 0.285 4.309 4.340 -0.527 0.000 0.272 47 L C -1.186 175.560 176.870 -0.208 0.000 1.109 47 L CA -1.507 53.149 54.840 -0.307 0.000 0.952 47 L CB 0.086 41.973 42.059 -0.287 0.000 1.314 47 L HN -0.110 8.060 8.230 -0.099 0.000 0.427 48 N N 1.666 120.255 118.700 -0.186 0.000 2.696 48 N HA -0.427 4.260 4.740 -0.088 0.000 0.254 48 N C -1.099 174.358 175.510 -0.088 0.000 0.988 48 N CA 1.018 53.994 53.050 -0.123 0.000 0.775 48 N CB -0.741 37.656 38.487 -0.151 0.000 0.933 48 N HN 0.060 8.318 8.380 -0.204 0.000 0.539 49 G N -3.536 105.221 108.800 -0.071 0.000 2.445 49 G HA2 -0.181 3.756 3.960 -0.040 0.000 0.104 49 G HA3 -0.181 3.748 3.960 -0.053 0.000 0.104 49 G C -1.492 173.385 174.900 -0.038 0.000 0.958 49 G CA 0.177 45.248 45.100 -0.050 0.000 1.324 49 G HN -0.113 8.123 8.290 -0.073 0.010 0.549 50 Q N 2.295 122.072 119.800 -0.038 0.000 2.260 50 Q HA 0.519 4.847 4.340 -0.020 0.000 0.238 50 Q C -2.062 173.921 176.000 -0.030 0.000 0.948 50 Q CA -3.138 52.649 55.803 -0.027 0.000 0.895 50 Q CB 0.112 28.838 28.738 -0.021 0.000 1.218 50 Q HN 0.141 8.385 8.270 -0.043 0.000 0.470 51 P HA 0.092 4.677 4.420 0.021 -0.153 0.272 51 P C -0.855 176.417 177.300 -0.047 0.000 1.223 51 P CA -0.393 62.705 63.100 -0.004 0.000 0.784 51 P CB 0.739 32.445 31.700 0.010 0.000 0.923 52 I N 1.306 121.841 120.570 -0.057 0.000 2.638 52 I HA -0.108 3.863 4.170 -0.332 0.000 0.286 52 I C 0.361 176.343 176.117 -0.226 0.000 1.088 52 I CA 0.402 61.560 61.300 -0.236 0.000 1.397 52 I CB 0.497 38.347 38.000 -0.250 0.000 1.414 52 I HN 0.369 8.489 8.210 0.030 0.108 0.566 53 Q N 3.324 122.901 119.800 -0.371 0.000 2.402 53 Q HA 0.040 4.336 4.340 -0.074 0.000 0.231 53 Q C -0.327 175.625 176.000 -0.080 0.000 0.888 53 Q CA 0.726 56.444 55.803 -0.142 0.000 0.938 53 Q CB 1.145 29.875 28.738 -0.015 0.000 1.086 53 Q HN 0.308 8.163 8.270 -0.691 0.000 0.543 54 Y N -3.326 116.984 120.300 0.017 0.000 2.811 54 Y HA 0.233 4.781 4.550 -0.004 0.000 0.330 54 Y C -1.457 174.433 175.900 -0.017 0.000 1.081 54 Y CA -2.077 56.022 58.100 -0.002 0.000 1.408 54 Y CB -0.913 37.542 38.460 -0.008 0.000 1.235 54 Y HN -0.642 6.961 8.280 -1.128 0.000 0.529 55 A N 1.344 124.119 122.820 -0.074 0.000 2.253 55 A HA 0.258 4.538 4.320 -0.067 0.000 0.316 55 A C 0.510 178.067 177.584 -0.045 0.000 1.327 55 A CA -0.972 51.017 52.037 -0.080 0.000 0.917 55 A CB 0.611 19.542 19.000 -0.115 0.000 1.162 55 A HN -0.264 7.729 8.150 -0.111 0.091 0.535 56 R N 6.113 126.581 120.500 -0.053 0.000 4.031 56 R HA 0.080 4.404 4.340 -0.027 0.000 0.269 56 R C -0.410 175.860 176.300 -0.050 0.000 1.668 56 R CA -1.027 55.043 56.100 -0.051 0.000 1.432 56 R CB -1.330 28.921 30.300 -0.082 0.000 1.374 56 R HN 0.505 8.739 8.270 -0.059 0.000 0.681 57 S N 1.119 116.793 115.700 -0.043 0.000 2.559 57 S HA -0.015 4.592 4.470 -0.062 -0.174 0.282 57 S C 0.473 175.115 174.600 0.070 0.000 1.336 57 S CA 0.734 58.934 58.200 -0.000 0.000 1.037 57 S CB 0.872 64.141 63.200 0.115 0.000 0.853 57 S HN -0.550 7.633 8.310 -0.046 0.099 0.523 58 T N -0.875 113.747 114.554 0.113 0.000 3.050 58 T HA 0.309 4.706 4.350 0.078 0.000 0.310 58 T C -0.827 173.949 174.700 0.127 0.000 0.978 58 T CA -0.719 61.440 62.100 0.099 0.000 1.013 58 T CB 1.824 70.733 68.868 0.069 0.000 1.000 58 T HN 0.333 8.548 8.240 0.134 0.106 0.447 59 C N 5.490 124.859 119.300 0.115 0.000 2.239 59 C HA 0.647 5.443 4.460 0.133 -0.257 0.325 59 C C -0.469 174.566 174.990 0.074 0.000 1.231 59 C CA -2.406 56.679 59.018 0.110 0.000 1.652 59 C CB 1.412 29.216 27.740 0.106 0.000 2.284 59 C HN 0.384 8.674 8.230 0.100 0.000 0.499 60 E N 2.517 122.760 120.200 0.071 0.000 2.248 60 E HA 0.153 4.529 4.350 0.043 0.000 0.267 60 E C -0.356 176.272 176.600 0.046 0.000 0.877 60 E CA -1.309 55.121 56.400 0.051 0.000 0.759 60 E CB 1.497 31.226 29.700 0.049 0.000 1.182 60 E HN -0.034 8.377 8.360 0.085 0.000 0.418 61 A N 4.354 127.194 122.820 0.033 0.000 2.704 61 A HA -0.309 4.024 4.320 0.020 0.000 0.299 61 A C 0.444 178.045 177.584 0.029 0.000 1.507 61 A CA 0.221 52.274 52.037 0.027 0.000 0.776 61 A CB -2.194 16.823 19.000 0.027 0.000 1.027 61 A HN 0.903 9.071 8.150 0.029 0.000 0.475 62 G N -4.526 104.292 108.800 0.029 0.000 2.221 62 G HA2 -0.281 3.688 3.960 0.016 0.000 0.265 62 G HA3 -0.281 3.686 3.960 0.013 0.000 0.265 62 G C -1.641 173.290 174.900 0.051 0.000 1.041 62 G CA 0.143 45.258 45.100 0.025 0.000 0.807 62 G HN 0.280 8.581 8.290 0.028 0.006 0.502 63 V N -0.398 119.559 119.914 0.072 0.000 2.357 63 V HA 0.281 4.594 4.120 0.109 -0.128 0.281 63 V C -1.423 174.755 176.094 0.140 0.000 1.015 63 V CA -1.732 60.629 62.300 0.101 0.000 0.827 63 V CB 2.024 33.896 31.823 0.083 0.000 1.018 63 V HN -0.575 7.525 8.190 0.066 0.129 0.432 64 A N 8.894 131.832 122.820 0.196 0.000 2.354 64 A HA 0.155 4.632 4.320 0.261 0.000 0.281 64 A C -1.291 176.501 177.584 0.347 0.000 1.174 64 A CA -0.504 51.711 52.037 0.297 0.000 0.828 64 A CB 0.338 19.549 19.000 0.352 0.000 1.099 64 A HN 0.638 8.904 8.150 0.194 0.000 0.516 65 E N 2.324 122.687 120.200 0.271 0.000 2.288 65 E HA 0.830 5.466 4.350 0.085 -0.234 0.268 65 E C -1.679 174.855 176.600 -0.111 0.000 0.885 65 E CA -2.124 54.329 56.400 0.088 0.000 0.767 65 E CB 4.568 34.294 29.700 0.043 0.000 1.220 65 E HN -0.169 8.346 8.360 0.259 0.000 0.427 66 L N 2.534 123.467 121.223 -0.483 0.000 2.427 66 L HA 0.353 4.380 4.340 -0.521 0.000 0.264 66 L C -2.361 174.174 176.870 -0.558 0.000 0.989 66 L CA -0.634 53.749 54.840 -0.762 0.000 0.865 66 L CB 2.518 43.495 42.059 -1.803 0.000 1.209 66 L HN 0.073 8.033 8.230 -0.449 0.000 0.430 67 H N 6.427 125.258 119.070 -0.398 0.000 2.819 67 H HA 0.174 4.512 4.556 -0.363 0.000 0.303 67 H C -0.660 174.413 175.328 -0.425 0.000 1.058 67 H CA 0.180 56.017 56.048 -0.352 0.000 1.471 67 H CB 0.262 29.892 29.762 -0.220 0.000 1.480 67 H HN 0.347 8.665 8.280 0.062 0.000 0.517 68 I N 5.679 125.913 120.570 -0.560 0.000 2.437 68 I HA 0.259 4.221 4.170 -0.345 0.000 0.279 68 I C -1.212 174.593 176.117 -0.519 0.000 1.028 68 I CA -1.958 58.955 61.300 -0.646 0.000 1.142 68 I CB -0.325 36.945 38.000 -1.216 0.000 1.266 68 I HN 0.021 7.819 8.210 -0.687 0.000 0.461 69 Q N 7.339 127.001 119.800 -0.229 0.000 2.221 69 Q HA 0.100 4.360 4.340 -0.135 0.000 0.242 69 Q C -0.482 175.473 176.000 -0.074 0.000 0.940 69 Q CA -0.596 55.130 55.803 -0.129 0.000 0.896 69 Q CB 1.079 29.772 28.738 -0.075 0.000 1.226 69 Q HN 0.282 8.454 8.270 -0.163 0.000 0.463 70 D N -1.595 118.789 120.400 -0.027 0.000 2.718 70 D HA -0.344 4.305 4.640 0.015 0.000 0.242 70 D C -0.570 175.759 176.300 0.047 0.000 1.123 70 D CA 0.598 54.600 54.000 0.003 0.000 0.690 70 D CB -0.365 40.422 40.800 -0.023 0.000 1.059 70 D HN 0.364 8.721 8.370 -0.022 0.000 0.429 71 A N -1.790 121.095 122.820 0.107 0.000 2.524 71 A HA -0.197 4.294 4.320 0.285 0.000 0.271 71 A C -0.908 176.763 177.584 0.145 0.000 1.097 71 A CA 1.120 53.290 52.037 0.223 0.000 0.791 71 A CB -0.011 19.200 19.000 0.350 0.000 1.028 71 A HN -0.314 7.894 8.150 0.097 0.000 0.518 72 L N 4.064 125.366 121.223 0.133 0.000 2.399 72 L HA 0.321 4.703 4.340 0.069 0.000 0.265 72 L C -0.200 176.724 176.870 0.089 0.000 1.089 72 L CA -2.723 52.170 54.840 0.087 0.000 0.802 72 L CB 0.633 42.730 42.059 0.062 0.000 1.180 72 L HN -0.402 8.060 8.230 0.160 -0.135 0.454 73 P HA -0.071 4.388 4.420 0.065 0.000 0.234 73 P C -0.728 176.612 177.300 0.066 0.000 1.167 73 P CA 1.229 64.367 63.100 0.064 0.000 0.763 73 P CB 0.076 31.806 31.700 0.051 0.000 0.835 74 E N -5.923 114.308 120.200 0.053 0.000 2.474 74 E HA -0.063 4.293 4.350 0.010 0.000 0.195 74 E C -0.679 175.936 176.600 0.024 0.000 1.039 74 E CA 0.141 56.557 56.400 0.027 0.000 0.881 74 E CB -1.054 28.659 29.700 0.020 0.000 0.970 74 E HN -0.015 8.300 8.360 0.058 0.080 0.486 75 D N -0.643 119.802 120.400 0.075 0.000 2.327 75 D HA 0.024 4.697 4.640 0.054 0.000 0.205 75 D C -0.687 175.650 176.300 0.061 0.000 0.989 75 D CA 1.798 55.861 54.000 0.106 0.000 0.873 75 D CB 1.535 42.489 40.800 0.258 0.000 0.955 75 D HN -0.617 7.634 8.370 0.096 0.177 0.515 76 H N 2.217 121.244 119.070 -0.071 0.000 3.286 76 H HA -0.439 4.149 4.556 -0.207 -0.156 0.245 76 H C -0.926 174.215 175.328 -0.312 0.000 0.932 76 H CA 0.887 56.820 56.048 -0.192 0.000 1.407 76 H CB -0.924 28.734 29.762 -0.173 0.000 1.540 76 H HN -0.501 7.859 8.280 0.133 0.000 0.516 77 G N 5.915 114.499 108.800 -0.361 0.000 2.791 77 G HA2 0.156 3.622 3.960 -0.823 0.000 0.158 77 G HA3 0.156 3.839 3.960 -0.461 0.000 0.158 77 G C -2.937 171.634 174.900 -0.549 0.000 1.193 77 G CA 0.350 45.101 45.100 -0.582 0.000 1.032 77 G HN -0.513 7.674 8.290 -0.173 0.000 0.557 78 T N 1.831 116.172 114.554 -0.355 0.000 2.930 78 T HA 0.420 4.935 4.350 -0.039 -0.189 0.313 78 T C -1.432 173.225 174.700 -0.072 0.000 1.019 78 T CA -0.357 61.670 62.100 -0.122 0.000 1.004 78 T CB 1.518 70.381 68.868 -0.008 0.000 0.987 78 T HN -0.155 7.871 8.240 -0.357 0.000 0.456 79 Y N 7.457 127.789 120.300 0.054 0.000 2.402 79 Y HA 0.357 5.183 4.550 0.133 -0.196 0.333 79 Y C 0.486 176.440 175.900 0.091 0.000 1.076 79 Y CA 0.395 58.584 58.100 0.149 0.000 1.299 79 Y CB 0.629 39.276 38.460 0.313 0.000 1.197 79 Y HN -0.147 8.377 8.280 0.405 0.000 0.517 80 T N 6.330 120.973 114.554 0.147 0.000 2.770 80 T HA 0.372 4.865 4.350 -0.054 -0.175 0.283 80 T C -1.275 173.322 174.700 -0.172 0.000 0.988 80 T CA -0.450 61.637 62.100 -0.022 0.000 0.957 80 T CB 1.331 70.179 68.868 -0.033 0.000 0.930 80 T HN 0.465 8.794 8.240 0.148 0.000 0.443 81 C N 8.678 127.732 119.300 -0.410 0.000 2.225 81 C HA 0.352 4.489 4.460 -0.808 -0.162 0.323 81 C C -1.436 173.383 174.990 -0.284 0.000 1.164 81 C CA -1.685 56.915 59.018 -0.697 0.000 1.565 81 C CB 0.223 27.233 27.740 -1.217 0.000 2.124 81 C HN 0.487 8.494 8.230 -0.371 0.000 0.461 82 L N 9.300 130.419 121.223 -0.174 0.000 2.331 82 L HA 0.248 4.612 4.340 0.040 0.000 0.278 82 L C -2.675 174.202 176.870 0.012 0.000 1.106 82 L CA -0.498 54.327 54.840 -0.024 0.000 0.824 82 L CB 2.000 44.041 42.059 -0.031 0.000 1.142 82 L HN -0.169 7.929 8.230 -0.221 0.000 0.443 83 A N 5.452 128.311 122.820 0.065 0.000 2.457 83 A HA 0.909 5.487 4.320 -0.037 -0.280 0.283 83 A C -2.117 175.426 177.584 -0.068 0.000 1.166 83 A CA -1.441 50.575 52.037 -0.036 0.000 0.740 83 A CB 2.364 21.262 19.000 -0.171 0.000 1.181 83 A HN 0.917 9.140 8.150 0.122 0.000 0.446 84 E N 3.547 123.717 120.200 -0.049 0.000 2.343 84 E HA 0.592 4.989 4.350 -0.058 -0.082 0.270 84 E C -1.999 174.576 176.600 -0.042 0.000 0.895 84 E CA -2.013 54.361 56.400 -0.044 0.000 0.767 84 E CB 3.989 33.675 29.700 -0.022 0.000 1.248 84 E HN -0.243 8.094 8.360 -0.038 0.000 0.440 85 N N 2.413 121.089 118.700 -0.041 0.000 3.157 85 N HA 0.183 4.907 4.740 -0.027 0.000 0.291 85 N C -0.661 174.834 175.510 -0.025 0.000 1.515 85 N CA -1.353 51.677 53.050 -0.033 0.000 0.807 85 N CB 1.208 39.670 38.487 -0.041 0.000 1.672 85 N HN 0.695 9.050 8.380 -0.042 0.000 0.592 86 A N -2.241 120.566 122.820 -0.021 0.000 2.125 86 A HA -0.081 4.231 4.320 -0.014 0.000 0.219 86 A C -0.460 177.114 177.584 -0.018 0.000 1.156 86 A CA 1.848 53.875 52.037 -0.016 0.000 0.671 86 A CB -0.317 18.675 19.000 -0.013 0.000 0.794 86 A HN 0.488 8.626 8.150 -0.021 0.000 0.459 87 L N -2.864 118.345 121.223 -0.023 0.000 2.121 87 L HA 0.127 4.455 4.340 -0.019 0.000 0.200 87 L C 1.064 177.920 176.870 -0.024 0.000 1.132 87 L CA 1.256 56.083 54.840 -0.023 0.000 0.782 87 L CB 0.438 42.480 42.059 -0.028 0.000 0.940 87 L HN -0.132 8.250 8.230 -0.027 -0.169 0.458 88 G N -4.748 104.033 108.800 -0.031 0.000 3.211 88 G HA2 0.408 4.355 3.960 -0.021 0.000 0.262 88 G HA3 0.408 4.349 3.960 -0.031 0.000 0.262 88 G C -3.062 171.818 174.900 -0.033 0.000 1.352 88 G CA -0.788 44.295 45.100 -0.029 0.000 1.004 88 G HN 0.002 8.552 8.290 -0.039 -0.283 0.559 89 Q N -1.413 118.371 119.800 -0.027 0.000 2.284 89 Q HA 0.447 4.766 4.340 -0.035 0.000 0.269 89 Q C -2.155 173.842 176.000 -0.005 0.000 1.026 89 Q CA -1.079 54.712 55.803 -0.021 0.000 0.831 89 Q CB 3.414 32.147 28.738 -0.009 0.000 1.322 89 Q HN -0.018 8.240 8.270 -0.021 0.000 0.419 90 V N -2.400 117.516 119.914 0.004 0.000 3.114 90 V HA 0.641 4.807 4.120 0.075 0.000 0.308 90 V C -2.419 173.797 176.094 0.202 0.000 1.168 90 V CA -2.365 59.983 62.300 0.081 0.000 1.015 90 V CB 3.706 35.562 31.823 0.056 0.000 1.050 90 V HN 0.872 8.945 8.190 -0.018 0.107 0.433 91 S N 1.496 117.347 115.700 0.253 0.000 2.556 91 S HA 0.694 5.474 4.470 0.286 -0.138 0.271 91 S C -1.185 173.409 174.600 -0.010 0.000 1.135 91 S CA -1.228 57.078 58.200 0.176 0.000 0.858 91 S CB 2.392 65.618 63.200 0.044 0.000 1.114 91 S HN 0.168 8.598 8.310 0.201 0.000 0.468 92 C N 0.011 119.132 119.300 -0.297 0.000 2.994 92 C HA 0.497 4.809 4.460 -0.247 0.000 0.304 92 C C -1.780 173.049 174.990 -0.268 0.000 1.273 92 C CA -2.294 56.472 59.018 -0.419 0.000 1.537 92 C CB 3.202 30.377 27.740 -0.942 0.000 2.001 92 C HN 0.099 8.153 8.230 -0.293 0.000 0.471 93 S N 0.648 116.255 115.700 -0.155 0.000 2.715 93 S HA 0.778 5.370 4.470 -0.036 -0.143 0.307 93 S C -1.667 172.948 174.600 0.024 0.000 1.119 93 S CA -1.246 56.931 58.200 -0.038 0.000 0.937 93 S CB 3.319 66.530 63.200 0.018 0.000 1.150 93 S HN -0.069 8.152 8.310 -0.149 0.000 0.521 94 A N -3.101 119.799 122.820 0.134 0.000 2.602 94 A HA 0.328 4.747 4.320 0.165 0.000 0.290 94 A C -3.039 174.731 177.584 0.309 0.000 1.114 94 A CA -0.235 51.923 52.037 0.202 0.000 0.683 94 A CB 2.942 22.072 19.000 0.217 0.000 1.281 94 A HN -0.185 8.054 8.150 0.149 0.000 0.416 95 W N 1.650 123.002 121.300 0.088 0.000 2.521 95 W HA 0.454 5.352 4.660 0.122 -0.165 0.310 95 W C -2.221 174.330 176.519 0.054 0.000 1.000 95 W CA -0.790 56.606 57.345 0.086 0.000 1.353 95 W CB 1.967 31.455 29.460 0.047 0.000 1.276 95 W HN 0.189 8.558 8.180 0.316 0.000 0.417 96 V N 9.394 129.248 119.914 -0.101 0.000 2.427 96 V HA 0.535 4.704 4.120 -0.156 -0.142 0.286 96 V C -0.762 175.163 176.094 -0.282 0.000 1.034 96 V CA -1.185 61.008 62.300 -0.179 0.000 0.893 96 V CB 1.647 33.348 31.823 -0.204 0.000 0.982 96 V HN -0.321 7.784 8.190 -0.142 0.000 0.452 97 T N 3.883 118.249 114.554 -0.313 0.000 2.855 97 T HA 0.431 4.423 4.350 -0.597 0.000 0.281 97 T C -1.174 173.247 174.700 -0.465 0.000 1.007 97 T CA -1.783 60.051 62.100 -0.443 0.000 1.009 97 T CB 1.972 70.622 68.868 -0.365 0.000 0.983 97 T HN 0.893 8.962 8.240 -0.285 0.000 0.455 98 V N 4.677 124.348 119.914 -0.405 0.000 2.325 98 V HA 0.330 4.446 4.120 -0.292 -0.172 0.280 98 V C 0.084 176.050 176.094 -0.214 0.000 1.016 98 V CA -1.323 60.820 62.300 -0.261 0.000 0.818 98 V CB 0.840 32.619 31.823 -0.072 0.000 1.019 98 V HN 0.370 8.287 8.190 -0.455 0.000 0.434 99 H N 0.000 119.032 119.070 -0.064 0.000 2.539 99 H HA 0.000 4.526 4.556 -0.050 0.000 0.296 99 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 99 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 99 H HN 0.000 8.002 8.280 -0.463 0.000 0.496