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 7fdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 4.449 4.320 0.215 0.000 0.244 1 A C 0.000 177.689 177.584 0.175 0.000 1.274 1 A CA 0.000 52.135 52.037 0.163 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 F N -0.342 119.626 119.950 0.029 0.000 2.408 2 F HA 0.569 5.253 4.527 0.084 -0.106 0.325 2 F C 0.103 175.938 175.800 0.060 0.000 1.082 2 F CA -1.075 56.960 58.000 0.059 0.000 1.032 2 F CB 2.598 41.633 39.000 0.058 0.000 1.259 2 F HN -0.431 8.173 8.300 0.507 0.000 0.503 3 V N -0.409 119.647 119.914 0.237 0.000 2.733 3 V HA 0.170 4.395 4.120 0.176 0.000 0.306 3 V C -1.578 174.675 176.094 0.264 0.000 1.084 3 V CA -1.409 61.017 62.300 0.209 0.000 0.905 3 V CB 3.921 35.850 31.823 0.176 0.000 1.010 3 V HN 0.559 8.909 8.190 0.266 0.000 0.424 4 V N 8.068 128.128 119.914 0.244 0.000 2.461 4 V HA 0.063 4.327 4.120 0.240 0.000 0.275 4 V C 0.034 176.314 176.094 0.310 0.000 1.047 4 V CA -0.403 62.039 62.300 0.237 0.000 0.955 4 V CB -0.615 31.253 31.823 0.075 0.000 0.988 4 V HN 0.211 8.842 8.190 0.213 -0.313 0.471 5 T N 1.729 116.360 114.554 0.128 0.000 2.819 5 T HA 0.248 3.992 4.350 -1.011 0.000 0.271 5 T C -0.078 174.276 174.700 -0.576 0.000 0.986 5 T CA -2.604 59.196 62.100 -0.499 0.000 0.989 5 T CB 3.133 71.833 68.868 -0.280 0.000 1.396 5 T HN 0.139 8.487 8.240 0.179 0.000 0.597 6 D N 0.517 120.324 120.400 -0.987 0.000 2.133 6 D HA -0.375 4.036 4.640 -0.381 0.000 0.192 6 D C 1.514 177.804 176.300 -0.017 0.000 1.001 6 D CA 4.384 58.130 54.000 -0.423 0.000 0.844 6 D CB 0.204 40.906 40.800 -0.164 0.000 0.944 6 D HN 0.248 7.940 8.370 -1.131 0.000 0.447 7 N N -1.731 116.997 118.700 0.046 0.000 2.443 7 N HA -0.249 4.577 4.740 0.144 0.000 0.184 7 N C 1.645 177.262 175.510 0.179 0.000 1.037 7 N CA 2.052 55.183 53.050 0.135 0.000 0.896 7 N CB -0.165 38.408 38.487 0.144 0.000 0.959 7 N HN 0.114 8.501 8.380 0.011 0.000 0.442 8 C N -0.486 118.954 119.300 0.234 0.000 2.440 8 C HA -0.253 4.328 4.460 0.202 0.000 0.278 8 C C 0.080 175.221 174.990 0.252 0.000 1.295 8 C CA 1.061 60.241 59.018 0.271 0.000 1.738 8 C CB -1.046 26.912 27.740 0.364 0.000 1.987 8 C HN -0.708 7.619 8.230 0.240 0.048 0.492 9 I N 1.341 122.085 120.570 0.289 0.000 2.821 9 I HA -0.418 4.111 4.170 0.216 -0.229 0.294 9 I C 0.113 176.218 176.117 -0.020 0.000 1.210 9 I CA 2.313 63.697 61.300 0.140 0.000 1.430 9 I CB -0.640 37.369 38.000 0.015 0.000 1.356 9 I HN -0.653 7.718 8.210 0.305 0.022 0.563 10 K N 1.540 121.857 120.400 -0.137 0.000 3.472 10 K HA -0.532 3.590 4.320 -0.329 0.000 0.315 10 K C 0.125 176.610 176.600 -0.191 0.000 1.320 10 K CA 2.233 58.320 56.287 -0.333 0.000 0.962 10 K CB -2.112 29.858 32.500 -0.883 0.000 1.251 10 K HN 0.416 8.618 8.250 -0.080 0.000 0.443 11 C N -2.871 116.347 119.300 -0.136 0.000 2.463 11 C HA 0.072 4.330 4.460 -0.336 0.000 0.322 11 C C -0.934 173.802 174.990 -0.424 0.000 1.556 11 C CA 0.960 59.783 59.018 -0.325 0.000 2.225 11 C CB 2.527 30.073 27.740 -0.322 0.000 1.995 11 C HN 0.434 8.425 8.230 -0.070 0.196 0.678 12 K N -0.309 119.960 120.400 -0.219 0.000 3.257 12 K HA -0.421 3.876 4.320 -0.038 0.000 0.270 12 K C 0.455 176.973 176.600 -0.137 0.000 0.984 12 K CA 0.665 56.883 56.287 -0.116 0.000 0.739 12 K CB -1.403 31.046 32.500 -0.084 0.000 1.351 12 K HN -0.192 7.986 8.250 -0.119 0.000 0.463 13 Y N -2.680 117.609 120.300 -0.017 0.000 2.224 13 Y HA -0.366 4.169 4.550 -0.026 0.000 0.289 13 Y C 1.112 176.967 175.900 -0.074 0.000 1.146 13 Y CA 3.137 61.215 58.100 -0.037 0.000 1.182 13 Y CB -0.209 38.232 38.460 -0.031 0.000 0.983 13 Y HN 0.352 8.604 8.280 -0.046 0.000 0.524 14 T N -9.099 105.473 114.554 0.031 0.000 4.712 14 T HA -0.473 3.775 4.350 -0.170 0.000 0.304 14 T C -0.250 174.378 174.700 -0.120 0.000 1.250 14 T CA 0.839 62.881 62.100 -0.096 0.000 2.371 14 T CB -1.411 67.401 68.868 -0.094 0.000 1.829 14 T HN -0.109 8.158 8.240 0.044 0.000 0.953 15 D N -0.241 120.115 120.400 -0.072 0.000 2.178 15 D HA -0.081 4.637 4.640 -0.092 -0.133 0.202 15 D C 2.062 178.254 176.300 -0.179 0.000 0.974 15 D CA 2.008 55.946 54.000 -0.104 0.000 0.841 15 D CB -0.393 40.355 40.800 -0.086 0.000 0.953 15 D HN 0.388 8.694 8.370 -0.004 0.062 0.478 16 C N -3.097 116.042 119.300 -0.268 0.000 2.413 16 C HA -0.159 4.160 4.460 -0.235 0.000 0.277 16 C C 2.149 176.816 174.990 -0.539 0.000 1.265 16 C CA 2.326 61.106 59.018 -0.396 0.000 1.752 16 C CB -1.378 26.030 27.740 -0.553 0.000 1.998 16 C HN 0.116 8.167 8.230 -0.243 0.033 0.489 17 V N -0.639 118.886 119.914 -0.648 0.000 2.626 17 V HA -0.243 3.581 4.120 -0.493 0.000 0.252 17 V C 1.456 177.451 176.094 -0.166 0.000 1.067 17 V CA 2.695 64.727 62.300 -0.447 0.000 1.081 17 V CB -0.849 30.776 31.823 -0.332 0.000 0.686 17 V HN -0.377 7.432 8.190 -0.600 0.021 0.468 18 E N -0.394 119.715 120.200 -0.153 0.000 2.204 18 E HA -0.237 4.069 4.350 -0.073 0.000 0.195 18 E C 1.155 177.718 176.600 -0.061 0.000 0.990 18 E CA 2.487 58.835 56.400 -0.088 0.000 0.821 18 E CB -0.317 29.334 29.700 -0.082 0.000 0.750 18 E HN -0.509 7.703 8.360 -0.188 0.035 0.477 19 V N -7.737 112.140 119.914 -0.062 0.000 3.650 19 V HA 0.102 4.202 4.120 -0.034 0.000 0.271 19 V C 0.192 176.284 176.094 -0.002 0.000 1.281 19 V CA -1.260 61.019 62.300 -0.035 0.000 1.120 19 V CB -0.360 31.436 31.823 -0.043 0.000 0.856 19 V HN -0.653 7.460 8.190 -0.087 0.025 0.443 20 C N 4.468 123.792 119.300 0.039 0.000 2.624 20 C HA 0.191 4.702 4.460 0.085 0.000 0.397 20 C C 0.490 175.508 174.990 0.047 0.000 1.331 20 C CA -1.750 57.329 59.018 0.101 0.000 1.716 20 C CB -0.596 27.314 27.740 0.284 0.000 2.452 20 C HN -0.488 7.592 8.230 0.020 0.162 0.586 21 P HA -0.010 4.411 4.420 0.002 0.000 0.222 21 P C -0.336 176.969 177.300 0.007 0.000 1.153 21 P CA 1.492 64.595 63.100 0.005 0.000 0.798 21 P CB 0.031 31.728 31.700 -0.005 0.000 0.796 22 V N -6.860 113.061 119.914 0.012 0.000 3.621 22 V HA 0.209 4.331 4.120 0.003 0.000 0.285 22 V C -0.793 175.304 176.094 0.006 0.000 1.346 22 V CA -0.966 61.338 62.300 0.006 0.000 1.104 22 V CB 0.613 32.437 31.823 0.002 0.000 0.913 22 V HN -0.644 7.519 8.190 0.017 0.037 0.432 23 D N -0.341 120.073 120.400 0.023 0.000 2.705 23 D HA -0.279 4.393 4.640 0.054 0.000 0.240 23 D C -0.232 176.040 176.300 -0.048 0.000 1.137 23 D CA 1.442 55.447 54.000 0.009 0.000 0.677 23 D CB -1.867 38.919 40.800 -0.024 0.000 1.049 23 D HN -0.470 7.925 8.370 0.042 0.000 0.427 24 C N -6.796 112.481 119.300 -0.038 0.000 2.563 24 C HA 0.289 4.885 4.460 0.018 -0.125 0.307 24 C C -0.998 173.882 174.990 -0.184 0.000 1.371 24 C CA -2.491 56.498 59.018 -0.048 0.000 1.772 24 C CB -0.006 27.738 27.740 0.006 0.000 2.283 24 C HN -0.647 7.581 8.230 -0.004 0.000 0.570 25 F N 0.858 120.716 119.950 -0.153 0.000 2.404 25 F HA 0.828 5.595 4.527 0.069 -0.199 0.345 25 F C -0.810 174.754 175.800 -0.394 0.000 1.110 25 F CA -1.278 56.653 58.000 -0.115 0.000 1.130 25 F CB 1.941 40.891 39.000 -0.082 0.000 1.129 25 F HN -0.422 7.807 8.300 0.007 0.074 0.500 26 Y N 1.651 122.120 120.300 0.280 0.000 2.425 26 Y HA 0.387 5.218 4.550 0.233 -0.142 0.344 26 Y C -1.557 174.536 175.900 0.321 0.000 0.969 26 Y CA -1.554 56.717 58.100 0.285 0.000 1.052 26 Y CB 3.706 42.352 38.460 0.309 0.000 1.215 26 Y HN 0.752 9.294 8.280 0.436 0.000 0.451 27 E N 3.480 123.839 120.200 0.264 0.000 2.134 27 E HA 0.275 4.577 4.350 -0.081 0.000 0.278 27 E C -1.260 174.910 176.600 -0.717 0.000 0.959 27 E CA -1.547 54.797 56.400 -0.094 0.000 0.783 27 E CB 3.233 32.869 29.700 -0.107 0.000 1.095 27 E HN 0.146 8.675 8.360 0.282 0.000 0.399 28 G N 3.970 111.973 108.800 -1.328 0.000 2.509 28 G HA2 0.534 3.116 3.960 -2.297 0.000 0.328 28 G HA3 0.534 2.753 3.960 -2.902 0.000 0.328 28 G C -1.936 172.529 174.900 -0.724 0.000 1.194 28 G CA -2.453 41.442 45.100 -2.008 0.000 0.967 28 G HN 0.089 7.864 8.290 -0.857 0.000 0.488 29 P HA -0.148 4.143 4.420 -0.215 0.000 0.216 29 P C -1.352 175.860 177.300 -0.148 0.000 1.150 29 P CA 2.069 65.036 63.100 -0.223 0.000 0.843 29 P CB 0.559 32.182 31.700 -0.128 0.000 0.787 30 N N -6.096 112.557 118.700 -0.079 0.000 2.466 30 N HA 0.007 4.709 4.740 -0.064 0.000 0.272 30 N C -2.118 173.479 175.510 0.145 0.000 1.455 30 N CA -1.250 51.787 53.050 -0.023 0.000 0.875 30 N CB 0.339 38.783 38.487 -0.072 0.000 1.372 30 N HN -0.081 8.249 8.380 -0.061 0.014 0.492 31 F N -0.983 118.937 119.950 -0.051 0.000 2.725 31 F HA 0.228 4.816 4.527 0.101 0.000 0.311 31 F C -3.225 172.659 175.800 0.141 0.000 1.121 31 F CA 0.276 58.341 58.000 0.107 0.000 0.978 31 F CB 2.854 42.028 39.000 0.290 0.000 1.274 31 F HN -0.904 7.425 8.300 0.049 0.000 0.440 32 L N 4.105 125.133 121.223 -0.325 0.000 2.333 32 L HA 0.775 5.286 4.340 0.044 -0.145 0.269 32 L C -1.426 175.232 176.870 -0.354 0.000 1.010 32 L CA -1.912 52.839 54.840 -0.149 0.000 0.818 32 L CB 3.560 45.632 42.059 0.022 0.000 1.306 32 L HN -0.316 7.630 8.230 -0.474 0.000 0.430 33 V N -3.108 116.870 119.914 0.107 0.000 3.102 33 V HA 0.559 4.755 4.120 -0.049 -0.105 0.312 33 V C -2.082 174.090 176.094 0.129 0.000 1.135 33 V CA -2.952 59.394 62.300 0.076 0.000 1.022 33 V CB 3.929 35.827 31.823 0.125 0.000 1.056 33 V HN 0.797 9.169 8.190 0.303 0.000 0.436 34 I N 0.371 120.943 120.570 0.003 0.000 2.378 34 I HA 0.242 4.428 4.170 -0.271 -0.178 0.291 34 I C -1.130 175.000 176.117 0.021 0.000 0.992 34 I CA -1.409 59.806 61.300 -0.142 0.000 1.154 34 I CB 2.754 40.608 38.000 -0.242 0.000 1.315 34 I HN -0.200 8.322 8.210 0.030 -0.294 0.448 35 H N 8.837 127.931 119.070 0.040 0.000 3.017 35 H HA 0.239 4.773 4.556 -0.036 0.000 0.276 35 H C -0.622 174.706 175.328 -0.001 0.000 1.062 35 H CA -0.472 55.585 56.048 0.014 0.000 1.486 35 H CB 2.102 31.911 29.762 0.079 0.000 1.507 35 H HN 0.054 8.503 8.280 0.281 0.000 0.508 36 P HA -0.008 4.451 4.420 0.064 0.000 0.219 36 P C -0.208 177.169 177.300 0.127 0.000 1.150 36 P CA 1.672 64.799 63.100 0.045 0.000 0.814 36 P CB 0.424 32.105 31.700 -0.032 0.000 0.787 37 D N -2.995 117.552 120.400 0.244 0.000 2.312 37 D HA -0.061 4.654 4.640 0.124 0.000 0.211 37 D C 0.887 177.279 176.300 0.152 0.000 0.964 37 D CA 1.525 55.648 54.000 0.205 0.000 0.877 37 D CB -0.158 40.781 40.800 0.232 0.000 0.924 37 D HN -0.222 8.320 8.370 0.287 0.000 0.515 38 E N -1.593 118.721 120.200 0.189 0.000 2.162 38 E HA -0.022 4.339 4.350 0.019 0.000 0.193 38 E C 0.344 176.978 176.600 0.058 0.000 0.953 38 E CA 0.190 56.625 56.400 0.058 0.000 0.849 38 E CB 1.162 30.853 29.700 -0.015 0.000 0.810 38 E HN -0.356 8.057 8.360 0.352 0.158 0.470 39 C N 0.755 120.099 119.300 0.073 0.000 2.465 39 C HA -0.239 4.224 4.460 0.004 0.000 0.402 39 C C 0.622 175.645 174.990 0.056 0.000 1.448 39 C CA 1.546 60.590 59.018 0.043 0.000 1.589 39 C CB -0.164 27.617 27.740 0.068 0.000 2.535 39 C HN -0.440 7.856 8.230 0.111 0.000 0.600 40 I N 1.911 122.500 120.570 0.031 0.000 3.914 40 I HA 0.170 4.371 4.170 0.050 0.000 0.333 40 I C -0.863 175.286 176.117 0.052 0.000 1.449 40 I CA -1.312 60.011 61.300 0.038 0.000 1.135 40 I CB -0.213 37.797 38.000 0.016 0.000 1.073 40 I HN 0.064 8.278 8.210 0.007 0.000 0.401 41 D N -0.874 119.575 120.400 0.082 0.000 2.751 41 D HA -0.382 4.379 4.640 0.202 0.000 0.233 41 D C 0.643 176.928 176.300 -0.025 0.000 1.149 41 D CA 1.613 55.709 54.000 0.160 0.000 0.682 41 D CB -1.852 39.140 40.800 0.320 0.000 1.068 41 D HN -0.360 7.977 8.370 0.083 0.082 0.429 42 C N -4.963 114.252 119.300 -0.141 0.000 2.437 42 C HA -0.205 4.214 4.460 -0.069 0.000 0.283 42 C C 0.805 175.647 174.990 -0.247 0.000 1.424 42 C CA -0.197 58.737 59.018 -0.140 0.000 1.782 42 C CB -0.572 27.106 27.740 -0.104 0.000 1.833 42 C HN 0.116 8.237 8.230 -0.132 0.030 0.532 43 A N -1.659 120.793 122.820 -0.614 0.000 3.153 43 A HA -0.372 2.986 4.320 -1.602 0.000 0.265 43 A C 0.102 177.471 177.584 -0.358 0.000 1.212 43 A CA 1.075 52.665 52.037 -0.744 0.000 1.018 43 A CB -1.948 16.943 19.000 -0.182 0.000 1.130 43 A HN -0.065 7.540 8.150 -0.823 0.051 0.873 44 L N -2.914 118.152 121.223 -0.261 0.000 2.201 44 L HA -0.305 3.971 4.340 -0.106 0.000 0.212 44 L C 1.010 177.821 176.870 -0.098 0.000 1.105 44 L CA 2.120 56.881 54.840 -0.132 0.000 0.775 44 L CB -0.501 41.506 42.059 -0.087 0.000 0.913 44 L HN -0.568 7.424 8.230 -0.283 0.069 0.440 45 C N -7.673 111.569 119.300 -0.097 0.000 2.464 45 C HA -0.052 4.390 4.460 -0.029 0.000 0.278 45 C C 1.890 176.876 174.990 -0.008 0.000 1.375 45 C CA -0.296 58.714 59.018 -0.013 0.000 1.761 45 C CB -1.274 26.555 27.740 0.148 0.000 1.944 45 C HN -0.111 7.995 8.230 -0.159 0.029 0.509 46 E N 2.491 122.682 120.200 -0.015 0.000 2.070 46 E HA -0.131 4.251 4.350 0.054 0.000 0.197 46 E C -0.502 176.084 176.600 -0.024 0.000 1.004 46 E CA 4.215 60.633 56.400 0.030 0.000 0.805 46 E CB -1.783 27.989 29.700 0.120 0.000 0.744 46 E HN -0.345 7.931 8.360 -0.081 0.035 0.451 47 P HA -0.032 4.360 4.420 -0.046 0.000 0.241 47 P C -0.294 176.973 177.300 -0.055 0.000 1.191 47 P CA 0.707 63.782 63.100 -0.043 0.000 0.771 47 P CB -0.533 31.145 31.700 -0.035 0.000 0.929 48 E N -2.545 117.620 120.200 -0.057 0.000 2.318 48 E HA 0.006 4.311 4.350 -0.075 0.000 0.193 48 E C 0.138 176.687 176.600 -0.085 0.000 0.998 48 E CA -0.134 56.222 56.400 -0.073 0.000 0.859 48 E CB 0.233 29.887 29.700 -0.077 0.000 0.812 48 E HN -0.409 7.726 8.360 -0.049 0.195 0.492 49 C N 2.768 122.030 119.300 -0.064 0.000 2.555 49 C HA 0.270 4.700 4.460 -0.049 0.000 0.385 49 C C -0.519 174.421 174.990 -0.083 0.000 1.296 49 C CA -2.454 56.535 59.018 -0.047 0.000 1.757 49 C CB -0.914 26.829 27.740 0.005 0.000 2.445 49 C HN -0.490 7.709 8.230 -0.052 0.000 0.571 50 P HA -0.168 4.112 4.420 -0.232 0.000 0.220 50 P C -0.279 176.963 177.300 -0.097 0.000 1.148 50 P CA 1.829 64.754 63.100 -0.292 0.000 0.803 50 P CB 0.120 31.302 31.700 -0.863 0.000 0.782 51 A N -5.971 116.897 122.820 0.081 0.000 2.208 51 A HA -0.012 4.433 4.320 0.208 0.000 0.209 51 A C -1.327 176.311 177.584 0.090 0.000 1.161 51 A CA -0.526 51.628 52.037 0.194 0.000 0.782 51 A CB 0.654 19.841 19.000 0.313 0.000 0.816 51 A HN -0.520 7.646 8.150 0.104 0.047 0.477 52 Q N -4.387 115.423 119.800 0.017 0.000 2.435 52 Q HA -0.419 3.865 4.340 -0.094 0.000 0.286 52 Q C -0.246 175.707 176.000 -0.079 0.000 1.229 52 Q CA 0.970 56.738 55.803 -0.059 0.000 0.884 52 Q CB -3.149 25.555 28.738 -0.056 0.000 1.245 52 Q HN -0.409 7.662 8.270 0.003 0.201 0.488 53 A N -3.300 119.529 122.820 0.016 0.000 2.123 53 A HA -0.091 4.313 4.320 0.140 0.000 0.214 53 A C -0.973 176.663 177.584 0.087 0.000 1.152 53 A CA 1.424 53.517 52.037 0.093 0.000 0.728 53 A CB 1.170 20.259 19.000 0.149 0.000 0.814 53 A HN -0.564 7.595 8.150 0.045 0.019 0.464 54 I N -3.133 117.422 120.570 -0.026 0.000 2.365 54 I HA 0.371 4.865 4.170 0.203 -0.202 0.291 54 I C -0.579 175.442 176.117 -0.161 0.000 1.004 54 I CA 0.020 61.364 61.300 0.073 0.000 1.311 54 I CB 0.967 39.073 38.000 0.176 0.000 1.401 54 I HN -0.681 7.445 8.210 -0.062 0.047 0.491 55 F N 5.696 125.721 119.950 0.126 0.000 2.588 55 F HA 0.282 4.838 4.527 0.049 0.000 0.314 55 F C -0.656 175.011 175.800 -0.221 0.000 1.069 55 F CA -1.673 56.336 58.000 0.016 0.000 0.931 55 F CB 4.659 43.642 39.000 -0.029 0.000 1.260 55 F HN 0.346 8.867 8.300 0.369 0.000 0.465 56 S N 0.181 115.620 115.700 -0.436 0.000 2.558 56 S HA -0.258 2.991 4.470 -2.034 0.000 0.291 56 S C 1.542 175.931 174.600 -0.351 0.000 1.306 56 S CA 1.085 58.682 58.200 -1.004 0.000 1.056 56 S CB 0.787 63.599 63.200 -0.647 0.000 0.836 56 S HN 0.512 8.682 8.310 -0.234 0.000 0.504 57 E N 8.398 128.415 120.200 -0.306 0.000 2.118 57 E HA -0.345 3.968 4.350 -0.063 0.000 0.195 57 E C 1.154 177.698 176.600 -0.092 0.000 0.992 57 E CA 3.218 59.549 56.400 -0.115 0.000 0.804 57 E CB 0.092 29.747 29.700 -0.075 0.000 0.741 57 E HN 0.087 8.201 8.360 -0.410 0.000 0.458 58 D N -2.905 117.428 120.400 -0.112 0.000 2.363 58 D HA -0.014 4.592 4.640 -0.057 0.000 0.226 58 D C 0.729 176.997 176.300 -0.054 0.000 1.020 58 D CA 1.250 55.208 54.000 -0.070 0.000 0.892 58 D CB -0.897 39.869 40.800 -0.057 0.000 0.900 58 D HN -0.266 7.992 8.370 -0.155 0.019 0.531 59 E N -2.789 117.382 120.200 -0.049 0.000 2.601 59 E HA 0.144 4.486 4.350 -0.014 0.000 0.219 59 E C -0.476 176.053 176.600 -0.119 0.000 0.964 59 E CA -0.767 55.634 56.400 0.002 0.000 1.050 59 E CB 1.643 31.414 29.700 0.119 0.000 1.068 59 E HN -0.515 7.601 8.360 -0.067 0.204 0.496 60 V N 3.318 123.118 119.914 -0.191 0.000 2.509 60 V HA -0.162 3.455 4.120 -0.838 0.000 0.297 60 V C -1.467 174.394 176.094 -0.388 0.000 1.014 60 V CA -1.905 60.142 62.300 -0.422 0.000 1.127 60 V CB -0.739 30.977 31.823 -0.179 0.000 0.925 60 V HN -0.913 7.212 8.190 -0.109 0.000 0.480 61 P HA -0.024 4.252 4.420 -0.241 0.000 0.264 61 P C 0.547 177.747 177.300 -0.166 0.000 1.179 61 P CA -0.039 62.874 63.100 -0.312 0.000 0.763 61 P CB 0.901 32.405 31.700 -0.327 0.000 0.806 62 E N 3.339 123.479 120.200 -0.100 0.000 2.097 62 E HA -0.428 3.889 4.350 -0.054 0.000 0.196 62 E C 1.133 177.713 176.600 -0.033 0.000 1.000 62 E CA 3.700 60.066 56.400 -0.056 0.000 0.804 62 E CB -0.187 29.490 29.700 -0.038 0.000 0.740 62 E HN 0.528 8.831 8.360 -0.096 0.000 0.454 63 D N -5.047 115.335 120.400 -0.029 0.000 2.352 63 D HA -0.164 4.480 4.640 0.007 0.000 0.232 63 D C 0.276 176.602 176.300 0.044 0.000 1.055 63 D CA 0.902 54.904 54.000 0.004 0.000 0.891 63 D CB -1.129 39.675 40.800 0.006 0.000 0.897 63 D HN 0.046 8.375 8.370 -0.043 0.015 0.529 64 M N -2.155 117.467 119.600 0.037 0.000 2.625 64 M HA 0.296 5.060 4.480 0.299 -0.104 0.396 64 M C 0.277 176.699 176.300 0.203 0.000 1.174 64 M CA -0.786 54.624 55.300 0.183 0.000 0.898 64 M CB 1.469 34.106 32.600 0.063 0.000 1.450 64 M HN -0.540 7.538 8.290 -0.018 0.202 0.522 65 Q N 0.041 119.884 119.800 0.072 0.000 2.291 65 Q HA -0.349 4.010 4.340 0.032 0.000 0.206 65 Q C 1.917 177.944 176.000 0.046 0.000 0.976 65 Q CA 3.810 59.637 55.803 0.039 0.000 0.875 65 Q CB -0.379 28.356 28.738 -0.005 0.000 0.927 65 Q HN -0.711 7.583 8.270 0.041 0.000 0.450 66 E N -0.526 119.685 120.200 0.019 0.000 2.265 66 E HA -0.223 4.079 4.350 -0.079 0.000 0.196 66 E C 1.324 177.841 176.600 -0.139 0.000 0.996 66 E CA 2.296 58.638 56.400 -0.096 0.000 0.832 66 E CB -1.669 27.926 29.700 -0.175 0.000 0.756 66 E HN 0.348 8.689 8.360 0.041 0.044 0.491 67 F N -0.499 119.456 119.950 0.009 0.000 2.293 67 F HA -0.262 4.307 4.527 0.071 0.000 0.300 67 F C 1.965 177.800 175.800 0.057 0.000 1.086 67 F CA 3.718 61.757 58.000 0.064 0.000 1.375 67 F CB -0.154 38.920 39.000 0.123 0.000 1.045 67 F HN -0.461 7.834 8.300 0.254 0.157 0.516 68 I N -0.725 119.936 120.570 0.152 0.000 2.099 68 I HA -0.656 3.579 4.170 0.110 0.000 0.239 68 I C 1.357 177.487 176.117 0.022 0.000 1.066 68 I CA 4.328 65.676 61.300 0.081 0.000 1.324 68 I CB -0.386 37.636 38.000 0.037 0.000 1.037 68 I HN -0.521 7.737 8.210 0.138 0.035 0.401 69 Q N -0.522 119.265 119.800 -0.021 0.000 2.124 69 Q HA -0.329 3.974 4.340 -0.061 0.000 0.202 69 Q C 2.364 178.316 176.000 -0.080 0.000 0.977 69 Q CA 3.090 58.857 55.803 -0.060 0.000 0.850 69 Q CB 0.017 28.712 28.738 -0.072 0.000 0.901 69 Q HN -0.235 8.022 8.270 -0.021 0.000 0.429 70 L N -0.293 120.882 121.223 -0.080 0.000 2.083 70 L HA -0.355 3.900 4.340 -0.142 0.000 0.209 70 L C 1.450 178.294 176.870 -0.043 0.000 1.083 70 L CA 2.903 57.681 54.840 -0.102 0.000 0.752 70 L CB -0.330 41.622 42.059 -0.178 0.000 0.899 70 L HN -0.455 7.710 8.230 -0.075 0.020 0.433 71 N N -0.802 117.926 118.700 0.047 0.000 2.084 71 N HA -0.400 4.385 4.740 0.075 0.000 0.190 71 N C 1.965 177.416 175.510 -0.099 0.000 1.030 71 N CA 3.797 56.871 53.050 0.041 0.000 0.849 71 N CB -0.020 38.522 38.487 0.091 0.000 1.012 71 N HN -0.225 8.192 8.380 0.079 0.010 0.423 72 A N -0.184 122.563 122.820 -0.122 0.000 1.933 72 A HA -0.275 3.867 4.320 -0.296 0.000 0.218 72 A C 1.944 179.379 177.584 -0.248 0.000 1.175 72 A CA 2.846 54.753 52.037 -0.217 0.000 0.628 72 A CB -0.601 18.301 19.000 -0.163 0.000 0.814 72 A HN -0.604 7.427 8.150 -0.079 0.071 0.444 73 E N -1.830 118.249 120.200 -0.201 0.000 2.028 73 E HA -0.226 4.005 4.350 -0.197 0.000 0.190 73 E C 2.947 179.377 176.600 -0.285 0.000 0.984 73 E CA 2.720 58.992 56.400 -0.214 0.000 0.800 73 E CB 0.096 29.684 29.700 -0.187 0.000 0.758 73 E HN -0.291 7.952 8.360 -0.169 0.016 0.448 74 L N -1.177 119.834 121.223 -0.353 0.000 2.275 74 L HA -0.214 3.737 4.340 -0.648 0.000 0.215 74 L C 1.560 178.190 176.870 -0.400 0.000 1.119 74 L CA 2.249 56.733 54.840 -0.594 0.000 0.790 74 L CB -0.491 40.980 42.059 -0.981 0.000 0.919 74 L HN 0.115 8.167 8.230 -0.297 0.000 0.443 75 A N -1.964 120.687 122.820 -0.282 0.000 2.067 75 A HA -0.238 3.989 4.320 -0.155 0.000 0.219 75 A C 1.271 178.645 177.584 -0.349 0.000 1.158 75 A CA 2.391 54.254 52.037 -0.289 0.000 0.661 75 A CB -0.560 18.228 19.000 -0.354 0.000 0.801 75 A HN -0.106 7.840 8.150 -0.282 0.034 0.452 76 E N -2.961 117.080 120.200 -0.265 0.000 2.358 76 E HA -0.133 4.141 4.350 -0.126 0.000 0.195 76 E C 0.793 177.333 176.600 -0.100 0.000 1.010 76 E CA 1.188 57.492 56.400 -0.160 0.000 0.856 76 E CB 0.499 30.120 29.700 -0.132 0.000 0.795 76 E HN -0.402 7.643 8.360 -0.282 0.146 0.504 77 V N -7.560 112.294 119.914 -0.100 0.000 3.548 77 V HA 0.219 4.354 4.120 0.025 0.000 0.279 77 V C 0.103 176.318 176.094 0.203 0.000 1.446 77 V CA 0.107 62.407 62.300 0.001 0.000 1.023 77 V CB 1.467 33.254 31.823 -0.061 0.000 0.820 77 V HN -0.642 7.286 8.190 -0.166 0.163 0.438 78 W N 2.025 123.359 121.300 0.057 0.000 2.359 78 W HA 0.330 5.055 4.660 0.108 0.000 0.344 78 W C -2.035 174.617 176.519 0.221 0.000 1.170 78 W CA -2.749 54.674 57.345 0.131 0.000 1.296 78 W CB -0.951 28.609 29.460 0.166 0.000 1.197 78 W HN -0.643 7.648 8.180 0.185 0.000 0.618 79 P HA 0.109 4.721 4.420 0.320 0.000 0.278 79 P C -1.499 175.991 177.300 0.316 0.000 1.238 79 P CA -0.956 62.327 63.100 0.305 0.000 0.794 79 P CB 1.007 32.791 31.700 0.140 0.000 0.955 80 N N 0.724 119.559 118.700 0.224 0.000 2.454 80 N HA -0.080 4.463 4.740 -0.579 -0.150 0.254 80 N C -0.382 175.067 175.510 -0.101 0.000 1.228 80 N CA 0.518 53.464 53.050 -0.174 0.000 0.900 80 N CB 0.943 39.322 38.487 -0.180 0.000 1.089 80 N HN 0.133 8.670 8.380 0.262 0.000 0.449 81 I N 5.485 125.967 120.570 -0.146 0.000 2.436 81 I HA 0.347 4.478 4.170 -0.065 0.000 0.289 81 I C -2.054 174.019 176.117 -0.074 0.000 1.010 81 I CA -1.144 60.110 61.300 -0.077 0.000 1.098 81 I CB 2.011 39.979 38.000 -0.053 0.000 1.266 81 I HN 0.058 8.127 8.210 -0.234 0.000 0.434 82 T N 4.795 119.311 114.554 -0.063 0.000 3.058 82 T HA 0.138 4.464 4.350 -0.040 0.000 0.278 82 T C -0.477 174.191 174.700 -0.053 0.000 0.974 82 T CA -0.519 61.551 62.100 -0.050 0.000 0.893 82 T CB 0.869 69.711 68.868 -0.044 0.000 1.138 82 T HN 0.043 8.248 8.240 -0.059 0.000 0.529 83 E N 1.133 121.297 120.200 -0.060 0.000 2.275 83 E HA 0.119 4.435 4.350 -0.056 0.000 0.270 83 E C -1.193 175.365 176.600 -0.069 0.000 0.882 83 E CA -1.067 55.298 56.400 -0.057 0.000 0.758 83 E CB 2.701 32.375 29.700 -0.043 0.000 1.195 83 E HN -0.520 7.802 8.360 -0.063 0.000 0.419 84 K N 5.086 125.444 120.400 -0.069 0.000 2.436 84 K HA -0.198 4.193 4.320 -0.082 -0.120 0.275 84 K C -0.585 175.986 176.600 -0.048 0.000 0.999 84 K CA 0.737 56.984 56.287 -0.066 0.000 0.980 84 K CB 0.400 32.866 32.500 -0.057 0.000 0.919 84 K HN 0.229 8.440 8.250 -0.065 0.000 0.484 85 K N 4.635 125.009 120.400 -0.043 0.000 2.409 85 K HA 0.173 4.476 4.320 -0.029 0.000 0.252 85 K C -1.571 175.019 176.600 -0.017 0.000 1.036 85 K CA -1.793 54.474 56.287 -0.033 0.000 0.871 85 K CB 2.127 34.602 32.500 -0.042 0.000 1.374 85 K HN 0.029 8.251 8.250 -0.048 0.000 0.459 86 D N 0.975 121.366 120.400 -0.014 0.000 2.472 86 D HA 0.053 4.702 4.640 0.014 0.000 0.237 86 D C -1.083 175.215 176.300 -0.004 0.000 1.141 86 D CA -0.761 53.239 54.000 0.001 0.000 0.875 86 D CB -0.278 40.520 40.800 -0.003 0.000 1.192 86 D HN 0.099 8.458 8.370 -0.018 0.000 0.450 87 P HA -0.109 4.447 4.420 -0.059 -0.172 0.270 87 P C -0.382 176.879 177.300 -0.066 0.000 1.223 87 P CA -0.259 62.825 63.100 -0.027 0.000 0.785 87 P CB 0.948 32.686 31.700 0.063 0.000 0.923 88 L N 1.007 122.154 121.223 -0.126 0.000 2.506 88 L HA -0.093 4.201 4.340 -0.076 0.000 0.281 88 L C 0.468 177.307 176.870 -0.052 0.000 1.228 88 L CA -0.005 54.778 54.840 -0.095 0.000 0.850 88 L CB -1.161 40.821 42.059 -0.128 0.000 1.110 88 L HN -0.459 7.662 8.230 -0.182 0.000 0.496 89 P HA -0.162 4.264 4.420 0.010 0.000 0.216 89 P C -0.363 176.962 177.300 0.041 0.000 1.150 89 P CA 1.913 65.018 63.100 0.009 0.000 0.843 89 P CB 0.248 31.953 31.700 0.009 0.000 0.787 90 D N -4.371 116.077 120.400 0.079 0.000 2.738 90 D HA 0.121 4.823 4.640 0.103 0.000 0.246 90 D C -0.266 176.159 176.300 0.208 0.000 1.270 90 D CA -0.536 53.555 54.000 0.152 0.000 0.833 90 D CB -0.763 40.171 40.800 0.224 0.000 1.040 90 D HN 0.006 8.415 8.370 0.064 0.000 0.487 91 A N 0.212 123.086 122.820 0.089 0.000 1.908 91 A HA -0.281 4.254 4.320 0.049 -0.186 0.218 91 A C 0.891 178.550 177.584 0.125 0.000 1.181 91 A CA 3.201 55.251 52.037 0.022 0.000 0.627 91 A CB -0.107 18.734 19.000 -0.265 0.000 0.818 91 A HN -0.695 7.406 8.150 0.046 0.076 0.445 92 E N -2.454 117.828 120.200 0.137 0.000 2.085 92 E HA -0.331 4.133 4.350 0.189 0.000 0.194 92 E C 1.756 178.404 176.600 0.080 0.000 0.994 92 E CA 2.782 59.264 56.400 0.137 0.000 0.801 92 E CB -0.558 29.203 29.700 0.101 0.000 0.743 92 E HN 0.290 8.722 8.360 0.120 0.000 0.453 93 D N -1.416 119.004 120.400 0.034 0.000 2.178 93 D HA -0.140 4.420 4.640 -0.132 0.000 0.201 93 D C 1.068 177.229 176.300 -0.232 0.000 0.980 93 D CA 2.209 56.129 54.000 -0.133 0.000 0.842 93 D CB -0.138 40.525 40.800 -0.228 0.000 0.948 93 D HN -0.416 7.983 8.370 0.064 0.010 0.472 94 W N -3.082 118.219 121.300 0.001 0.000 3.211 94 W HA 0.022 4.690 4.660 0.014 0.000 0.292 94 W C -0.268 176.273 176.519 0.038 0.000 1.268 94 W CA -0.200 57.150 57.345 0.008 0.000 1.702 94 W CB 1.055 30.502 29.460 -0.022 0.000 1.092 94 W HN -0.800 7.415 8.180 0.278 0.132 0.643 95 D N 0.511 121.048 120.400 0.229 0.000 2.363 95 D HA -0.203 4.698 4.640 0.225 -0.126 0.263 95 D C 0.788 177.176 176.300 0.147 0.000 1.258 95 D CA 2.016 56.139 54.000 0.206 0.000 0.907 95 D CB -1.016 39.928 40.800 0.240 0.000 1.107 95 D HN -0.715 7.778 8.370 0.204 0.000 0.495 96 G N 6.679 115.568 108.800 0.148 0.000 2.213 96 G HA2 -0.304 3.719 3.960 0.105 0.000 0.226 96 G HA3 -0.304 3.708 3.960 0.086 0.000 0.226 96 G C -0.401 174.560 174.900 0.102 0.000 0.992 96 G CA -0.286 44.879 45.100 0.107 0.000 0.632 96 G HN 0.483 9.273 8.290 0.169 -0.399 0.511 97 V N 3.428 123.423 119.914 0.135 0.000 2.508 97 V HA -0.110 4.065 4.120 0.091 0.000 0.281 97 V C -0.128 176.074 176.094 0.180 0.000 1.041 97 V CA 0.319 62.704 62.300 0.143 0.000 1.016 97 V CB 0.074 32.002 31.823 0.175 0.000 0.984 97 V HN -0.526 7.687 8.190 0.162 0.074 0.478 98 K N 6.746 127.228 120.400 0.137 0.000 2.090 98 K HA 0.111 4.507 4.320 0.126 0.000 0.250 98 K C 0.815 177.500 176.600 0.141 0.000 1.004 98 K CA -0.841 55.521 56.287 0.124 0.000 0.919 98 K CB 0.849 33.401 32.500 0.087 0.000 1.045 98 K HN -0.020 8.298 8.250 0.112 0.000 0.471 99 G N 0.322 109.195 108.800 0.121 0.000 2.221 99 G HA2 -0.318 3.700 3.960 0.097 0.000 0.265 99 G HA3 -0.318 3.686 3.960 0.074 0.000 0.265 99 G C 0.713 175.669 174.900 0.094 0.000 1.041 99 G CA 0.751 45.909 45.100 0.097 0.000 0.807 99 G HN 0.375 8.791 8.290 0.116 -0.056 0.502 100 K N -0.435 120.061 120.400 0.159 0.000 2.504 100 K HA -0.224 4.249 4.320 0.255 0.000 0.195 100 K C 1.462 178.102 176.600 0.067 0.000 1.036 100 K CA 0.831 57.231 56.287 0.187 0.000 0.984 100 K CB -0.187 32.455 32.500 0.237 0.000 0.788 100 K HN -0.170 8.497 8.250 0.169 -0.315 0.488 101 L N 0.565 121.831 121.223 0.071 0.000 2.187 101 L HA -0.321 4.011 4.340 -0.014 0.000 0.213 101 L C 1.135 177.946 176.870 -0.098 0.000 1.100 101 L CA 2.918 57.757 54.840 -0.001 0.000 0.765 101 L CB -0.344 41.717 42.059 0.002 0.000 0.904 101 L HN -0.320 8.075 8.230 0.119 -0.093 0.437 102 Q N -2.201 117.505 119.800 -0.157 0.000 2.437 102 Q HA -0.276 3.967 4.340 -0.161 0.000 0.210 102 Q C 1.256 177.101 176.000 -0.258 0.000 0.972 102 Q CA 2.366 58.027 55.803 -0.236 0.000 0.903 102 Q CB -0.527 28.021 28.738 -0.317 0.000 0.967 102 Q HN -0.256 7.900 8.270 -0.142 0.029 0.486 103 H N -3.031 116.004 119.070 -0.059 0.000 2.586 103 H HA 0.084 4.588 4.556 -0.088 0.000 0.273 103 H C -0.265 174.998 175.328 -0.108 0.000 0.997 103 H CA -0.416 55.567 56.048 -0.109 0.000 1.177 103 H CB 1.149 30.780 29.762 -0.218 0.000 1.471 103 H HN -0.416 7.589 8.280 -0.140 0.192 0.538 104 L N 1.394 122.611 121.223 -0.010 0.000 2.540 104 L HA -0.253 4.074 4.340 -0.021 0.000 0.276 104 L C -0.064 176.835 176.870 0.048 0.000 1.212 104 L CA 0.575 55.402 54.840 -0.020 0.000 0.893 104 L CB 0.346 42.340 42.059 -0.108 0.000 1.138 104 L HN -0.739 7.295 8.230 -0.043 0.171 0.491 105 E N 6.622 126.884 120.200 0.105 0.000 2.166 105 E HA 0.188 4.596 4.350 0.096 0.000 0.275 105 E C -1.090 175.674 176.600 0.273 0.000 0.941 105 E CA -1.219 55.255 56.400 0.124 0.000 0.784 105 E CB 1.422 31.155 29.700 0.054 0.000 1.115 105 E HN -0.278 8.398 8.360 0.115 -0.247 0.399 106 R N 0.000 120.653 120.500 0.255 0.000 2.786 106 R HA 0.000 4.698 4.340 0.597 0.000 0.208 106 R CA 0.000 56.330 56.100 0.383 0.000 0.921 106 R CB 0.000 30.424 30.300 0.208 0.000 0.687 106 R HN 0.000 8.372 8.270 0.169 0.000 0.535