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 1qck_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 M HA 0.000 4.457 4.480 -0.039 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 T N 1.884 116.413 114.554 -0.042 0.000 4.657 2 T HA -0.128 4.205 4.350 -0.029 0.000 0.215 2 T C 0.026 174.705 174.700 -0.036 0.000 0.756 2 T CA -0.051 62.030 62.100 -0.031 0.000 1.395 2 T CB -1.797 67.062 68.868 -0.016 0.000 1.396 2 T HN 0.210 8.432 8.240 -0.030 0.000 0.898 3 T N 0.049 114.561 114.554 -0.071 0.000 2.898 3 T HA -0.086 4.243 4.350 -0.035 0.000 0.301 3 T C 0.282 174.986 174.700 0.006 0.000 1.049 3 T CA -0.479 61.587 62.100 -0.057 0.000 1.095 3 T CB 0.824 69.584 68.868 -0.179 0.000 0.976 3 T HN 0.147 8.261 8.240 -0.107 0.062 0.539 4 S N 1.413 117.136 115.700 0.037 0.000 2.600 4 S HA -0.022 4.471 4.470 0.039 0.000 0.265 4 S C 1.555 176.209 174.600 0.091 0.000 1.325 4 S CA -0.945 57.287 58.200 0.052 0.000 1.002 4 S CB 0.608 63.835 63.200 0.046 0.000 0.921 4 S HN -0.052 8.278 8.310 0.035 0.000 0.554 5 Q N 2.516 122.365 119.800 0.081 0.000 2.308 5 Q HA -0.339 4.064 4.340 0.106 0.000 0.209 5 Q C 1.474 177.552 176.000 0.130 0.000 0.985 5 Q CA 3.421 59.283 55.803 0.099 0.000 0.881 5 Q CB -0.106 28.677 28.738 0.074 0.000 0.917 5 Q HN 0.686 8.993 8.270 0.061 0.000 0.443 6 K N -1.377 119.097 120.400 0.124 0.000 2.097 6 K HA -0.335 4.072 4.320 0.145 0.000 0.206 6 K C 2.017 178.733 176.600 0.193 0.000 1.049 6 K CA 3.474 59.846 56.287 0.140 0.000 0.933 6 K CB -0.632 31.924 32.500 0.092 0.000 0.717 6 K HN 0.324 8.578 8.250 0.099 0.056 0.442 7 H N 0.040 119.162 119.070 0.087 0.000 2.321 7 H HA -0.288 4.321 4.556 0.087 0.000 0.300 7 H C 2.122 177.557 175.328 0.179 0.000 1.087 7 H CA 3.844 59.955 56.048 0.105 0.000 1.319 7 H CB 0.198 29.994 29.762 0.056 0.000 1.379 7 H HN -0.000 8.318 8.280 0.244 0.108 0.501 8 R N -2.490 118.177 120.500 0.278 0.000 2.090 8 R HA -0.258 4.189 4.340 0.177 0.000 0.228 8 R C 1.954 178.343 176.300 0.150 0.000 1.110 8 R CA 2.880 59.098 56.100 0.196 0.000 0.973 8 R CB -0.216 30.193 30.300 0.183 0.000 0.869 8 R HN -0.335 8.127 8.270 0.319 0.000 0.440 9 D N -1.205 119.294 120.400 0.164 0.000 2.144 9 D HA -0.155 4.556 4.640 0.118 0.000 0.200 9 D C 2.149 178.563 176.300 0.190 0.000 0.978 9 D CA 2.777 56.867 54.000 0.150 0.000 0.833 9 D CB -0.158 40.724 40.800 0.137 0.000 0.961 9 D HN -0.075 8.399 8.370 0.173 0.000 0.470 10 F N 2.271 122.262 119.950 0.069 0.000 2.102 10 F HA -0.302 4.280 4.527 0.091 0.000 0.298 10 F C 1.503 177.459 175.800 0.260 0.000 1.105 10 F CA 3.444 61.503 58.000 0.098 0.000 1.239 10 F CB 0.690 39.698 39.000 0.012 0.000 0.991 10 F HN 0.138 8.516 8.300 0.331 0.121 0.474 11 V N -5.700 114.429 119.914 0.358 0.000 3.636 11 V HA -0.021 4.456 4.120 0.595 0.000 0.279 11 V C -0.456 175.773 176.094 0.225 0.000 1.263 11 V CA 1.450 63.963 62.300 0.356 0.000 1.182 11 V CB -0.923 30.993 31.823 0.156 0.000 0.955 11 V HN -0.254 8.102 8.190 0.277 0.000 0.443 12 A N -0.113 122.819 122.820 0.187 0.000 2.288 12 A HA 0.258 4.593 4.320 0.025 0.000 0.216 12 A C -1.038 176.631 177.584 0.141 0.000 1.199 12 A CA 0.645 52.742 52.037 0.099 0.000 0.891 12 A CB 1.143 20.189 19.000 0.078 0.000 0.923 12 A HN -0.221 7.819 8.150 0.191 0.225 0.500 13 E N -3.026 117.313 120.200 0.231 0.000 2.392 13 E HA 0.340 4.845 4.350 0.258 0.000 0.279 13 E C -3.017 173.665 176.600 0.137 0.000 0.964 13 E CA -3.409 53.121 56.400 0.216 0.000 0.777 13 E CB -0.419 29.333 29.700 0.086 0.000 1.249 13 E HN -0.718 7.774 8.360 0.219 0.000 0.449 14 P HA -0.228 3.841 4.420 -0.584 0.000 0.272 14 P C -0.559 176.583 177.300 -0.263 0.000 1.210 14 P CA 0.432 63.413 63.100 -0.198 0.000 0.789 14 P CB 0.563 32.246 31.700 -0.027 0.000 0.849 15 M N -3.650 115.749 119.600 -0.334 0.000 2.435 15 M HA -0.035 4.147 4.480 -0.495 0.000 0.265 15 M C 1.363 177.579 176.300 -0.141 0.000 1.104 15 M CA 1.681 56.741 55.300 -0.400 0.000 1.140 15 M CB 0.671 32.935 32.600 -0.561 0.000 1.372 15 M HN -0.048 8.087 8.290 -0.258 0.000 0.456 16 G N 0.668 109.409 108.800 -0.098 0.000 2.596 16 G HA2 -0.383 3.549 3.960 -0.046 0.000 0.295 16 G HA3 -0.383 3.562 3.960 -0.024 0.000 0.295 16 G C -0.889 174.016 174.900 0.009 0.000 1.240 16 G CA 0.670 45.746 45.100 -0.039 0.000 0.985 16 G HN -0.195 8.026 8.290 -0.115 0.000 0.555 17 E N 2.643 122.870 120.200 0.044 0.000 2.651 17 E HA 0.069 4.555 4.350 0.226 0.000 0.213 17 E C -0.208 176.457 176.600 0.108 0.000 1.028 17 E CA -0.667 55.806 56.400 0.122 0.000 1.183 17 E CB -0.336 29.421 29.700 0.095 0.000 1.188 17 E HN 0.253 8.629 8.360 0.026 0.000 0.444 18 K N 1.551 122.004 120.400 0.088 0.000 2.414 18 K HA 0.007 4.367 4.320 0.066 0.000 0.272 18 K C -1.917 174.729 176.600 0.077 0.000 0.993 18 K CA -0.722 55.614 56.287 0.081 0.000 0.964 18 K CB -0.441 32.119 32.500 0.100 0.000 0.925 18 K HN -0.745 7.470 8.250 0.073 0.079 0.487 19 P HA -0.059 4.379 4.420 0.030 0.000 0.269 19 P C 0.970 178.283 177.300 0.021 0.000 1.215 19 P CA -0.547 62.574 63.100 0.034 0.000 0.780 19 P CB 0.937 32.654 31.700 0.028 0.000 0.898 20 V N 2.807 122.725 119.914 0.006 0.000 2.324 20 V HA -0.410 3.698 4.120 -0.019 0.000 0.250 20 V C 1.540 177.621 176.094 -0.023 0.000 1.060 20 V CA 3.416 65.711 62.300 -0.009 0.000 1.042 20 V CB -0.142 31.688 31.823 0.011 0.000 0.650 20 V HN 0.037 8.231 8.190 0.007 0.000 0.450 21 G N -3.796 104.997 108.800 -0.011 0.000 2.615 21 G HA2 -0.399 3.544 3.960 -0.028 0.000 0.213 21 G HA3 -0.399 3.556 3.960 -0.009 0.000 0.213 21 G C 0.283 175.170 174.900 -0.020 0.000 1.135 21 G CA 1.368 46.457 45.100 -0.018 0.000 0.772 21 G HN 0.130 8.415 8.290 -0.001 0.005 0.542 22 S N -0.168 115.523 115.700 -0.014 0.000 2.470 22 S HA -0.055 4.424 4.470 0.014 0.000 0.225 22 S C 0.639 175.184 174.600 -0.091 0.000 1.006 22 S CA 0.263 58.464 58.200 0.001 0.000 0.934 22 S CB 0.298 63.540 63.200 0.069 0.000 0.778 22 S HN -0.334 7.741 8.310 -0.007 0.231 0.517 23 L N 2.057 123.167 121.223 -0.187 0.000 2.490 23 L HA -0.167 3.710 4.340 -0.772 0.000 0.274 23 L C -0.392 176.330 176.870 -0.247 0.000 1.201 23 L CA 0.406 55.003 54.840 -0.406 0.000 0.869 23 L CB 0.295 42.147 42.059 -0.345 0.000 1.123 23 L HN -0.528 7.490 8.230 -0.128 0.135 0.484 24 A N 2.937 125.593 122.820 -0.273 0.000 2.477 24 A HA -0.045 4.245 4.320 -0.049 0.000 0.246 24 A C 0.580 178.133 177.584 -0.051 0.000 1.078 24 A CA 1.409 53.394 52.037 -0.088 0.000 0.770 24 A CB 0.374 19.383 19.000 0.014 0.000 1.011 24 A HN 0.201 8.069 8.150 -0.470 0.000 0.494 25 G N 1.519 110.310 108.800 -0.016 0.000 2.258 25 G HA2 -0.260 3.706 3.960 0.010 0.000 0.233 25 G HA3 -0.260 3.824 3.960 0.025 -0.109 0.233 25 G C -0.573 174.322 174.900 -0.008 0.000 1.006 25 G CA 0.374 45.477 45.100 0.004 0.000 0.620 25 G HN 0.379 8.661 8.290 -0.012 0.000 0.511 26 I N 3.436 123.988 120.570 -0.030 0.000 2.297 26 I HA 0.103 4.251 4.170 -0.035 0.000 0.291 26 I C -0.456 175.641 176.117 -0.033 0.000 1.033 26 I CA -1.694 59.584 61.300 -0.037 0.000 1.253 26 I CB -1.642 36.328 38.000 -0.050 0.000 1.396 26 I HN -0.421 7.663 8.210 -0.049 0.097 0.476 27 G N 6.468 115.250 108.800 -0.029 0.000 2.535 27 G HA2 0.257 4.207 3.960 -0.017 0.000 0.303 27 G HA3 0.257 4.205 3.960 -0.020 0.000 0.303 27 G C 0.033 174.920 174.900 -0.022 0.000 1.237 27 G CA -1.500 43.587 45.100 -0.022 0.000 0.986 27 G HN -0.155 8.115 8.290 -0.033 0.000 0.494 28 E N 0.101 120.292 120.200 -0.015 0.000 2.085 28 E HA -0.376 3.967 4.350 -0.011 0.000 0.194 28 E C 2.296 178.885 176.600 -0.019 0.000 0.994 28 E CA 3.346 59.739 56.400 -0.013 0.000 0.801 28 E CB -0.180 29.515 29.700 -0.008 0.000 0.743 28 E HN 0.431 8.783 8.360 -0.012 0.000 0.453 29 V N 0.231 120.131 119.914 -0.022 0.000 2.307 29 V HA -0.340 3.765 4.120 -0.024 0.000 0.245 29 V C 1.634 177.704 176.094 -0.040 0.000 1.045 29 V CA 3.683 65.966 62.300 -0.028 0.000 1.024 29 V CB -0.425 31.381 31.823 -0.029 0.000 0.651 29 V HN -0.249 7.922 8.190 -0.021 0.007 0.449 30 L N -1.733 119.462 121.223 -0.047 0.000 2.093 30 L HA -0.368 3.923 4.340 -0.082 0.000 0.208 30 L C 1.902 178.734 176.870 -0.063 0.000 1.085 30 L CA 2.422 57.221 54.840 -0.068 0.000 0.755 30 L CB -0.807 41.209 42.059 -0.072 0.000 0.904 30 L HN -0.261 7.944 8.230 -0.041 0.000 0.435 31 G N -1.823 106.951 108.800 -0.043 0.000 2.450 31 G HA2 -0.411 3.530 3.960 -0.033 0.000 0.220 31 G HA3 -0.411 3.538 3.960 -0.020 0.000 0.220 31 G C 0.896 175.787 174.900 -0.016 0.000 1.130 31 G CA 2.024 47.107 45.100 -0.028 0.000 0.760 31 G HN 0.642 8.797 8.290 -0.037 0.112 0.557 32 K N 0.885 121.273 120.400 -0.019 0.000 2.097 32 K HA -0.203 4.117 4.320 -0.001 0.000 0.205 32 K C 2.254 178.846 176.600 -0.014 0.000 1.050 32 K CA 3.248 59.528 56.287 -0.011 0.000 0.938 32 K CB 0.084 32.575 32.500 -0.015 0.000 0.718 32 K HN -0.431 7.692 8.250 -0.025 0.112 0.442 33 K N -0.544 119.834 120.400 -0.037 0.000 2.057 33 K HA -0.245 4.054 4.320 -0.035 0.000 0.206 33 K C 2.596 179.176 176.600 -0.033 0.000 1.050 33 K CA 3.008 59.265 56.287 -0.050 0.000 0.935 33 K CB -0.192 32.253 32.500 -0.092 0.000 0.715 33 K HN -0.756 7.379 8.250 -0.047 0.087 0.439 34 L N -1.801 119.393 121.223 -0.048 0.000 2.083 34 L HA -0.405 3.920 4.340 -0.024 0.000 0.209 34 L C 1.916 178.893 176.870 0.179 0.000 1.083 34 L CA 3.243 58.088 54.840 0.008 0.000 0.752 34 L CB -0.410 41.602 42.059 -0.078 0.000 0.899 34 L HN -0.185 8.003 8.230 -0.070 0.000 0.433 35 E N 0.183 120.442 120.200 0.099 0.000 2.077 35 E HA -0.403 4.078 4.350 0.122 -0.058 0.193 35 E C 2.856 179.501 176.600 0.077 0.000 0.989 35 E CA 3.111 59.567 56.400 0.092 0.000 0.800 35 E CB -0.357 29.368 29.700 0.042 0.000 0.746 35 E HN -0.015 8.297 8.360 0.046 0.076 0.452 36 E N -1.485 118.748 120.200 0.055 0.000 2.338 36 E HA -0.193 4.173 4.350 0.026 0.000 0.197 36 E C 1.396 178.034 176.600 0.062 0.000 1.007 36 E CA 1.792 58.214 56.400 0.038 0.000 0.849 36 E CB -0.011 29.698 29.700 0.015 0.000 0.774 36 E HN -0.374 7.921 8.360 0.041 0.089 0.506 37 R N -3.252 117.327 120.500 0.131 0.000 2.310 37 R HA 0.016 4.431 4.340 0.124 0.000 0.202 37 R C 0.211 176.610 176.300 0.166 0.000 0.933 37 R CA -0.596 55.626 56.100 0.203 0.000 1.054 37 R CB -0.021 30.474 30.300 0.325 0.000 0.985 37 R HN -0.528 7.638 8.270 0.151 0.195 0.489 38 G N -1.738 107.099 108.800 0.061 0.000 2.163 38 G HA2 -0.295 3.601 3.960 -0.106 0.000 0.213 38 G HA3 -0.295 3.507 3.960 -0.263 0.000 0.213 38 G C -0.348 174.343 174.900 -0.347 0.000 0.991 38 G CA -0.209 44.791 45.100 -0.167 0.000 0.653 38 G HN -0.140 8.016 8.290 0.094 0.191 0.518 39 F N 1.666 121.608 119.950 -0.013 0.000 2.387 39 F HA 0.193 4.665 4.527 -0.091 0.000 0.332 39 F C -0.397 175.358 175.800 -0.076 0.000 1.174 39 F CA -1.536 56.434 58.000 -0.049 0.000 1.257 39 F CB -1.136 37.870 39.000 0.010 0.000 1.569 39 F HN -0.241 8.262 8.300 0.339 0.000 0.554 40 D N 0.269 120.668 120.400 -0.001 0.000 2.347 40 D HA -0.096 4.559 4.640 0.026 0.000 0.213 40 D C -0.511 175.768 176.300 -0.035 0.000 0.985 40 D CA 0.406 54.403 54.000 -0.005 0.000 0.879 40 D CB 0.446 41.235 40.800 -0.017 0.000 0.919 40 D HN -0.149 8.174 8.370 -0.078 0.000 0.526 41 K N -3.218 117.106 120.400 -0.127 0.000 2.385 41 K HA 0.362 4.648 4.320 -0.057 0.000 0.248 41 K C 0.231 176.702 176.600 -0.215 0.000 0.955 41 K CA -1.809 54.367 56.287 -0.185 0.000 0.816 41 K CB 3.181 35.468 32.500 -0.354 0.000 1.250 41 K HN -0.811 7.285 8.250 -0.168 0.053 0.434 42 A N 3.355 126.121 122.820 -0.090 0.000 1.902 42 A HA -0.257 4.037 4.320 -0.044 0.000 0.217 42 A C 0.847 178.380 177.584 -0.085 0.000 1.181 42 A CA 3.342 55.349 52.037 -0.051 0.000 0.623 42 A CB -0.191 18.826 19.000 0.028 0.000 0.818 42 A HN 0.271 8.411 8.150 -0.016 0.000 0.443 43 Y N -4.876 115.411 120.300 -0.021 0.000 2.465 43 Y HA -0.260 4.202 4.550 -0.147 0.000 0.289 43 Y C 1.264 177.174 175.900 0.017 0.000 1.150 43 Y CA 0.846 58.907 58.100 -0.065 0.000 1.293 43 Y CB -1.669 36.742 38.460 -0.081 0.000 0.977 43 Y HN 0.096 8.419 8.280 0.071 0.000 0.556 44 V N -0.607 118.976 119.914 -0.552 0.000 2.591 44 V HA -0.324 3.747 4.120 -0.081 0.000 0.249 44 V C 1.515 177.754 176.094 0.242 0.000 1.053 44 V CA 2.346 64.539 62.300 -0.178 0.000 1.068 44 V CB -0.833 30.827 31.823 -0.271 0.000 0.689 44 V HN -0.489 7.079 8.190 -0.754 0.169 0.462 45 V N 0.304 120.336 119.914 0.196 0.000 2.488 45 V HA -0.449 3.718 4.120 0.078 0.000 0.246 45 V C 1.740 177.875 176.094 0.070 0.000 1.046 45 V CA 4.462 66.832 62.300 0.116 0.000 1.053 45 V CB -0.098 31.745 31.823 0.033 0.000 0.679 45 V HN -0.491 7.605 8.190 0.055 0.127 0.458 46 L N -0.724 120.516 121.223 0.029 0.000 2.127 46 L HA -0.276 4.072 4.340 0.013 0.000 0.211 46 L C 1.646 178.583 176.870 0.111 0.000 1.089 46 L CA 2.946 57.797 54.840 0.018 0.000 0.757 46 L CB -0.572 41.410 42.059 -0.128 0.000 0.899 46 L HN 0.172 8.403 8.230 0.001 0.000 0.434 47 G N -3.244 105.622 108.800 0.109 0.000 2.440 47 G HA2 -0.469 3.555 3.960 0.108 0.000 0.218 47 G HA3 -0.469 3.563 3.960 0.120 0.000 0.218 47 G C 0.703 175.640 174.900 0.061 0.000 1.154 47 G CA 2.261 47.426 45.100 0.108 0.000 0.767 47 G HN -0.403 7.847 8.290 0.109 0.106 0.552 48 Q N 2.667 122.480 119.800 0.022 0.000 2.084 48 Q HA -0.274 3.956 4.340 -0.183 0.000 0.202 48 Q C 1.856 177.801 176.000 -0.091 0.000 0.978 48 Q CA 2.539 58.225 55.803 -0.194 0.000 0.844 48 Q CB -0.542 27.796 28.738 -0.667 0.000 0.898 48 Q HN -0.674 7.535 8.270 0.073 0.105 0.426 49 F N 0.636 120.542 119.950 -0.072 0.000 2.126 49 F HA -0.400 4.199 4.527 0.119 0.000 0.299 49 F C 1.252 177.030 175.800 -0.037 0.000 1.096 49 F CA 3.417 61.407 58.000 -0.016 0.000 1.255 49 F CB 0.047 38.967 39.000 -0.133 0.000 0.997 49 F HN -0.692 7.654 8.300 0.215 0.084 0.479 50 L N -2.490 118.731 121.223 -0.003 0.000 2.093 50 L HA -0.334 3.901 4.340 -0.175 0.000 0.208 50 L C 2.587 179.386 176.870 -0.119 0.000 1.085 50 L CA 3.067 57.861 54.840 -0.078 0.000 0.755 50 L CB -0.359 41.733 42.059 0.056 0.000 0.904 50 L HN -0.344 7.882 8.230 0.148 0.093 0.435 51 V N -0.271 119.591 119.914 -0.088 0.000 2.626 51 V HA -0.348 3.737 4.120 -0.058 0.000 0.252 51 V C 1.353 177.381 176.094 -0.111 0.000 1.067 51 V CA 3.588 65.838 62.300 -0.083 0.000 1.081 51 V CB -0.406 31.372 31.823 -0.075 0.000 0.686 51 V HN -0.053 8.021 8.190 -0.059 0.080 0.468 52 L N -3.933 117.195 121.223 -0.158 0.000 2.627 52 L HA 0.026 4.317 4.340 -0.081 0.000 0.232 52 L C -0.751 176.016 176.870 -0.171 0.000 1.150 52 L CA -0.633 54.131 54.840 -0.127 0.000 0.917 52 L CB -1.274 40.747 42.059 -0.063 0.000 1.104 52 L HN -0.380 7.614 8.230 -0.184 0.126 0.445 53 K N -2.573 117.700 120.400 -0.211 0.000 3.012 53 K HA -0.442 3.767 4.320 -0.185 0.000 0.259 53 K C -1.061 175.377 176.600 -0.270 0.000 0.989 53 K CA 1.070 57.241 56.287 -0.193 0.000 0.728 53 K CB -2.679 29.767 32.500 -0.090 0.000 1.260 53 K HN -0.471 7.469 8.250 -0.196 0.193 0.480 54 K N -9.176 110.862 120.400 -0.603 0.000 3.274 54 K HA -0.464 2.890 4.320 -1.609 0.000 0.300 54 K C -1.088 175.497 176.600 -0.025 0.000 1.230 54 K CA 1.199 57.089 56.287 -0.662 0.000 0.884 54 K CB -1.918 30.406 32.500 -0.293 0.000 1.242 54 K HN -0.395 7.354 8.250 -0.803 0.019 0.467 55 D N 0.900 121.293 120.400 -0.011 0.000 2.349 55 D HA -0.097 4.608 4.640 0.108 0.000 0.266 55 D C 0.430 176.883 176.300 0.255 0.000 1.293 55 D CA 0.962 55.030 54.000 0.113 0.000 0.926 55 D CB 0.179 41.020 40.800 0.069 0.000 1.090 55 D HN -0.002 8.125 8.370 -0.111 0.177 0.502 56 E N 5.636 125.979 120.200 0.239 0.000 2.077 56 E HA -0.412 4.166 4.350 0.380 0.000 0.193 56 E C 0.951 177.645 176.600 0.158 0.000 0.989 56 E CA 3.998 60.472 56.400 0.122 0.000 0.800 56 E CB 0.135 29.586 29.700 -0.416 0.000 0.746 56 E HN 0.006 8.472 8.360 0.176 0.000 0.452 57 D N -1.306 119.152 120.400 0.097 0.000 2.117 57 D HA -0.192 4.493 4.640 0.074 0.000 0.198 57 D C 2.376 178.759 176.300 0.138 0.000 0.982 57 D CA 3.136 57.191 54.000 0.090 0.000 0.828 57 D CB -1.084 39.747 40.800 0.051 0.000 0.967 57 D HN 0.455 8.867 8.370 0.070 0.000 0.464 58 L N -0.857 120.461 121.223 0.158 0.000 2.109 58 L HA -0.159 4.261 4.340 0.133 0.000 0.207 58 L C 2.363 179.387 176.870 0.256 0.000 1.086 58 L CA 2.522 57.461 54.840 0.166 0.000 0.760 58 L CB 0.037 42.169 42.059 0.123 0.000 0.910 58 L HN -0.604 7.714 8.230 0.147 0.000 0.437 59 F N 0.554 120.623 119.950 0.198 0.000 2.102 59 F HA -0.443 4.268 4.527 0.306 0.000 0.298 59 F C 1.323 177.325 175.800 0.337 0.000 1.105 59 F CA 4.276 62.463 58.000 0.311 0.000 1.239 59 F CB 0.250 39.506 39.000 0.426 0.000 0.991 59 F HN 0.417 8.876 8.300 0.439 0.105 0.474 60 R N -1.994 118.726 120.500 0.366 0.000 2.081 60 R HA -0.498 3.924 4.340 0.137 0.000 0.235 60 R C 2.412 178.729 176.300 0.028 0.000 1.131 60 R CA 4.035 60.237 56.100 0.171 0.000 0.960 60 R CB -0.378 30.029 30.300 0.177 0.000 0.856 60 R HN 0.284 8.837 8.270 0.472 0.000 0.436 61 E N 0.034 120.274 120.200 0.066 0.000 2.072 61 E HA -0.340 4.002 4.350 -0.013 0.000 0.191 61 E C 1.904 178.498 176.600 -0.011 0.000 0.985 61 E CA 3.066 59.479 56.400 0.022 0.000 0.801 61 E CB -0.027 29.705 29.700 0.054 0.000 0.750 61 E HN -0.269 8.162 8.360 0.118 0.000 0.452 62 W N 1.457 122.667 121.300 -0.150 0.000 2.355 62 W HA -0.340 4.243 4.660 -0.127 0.000 0.309 62 W C 1.880 178.227 176.519 -0.286 0.000 1.206 62 W CA 4.274 61.502 57.345 -0.196 0.000 1.284 62 W CB 0.035 29.371 29.460 -0.207 0.000 1.145 62 W HN 0.306 8.426 8.180 0.197 0.179 0.502 63 L N -0.393 120.542 121.223 -0.480 0.000 2.027 63 L HA -0.430 3.026 4.340 -1.474 0.000 0.206 63 L C 1.576 178.116 176.870 -0.550 0.000 1.074 63 L CA 3.505 57.866 54.840 -0.798 0.000 0.745 63 L CB -0.350 41.395 42.059 -0.524 0.000 0.898 63 L HN 0.362 8.460 8.230 -0.220 0.000 0.433 64 K N -0.740 119.467 120.400 -0.322 0.000 2.026 64 K HA -0.423 3.872 4.320 -0.201 -0.096 0.208 64 K C 2.190 178.642 176.600 -0.245 0.000 1.048 64 K CA 3.579 59.734 56.287 -0.220 0.000 0.929 64 K CB -0.352 32.075 32.500 -0.122 0.000 0.713 64 K HN -0.074 8.023 8.250 -0.255 0.000 0.439 65 D N -3.041 117.206 120.400 -0.254 0.000 2.219 65 D HA -0.170 4.373 4.640 -0.161 0.000 0.205 65 D C 1.702 177.816 176.300 -0.310 0.000 0.970 65 D CA 2.720 56.587 54.000 -0.221 0.000 0.851 65 D CB 0.046 40.750 40.800 -0.159 0.000 0.943 65 D HN 0.016 8.129 8.370 -0.239 0.114 0.488 66 T N -0.927 113.309 114.554 -0.529 0.000 2.978 66 T HA -0.059 4.038 4.350 -0.421 0.000 0.262 66 T C 1.546 175.994 174.700 -0.421 0.000 1.063 66 T CA 3.619 65.363 62.100 -0.594 0.000 1.140 66 T CB 0.984 69.133 68.868 -1.198 0.000 0.886 66 T HN 0.125 7.757 8.240 -0.652 0.217 0.470 67 C N -4.498 114.567 119.300 -0.393 0.000 3.685 67 C HA 0.303 4.634 4.460 -0.215 0.000 0.513 67 C C -0.166 174.712 174.990 -0.187 0.000 1.448 67 C CA -1.015 57.847 59.018 -0.261 0.000 2.275 67 C CB 3.760 31.337 27.740 -0.272 0.000 3.373 67 C HN 0.304 8.267 8.230 -0.444 0.000 0.627 68 G N 0.956 109.641 108.800 -0.192 0.000 2.154 68 G HA2 -0.350 3.610 3.960 -0.124 0.000 0.186 68 G HA3 -0.350 3.545 3.960 -0.109 0.000 0.186 68 G C -0.757 174.077 174.900 -0.111 0.000 1.000 68 G CA -0.185 44.837 45.100 -0.130 0.000 0.664 68 G HN -0.209 7.833 8.290 -0.244 0.101 0.513 69 A N -0.101 122.640 122.820 -0.131 0.000 2.547 69 A HA -0.238 4.037 4.320 -0.075 0.000 0.233 69 A C -0.341 177.206 177.584 -0.061 0.000 1.067 69 A CA 0.667 52.650 52.037 -0.090 0.000 0.763 69 A CB 0.643 19.586 19.000 -0.093 0.000 1.007 69 A HN -0.575 7.467 8.150 -0.179 0.000 0.506 70 N N 0.628 119.307 118.700 -0.036 0.000 2.434 70 N HA 0.005 4.728 4.740 -0.030 0.000 0.266 70 N C 1.320 176.826 175.510 -0.006 0.000 1.223 70 N CA -0.676 52.361 53.050 -0.023 0.000 0.972 70 N CB 0.915 39.392 38.487 -0.017 0.000 1.207 70 N HN -0.029 8.332 8.380 -0.031 0.000 0.525 71 A N 0.727 123.546 122.820 -0.002 0.000 1.978 71 A HA -0.252 4.080 4.320 0.019 0.000 0.220 71 A C 1.982 179.579 177.584 0.022 0.000 1.170 71 A CA 3.185 55.229 52.037 0.011 0.000 0.636 71 A CB -0.181 18.820 19.000 0.003 0.000 0.810 71 A HN 0.492 8.636 8.150 -0.009 0.000 0.448 72 K N -2.264 118.144 120.400 0.014 0.000 2.031 72 K HA -0.332 3.998 4.320 0.017 0.000 0.205 72 K C 1.931 178.549 176.600 0.030 0.000 1.049 72 K CA 2.722 59.019 56.287 0.017 0.000 0.939 72 K CB -0.474 32.029 32.500 0.005 0.000 0.717 72 K HN 0.069 8.303 8.250 0.005 0.019 0.438 73 Q N -2.751 117.064 119.800 0.026 0.000 2.224 73 Q HA -0.252 4.106 4.340 0.030 0.000 0.203 73 Q C 2.301 178.350 176.000 0.081 0.000 0.970 73 Q CA 3.006 58.830 55.803 0.035 0.000 0.865 73 Q CB -0.013 28.731 28.738 0.010 0.000 0.922 73 Q HN 0.160 8.438 8.270 0.013 0.000 0.445 74 S N -0.603 115.158 115.700 0.103 0.000 2.402 74 S HA -0.332 4.304 4.470 0.277 0.000 0.229 74 S C 1.676 176.433 174.600 0.262 0.000 1.021 74 S CA 3.576 61.908 58.200 0.221 0.000 0.974 74 S CB -0.228 63.087 63.200 0.192 0.000 0.800 74 S HN -0.172 8.157 8.310 0.067 0.021 0.484 75 R N 1.431 122.024 120.500 0.155 0.000 2.096 75 R HA -0.323 4.112 4.340 0.159 0.000 0.235 75 R C 2.060 178.452 176.300 0.153 0.000 1.127 75 R CA 3.779 59.962 56.100 0.139 0.000 0.968 75 R CB -0.240 30.099 30.300 0.064 0.000 0.861 75 R HN -0.824 7.421 8.270 0.107 0.090 0.440 76 D N -0.559 119.906 120.400 0.107 0.000 2.144 76 D HA -0.142 4.536 4.640 0.063 0.000 0.200 76 D C 2.227 178.577 176.300 0.085 0.000 0.978 76 D CA 3.157 57.205 54.000 0.079 0.000 0.833 76 D CB -0.555 40.273 40.800 0.045 0.000 0.961 76 D HN -0.596 7.823 8.370 0.092 0.005 0.470 77 C N -0.480 118.882 119.300 0.104 0.000 2.446 77 C HA -0.148 4.366 4.460 -0.066 -0.093 0.277 77 C C 1.908 176.801 174.990 -0.161 0.000 1.275 77 C CA 3.390 62.428 59.018 0.033 0.000 1.727 77 C CB -0.839 27.059 27.740 0.264 0.000 2.010 77 C HN -0.664 7.577 8.230 0.155 0.081 0.486 78 F N 2.203 122.024 119.950 -0.214 0.000 2.026 78 F HA -0.419 3.577 4.527 -0.886 0.000 0.296 78 F C 1.534 177.152 175.800 -0.304 0.000 1.133 78 F CA 4.748 62.495 58.000 -0.420 0.000 1.188 78 F CB -0.032 38.893 39.000 -0.125 0.000 0.968 78 F HN 0.399 8.855 8.300 0.261 0.000 0.476 79 G N -3.012 105.872 108.800 0.141 0.000 2.432 79 G HA2 -0.431 3.557 3.960 0.047 0.000 0.219 79 G HA3 -0.431 3.660 3.960 0.219 0.000 0.219 79 G C 0.782 175.713 174.900 0.051 0.000 1.135 79 G CA 2.223 47.387 45.100 0.107 0.000 0.767 79 G HN 0.063 8.555 8.290 0.338 0.000 0.550 80 C N 2.588 121.915 119.300 0.046 0.000 2.453 80 C HA -0.283 4.173 4.460 -0.006 0.000 0.277 80 C C 1.499 176.375 174.990 -0.190 0.000 1.262 80 C CA 2.418 61.425 59.018 -0.018 0.000 1.718 80 C CB -0.574 27.146 27.740 -0.033 0.000 2.031 80 C HN -0.040 8.092 8.230 0.031 0.116 0.480 81 L N -0.584 120.382 121.223 -0.428 0.000 2.093 81 L HA -0.414 3.765 4.340 -0.270 0.000 0.208 81 L C 2.115 178.660 176.870 -0.542 0.000 1.085 81 L CA 3.077 57.587 54.840 -0.551 0.000 0.755 81 L CB -0.533 40.918 42.059 -1.013 0.000 0.904 81 L HN 0.533 8.351 8.230 -0.484 0.121 0.435 82 R N -0.719 119.300 120.500 -0.801 0.000 2.075 82 R HA -0.412 3.726 4.340 -0.335 0.000 0.232 82 R C 1.989 178.240 176.300 -0.083 0.000 1.126 82 R CA 3.611 59.427 56.100 -0.473 0.000 0.963 82 R CB -0.053 29.868 30.300 -0.631 0.000 0.858 82 R HN 0.531 8.121 8.270 -0.946 0.113 0.435 83 E N -0.485 119.700 120.200 -0.025 0.000 2.150 83 E HA -0.273 4.287 4.350 0.051 -0.179 0.193 83 E C 1.899 178.591 176.600 0.154 0.000 0.985 83 E CA 2.727 59.169 56.400 0.069 0.000 0.814 83 E CB -0.247 29.508 29.700 0.092 0.000 0.752 83 E HN 0.169 8.367 8.360 -0.077 0.116 0.466 84 W N 1.073 122.415 121.300 0.069 0.000 2.335 84 W HA -0.353 4.554 4.660 0.411 0.000 0.311 84 W C 1.803 178.490 176.519 0.281 0.000 1.213 84 W CA 4.220 61.727 57.345 0.270 0.000 1.274 84 W CB 0.070 29.695 29.460 0.274 0.000 1.148 84 W HN -0.417 7.940 8.180 0.311 0.010 0.498 85 C N -1.826 117.771 119.300 0.495 0.000 2.413 85 C HA -0.642 4.052 4.460 0.390 0.000 0.277 85 C C 2.223 177.260 174.990 0.078 0.000 1.265 85 C CA 5.344 64.558 59.018 0.327 0.000 1.752 85 C CB -0.519 27.427 27.740 0.342 0.000 1.998 85 C HN -0.013 8.506 8.230 0.481 0.000 0.489 86 D N 0.692 121.120 120.400 0.046 0.000 2.144 86 D HA -0.198 4.438 4.640 -0.007 0.000 0.199 86 D C 1.409 177.629 176.300 -0.134 0.000 0.984 86 D CA 3.099 57.085 54.000 -0.024 0.000 0.834 86 D CB -0.557 40.239 40.800 -0.007 0.000 0.955 86 D HN -0.135 8.188 8.370 0.085 0.099 0.465 87 A N -3.083 119.592 122.820 -0.241 0.000 2.044 87 A HA -0.031 4.057 4.320 -0.387 0.000 0.213 87 A C 0.844 178.005 177.584 -0.706 0.000 1.169 87 A CA 1.735 53.468 52.037 -0.507 0.000 0.724 87 A CB 0.728 19.303 19.000 -0.709 0.000 0.840 87 A HN -0.437 7.499 8.150 -0.170 0.113 0.463 88 F N -4.207 115.399 119.950 -0.574 0.000 2.706 88 F HA 0.265 4.444 4.527 -0.580 0.000 0.313 88 F C -0.358 175.198 175.800 -0.406 0.000 1.096 88 F CA 0.168 57.716 58.000 -0.754 0.000 1.219 88 F CB 2.398 40.200 39.000 -1.996 0.000 1.051 88 F HN 0.169 8.035 8.300 -0.359 0.218 0.568 89 L N 0.000 121.180 121.223 -0.072 0.000 2.949 89 L HA 0.000 4.366 4.340 0.044 0.000 0.249 89 L CA 0.000 54.864 54.840 0.040 0.000 0.813 89 L CB 0.000 42.160 42.059 0.168 0.000 0.961 89 L HN 0.000 8.073 8.230 -0.099 0.098 0.502