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 2ea5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEP SEENSKDCVV CQNGTVNWVL LPCRHTCLCD GCVKYFQQCP DATA SEQUENCE MCRQFVQESF ALSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.408 116.108 115.700 -0.000 0.000 2.715 2 S HA 0.502 4.972 4.470 -0.000 0.000 0.307 2 S C 0.413 175.013 174.600 -0.000 0.000 1.119 2 S CA -0.839 57.361 58.200 -0.000 0.000 0.937 2 S CB 2.294 65.494 63.200 -0.000 0.000 1.150 2 S HN 0.286 8.596 8.310 -0.000 0.000 0.521 3 S N 0.879 116.578 115.700 -0.001 0.000 2.384 3 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 3 S C 0.162 174.762 174.600 -0.001 0.000 1.041 3 S CA 0.713 58.912 58.200 -0.001 0.000 0.948 3 S CB 1.189 64.389 63.200 -0.001 0.000 0.872 3 S HN 0.565 8.875 8.310 -0.001 0.000 0.512 4 G N 2.041 110.840 108.800 -0.001 0.000 4.445 4 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.228 4 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.228 4 G C -1.015 173.884 174.900 -0.001 0.000 2.381 4 G CA -0.193 44.907 45.100 -0.001 0.000 0.984 4 G HN -0.294 7.996 8.290 -0.001 0.000 0.427 5 S N 1.371 117.071 115.700 -0.001 0.000 2.642 5 S HA 0.173 4.642 4.470 -0.001 0.000 0.309 5 S C -0.478 174.122 174.600 -0.001 0.000 1.125 5 S CA 0.240 58.440 58.200 -0.001 0.000 1.055 5 S CB -0.457 62.742 63.200 -0.001 0.000 1.157 5 S HN -0.140 8.170 8.310 -0.001 0.000 0.513 6 S N 4.552 120.251 115.700 -0.001 0.000 2.596 6 S HA 0.126 4.595 4.470 -0.001 0.000 0.248 6 S C -0.495 174.105 174.600 -0.001 0.000 1.162 6 S CA -0.000 58.199 58.200 -0.001 0.000 1.185 6 S CB 0.311 63.511 63.200 -0.001 0.000 0.833 6 S HN 0.424 8.734 8.310 -0.001 0.000 0.472 7 G N 2.277 111.076 108.800 -0.001 0.000 3.148 7 G HA2 0.015 3.974 3.960 -0.002 0.000 0.300 7 G HA3 0.015 3.974 3.960 -0.002 0.000 0.300 7 G C -1.912 172.987 174.900 -0.002 0.000 2.403 7 G CA 0.566 45.665 45.100 -0.002 0.000 0.763 7 G HN -0.154 8.042 8.290 -0.001 0.093 0.371 8 V N -2.103 117.810 119.914 -0.002 0.000 2.293 8 V HA 0.465 4.584 4.120 -0.002 0.000 0.275 8 V C -0.982 175.111 176.094 -0.002 0.000 1.021 8 V CA -2.293 60.006 62.300 -0.002 0.000 0.815 8 V CB -0.645 31.177 31.823 -0.002 0.000 1.025 8 V HN -0.331 7.857 8.190 -0.002 0.000 0.448 9 E N 6.863 127.061 120.200 -0.003 0.000 2.340 9 E HA 0.418 4.766 4.350 -0.003 0.000 0.273 9 E C -2.092 174.506 176.600 -0.004 0.000 0.891 9 E CA -2.055 54.343 56.400 -0.003 0.000 0.757 9 E CB 1.734 31.432 29.700 -0.004 0.000 1.231 9 E HN 0.148 8.507 8.360 -0.003 0.000 0.439 10 P HA 0.207 4.624 4.420 -0.004 0.000 0.273 10 P C 0.015 177.312 177.300 -0.005 0.000 1.250 10 P CA -0.719 62.378 63.100 -0.004 0.000 0.793 10 P CB 0.968 32.665 31.700 -0.005 0.000 1.011 11 S N -1.211 114.486 115.700 -0.005 0.000 2.368 11 S HA -0.264 4.203 4.470 -0.005 0.000 0.226 11 S C 0.642 175.238 174.600 -0.006 0.000 1.044 11 S CA 2.025 60.222 58.200 -0.005 0.000 1.062 11 S CB 0.115 63.312 63.200 -0.005 0.000 0.931 11 S HN 0.142 8.449 8.310 -0.005 0.000 0.440 12 E N -0.857 119.339 120.200 -0.007 0.000 2.281 12 E HA 0.097 4.442 4.350 -0.009 0.000 0.266 12 E C -1.035 175.560 176.600 -0.009 0.000 0.893 12 E CA 0.127 56.522 56.400 -0.009 0.000 0.798 12 E CB 0.409 30.103 29.700 -0.010 0.000 1.245 12 E HN -0.350 8.006 8.360 -0.007 0.000 0.410 13 E N 4.828 125.022 120.200 -0.009 0.000 2.542 13 E HA 0.040 4.385 4.350 -0.009 0.000 0.224 13 E C -1.189 175.404 176.600 -0.011 0.000 1.110 13 E CA -0.263 56.132 56.400 -0.009 0.000 1.350 13 E CB 0.134 29.829 29.700 -0.008 0.000 1.302 13 E HN 0.265 8.619 8.360 -0.009 0.000 0.435 14 N N 0.548 119.240 118.700 -0.013 0.000 2.542 14 N HA 0.063 4.793 4.740 -0.017 0.000 0.288 14 N C -2.081 173.418 175.510 -0.019 0.000 1.115 14 N CA 0.628 53.668 53.050 -0.017 0.000 0.924 14 N CB 1.100 39.576 38.487 -0.018 0.000 1.526 14 N HN -0.355 7.940 8.380 -0.013 0.077 0.515 15 S N 3.995 119.683 115.700 -0.021 0.000 2.583 15 S HA -0.018 4.436 4.470 -0.027 0.000 0.294 15 S C -1.048 173.537 174.600 -0.025 0.000 1.121 15 S CA 0.618 58.804 58.200 -0.023 0.000 0.910 15 S CB 0.957 64.145 63.200 -0.019 0.000 1.102 15 S HN -0.081 8.293 8.310 -0.020 -0.076 0.451 16 K N 2.199 122.580 120.400 -0.031 0.000 3.078 16 K HA -0.290 4.005 4.320 -0.042 0.000 0.261 16 K C -1.466 175.118 176.600 -0.027 0.000 0.947 16 K CA 1.429 57.697 56.287 -0.032 0.000 0.702 16 K CB -1.615 30.870 32.500 -0.026 0.000 1.318 16 K HN 0.232 8.461 8.250 -0.035 0.000 0.473 17 D N -5.171 115.211 120.400 -0.029 0.000 2.392 17 D HA 0.034 4.664 4.640 -0.017 0.000 0.246 17 D C -1.548 174.734 176.300 -0.029 0.000 1.013 17 D CA -2.198 51.788 54.000 -0.023 0.000 0.993 17 D CB 2.253 43.041 40.800 -0.021 0.000 1.219 17 D HN -0.651 7.689 8.370 -0.034 0.009 0.538 18 C N -0.147 119.139 119.300 -0.023 0.000 2.648 18 C HA 0.001 4.443 4.460 -0.031 0.000 0.415 18 C C 1.171 176.135 174.990 -0.043 0.000 1.366 18 C CA 0.445 59.445 59.018 -0.030 0.000 1.756 18 C CB -0.310 27.417 27.740 -0.023 0.000 2.549 18 C HN 0.280 8.499 8.230 -0.017 0.000 0.597 19 V N 6.569 126.444 119.914 -0.064 0.000 3.415 19 V HA 0.270 4.356 4.120 -0.058 0.000 0.325 19 V C -1.024 175.020 176.094 -0.084 0.000 1.313 19 V CA 0.177 62.432 62.300 -0.075 0.000 1.228 19 V CB -1.428 30.338 31.823 -0.094 0.000 1.131 19 V HN 0.312 8.459 8.190 -0.072 0.000 0.433 20 V N 1.283 121.160 119.914 -0.061 0.000 2.948 20 V HA 0.055 4.154 4.120 -0.035 0.000 0.234 20 V C 0.233 176.327 176.094 -0.001 0.000 1.205 20 V CA 2.301 64.587 62.300 -0.023 0.000 1.234 20 V CB 1.972 33.823 31.823 0.046 0.000 1.020 20 V HN -0.316 7.738 8.190 -0.050 0.106 0.491 21 C N -3.322 115.964 119.300 -0.024 0.000 3.364 21 C HA 0.375 4.826 4.460 -0.017 0.000 0.340 21 C C -0.115 174.860 174.990 -0.025 0.000 1.336 21 C CA -0.961 58.039 59.018 -0.030 0.000 1.778 21 C CB 1.721 29.423 27.740 -0.064 0.000 2.398 21 C HN -0.330 7.880 8.230 -0.032 0.000 0.667 22 Q N -0.483 119.301 119.800 -0.026 0.000 2.378 22 Q HA -0.443 3.977 4.340 -0.023 -0.094 0.296 22 Q C -1.164 174.825 176.000 -0.018 0.000 1.209 22 Q CA 1.515 57.305 55.803 -0.022 0.000 0.910 22 Q CB -2.812 25.914 28.738 -0.020 0.000 1.240 22 Q HN -0.121 8.132 8.270 -0.030 0.000 0.499 23 N N -2.059 116.629 118.700 -0.020 0.000 2.503 23 N HA 0.136 4.869 4.740 -0.012 0.000 0.210 23 N C -0.099 175.404 175.510 -0.012 0.000 1.077 23 N CA 0.173 53.213 53.050 -0.015 0.000 0.855 23 N CB 2.143 40.619 38.487 -0.018 0.000 1.323 23 N HN -0.425 7.918 8.380 -0.026 0.021 0.452 24 G N 0.091 108.883 108.800 -0.013 0.000 2.489 24 G HA2 0.208 4.168 3.960 0.001 0.000 0.327 24 G HA3 0.208 4.166 3.960 -0.002 0.000 0.327 24 G C -1.839 173.063 174.900 0.004 0.000 1.189 24 G CA -0.815 44.283 45.100 -0.003 0.000 0.962 24 G HN -0.745 7.532 8.290 -0.021 0.000 0.486 25 T N 1.028 115.590 114.554 0.013 0.000 2.761 25 T HA 0.024 4.378 4.350 0.006 0.000 0.296 25 T C 0.072 174.793 174.700 0.034 0.000 0.934 25 T CA -0.592 61.516 62.100 0.015 0.000 1.091 25 T CB 0.563 69.438 68.868 0.011 0.000 0.896 25 T HN 0.042 8.291 8.240 0.016 0.000 0.515 26 V N 4.889 124.821 119.914 0.029 0.000 2.485 26 V HA -0.176 4.000 4.120 0.094 0.000 0.287 26 V C -1.217 174.907 176.094 0.051 0.000 1.022 26 V CA 0.129 62.464 62.300 0.058 0.000 1.067 26 V CB -0.540 31.304 31.823 0.034 0.000 0.967 26 V HN 0.102 8.299 8.190 0.013 0.000 0.479 27 N N 5.452 124.219 118.700 0.112 0.000 2.497 27 N HA 0.186 4.874 4.740 -0.088 0.000 0.284 27 N C -1.903 173.463 175.510 -0.241 0.000 1.459 27 N CA -0.324 52.700 53.050 -0.044 0.000 0.899 27 N CB 1.589 40.039 38.487 -0.062 0.000 1.316 27 N HN 0.035 8.562 8.380 0.245 0.000 0.500 28 W N -3.047 118.181 121.300 -0.121 0.000 3.439 28 W HA 0.362 5.041 4.660 -0.254 -0.171 0.323 28 W C -1.760 174.621 176.519 -0.230 0.000 1.174 28 W CA -0.865 56.370 57.345 -0.184 0.000 1.224 28 W CB 3.615 33.014 29.460 -0.102 0.000 1.348 28 W HN -0.750 7.505 8.180 0.124 0.000 0.498 29 V N -2.810 116.978 119.914 -0.210 0.000 2.539 29 V HA 0.363 4.555 4.120 -0.098 -0.130 0.292 29 V C -1.388 174.664 176.094 -0.071 0.000 1.045 29 V CA -1.769 60.403 62.300 -0.213 0.000 0.945 29 V CB 1.564 33.104 31.823 -0.471 0.000 0.993 29 V HN 0.467 8.385 8.190 -0.453 0.000 0.464 30 L N 3.200 124.411 121.223 -0.021 0.000 2.475 30 L HA 0.259 4.594 4.340 -0.008 0.000 0.253 30 L C 0.279 177.117 176.870 -0.054 0.000 1.137 30 L CA -1.592 53.236 54.840 -0.019 0.000 1.058 30 L CB -1.442 40.615 42.059 -0.002 0.000 1.382 30 L HN -0.223 7.985 8.230 -0.000 0.022 0.416 31 L N 4.360 125.571 121.223 -0.021 0.000 2.482 31 L HA -0.085 4.331 4.340 -0.019 -0.086 0.273 31 L C -0.844 176.004 176.870 -0.036 0.000 1.228 31 L CA 0.122 54.959 54.840 -0.005 0.000 0.827 31 L CB -0.845 41.257 42.059 0.072 0.000 1.099 31 L HN -0.486 7.747 8.230 0.006 0.000 0.494 32 P HA -0.164 4.271 4.420 0.025 0.000 0.215 32 P C 0.044 177.309 177.300 -0.058 0.000 1.157 32 P CA 2.087 65.183 63.100 -0.007 0.000 0.859 32 P CB -0.255 31.451 31.700 0.009 0.000 0.786 33 C N -3.991 115.223 119.300 -0.143 0.000 2.383 33 C HA -0.185 4.134 4.460 -0.235 0.000 0.271 33 C C 0.683 175.511 174.990 -0.269 0.000 1.138 33 C CA -0.073 58.753 59.018 -0.321 0.000 1.836 33 C CB -1.457 25.895 27.740 -0.647 0.000 2.155 33 C HN -0.158 8.000 8.230 -0.120 0.000 0.460 34 R N -0.489 119.916 120.500 -0.158 0.000 3.246 34 R HA -0.444 3.817 4.340 -0.039 0.056 0.260 34 R C -2.017 174.318 176.300 0.058 0.000 1.034 34 R CA 0.464 56.542 56.100 -0.037 0.000 0.691 34 R CB -1.744 28.575 30.300 0.031 0.000 1.186 34 R HN -0.235 7.885 8.270 -0.149 0.060 0.416 35 H N -1.678 117.375 119.070 -0.028 0.000 2.488 35 H HA 0.220 4.759 4.556 -0.029 0.000 0.322 35 H C -0.088 175.217 175.328 -0.038 0.000 1.078 35 H CA -1.161 54.869 56.048 -0.031 0.000 1.260 35 H CB 2.033 31.779 29.762 -0.026 0.000 1.425 35 H HN -0.543 7.756 8.280 -0.016 -0.029 0.471 36 T N 1.894 116.491 114.554 0.072 0.000 3.281 36 T HA 0.265 4.859 4.350 0.038 -0.222 0.359 36 T C -0.670 174.036 174.700 0.009 0.000 1.459 36 T CA -1.403 60.712 62.100 0.024 0.000 1.114 36 T CB -0.781 68.080 68.868 -0.012 0.000 1.162 36 T HN 0.357 8.632 8.240 0.059 0.000 0.665 37 C N 2.339 121.648 119.300 0.016 0.000 3.101 37 C HA 0.254 4.697 4.460 -0.027 0.000 0.253 37 C C -1.712 173.270 174.990 -0.012 0.000 1.754 37 C CA -1.083 57.922 59.018 -0.021 0.000 1.756 37 C CB 1.194 28.899 27.740 -0.058 0.000 3.227 37 C HN -0.015 8.239 8.230 0.041 0.000 0.483 38 L N -0.331 120.911 121.223 0.033 0.000 2.541 38 L HA 0.255 4.619 4.340 0.040 0.000 0.266 38 L C -0.810 176.098 176.870 0.063 0.000 0.966 38 L CA -0.985 53.887 54.840 0.054 0.000 0.871 38 L CB 2.980 45.095 42.059 0.093 0.000 1.232 38 L HN -0.259 8.001 8.230 0.051 0.000 0.408 39 C N 3.452 122.770 119.300 0.031 0.000 2.796 39 C HA -0.250 4.269 4.460 0.099 0.000 0.394 39 C C 1.417 176.429 174.990 0.035 0.000 1.276 39 C CA 1.307 60.354 59.018 0.048 0.000 2.038 39 C CB 0.411 28.149 27.740 -0.004 0.000 2.709 39 C HN 0.531 8.763 8.230 0.004 0.000 0.709 40 D N 1.267 121.740 120.400 0.120 0.000 2.292 40 D HA -0.348 4.150 4.640 -0.236 0.000 0.205 40 D C 0.831 177.027 176.300 -0.174 0.000 0.994 40 D CA 3.469 57.471 54.000 0.004 0.000 0.897 40 D CB -0.150 40.784 40.800 0.223 0.000 0.907 40 D HN 0.686 9.163 8.370 0.180 0.000 0.467 41 G N -4.574 104.175 108.800 -0.085 0.000 2.645 41 G HA2 0.105 4.032 3.960 -0.055 0.000 0.207 41 G HA3 0.105 4.040 3.960 -0.041 0.000 0.207 41 G C 0.828 175.700 174.900 -0.047 0.000 1.145 41 G CA 0.219 45.282 45.100 -0.060 0.000 0.831 41 G HN 0.059 8.260 8.290 -0.049 0.059 0.563 42 C N 2.514 121.719 119.300 -0.159 0.000 2.422 42 C HA -0.134 4.038 4.460 -0.481 0.000 0.286 42 C C 1.602 176.659 174.990 0.111 0.000 1.412 42 C CA 1.736 60.669 59.018 -0.142 0.000 1.786 42 C CB -1.998 25.702 27.740 -0.066 0.000 1.835 42 C HN -0.148 7.934 8.230 -0.151 0.057 0.533 43 V N 0.971 120.881 119.914 -0.007 0.000 2.490 43 V HA -0.484 3.664 4.120 0.045 0.000 0.250 43 V C 0.287 176.364 176.094 -0.028 0.000 1.061 43 V CA 3.593 65.864 62.300 -0.047 0.000 1.064 43 V CB 0.075 31.716 31.823 -0.303 0.000 0.670 43 V HN 0.093 8.168 8.190 -0.085 0.065 0.461 44 K N -4.032 116.351 120.400 -0.029 0.000 2.323 44 K HA -0.134 4.138 4.320 -0.081 0.000 0.197 44 K C 1.799 178.370 176.600 -0.049 0.000 1.043 44 K CA 1.425 57.681 56.287 -0.052 0.000 0.997 44 K CB -0.102 32.344 32.500 -0.089 0.000 0.807 44 K HN -0.570 7.548 8.250 -0.014 0.123 0.497 45 Y N -0.953 119.187 120.300 -0.267 0.000 2.165 45 Y HA -0.359 3.917 4.550 -0.457 0.000 0.286 45 Y C 0.590 176.046 175.900 -0.740 0.000 1.155 45 Y CA 3.390 61.136 58.100 -0.590 0.000 1.164 45 Y CB 0.401 38.328 38.460 -0.887 0.000 0.978 45 Y HN -0.874 7.422 8.280 0.276 0.151 0.513 46 F N -3.988 116.029 119.950 0.112 0.000 2.445 46 F HA 0.193 4.743 4.527 0.039 0.000 0.348 46 F C -0.303 175.499 175.800 0.004 0.000 1.125 46 F CA -1.256 56.773 58.000 0.048 0.000 0.983 46 F CB 0.301 39.332 39.000 0.052 0.000 1.198 46 F HN -0.947 7.469 8.300 0.193 0.000 0.436 47 Q N 3.291 123.164 119.800 0.121 0.000 2.364 47 Q HA -0.310 4.031 4.340 0.001 0.000 0.209 47 Q C -0.187 175.832 176.000 0.032 0.000 0.977 47 Q CA 2.085 57.915 55.803 0.044 0.000 0.885 47 Q CB 0.574 29.337 28.738 0.041 0.000 0.941 47 Q HN 0.504 8.835 8.270 0.101 0.000 0.464 48 Q N -4.214 115.648 119.800 0.103 0.000 2.385 48 Q HA 0.095 4.443 4.340 0.012 0.000 0.262 48 Q C -1.189 174.848 176.000 0.062 0.000 1.050 48 Q CA -1.392 54.452 55.803 0.068 0.000 0.903 48 Q CB 2.671 31.466 28.738 0.095 0.000 1.325 48 Q HN -0.422 7.901 8.270 0.174 0.051 0.485 49 C N 1.953 121.270 119.300 0.029 0.000 2.482 49 C HA 0.243 4.712 4.460 0.014 0.000 0.378 49 C C -0.557 174.419 174.990 -0.024 0.000 1.284 49 C CA -2.945 56.084 59.018 0.017 0.000 1.826 49 C CB 0.400 28.166 27.740 0.044 0.000 2.473 49 C HN 0.294 8.620 8.230 0.029 -0.079 0.562 50 P HA 0.010 4.294 4.420 -0.226 0.000 0.244 50 P C -1.183 176.048 177.300 -0.115 0.000 1.211 50 P CA 1.866 64.833 63.100 -0.222 0.000 0.760 50 P CB -0.023 31.409 31.700 -0.447 0.000 0.961 51 M N -3.133 116.451 119.600 -0.026 0.000 2.979 51 M HA 0.081 4.539 4.480 -0.037 0.000 0.221 51 M C 0.433 176.767 176.300 0.056 0.000 1.769 51 M CA 1.790 57.093 55.300 0.004 0.000 1.260 51 M CB 1.699 34.296 32.600 -0.005 0.000 1.227 51 M HN -0.303 7.862 8.290 0.013 0.132 0.587 52 C N -5.140 114.238 119.300 0.130 0.000 2.735 52 C HA 0.313 4.824 4.460 0.085 0.000 0.271 52 C C 0.234 175.256 174.990 0.054 0.000 1.281 52 C CA -1.011 58.067 59.018 0.100 0.000 1.719 52 C CB 2.217 30.024 27.740 0.112 0.000 2.024 52 C HN -0.179 8.170 8.230 0.198 0.000 0.566 53 R N -1.256 119.271 120.500 0.046 0.000 3.267 53 R HA -0.465 4.040 4.340 0.040 -0.141 0.254 53 R C -1.592 174.742 176.300 0.056 0.000 0.993 53 R CA 0.640 56.766 56.100 0.043 0.000 0.670 53 R CB -3.422 26.902 30.300 0.040 0.000 1.125 53 R HN 0.036 8.205 8.270 0.049 0.131 0.434 54 Q N -1.577 118.250 119.800 0.044 0.000 2.290 54 Q HA 0.049 4.443 4.340 0.090 0.000 0.259 54 Q C -0.401 175.651 176.000 0.087 0.000 0.941 54 Q CA -1.419 54.421 55.803 0.062 0.000 0.912 54 Q CB 1.371 30.116 28.738 0.012 0.000 1.244 54 Q HN -0.670 7.616 8.270 0.026 0.000 0.441 55 F N 7.476 127.433 119.950 0.011 0.000 2.473 55 F HA -0.254 4.288 4.527 0.025 0.000 0.405 55 F C -0.894 174.917 175.800 0.018 0.000 0.988 55 F CA 0.768 58.778 58.000 0.018 0.000 1.096 55 F CB 0.348 39.357 39.000 0.015 0.000 0.944 55 F HN 0.447 8.913 8.300 0.277 0.000 0.530 56 V N 8.218 127.779 119.914 -0.589 0.000 2.403 56 V HA -0.221 3.905 4.120 -0.313 -0.194 0.265 56 V C 0.259 175.830 176.094 -0.873 0.000 1.034 56 V CA 1.100 63.087 62.300 -0.522 0.000 1.036 56 V CB 0.094 31.754 31.823 -0.273 0.000 1.032 56 V HN -0.123 7.832 8.190 -0.391 0.000 0.478 57 Q N 8.092 127.555 119.800 -0.561 0.000 2.297 57 Q HA -0.040 4.005 4.340 -0.492 0.000 0.203 57 Q C -0.418 175.522 176.000 -0.101 0.000 0.931 57 Q CA 0.441 56.060 55.803 -0.307 0.000 0.885 57 Q CB 1.055 29.833 28.738 0.066 0.000 0.991 57 Q HN 0.736 8.814 8.270 -0.320 0.000 0.498 58 E N -1.338 118.831 120.200 -0.052 0.000 2.356 58 E HA 0.279 4.655 4.350 0.044 0.000 0.275 58 E C -2.139 174.512 176.600 0.086 0.000 0.904 58 E CA -1.547 54.880 56.400 0.044 0.000 0.757 58 E CB 2.858 32.613 29.700 0.091 0.000 1.232 58 E HN -0.444 7.870 8.360 -0.075 0.000 0.442 59 S N 0.787 116.590 115.700 0.172 0.000 2.572 59 S HA 0.728 5.449 4.470 0.172 -0.147 0.274 59 S C -1.469 173.417 174.600 0.477 0.000 1.150 59 S CA -0.553 57.798 58.200 0.251 0.000 0.944 59 S CB 2.711 66.026 63.200 0.192 0.000 1.071 59 S HN 0.169 8.589 8.310 0.183 0.000 0.479 60 F N 0.282 120.394 119.950 0.271 0.000 2.599 60 F HA 0.390 4.977 4.527 0.100 0.000 0.311 60 F C -2.443 173.097 175.800 -0.434 0.000 1.076 60 F CA -1.899 56.103 58.000 0.003 0.000 0.937 60 F CB 3.295 42.270 39.000 -0.042 0.000 1.282 60 F HN -0.398 7.866 8.300 -0.059 0.000 0.460 61 A N 2.111 124.353 122.820 -0.964 0.000 2.366 61 A HA 0.165 3.799 4.320 -1.473 -0.198 0.272 61 A C 0.028 177.392 177.584 -0.367 0.000 1.135 61 A CA -1.094 50.218 52.037 -1.208 0.000 0.804 61 A CB 0.116 18.243 19.000 -1.455 0.000 1.064 61 A HN 0.224 7.903 8.150 -0.785 0.000 0.499 62 L N 3.558 124.566 121.223 -0.358 0.000 1.956 62 L HA -0.329 4.112 4.340 0.168 0.000 0.216 62 L C 1.149 178.003 176.870 -0.027 0.000 1.073 62 L CA 1.597 56.397 54.840 -0.067 0.000 0.762 62 L CB 0.115 42.111 42.059 -0.106 0.000 0.889 62 L HN 0.293 8.222 8.230 -0.502 0.000 0.433 63 S N -2.680 112.959 115.700 -0.101 0.000 3.491 63 S HA -0.310 4.119 4.470 -0.068 0.000 0.371 63 S C -0.297 174.285 174.600 -0.030 0.000 0.980 63 S CA 0.683 58.842 58.200 -0.069 0.000 1.204 63 S CB -0.564 62.586 63.200 -0.084 0.000 0.915 63 S HN -0.549 7.909 8.310 -0.153 -0.240 0.482 64 G N 0.988 109.777 108.800 -0.018 0.000 3.175 64 G HA2 0.259 4.214 3.960 -0.010 0.000 0.255 64 G HA3 0.259 4.223 3.960 0.006 0.000 0.255 64 G C -2.245 172.650 174.900 -0.009 0.000 1.352 64 G CA -0.538 44.558 45.100 -0.007 0.000 1.037 64 G HN -0.183 8.090 8.290 -0.025 0.002 0.556 65 P HA 0.054 4.470 4.420 -0.007 0.000 0.239 65 P C -0.803 176.494 177.300 -0.005 0.000 1.184 65 P CA 0.517 63.614 63.100 -0.006 0.000 0.760 65 P CB 0.635 32.332 31.700 -0.004 0.000 0.884 66 S N 0.253 115.950 115.700 -0.005 0.000 2.464 66 S HA 0.144 4.612 4.470 -0.004 0.000 0.313 66 S C -0.996 173.597 174.600 -0.011 0.000 1.078 66 S CA 0.005 58.202 58.200 -0.006 0.000 1.096 66 S CB -0.088 63.110 63.200 -0.002 0.000 1.032 66 S HN -0.274 7.922 8.310 -0.004 0.112 0.498 67 S N 4.118 119.812 115.700 -0.010 0.000 2.565 67 S HA 0.213 4.676 4.470 -0.012 0.000 0.269 67 S C -0.870 173.725 174.600 -0.008 0.000 1.153 67 S CA 0.102 58.296 58.200 -0.010 0.000 0.835 67 S CB 0.766 63.960 63.200 -0.011 0.000 1.122 67 S HN -0.270 8.036 8.310 -0.008 0.000 0.462 68 G N 0.000 108.796 108.800 -0.007 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 68 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 68 G HN 0.000 8.285 8.290 -0.008 0.000 0.000