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 2cs4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEL KVWVDGVQRI VCGVTEVTTC QEVVIALAQA IGRTGRYTLI DATA SEQUENCE EKWRDTERHL APHENPIISL NKWGQYASDV QLILRRTGPS GPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.159 116.862 115.700 0.005 0.000 2.654 2 S HA 0.388 4.861 4.470 0.004 0.000 0.283 2 S C -1.114 173.487 174.600 0.003 0.000 1.180 2 S CA -0.296 57.907 58.200 0.004 0.000 1.021 2 S CB 0.249 63.452 63.200 0.005 0.000 1.018 2 S HN -0.027 8.286 8.310 0.005 0.000 0.532 3 S N 1.275 116.976 115.700 0.002 0.000 2.558 3 S HA 0.160 4.630 4.470 -0.000 0.000 0.277 3 S C -1.411 173.189 174.600 -0.000 0.000 1.143 3 S CA 0.198 58.398 58.200 0.000 0.000 0.865 3 S CB 1.285 64.485 63.200 0.000 0.000 1.102 3 S HN 0.191 8.502 8.310 0.002 0.000 0.454 4 G N 1.990 110.790 108.800 -0.001 0.000 2.608 4 G HA2 0.250 4.209 3.960 -0.001 0.000 0.285 4 G HA3 0.250 4.209 3.960 -0.001 0.000 0.285 4 G C -0.013 174.885 174.900 -0.003 0.000 1.407 4 G CA 0.449 45.548 45.100 -0.002 0.000 1.276 4 G HN -0.076 8.213 8.290 -0.002 0.000 0.587 5 S N 2.401 118.099 115.700 -0.003 0.000 2.343 5 S HA -0.229 4.238 4.470 -0.005 0.000 0.219 5 S C 0.499 175.096 174.600 -0.005 0.000 1.033 5 S CA 1.372 59.569 58.200 -0.004 0.000 1.014 5 S CB 0.272 63.469 63.200 -0.004 0.000 0.915 5 S HN 0.237 8.545 8.310 -0.003 0.000 0.435 6 S N 2.126 117.824 115.700 -0.005 0.000 2.516 6 S HA 0.025 4.491 4.470 -0.006 0.000 0.282 6 S C -0.676 173.920 174.600 -0.006 0.000 1.286 6 S CA 0.669 58.866 58.200 -0.005 0.000 1.066 6 S CB 0.383 63.581 63.200 -0.004 0.000 0.884 6 S HN -0.399 7.909 8.310 -0.004 0.000 0.491 7 G N 2.009 110.805 108.800 -0.008 0.000 2.687 7 G HA2 0.485 4.525 3.960 -0.007 0.000 0.291 7 G HA3 0.485 4.533 3.960 -0.010 -0.094 0.291 7 G C -2.163 172.730 174.900 -0.011 0.000 1.420 7 G CA -0.262 44.833 45.100 -0.009 0.000 0.796 7 G HN -0.210 8.075 8.290 -0.008 0.000 0.485 8 M N -0.540 119.053 119.600 -0.012 0.000 2.464 8 M HA 0.157 4.628 4.480 -0.015 0.000 0.308 8 M C -1.302 174.985 176.300 -0.021 0.000 1.127 8 M CA -0.655 54.636 55.300 -0.015 0.000 0.913 8 M CB 3.937 36.531 32.600 -0.010 0.000 1.689 8 M HN 0.245 8.440 8.290 -0.012 0.088 0.445 9 E N 1.710 121.894 120.200 -0.027 0.000 2.180 9 E HA 0.038 4.582 4.350 -0.039 -0.218 0.283 9 E C -0.841 175.733 176.600 -0.044 0.000 1.061 9 E CA -0.594 55.783 56.400 -0.038 0.000 0.861 9 E CB 0.602 30.276 29.700 -0.043 0.000 1.056 9 E HN 0.084 8.430 8.360 -0.024 0.000 0.407 10 L N 6.604 127.797 121.223 -0.049 0.000 2.265 10 L HA 0.147 4.461 4.340 -0.044 0.000 0.289 10 L C -1.263 175.555 176.870 -0.087 0.000 1.033 10 L CA -1.133 53.675 54.840 -0.053 0.000 0.814 10 L CB 1.499 43.535 42.059 -0.038 0.000 1.203 10 L HN -0.284 7.917 8.230 -0.049 0.000 0.423 11 K N 7.494 127.831 120.400 -0.106 0.000 2.315 11 K HA 0.021 4.215 4.320 -0.211 0.000 0.291 11 K C -1.639 174.842 176.600 -0.198 0.000 1.074 11 K CA -0.509 55.668 56.287 -0.183 0.000 0.936 11 K CB -0.771 31.612 32.500 -0.195 0.000 1.049 11 K HN 0.413 8.614 8.250 -0.081 0.000 0.471 12 V N 2.854 122.633 119.914 -0.226 0.000 2.623 12 V HA 0.194 4.384 4.120 -0.111 -0.137 0.304 12 V C -1.353 174.636 176.094 -0.175 0.000 1.054 12 V CA -1.491 60.718 62.300 -0.152 0.000 0.882 12 V CB 3.108 34.891 31.823 -0.066 0.000 1.002 12 V HN -0.217 7.833 8.190 -0.234 0.000 0.424 13 W N 6.710 127.994 121.300 -0.026 0.000 2.446 13 W HA -0.045 4.601 4.660 -0.024 0.000 0.316 13 W C -0.808 175.691 176.519 -0.034 0.000 1.376 13 W CA 0.651 57.981 57.345 -0.026 0.000 1.300 13 W CB -0.026 29.422 29.460 -0.019 0.000 1.351 13 W HN 0.794 8.952 8.180 0.141 0.107 0.530 14 V N 5.628 125.650 119.914 0.181 0.000 2.349 14 V HA 0.236 4.396 4.120 0.067 0.000 0.284 14 V C -0.662 175.491 176.094 0.099 0.000 1.014 14 V CA -0.609 61.740 62.300 0.082 0.000 0.826 14 V CB 1.493 33.312 31.823 -0.006 0.000 1.009 14 V HN 0.437 8.605 8.190 0.169 0.123 0.431 15 D N 8.467 128.922 120.400 0.092 0.000 2.835 15 D HA -0.282 4.396 4.640 0.063 0.000 0.230 15 D C 0.204 176.563 176.300 0.097 0.000 1.130 15 D CA 0.882 54.927 54.000 0.075 0.000 0.738 15 D CB -1.222 39.609 40.800 0.052 0.000 1.090 15 D HN 0.920 9.342 8.370 0.087 0.000 0.433 16 G N -4.797 104.086 108.800 0.139 0.000 2.253 16 G HA2 -0.391 3.580 3.960 0.018 0.000 0.251 16 G HA3 -0.391 3.608 3.960 0.063 0.000 0.251 16 G C -1.191 173.922 174.900 0.355 0.000 0.998 16 G CA 0.168 45.347 45.100 0.131 0.000 0.621 16 G HN 0.024 8.394 8.290 0.157 0.014 0.524 17 V N 2.868 122.980 119.914 0.330 0.000 2.409 17 V HA 0.191 4.551 4.120 0.400 0.000 0.291 17 V C -1.806 174.367 176.094 0.132 0.000 1.020 17 V CA -2.416 60.051 62.300 0.278 0.000 0.848 17 V CB 1.661 33.555 31.823 0.118 0.000 0.990 17 V HN -0.663 7.454 8.190 0.226 0.208 0.430 18 Q N 9.214 128.902 119.800 -0.185 0.000 2.263 18 Q HA -0.104 4.154 4.340 -0.460 -0.194 0.270 18 Q C -0.761 175.083 176.000 -0.260 0.000 1.104 18 Q CA 0.837 56.328 55.803 -0.519 0.000 0.909 18 Q CB -0.083 28.017 28.738 -1.065 0.000 1.214 18 Q HN 0.548 8.693 8.270 -0.208 0.000 0.400 19 R N 6.585 126.981 120.500 -0.174 0.000 2.265 19 R HA 0.185 4.462 4.340 -0.105 0.000 0.319 19 R C -1.036 175.189 176.300 -0.124 0.000 1.006 19 R CA -1.167 54.863 56.100 -0.117 0.000 0.880 19 R CB 1.509 31.764 30.300 -0.074 0.000 1.077 19 R HN 0.053 8.227 8.270 -0.160 0.000 0.454 20 I N 3.940 124.447 120.570 -0.105 0.000 2.581 20 I HA 0.024 4.276 4.170 -0.107 -0.146 0.288 20 I C 0.196 176.272 176.117 -0.068 0.000 1.047 20 I CA -2.313 58.932 61.300 -0.092 0.000 1.374 20 I CB 0.286 38.239 38.000 -0.080 0.000 1.423 20 I HN 0.343 8.496 8.210 -0.095 0.000 0.549 21 V N 5.786 125.664 119.914 -0.060 0.000 2.443 21 V HA 0.262 4.356 4.120 -0.043 0.000 0.293 21 V C -1.383 174.690 176.094 -0.036 0.000 1.021 21 V CA -1.008 61.265 62.300 -0.046 0.000 0.848 21 V CB 2.166 33.962 31.823 -0.044 0.000 0.998 21 V HN 0.284 8.435 8.190 -0.064 0.000 0.424 22 C N 5.782 125.064 119.300 -0.030 0.000 2.350 22 C HA 0.386 4.832 4.460 -0.024 0.000 0.348 22 C C 0.751 175.730 174.990 -0.018 0.000 1.260 22 C CA -0.659 58.345 59.018 -0.024 0.000 1.966 22 C CB 1.923 29.650 27.740 -0.022 0.000 2.380 22 C HN 0.553 8.765 8.230 -0.030 0.000 0.535 23 G N 4.100 112.891 108.800 -0.015 0.000 2.541 23 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.201 23 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.201 23 G C -0.884 174.012 174.900 -0.008 0.000 1.026 23 G CA -0.192 44.902 45.100 -0.010 0.000 0.687 23 G HN 0.317 8.670 8.290 -0.015 -0.072 0.492 24 V N 4.344 124.252 119.914 -0.010 0.000 2.694 24 V HA -0.240 3.877 4.120 -0.004 0.000 0.306 24 V C -0.781 175.310 176.094 -0.005 0.000 1.054 24 V CA 1.303 63.599 62.300 -0.007 0.000 1.161 24 V CB -0.185 31.632 31.823 -0.010 0.000 0.916 24 V HN -0.038 8.080 8.190 -0.014 0.064 0.490 25 T N 1.846 116.400 114.554 -0.001 0.000 2.883 25 T HA 0.200 4.550 4.350 -0.000 0.000 0.296 25 T C 0.038 174.741 174.700 0.005 0.000 1.117 25 T CA -2.650 59.451 62.100 0.001 0.000 1.006 25 T CB 3.345 72.214 68.868 0.001 0.000 1.191 25 T HN -0.553 7.688 8.240 0.001 0.000 0.508 26 E N 0.264 120.468 120.200 0.005 0.000 2.136 26 E HA -0.422 3.933 4.350 0.010 0.000 0.208 26 E C 0.928 177.534 176.600 0.010 0.000 1.035 26 E CA 3.139 59.544 56.400 0.008 0.000 0.838 26 E CB -0.579 29.125 29.700 0.006 0.000 0.748 26 E HN 0.361 8.724 8.360 0.004 0.000 0.459 27 V N -4.896 115.023 119.914 0.009 0.000 2.261 27 V HA -0.284 3.844 4.120 0.013 0.000 0.246 27 V C 0.572 176.674 176.094 0.014 0.000 1.047 27 V CA 1.644 63.950 62.300 0.011 0.000 1.015 27 V CB 0.086 31.914 31.823 0.009 0.000 0.642 27 V HN -0.391 7.796 8.190 0.007 0.007 0.446 28 T N 1.933 116.493 114.554 0.011 0.000 2.704 28 T HA -0.299 4.231 4.350 0.013 -0.172 0.271 28 T C -0.211 174.498 174.700 0.015 0.000 1.000 28 T CA 2.744 64.851 62.100 0.012 0.000 1.216 28 T CB 0.035 68.907 68.868 0.007 0.000 0.961 28 T HN -0.633 7.550 8.240 0.008 0.062 0.515 29 T N 3.695 118.261 114.554 0.020 0.000 2.732 29 T HA -0.101 4.263 4.350 0.023 0.000 0.287 29 T C 0.470 175.179 174.700 0.015 0.000 0.993 29 T CA -0.583 61.530 62.100 0.023 0.000 0.966 29 T CB 1.341 70.230 68.868 0.035 0.000 1.047 29 T HN -0.352 7.901 8.240 0.021 0.000 0.527 30 C N 0.291 119.596 119.300 0.008 0.000 2.429 30 C HA -0.422 4.043 4.460 0.008 0.000 0.277 30 C C 1.675 176.673 174.990 0.012 0.000 1.262 30 C CA 5.505 64.525 59.018 0.004 0.000 1.733 30 C CB 0.064 27.798 27.740 -0.010 0.000 2.010 30 C HN 0.408 8.543 8.230 0.004 0.097 0.483 31 Q N 0.150 119.958 119.800 0.013 0.000 2.152 31 Q HA -0.432 3.927 4.340 0.032 0.000 0.206 31 Q C 1.934 177.951 176.000 0.028 0.000 0.985 31 Q CA 3.294 59.112 55.803 0.026 0.000 0.863 31 Q CB -0.377 28.380 28.738 0.031 0.000 0.904 31 Q HN -0.248 8.026 8.270 0.007 0.000 0.422 32 E N -1.857 118.356 120.200 0.022 0.000 2.208 32 E HA -0.214 4.148 4.350 0.021 0.000 0.193 32 E C 2.306 178.912 176.600 0.011 0.000 0.988 32 E CA 2.361 58.772 56.400 0.018 0.000 0.828 32 E CB 0.069 29.778 29.700 0.015 0.000 0.763 32 E HN -0.469 7.794 8.360 0.021 0.109 0.478 33 V N 0.427 120.346 119.914 0.009 0.000 2.341 33 V HA -0.295 3.821 4.120 -0.007 0.000 0.240 33 V C 1.485 177.577 176.094 -0.005 0.000 1.035 33 V CA 3.669 65.968 62.300 -0.001 0.000 1.033 33 V CB 0.354 32.175 31.823 -0.003 0.000 0.678 33 V HN -0.329 7.707 8.190 0.012 0.162 0.464 34 V N 0.170 120.090 119.914 0.011 0.000 2.363 34 V HA -0.491 3.625 4.120 -0.007 0.000 0.254 34 V C 1.255 177.362 176.094 0.022 0.000 1.074 34 V CA 4.088 66.401 62.300 0.022 0.000 1.069 34 V CB 0.191 32.058 31.823 0.073 0.000 0.659 34 V HN 0.203 8.403 8.190 0.017 0.000 0.455 35 I N -2.287 118.305 120.570 0.037 0.000 2.333 35 I HA -0.432 3.788 4.170 0.082 0.000 0.246 35 I C 1.333 177.455 176.117 0.010 0.000 1.106 35 I CA 3.238 64.565 61.300 0.046 0.000 1.411 35 I CB -0.435 37.594 38.000 0.049 0.000 1.082 35 I HN -0.815 7.394 8.210 0.034 0.022 0.420 36 A N 0.766 123.584 122.820 -0.003 0.000 1.892 36 A HA -0.356 3.960 4.320 -0.006 0.000 0.218 36 A C 2.135 179.697 177.584 -0.036 0.000 1.188 36 A CA 3.203 55.231 52.037 -0.014 0.000 0.631 36 A CB -1.046 17.945 19.000 -0.015 0.000 0.822 36 A HN -0.670 7.404 8.150 0.002 0.078 0.447 37 L N -2.121 119.064 121.223 -0.063 0.000 1.976 37 L HA -0.506 3.787 4.340 -0.079 0.000 0.209 37 L C 1.992 178.785 176.870 -0.128 0.000 1.071 37 L CA 3.207 57.986 54.840 -0.101 0.000 0.746 37 L CB -0.454 41.522 42.059 -0.138 0.000 0.890 37 L HN -0.146 8.050 8.230 -0.057 0.000 0.432 38 A N -2.175 120.539 122.820 -0.177 0.000 1.958 38 A HA -0.465 3.692 4.320 -0.271 0.000 0.221 38 A C 2.658 180.225 177.584 -0.028 0.000 1.178 38 A CA 3.115 55.060 52.037 -0.154 0.000 0.642 38 A CB -1.007 17.984 19.000 -0.016 0.000 0.816 38 A HN -0.560 7.481 8.150 -0.181 0.000 0.453 39 Q N -2.526 117.268 119.800 -0.011 0.000 2.123 39 Q HA -0.249 4.104 4.340 0.021 0.000 0.199 39 Q C 2.358 178.354 176.000 -0.007 0.000 0.966 39 Q CA 2.678 58.484 55.803 0.005 0.000 0.845 39 Q CB 0.134 28.877 28.738 0.009 0.000 0.907 39 Q HN -0.018 8.226 8.270 -0.018 0.015 0.439 40 A N -0.990 121.816 122.820 -0.024 0.000 1.898 40 A HA -0.141 4.169 4.320 -0.016 0.000 0.216 40 A C 2.016 179.587 177.584 -0.023 0.000 1.181 40 A CA 2.480 54.503 52.037 -0.024 0.000 0.620 40 A CB -0.363 18.616 19.000 -0.034 0.000 0.819 40 A HN -0.317 7.709 8.150 -0.034 0.103 0.442 41 I N -7.951 112.598 120.570 -0.035 0.000 2.546 41 I HA -0.220 3.938 4.170 -0.021 0.000 0.255 41 I C 0.775 176.890 176.117 -0.004 0.000 1.163 41 I CA 1.259 62.544 61.300 -0.026 0.000 1.457 41 I CB 0.442 38.414 38.000 -0.047 0.000 1.092 41 I HN -0.050 8.128 8.210 -0.053 0.000 0.434 42 G N -1.408 107.395 108.800 0.004 0.000 1.920 42 G HA2 -0.252 3.718 3.960 0.017 0.000 0.210 42 G HA3 -0.252 3.721 3.960 0.022 0.000 0.210 42 G C -1.661 173.264 174.900 0.042 0.000 1.302 42 G CA -0.578 44.535 45.100 0.021 0.000 1.333 42 G HN -0.460 7.703 8.290 -0.004 0.125 0.452 43 R N 3.903 124.438 120.500 0.058 0.000 2.655 43 R HA -0.272 4.108 4.340 0.066 0.000 0.266 43 R C -1.157 175.220 176.300 0.128 0.000 0.981 43 R CA 0.663 56.815 56.100 0.087 0.000 1.098 43 R CB 0.122 30.485 30.300 0.105 0.000 0.928 43 R HN 0.146 8.446 8.270 0.050 0.000 0.425 44 T N -1.889 112.738 114.554 0.122 0.000 2.901 44 T HA 0.235 4.717 4.350 0.219 0.000 0.293 44 T C -1.028 173.741 174.700 0.114 0.000 1.084 44 T CA -1.713 60.475 62.100 0.147 0.000 1.008 44 T CB 3.225 72.146 68.868 0.089 0.000 1.170 44 T HN -0.055 8.238 8.240 0.089 0.000 0.509 45 G N 0.077 108.943 108.800 0.110 0.000 2.512 45 G HA2 0.066 4.025 3.960 -0.003 0.000 0.181 45 G HA3 0.066 3.971 3.960 -0.092 0.000 0.181 45 G C -1.770 173.113 174.900 -0.028 0.000 1.173 45 G CA 0.577 45.671 45.100 -0.010 0.000 0.988 45 G HN -0.226 8.170 8.290 0.176 0.000 0.485 46 R N 2.642 123.047 120.500 -0.159 0.000 2.247 46 R HA 0.419 4.754 4.340 -0.009 0.000 0.329 46 R C -1.192 174.977 176.300 -0.219 0.000 1.014 46 R CA -0.880 55.155 56.100 -0.109 0.000 0.907 46 R CB 0.627 30.879 30.300 -0.079 0.000 1.146 46 R HN 0.269 8.401 8.270 -0.229 0.000 0.499 47 Y N 2.954 123.269 120.300 0.026 0.000 2.631 47 Y HA 0.647 5.321 4.550 0.032 -0.105 0.328 47 Y C 0.118 176.037 175.900 0.032 0.000 1.118 47 Y CA -0.610 57.507 58.100 0.029 0.000 1.206 47 Y CB 3.310 41.784 38.460 0.025 0.000 1.337 47 Y HN 0.102 8.489 8.280 0.178 0.000 0.515 48 T N -1.057 113.646 114.554 0.247 0.000 2.816 48 T HA 0.328 4.749 4.350 0.118 0.000 0.299 48 T C -2.520 172.242 174.700 0.103 0.000 1.230 48 T CA -2.514 59.671 62.100 0.142 0.000 1.007 48 T CB 3.375 72.325 68.868 0.136 0.000 1.289 48 T HN 0.479 8.920 8.240 0.336 0.000 0.508 49 L N 3.505 124.763 121.223 0.059 0.000 2.342 49 L HA 0.280 4.643 4.340 0.039 0.000 0.276 49 L C -1.602 175.272 176.870 0.007 0.000 0.997 49 L CA -0.671 54.190 54.840 0.035 0.000 0.838 49 L CB 1.725 43.802 42.059 0.031 0.000 1.224 49 L HN 0.464 8.728 8.230 0.058 0.000 0.416 50 I N 3.881 124.439 120.570 -0.019 0.000 2.493 50 I HA 0.350 4.616 4.170 -0.069 -0.137 0.298 50 I C -1.249 174.874 176.117 0.010 0.000 0.998 50 I CA -1.329 59.932 61.300 -0.064 0.000 1.137 50 I CB 3.405 41.291 38.000 -0.189 0.000 1.310 50 I HN 0.031 8.242 8.210 0.001 0.000 0.445 51 E N 5.076 125.299 120.200 0.038 0.000 2.133 51 E HA 0.714 5.337 4.350 0.073 -0.229 0.274 51 E C -1.306 175.341 176.600 0.078 0.000 0.930 51 E CA -1.494 54.950 56.400 0.075 0.000 0.770 51 E CB 2.434 32.205 29.700 0.118 0.000 1.104 51 E HN -0.154 8.226 8.360 0.033 0.000 0.403 52 K N 7.033 127.479 120.400 0.077 0.000 2.240 52 K HA 0.474 5.045 4.320 0.074 -0.206 0.271 52 K C -1.842 174.823 176.600 0.109 0.000 1.018 52 K CA -1.386 54.945 56.287 0.073 0.000 0.874 52 K CB 2.528 35.049 32.500 0.036 0.000 1.098 52 K HN 0.552 8.746 8.250 0.084 0.106 0.458 53 W N 6.958 128.181 121.300 -0.128 0.000 3.274 53 W HA 0.298 4.846 4.660 -0.187 0.000 0.327 53 W C -1.260 175.173 176.519 -0.142 0.000 1.172 53 W CA -0.261 56.962 57.345 -0.203 0.000 1.217 53 W CB 3.373 32.580 29.460 -0.422 0.000 1.376 53 W HN 0.197 8.472 8.180 0.159 0.000 0.507 54 R N 6.617 126.484 120.500 -1.054 0.000 3.460 54 R HA -0.521 3.359 4.340 -0.767 0.000 0.254 54 R C -1.162 174.871 176.300 -0.444 0.000 1.028 54 R CA 1.578 57.087 56.100 -0.984 0.000 0.688 54 R CB -0.979 28.272 30.300 -1.749 0.000 1.062 54 R HN 0.484 8.082 8.270 -1.119 0.000 0.463 55 D N -4.424 115.824 120.400 -0.253 0.000 2.739 55 D HA -0.359 4.222 4.640 -0.097 0.000 0.240 55 D C -1.863 174.412 176.300 -0.041 0.000 1.114 55 D CA 1.259 55.185 54.000 -0.124 0.000 0.695 55 D CB -0.411 40.313 40.800 -0.126 0.000 1.078 55 D HN 0.093 8.290 8.370 -0.253 0.020 0.434 56 T N 0.562 115.132 114.554 0.027 0.000 2.890 56 T HA 0.172 4.577 4.350 0.092 0.000 0.295 56 T C -1.203 173.571 174.700 0.123 0.000 0.993 56 T CA -0.287 61.886 62.100 0.121 0.000 0.979 56 T CB 2.008 71.037 68.868 0.269 0.000 0.967 56 T HN -0.240 7.998 8.240 0.015 0.012 0.441 57 E N 6.572 126.829 120.200 0.094 0.000 2.134 57 E HA 0.435 4.974 4.350 0.055 -0.157 0.278 57 E C -0.785 175.879 176.600 0.106 0.000 0.959 57 E CA -0.933 55.508 56.400 0.069 0.000 0.783 57 E CB 1.327 31.048 29.700 0.034 0.000 1.095 57 E HN 0.292 8.704 8.360 0.087 0.000 0.399 58 R N 5.175 125.729 120.500 0.091 0.000 2.538 58 R HA 0.327 4.793 4.340 0.211 0.000 0.292 58 R C -1.372 174.980 176.300 0.087 0.000 1.008 58 R CA -1.506 54.681 56.100 0.145 0.000 0.896 58 R CB 2.353 32.755 30.300 0.169 0.000 1.187 58 R HN -0.188 8.118 8.270 0.059 0.000 0.440 59 H N 4.168 123.277 119.070 0.064 0.000 2.562 59 H HA 0.025 4.613 4.556 0.054 0.000 0.352 59 H C -0.406 174.945 175.328 0.037 0.000 1.125 59 H CA 0.494 56.571 56.048 0.049 0.000 1.379 59 H CB 0.938 30.722 29.762 0.037 0.000 1.464 59 H HN 0.299 8.847 8.280 0.447 0.000 0.563 60 L N 1.959 123.251 121.223 0.116 0.000 2.331 60 L HA 0.306 4.737 4.340 0.047 -0.062 0.268 60 L C -1.744 175.117 176.870 -0.015 0.000 1.015 60 L CA -1.354 53.512 54.840 0.044 0.000 0.807 60 L CB 2.923 44.996 42.059 0.024 0.000 1.293 60 L HN -0.038 8.251 8.230 0.099 0.000 0.451 61 A N -1.177 121.560 122.820 -0.138 0.000 2.279 61 A HA 0.387 4.588 4.320 -0.198 0.000 0.303 61 A C -0.895 176.471 177.584 -0.362 0.000 1.108 61 A CA -2.409 49.418 52.037 -0.350 0.000 0.830 61 A CB -0.227 18.277 19.000 -0.826 0.000 1.106 61 A HN 0.159 8.638 8.150 -0.128 -0.406 0.493 62 P HA -0.105 4.275 4.420 -0.066 0.000 0.226 62 P C -0.345 176.899 177.300 -0.093 0.000 1.153 62 P CA 1.780 64.807 63.100 -0.122 0.000 0.777 62 P CB 0.468 32.157 31.700 -0.019 0.000 0.794 63 H N -6.500 112.586 119.070 0.028 0.000 2.547 63 H HA 0.046 4.614 4.556 0.020 0.000 0.272 63 H C -0.037 175.302 175.328 0.020 0.000 0.971 63 H CA -0.887 55.173 56.048 0.021 0.000 1.245 63 H CB -0.644 29.128 29.762 0.016 0.000 1.440 63 H HN -0.054 7.608 8.280 -0.955 0.045 0.540 64 E N 0.952 121.084 120.200 -0.113 0.000 2.354 64 E HA -0.065 4.338 4.350 0.088 0.000 0.269 64 E C -0.836 175.765 176.600 0.002 0.000 1.036 64 E CA -0.186 56.211 56.400 -0.005 0.000 0.876 64 E CB 0.731 30.398 29.700 -0.054 0.000 1.009 64 E HN -0.768 7.173 8.360 -0.450 0.149 0.416 65 N N 4.068 122.783 118.700 0.025 0.000 2.529 65 N HA 0.134 4.954 4.740 0.019 -0.069 0.278 65 N C -0.467 175.055 175.510 0.021 0.000 1.146 65 N CA -0.949 52.113 53.050 0.021 0.000 0.980 65 N CB -0.079 38.422 38.487 0.023 0.000 1.124 65 N HN 0.292 8.694 8.380 0.036 0.000 0.458 66 P HA -0.074 4.365 4.420 0.032 0.000 0.214 66 P C 0.902 178.223 177.300 0.035 0.000 1.162 66 P CA 2.076 65.192 63.100 0.026 0.000 0.874 66 P CB 0.671 32.380 31.700 0.016 0.000 0.784 67 I N -2.787 117.799 120.570 0.026 0.000 2.226 67 I HA -0.434 3.755 4.170 0.031 0.000 0.245 67 I C 1.784 177.922 176.117 0.036 0.000 1.100 67 I CA 3.446 64.763 61.300 0.028 0.000 1.374 67 I CB -0.415 37.595 38.000 0.017 0.000 1.057 67 I HN -0.071 8.151 8.210 0.019 0.000 0.413 68 I N -0.965 119.621 120.570 0.027 0.000 2.202 68 I HA -0.431 3.748 4.170 0.016 0.000 0.242 68 I C 2.154 178.286 176.117 0.024 0.000 1.091 68 I CA 1.968 63.280 61.300 0.020 0.000 1.368 68 I CB -1.536 36.471 38.000 0.012 0.000 1.058 68 I HN -0.191 8.034 8.210 0.024 0.000 0.410 69 S N -0.800 114.922 115.700 0.038 0.000 2.407 69 S HA -0.349 4.129 4.470 0.014 0.000 0.235 69 S C 1.479 176.156 174.600 0.128 0.000 1.036 69 S CA 3.807 62.041 58.200 0.056 0.000 1.013 69 S CB -0.183 63.062 63.200 0.074 0.000 0.820 69 S HN -0.312 8.019 8.310 0.036 0.000 0.476 70 L N -1.296 120.021 121.223 0.156 0.000 2.130 70 L HA -0.193 4.452 4.340 0.508 0.000 0.200 70 L C 1.873 178.886 176.870 0.239 0.000 1.075 70 L CA 2.015 57.022 54.840 0.278 0.000 0.768 70 L CB 0.195 42.352 42.059 0.165 0.000 0.933 70 L HN -0.906 7.252 8.230 0.104 0.134 0.451 71 N N -0.604 118.160 118.700 0.108 0.000 2.111 71 N HA -0.482 4.302 4.740 0.074 0.000 0.197 71 N C 1.168 176.695 175.510 0.029 0.000 1.011 71 N CA 2.673 55.760 53.050 0.062 0.000 0.880 71 N CB -0.699 37.802 38.487 0.023 0.000 1.031 71 N HN -0.122 8.308 8.380 0.084 0.000 0.444 72 K N -2.738 117.628 120.400 -0.056 0.000 2.030 72 K HA -0.339 3.881 4.320 -0.167 0.000 0.222 72 K C 2.533 179.009 176.600 -0.208 0.000 1.056 72 K CA 2.415 58.570 56.287 -0.220 0.000 0.957 72 K CB -0.237 31.994 32.500 -0.449 0.000 0.727 72 K HN -0.635 7.578 8.250 -0.039 0.014 0.452 73 W N -3.124 118.134 121.300 -0.070 0.000 2.318 73 W HA -0.376 4.225 4.660 -0.098 0.000 0.313 73 W C 1.442 177.948 176.519 -0.021 0.000 1.221 73 W CA 1.733 59.034 57.345 -0.074 0.000 1.266 73 W CB 0.135 29.530 29.460 -0.108 0.000 1.150 73 W HN -0.390 7.649 8.180 -0.235 0.000 0.496 74 G N -3.393 105.534 108.800 0.212 0.000 3.729 74 G HA2 -0.614 3.397 3.960 0.085 0.000 0.327 74 G HA3 -0.614 3.391 3.960 0.075 0.000 0.327 74 G C 1.354 176.309 174.900 0.091 0.000 1.293 74 G CA 1.547 46.713 45.100 0.110 0.000 1.011 74 G HN -0.664 7.713 8.290 0.247 0.062 0.673 75 Q N 4.390 124.230 119.800 0.066 0.000 2.096 75 Q HA -0.279 4.019 4.340 -0.070 0.000 0.204 75 Q C 0.670 176.592 176.000 -0.129 0.000 0.982 75 Q CA 2.222 57.997 55.803 -0.046 0.000 0.850 75 Q CB 0.166 28.868 28.738 -0.059 0.000 0.901 75 Q HN 0.021 8.342 8.270 0.085 0.000 0.422 76 Y N -1.660 118.710 120.300 0.117 0.000 2.833 76 Y HA 0.230 4.833 4.550 0.089 0.000 0.339 76 Y C -0.799 175.101 175.900 -0.001 0.000 1.032 76 Y CA -1.087 57.066 58.100 0.087 0.000 1.450 76 Y CB -0.522 38.009 38.460 0.117 0.000 1.296 76 Y HN -0.741 7.713 8.280 0.301 0.006 0.535 77 A N 0.340 123.247 122.820 0.145 0.000 1.911 77 A HA -0.024 4.330 4.320 0.057 0.000 0.212 77 A C 1.059 178.656 177.584 0.021 0.000 1.189 77 A CA 1.946 54.041 52.037 0.097 0.000 0.639 77 A CB 0.313 19.403 19.000 0.150 0.000 0.839 77 A HN -0.589 7.550 8.150 0.112 0.078 0.449 78 S N -1.106 114.617 115.700 0.038 0.000 2.359 78 S HA -0.354 4.128 4.470 0.019 0.000 0.224 78 S C 0.750 175.381 174.600 0.052 0.000 1.035 78 S CA 2.584 60.802 58.200 0.031 0.000 1.018 78 S CB -0.095 63.118 63.200 0.021 0.000 0.876 78 S HN 0.224 8.559 8.310 0.041 0.000 0.448 79 D N 0.224 120.688 120.400 0.107 0.000 2.172 79 D HA -0.181 4.539 4.640 0.133 0.000 0.196 79 D C 0.007 176.387 176.300 0.133 0.000 0.999 79 D CA 2.104 56.204 54.000 0.167 0.000 0.856 79 D CB -0.122 40.889 40.800 0.351 0.000 0.934 79 D HN 0.174 8.620 8.370 0.127 0.000 0.453 80 V N -0.157 119.775 119.914 0.031 0.000 2.585 80 V HA -0.270 4.038 4.120 0.047 -0.160 0.296 80 V C -0.536 175.574 176.094 0.027 0.000 1.035 80 V CA 0.693 62.965 62.300 -0.046 0.000 1.084 80 V CB -0.215 31.401 31.823 -0.345 0.000 0.953 80 V HN -0.814 7.241 8.190 -0.039 0.111 0.483 81 Q N 4.881 124.730 119.800 0.082 0.000 2.297 81 Q HA 0.297 4.696 4.340 0.098 0.000 0.268 81 Q C -1.251 174.832 176.000 0.138 0.000 1.045 81 Q CA -1.610 54.279 55.803 0.143 0.000 0.861 81 Q CB 3.808 32.723 28.738 0.295 0.000 1.344 81 Q HN 0.048 8.370 8.270 0.086 0.000 0.452 82 L N 0.386 121.692 121.223 0.139 0.000 2.334 82 L HA 0.832 5.424 4.340 0.097 -0.193 0.276 82 L C -1.110 175.876 176.870 0.194 0.000 1.014 82 L CA -1.099 53.809 54.840 0.113 0.000 0.815 82 L CB 3.016 45.100 42.059 0.042 0.000 1.268 82 L HN 0.241 8.533 8.230 0.104 0.000 0.428 83 I N 1.182 121.836 120.570 0.139 0.000 2.500 83 I HA 0.249 4.557 4.170 0.229 0.000 0.286 83 I C -1.642 174.527 176.117 0.085 0.000 1.063 83 I CA -0.778 60.612 61.300 0.150 0.000 1.062 83 I CB 3.138 41.203 38.000 0.110 0.000 1.223 83 I HN 0.622 8.885 8.210 0.089 0.000 0.435 84 L N 8.801 130.071 121.223 0.078 0.000 2.342 84 L HA 0.376 4.972 4.340 0.065 -0.217 0.285 84 L C -0.928 176.017 176.870 0.125 0.000 1.095 84 L CA -0.204 54.668 54.840 0.054 0.000 0.843 84 L CB 0.166 42.189 42.059 -0.059 0.000 1.201 84 L HN -0.386 7.900 8.230 0.094 0.000 0.445 85 R N 5.624 126.230 120.500 0.177 0.000 2.720 85 R HA 0.311 4.775 4.340 0.206 0.000 0.272 85 R C -1.615 174.869 176.300 0.308 0.000 0.991 85 R CA -2.737 53.487 56.100 0.206 0.000 1.010 85 R CB 2.816 33.178 30.300 0.102 0.000 1.141 85 R HN -0.402 7.953 8.270 0.142 0.000 0.494 86 R N 1.410 122.013 120.500 0.172 0.000 2.294 86 R HA 0.271 4.553 4.340 -0.278 -0.109 0.319 86 R C 0.547 176.807 176.300 -0.067 0.000 0.984 86 R CA -0.420 55.611 56.100 -0.116 0.000 0.861 86 R CB 0.813 30.952 30.300 -0.268 0.000 1.104 86 R HN 0.303 8.665 8.270 0.153 0.000 0.451 87 T N 2.815 117.319 114.554 -0.084 0.000 3.086 87 T HA 0.166 4.519 4.350 0.006 0.000 0.250 87 T C -0.047 174.616 174.700 -0.061 0.000 1.074 87 T CA -0.427 61.656 62.100 -0.028 0.000 0.988 87 T CB 0.489 69.365 68.868 0.014 0.000 0.988 87 T HN 0.215 8.371 8.240 -0.139 0.000 0.530 88 G N 1.581 110.308 108.800 -0.122 0.000 2.742 88 G HA2 0.293 4.212 3.960 -0.069 0.000 0.296 88 G HA3 0.293 4.199 3.960 -0.090 0.000 0.296 88 G C -3.119 171.700 174.900 -0.135 0.000 1.436 88 G CA -0.918 44.121 45.100 -0.103 0.000 0.928 88 G HN -0.800 7.313 8.290 -0.196 0.059 0.520 89 P HA 0.192 4.563 4.420 -0.082 0.000 0.272 89 P C -1.230 176.028 177.300 -0.070 0.000 1.230 89 P CA -0.570 62.487 63.100 -0.073 0.000 0.788 89 P CB 1.033 32.708 31.700 -0.041 0.000 0.949 90 S N -0.148 115.520 115.700 -0.053 0.000 2.634 90 S HA -0.016 4.429 4.470 -0.042 0.000 0.261 90 S C 0.336 174.926 174.600 -0.017 0.000 1.271 90 S CA -0.420 57.761 58.200 -0.031 0.000 0.985 90 S CB 0.816 64.012 63.200 -0.007 0.000 0.968 90 S HN -0.114 8.169 8.310 -0.045 0.000 0.568 91 G N -0.728 108.068 108.800 -0.006 0.000 3.209 91 G HA2 0.408 4.365 3.960 -0.005 0.000 0.236 91 G HA3 0.408 4.367 3.960 -0.003 0.000 0.236 91 G C -2.640 172.262 174.900 0.003 0.000 1.329 91 G CA -1.194 43.904 45.100 -0.003 0.000 1.015 91 G HN 0.201 8.490 8.290 -0.002 0.000 0.571 92 P HA 0.078 4.501 4.420 0.006 0.000 0.269 92 P C -1.237 176.068 177.300 0.009 0.000 1.252 92 P CA 0.060 63.163 63.100 0.006 0.000 0.780 92 P CB -0.353 31.350 31.700 0.005 0.000 0.829 93 S N 3.509 119.216 115.700 0.011 0.000 2.568 93 S HA 0.130 4.608 4.470 0.013 0.000 0.302 93 S C -0.016 174.591 174.600 0.012 0.000 1.082 93 S CA -0.612 57.596 58.200 0.013 0.000 1.009 93 S CB 1.663 64.874 63.200 0.018 0.000 1.069 93 S HN 0.040 8.356 8.310 0.011 0.000 0.500 94 S N 1.219 116.927 115.700 0.012 0.000 3.749 94 S HA -0.240 4.237 4.470 0.010 0.000 0.348 94 S C -0.393 174.212 174.600 0.009 0.000 1.045 94 S CA 0.084 58.291 58.200 0.010 0.000 1.051 94 S CB -0.335 62.871 63.200 0.011 0.000 0.898 94 S HN 0.488 8.805 8.310 0.013 0.000 0.472 95 G N 0.000 108.805 108.800 0.008 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 95 G CA 0.000 45.104 45.100 0.007 0.000 0.502 95 G HN 0.000 8.295 8.290 0.009 0.000 0.925