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 2epa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPQI DSSRIRSHIC SHPGCGKTYF KSSHLKAHTR THTGEKPFSC DATA SEQUENCE SWKGCERRFA RSDELSRHRR TH 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 S N -0.697 115.003 115.700 0.001 0.000 2.611 2 S HA 0.322 4.793 4.470 0.001 0.000 0.268 2 S C -1.366 173.235 174.600 0.002 0.000 1.156 2 S CA 0.678 58.879 58.200 0.001 0.000 0.817 2 S CB 1.143 64.344 63.200 0.001 0.000 1.122 2 S HN 0.294 8.605 8.310 0.002 0.000 0.466 3 S N 1.347 117.048 115.700 0.003 0.000 2.732 3 S HA 0.189 4.662 4.470 0.004 0.000 0.293 3 S C -0.445 174.157 174.600 0.004 0.000 1.159 3 S CA -0.175 58.027 58.200 0.004 0.000 0.847 3 S CB 1.241 64.443 63.200 0.004 0.000 1.169 3 S HN -0.067 8.244 8.310 0.002 0.000 0.501 4 G N 1.031 109.834 108.800 0.005 0.000 2.716 4 G HA2 0.326 4.289 3.960 0.005 0.000 0.333 4 G HA3 0.326 4.289 3.960 0.006 0.000 0.333 4 G C -0.219 174.686 174.900 0.008 0.000 1.168 4 G CA 0.072 45.175 45.100 0.006 0.000 1.064 4 G HN 0.036 8.330 8.290 0.006 0.000 0.479 5 S N 3.060 118.765 115.700 0.008 0.000 2.593 5 S HA -0.004 4.473 4.470 0.012 0.000 0.236 5 S C 1.202 175.808 174.600 0.011 0.000 0.991 5 S CA -0.459 57.747 58.200 0.010 0.000 0.963 5 S CB 0.647 63.852 63.200 0.009 0.000 0.865 5 S HN 0.085 8.399 8.310 0.006 0.000 0.488 6 S N 2.286 117.992 115.700 0.009 0.000 2.389 6 S HA -0.232 4.242 4.470 0.007 0.000 0.229 6 S C 0.445 175.052 174.600 0.012 0.000 1.048 6 S CA 1.578 59.783 58.200 0.009 0.000 1.117 6 S CB 0.044 63.249 63.200 0.007 0.000 1.020 6 S HN -0.391 7.851 8.310 0.008 0.072 0.430 7 G N 0.747 109.555 108.800 0.013 0.000 2.681 7 G HA2 -0.126 3.844 3.960 0.018 0.000 0.220 7 G HA3 -0.126 3.846 3.960 0.020 0.000 0.220 7 G C -2.462 172.446 174.900 0.015 0.000 1.353 7 G CA -0.821 44.290 45.100 0.017 0.000 0.872 7 G HN -0.123 8.175 8.290 0.012 0.000 0.557 8 P HA 0.269 4.697 4.420 0.012 0.000 0.272 8 P C -0.917 176.389 177.300 0.011 0.000 1.223 8 P CA -0.305 62.804 63.100 0.014 0.000 0.784 8 P CB 1.251 32.961 31.700 0.018 0.000 0.923 9 Q N -1.042 118.762 119.800 0.008 0.000 2.204 9 Q HA 0.070 4.412 4.340 0.004 0.000 0.209 9 Q C -1.042 174.960 176.000 0.003 0.000 0.861 9 Q CA -0.353 55.452 55.803 0.005 0.000 0.971 9 Q CB -0.170 28.570 28.738 0.003 0.000 1.095 9 Q HN 0.043 8.317 8.270 0.008 0.000 0.486 10 I N 2.540 123.114 120.570 0.006 0.000 2.505 10 I HA -0.123 4.049 4.170 0.004 0.000 0.287 10 I C -0.284 175.834 176.117 0.002 0.000 1.104 10 I CA 0.035 61.338 61.300 0.005 0.000 1.387 10 I CB -1.351 36.654 38.000 0.009 0.000 1.404 10 I HN -0.498 7.632 8.210 0.009 0.085 0.528 11 D N 7.425 127.824 120.400 -0.001 0.000 2.609 11 D HA 0.166 4.800 4.640 -0.010 0.000 0.239 11 D C -1.152 175.144 176.300 -0.006 0.000 1.229 11 D CA -0.641 53.355 54.000 -0.008 0.000 0.808 11 D CB 2.399 43.192 40.800 -0.012 0.000 1.448 11 D HN -0.014 8.355 8.370 -0.001 0.000 0.433 12 S N 1.360 117.054 115.700 -0.010 0.000 2.561 12 S HA 0.187 4.654 4.470 -0.004 0.000 0.303 12 S C -1.000 173.593 174.600 -0.011 0.000 1.110 12 S CA -0.583 57.614 58.200 -0.005 0.000 1.034 12 S CB 1.912 65.115 63.200 0.005 0.000 1.010 12 S HN 0.078 8.377 8.310 -0.018 0.000 0.482 13 S N 4.450 120.144 115.700 -0.011 0.000 2.506 13 S HA -0.111 4.349 4.470 -0.017 0.000 0.291 13 S C -1.005 173.585 174.600 -0.017 0.000 1.230 13 S CA 0.591 58.782 58.200 -0.015 0.000 1.107 13 S CB 0.190 63.381 63.200 -0.014 0.000 0.942 13 S HN 0.212 8.517 8.310 -0.008 0.000 0.502 14 R N 5.105 125.593 120.500 -0.019 0.000 2.712 14 R HA 0.176 4.494 4.340 -0.037 0.000 0.272 14 R C -1.723 174.564 176.300 -0.021 0.000 1.032 14 R CA -0.839 55.248 56.100 -0.022 0.000 0.874 14 R CB 0.739 31.040 30.300 0.002 0.000 1.256 14 R HN -0.173 8.085 8.270 -0.020 0.000 0.468 15 I N 2.268 122.812 120.570 -0.045 0.000 2.556 15 I HA 0.039 4.205 4.170 -0.006 0.000 0.284 15 I C -0.864 175.315 176.117 0.104 0.000 1.114 15 I CA -0.204 61.085 61.300 -0.019 0.000 1.418 15 I CB 0.182 38.085 38.000 -0.161 0.000 1.394 15 I HN 0.294 8.452 8.210 -0.087 0.000 0.552 16 R N 2.689 123.261 120.500 0.119 0.000 2.549 16 R HA 0.221 4.809 4.340 0.238 -0.105 0.291 16 R C -1.661 174.725 176.300 0.145 0.000 1.164 16 R CA -0.555 55.632 56.100 0.144 0.000 0.973 16 R CB 1.537 31.847 30.300 0.017 0.000 1.210 16 R HN -0.087 8.234 8.270 0.084 0.000 0.422 17 S N 2.089 117.915 115.700 0.209 0.000 2.431 17 S HA 0.069 4.620 4.470 0.135 0.000 0.210 17 S C -0.111 174.608 174.600 0.198 0.000 1.013 17 S CA 0.587 58.901 58.200 0.190 0.000 0.920 17 S CB 1.197 64.534 63.200 0.228 0.000 0.882 17 S HN 0.452 8.834 8.310 0.255 0.081 0.567 18 H N 2.190 121.300 119.070 0.067 0.000 3.248 18 H HA -0.204 4.384 4.556 0.053 0.000 0.258 18 H C -0.841 174.543 175.328 0.093 0.000 0.923 18 H CA 0.360 56.453 56.048 0.075 0.000 1.416 18 H CB -0.251 29.562 29.762 0.085 0.000 1.523 18 H HN -0.568 7.978 8.280 0.442 0.000 0.528 19 I N 3.277 123.913 120.570 0.110 0.000 2.440 19 I HA -0.078 4.138 4.170 0.077 0.000 0.294 19 I C -0.406 175.773 176.117 0.103 0.000 0.995 19 I CA -1.064 60.285 61.300 0.081 0.000 1.306 19 I CB 0.730 38.751 38.000 0.036 0.000 1.407 19 I HN -0.221 8.011 8.210 0.036 0.000 0.501 20 C N 7.768 127.136 119.300 0.112 0.000 2.651 20 C HA -0.050 4.541 4.460 0.219 0.000 0.410 20 C C 1.204 176.266 174.990 0.121 0.000 1.372 20 C CA 1.099 60.218 59.018 0.170 0.000 1.707 20 C CB -0.918 26.958 27.740 0.226 0.000 2.501 20 C HN -0.065 8.210 8.230 0.076 0.000 0.598 21 S N 6.749 122.514 115.700 0.108 0.000 2.368 21 S HA -0.282 4.212 4.470 0.040 0.000 0.225 21 S C 0.100 174.733 174.600 0.055 0.000 1.030 21 S CA 1.910 60.147 58.200 0.061 0.000 0.999 21 S CB 0.196 63.425 63.200 0.048 0.000 0.844 21 S HN 0.319 8.708 8.310 0.132 0.000 0.459 22 H N 3.615 122.639 119.070 -0.076 0.000 3.125 22 H HA 0.009 4.489 4.556 -0.126 0.000 0.310 22 H C -1.808 173.497 175.328 -0.039 0.000 0.980 22 H CA -1.878 54.085 56.048 -0.141 0.000 1.422 22 H CB 0.638 30.130 29.762 -0.450 0.000 1.432 22 H HN -0.397 7.949 8.280 0.110 0.000 0.577 23 P HA -0.123 4.223 4.420 -0.124 0.000 0.272 23 P C 0.931 178.093 177.300 -0.229 0.000 1.230 23 P CA 0.070 63.018 63.100 -0.253 0.000 0.788 23 P CB 0.891 32.448 31.700 -0.238 0.000 0.949 24 G N 0.957 109.705 108.800 -0.086 0.000 3.078 24 G HA2 -0.422 3.531 3.960 -0.011 0.000 0.227 24 G HA3 -0.422 3.521 3.960 -0.029 0.000 0.227 24 G C 1.073 176.003 174.900 0.051 0.000 1.306 24 G CA 1.167 46.255 45.100 -0.021 0.000 0.841 24 G HN 0.446 8.695 8.290 -0.068 0.000 0.530 25 C N 3.993 123.365 119.300 0.120 0.000 2.318 25 C HA -0.366 4.247 4.460 0.255 0.000 0.272 25 C C 0.864 175.933 174.990 0.132 0.000 1.156 25 C CA 2.010 61.166 59.018 0.231 0.000 1.783 25 C CB -1.019 26.976 27.740 0.426 0.000 2.023 25 C HN 0.117 8.289 8.230 0.077 0.103 0.437 26 G N 0.522 109.375 108.800 0.088 0.000 2.333 26 G HA2 -0.368 3.607 3.960 0.024 0.000 0.296 26 G HA3 -0.368 3.608 3.960 0.026 0.000 0.296 26 G C -1.592 173.310 174.900 0.003 0.000 1.059 26 G CA 0.475 45.596 45.100 0.035 0.000 1.050 26 G HN 0.266 8.612 8.290 0.092 0.000 0.508 27 K N 0.246 120.640 120.400 -0.011 0.000 2.463 27 K HA 0.321 4.534 4.320 -0.179 0.000 0.255 27 K C -1.505 174.965 176.600 -0.217 0.000 0.942 27 K CA -1.280 54.915 56.287 -0.153 0.000 0.814 27 K CB 2.585 34.988 32.500 -0.161 0.000 1.122 27 K HN -0.158 8.119 8.250 0.045 0.000 0.425 28 T N 5.048 119.411 114.554 -0.318 0.000 2.912 28 T HA 0.639 5.119 4.350 -0.032 -0.149 0.288 28 T C -1.408 173.039 174.700 -0.422 0.000 1.030 28 T CA -1.118 60.864 62.100 -0.197 0.000 1.020 28 T CB 2.626 71.459 68.868 -0.058 0.000 1.056 28 T HN 0.224 8.262 8.240 -0.337 0.000 0.480 29 Y N -0.316 120.042 120.300 0.095 0.000 2.553 29 Y HA 0.075 4.717 4.550 0.154 0.000 0.347 29 Y C -1.383 174.592 175.900 0.125 0.000 1.019 29 Y CA -0.682 57.499 58.100 0.135 0.000 1.032 29 Y CB 3.699 42.262 38.460 0.172 0.000 1.284 29 Y HN 0.424 8.852 8.280 0.246 0.000 0.466 30 F N 2.252 122.278 119.950 0.128 0.000 2.118 30 F HA -0.205 4.423 4.527 0.040 -0.076 0.293 30 F C -0.456 175.277 175.800 -0.110 0.000 1.102 30 F CA 1.558 59.562 58.000 0.008 0.000 1.247 30 F CB 1.077 40.064 39.000 -0.021 0.000 1.017 30 F HN 0.307 8.867 8.300 0.433 0.000 0.475 31 K N 1.065 121.044 120.400 -0.702 0.000 2.315 31 K HA -0.147 3.447 4.320 -1.210 0.000 0.281 31 K C 1.061 177.244 176.600 -0.695 0.000 1.086 31 K CA -0.107 55.637 56.287 -0.905 0.000 1.042 31 K CB -0.935 30.976 32.500 -0.982 0.000 0.949 31 K HN -0.097 7.955 8.250 -0.330 0.000 0.450 32 S N 5.846 121.024 115.700 -0.871 0.000 2.428 32 S HA -0.381 2.208 4.470 -3.136 0.000 0.240 32 S C 1.529 175.693 174.600 -0.727 0.000 1.036 32 S CA 2.878 60.228 58.200 -1.416 0.000 1.009 32 S CB -0.392 62.398 63.200 -0.682 0.000 0.803 32 S HN 0.399 8.203 8.310 -0.845 0.000 0.486 33 S N -0.001 115.474 115.700 -0.375 0.000 2.362 33 S HA -0.163 4.245 4.470 -0.103 0.000 0.221 33 S C 1.855 176.426 174.600 -0.049 0.000 1.032 33 S CA 1.765 59.878 58.200 -0.146 0.000 0.973 33 S CB -0.632 62.513 63.200 -0.091 0.000 0.849 33 S HN -0.164 7.847 8.310 -0.416 0.050 0.465 34 H N 2.310 121.251 119.070 -0.214 0.000 2.278 34 H HA -0.431 3.989 4.556 -0.226 0.000 0.287 34 H C 2.352 177.530 175.328 -0.249 0.000 1.107 34 H CA 2.638 58.532 56.048 -0.257 0.000 1.192 34 H CB -0.025 29.557 29.762 -0.300 0.000 1.346 34 H HN -0.396 7.764 8.280 -0.071 0.077 0.478 35 L N -1.438 119.790 121.223 0.009 0.000 2.011 35 L HA -0.442 3.992 4.340 0.156 0.000 0.225 35 L C 1.102 178.043 176.870 0.119 0.000 1.084 35 L CA 3.731 58.652 54.840 0.135 0.000 0.791 35 L CB -0.402 41.834 42.059 0.295 0.000 0.898 35 L HN -0.454 7.788 8.230 0.020 0.000 0.440 36 K N -1.665 118.781 120.400 0.077 0.000 2.089 36 K HA -0.471 3.889 4.320 0.066 0.000 0.210 36 K C 2.031 178.629 176.600 -0.002 0.000 1.048 36 K CA 3.213 59.527 56.287 0.044 0.000 0.926 36 K CB -0.426 32.088 32.500 0.023 0.000 0.714 36 K HN -0.270 8.022 8.250 0.070 0.000 0.448 37 A N -3.027 119.768 122.820 -0.042 0.000 1.969 37 A HA -0.190 4.072 4.320 -0.096 0.000 0.218 37 A C 1.883 179.397 177.584 -0.117 0.000 1.169 37 A CA 2.481 54.458 52.037 -0.100 0.000 0.635 37 A CB -0.824 18.092 19.000 -0.141 0.000 0.810 37 A HN -0.262 7.765 8.150 -0.039 0.099 0.445 38 H N -0.130 118.831 119.070 -0.182 0.000 2.276 38 H HA -0.315 4.134 4.556 -0.178 0.000 0.301 38 H C 2.271 177.586 175.328 -0.022 0.000 1.073 38 H CA 3.243 59.211 56.048 -0.133 0.000 1.311 38 H CB 0.090 29.794 29.762 -0.096 0.000 1.379 38 H HN 0.023 8.162 8.280 -0.010 0.135 0.494 39 T N 2.017 116.550 114.554 -0.035 0.000 2.795 39 T HA -0.525 3.879 4.350 0.090 0.000 0.266 39 T C 1.551 176.177 174.700 -0.123 0.000 1.056 39 T CA 5.097 67.185 62.100 -0.019 0.000 1.141 39 T CB -0.242 68.662 68.868 0.061 0.000 0.840 39 T HN 0.029 8.375 8.240 0.176 0.000 0.493 40 R N -0.973 119.429 120.500 -0.164 0.000 2.096 40 R HA -0.273 3.989 4.340 -0.131 0.000 0.240 40 R C 2.295 178.453 176.300 -0.236 0.000 1.139 40 R CA 2.895 58.885 56.100 -0.183 0.000 0.952 40 R CB -0.532 29.640 30.300 -0.213 0.000 0.854 40 R HN -0.563 7.478 8.270 -0.143 0.143 0.436 41 T N -3.387 110.961 114.554 -0.343 0.000 2.849 41 T HA -0.259 3.920 4.350 -0.285 0.000 0.270 41 T C 0.750 175.251 174.700 -0.332 0.000 1.066 41 T CA 2.797 64.686 62.100 -0.351 0.000 1.130 41 T CB -0.043 68.590 68.868 -0.393 0.000 0.864 41 T HN 0.021 7.931 8.240 -0.388 0.097 0.481 42 H N -0.529 118.374 119.070 -0.277 0.000 2.343 42 H HA -0.052 4.365 4.556 -0.231 0.000 0.303 42 H C 0.893 176.106 175.328 -0.191 0.000 1.068 42 H CA 1.974 57.869 56.048 -0.255 0.000 1.359 42 H CB 0.945 30.516 29.762 -0.318 0.000 1.402 42 H HN -0.344 7.593 8.280 -0.317 0.152 0.515 43 T N -1.665 112.866 114.554 -0.038 0.000 2.749 43 T HA -0.072 4.251 4.350 -0.044 0.000 0.295 43 T C 0.046 174.707 174.700 -0.066 0.000 0.936 43 T CA 0.257 62.326 62.100 -0.051 0.000 1.060 43 T CB -0.027 68.812 68.868 -0.048 0.000 0.904 43 T HN -0.442 7.772 8.240 -0.043 0.000 0.500 44 G N 5.635 114.404 108.800 -0.052 0.000 2.592 44 G HA2 -0.315 3.620 3.960 -0.041 0.000 0.684 44 G HA3 -0.315 3.608 3.960 -0.061 0.000 0.684 44 G C -1.720 173.152 174.900 -0.046 0.000 1.291 44 G CA -0.547 44.523 45.100 -0.050 0.000 0.891 44 G HN -0.366 7.898 8.290 -0.042 0.000 0.544 45 E N 0.896 121.073 120.200 -0.039 0.000 2.030 45 E HA -0.034 4.302 4.350 -0.024 0.000 0.189 45 E C -0.132 176.454 176.600 -0.024 0.000 0.974 45 E CA 1.286 57.669 56.400 -0.029 0.000 0.807 45 E CB 0.455 30.139 29.700 -0.026 0.000 0.771 45 E HN 0.159 8.495 8.360 -0.039 0.000 0.451 46 K N -1.994 118.390 120.400 -0.026 0.000 2.507 46 K HA 0.306 4.639 4.320 0.023 0.000 0.252 46 K C -2.165 174.408 176.600 -0.044 0.000 0.943 46 K CA -2.929 53.359 56.287 0.002 0.000 0.808 46 K CB 1.178 33.696 32.500 0.030 0.000 1.142 46 K HN -0.379 7.850 8.250 -0.035 0.000 0.426 47 P HA -0.028 4.234 4.420 -0.264 0.000 0.217 47 P C -0.665 176.403 177.300 -0.387 0.000 1.151 47 P CA 0.926 63.817 63.100 -0.348 0.000 0.828 47 P CB 0.562 31.892 31.700 -0.617 0.000 0.788 48 F N -1.091 118.873 119.950 0.023 0.000 2.379 48 F HA 0.148 4.701 4.527 0.042 0.000 0.332 48 F C -1.178 174.678 175.800 0.093 0.000 1.096 48 F CA -0.482 57.555 58.000 0.060 0.000 1.105 48 F CB 1.055 40.104 39.000 0.082 0.000 1.189 48 F HN -0.736 7.622 8.300 0.097 0.000 0.515 49 S N 0.384 116.250 115.700 0.276 0.000 2.649 49 S HA 0.156 4.753 4.470 0.211 0.000 0.274 49 S C -0.931 173.808 174.600 0.233 0.000 1.176 49 S CA -1.058 57.265 58.200 0.204 0.000 0.988 49 S CB 2.142 65.400 63.200 0.097 0.000 1.071 49 S HN -0.312 8.165 8.310 0.278 0.000 0.478 50 C N 5.063 124.535 119.300 0.288 0.000 2.359 50 C HA -0.268 4.375 4.460 0.305 0.000 0.277 50 C C 0.119 175.267 174.990 0.262 0.000 1.192 50 C CA 2.968 62.174 59.018 0.315 0.000 1.759 50 C CB -0.622 27.370 27.740 0.421 0.000 2.038 50 C HN 0.356 8.765 8.230 0.298 0.000 0.448 51 S N -2.593 113.239 115.700 0.221 0.000 3.706 51 S HA -0.266 4.283 4.470 0.130 0.000 0.363 51 S C -0.736 174.002 174.600 0.230 0.000 0.999 51 S CA 0.579 58.882 58.200 0.173 0.000 1.143 51 S CB -0.905 62.369 63.200 0.123 0.000 0.902 51 S HN 0.030 8.459 8.310 0.200 0.000 0.476 52 W N 0.517 121.824 121.300 0.012 0.000 2.166 52 W HA 0.033 4.652 4.660 -0.069 0.000 0.364 52 W C 1.246 177.747 176.519 -0.030 0.000 1.344 52 W CA -0.683 56.626 57.345 -0.059 0.000 1.471 52 W CB 0.789 30.126 29.460 -0.205 0.000 1.220 52 W HN -0.471 7.933 8.180 0.372 0.000 0.666 53 K N 3.081 122.919 120.400 -0.937 0.000 2.023 53 K HA -0.394 3.619 4.320 -0.511 0.000 0.227 53 K C 0.254 176.743 176.600 -0.184 0.000 1.054 53 K CA 2.480 58.408 56.287 -0.598 0.000 0.977 53 K CB -0.254 31.829 32.500 -0.694 0.000 0.733 53 K HN 0.438 7.235 8.250 -2.420 0.000 0.451 54 G N -4.486 104.301 108.800 -0.022 0.000 4.864 54 G HA2 0.255 4.236 3.960 0.035 0.000 0.280 54 G HA3 0.255 4.251 3.960 0.060 0.000 0.280 54 G C -1.182 173.825 174.900 0.180 0.000 1.239 54 G CA -0.840 44.302 45.100 0.070 0.000 0.951 54 G HN -0.158 8.146 8.290 0.025 0.000 0.583 55 C N 0.639 120.092 119.300 0.256 0.000 2.664 55 C HA 0.201 4.856 4.460 0.325 0.000 0.285 55 C C -1.003 174.106 174.990 0.198 0.000 1.386 55 C CA -0.217 58.997 59.018 0.325 0.000 1.753 55 C CB 0.449 28.498 27.740 0.516 0.000 2.115 55 C HN -0.512 7.858 8.230 0.234 0.000 0.577 56 E N -1.357 118.942 120.200 0.165 0.000 2.416 56 E HA -0.324 4.070 4.350 0.074 0.000 0.249 56 E C -2.020 174.592 176.600 0.021 0.000 1.124 56 E CA 0.702 57.150 56.400 0.079 0.000 0.732 56 E CB -1.098 28.631 29.700 0.048 0.000 1.286 56 E HN 0.384 8.867 8.360 0.205 0.000 0.394 57 R N -1.650 118.865 120.500 0.024 0.000 2.360 57 R HA 0.280 4.469 4.340 -0.252 0.000 0.318 57 R C -0.740 175.330 176.300 -0.383 0.000 0.950 57 R CA -1.366 54.608 56.100 -0.210 0.000 0.837 57 R CB 1.015 31.199 30.300 -0.193 0.000 1.165 57 R HN -0.023 8.330 8.270 0.139 0.000 0.458 58 R N 2.921 123.105 120.500 -0.526 0.000 2.700 58 R HA 0.018 4.310 4.340 -0.080 0.000 0.253 58 R C -0.938 174.821 176.300 -0.902 0.000 1.091 58 R CA 0.030 55.893 56.100 -0.394 0.000 1.104 58 R CB 1.821 32.033 30.300 -0.146 0.000 1.202 58 R HN 0.473 8.472 8.270 -0.452 0.000 0.532 59 F N -3.143 116.820 119.950 0.021 0.000 2.668 59 F HA 0.197 4.718 4.527 -0.009 0.000 0.309 59 F C -1.573 174.292 175.800 0.107 0.000 1.117 59 F CA -0.577 57.434 58.000 0.019 0.000 0.951 59 F CB 3.550 42.528 39.000 -0.037 0.000 1.323 59 F HN -0.272 8.156 8.300 0.213 0.000 0.451 60 A N -0.483 122.492 122.820 0.258 0.000 1.924 60 A HA -0.039 4.427 4.320 0.244 0.000 0.211 60 A C -0.194 177.539 177.584 0.249 0.000 1.198 60 A CA 1.216 53.387 52.037 0.223 0.000 0.657 60 A CB 0.530 19.601 19.000 0.118 0.000 0.852 60 A HN 0.266 8.556 8.150 0.233 0.000 0.454 61 R N -1.398 119.173 120.500 0.119 0.000 2.457 61 R HA 0.066 4.420 4.340 0.023 0.000 0.284 61 R C 1.185 177.310 176.300 -0.293 0.000 1.024 61 R CA -1.163 54.922 56.100 -0.024 0.000 1.025 61 R CB 1.224 31.511 30.300 -0.022 0.000 1.063 61 R HN -0.236 8.115 8.270 0.135 0.000 0.493 62 S N 3.817 119.213 115.700 -0.506 0.000 2.335 62 S HA -0.338 3.314 4.470 -1.362 0.000 0.216 62 S C 1.430 175.767 174.600 -0.438 0.000 1.032 62 S CA 4.123 61.849 58.200 -0.791 0.000 1.000 62 S CB -0.410 62.425 63.200 -0.608 0.000 0.928 62 S HN 0.486 8.608 8.310 -0.312 0.000 0.434 63 D N 0.800 121.038 120.400 -0.271 0.000 2.200 63 D HA -0.274 4.255 4.640 -0.185 0.000 0.192 63 D C 2.267 178.429 176.300 -0.229 0.000 1.008 63 D CA 3.817 57.698 54.000 -0.198 0.000 0.872 63 D CB -0.327 40.397 40.800 -0.126 0.000 0.923 63 D HN 0.234 8.467 8.370 -0.229 0.000 0.447 64 E N -1.823 118.233 120.200 -0.240 0.000 2.070 64 E HA -0.277 3.946 4.350 -0.211 0.000 0.197 64 E C 2.403 178.654 176.600 -0.582 0.000 1.004 64 E CA 2.736 58.960 56.400 -0.294 0.000 0.805 64 E CB -0.483 29.122 29.700 -0.159 0.000 0.744 64 E HN 0.228 8.455 8.360 -0.207 0.009 0.451 65 L N -0.145 120.696 121.223 -0.636 0.000 1.961 65 L HA -0.312 3.264 4.340 -1.273 0.000 0.210 65 L C 1.542 178.197 176.870 -0.359 0.000 1.072 65 L CA 3.173 57.608 54.840 -0.676 0.000 0.749 65 L CB -0.408 41.430 42.059 -0.369 0.000 0.889 65 L HN -0.046 7.796 8.230 -0.491 0.092 0.432 66 S N -1.731 113.809 115.700 -0.266 0.000 2.380 66 S HA -0.450 3.934 4.470 -0.143 0.000 0.229 66 S C 1.709 176.208 174.600 -0.168 0.000 1.043 66 S CA 3.328 61.421 58.200 -0.177 0.000 1.038 66 S CB -0.101 63.007 63.200 -0.153 0.000 0.872 66 S HN -0.576 7.556 8.310 -0.296 0.000 0.456 67 R N -2.736 117.652 120.500 -0.185 0.000 2.189 67 R HA -0.220 4.043 4.340 -0.129 0.000 0.223 67 R C 1.269 177.478 176.300 -0.151 0.000 1.092 67 R CA 2.414 58.423 56.100 -0.151 0.000 0.989 67 R CB 0.280 30.500 30.300 -0.134 0.000 0.876 67 R HN -0.172 7.962 8.270 -0.217 0.006 0.457 68 H N -1.686 117.195 119.070 -0.315 0.000 2.497 68 H HA 0.038 4.464 4.556 -0.217 0.000 0.282 68 H C 1.627 176.832 175.328 -0.205 0.000 1.003 68 H CA 2.451 58.326 56.048 -0.288 0.000 1.307 68 H CB 0.789 30.262 29.762 -0.482 0.000 1.437 68 H HN -0.146 7.823 8.280 -0.225 0.177 0.544 69 R N -1.564 118.826 120.500 -0.183 0.000 2.325 69 R HA 0.011 4.301 4.340 -0.084 0.000 0.214 69 R C 0.218 176.405 176.300 -0.189 0.000 0.961 69 R CA -0.103 55.911 56.100 -0.143 0.000 1.086 69 R CB -0.627 29.627 30.300 -0.076 0.000 1.037 69 R HN 0.241 8.235 8.270 -0.132 0.197 0.493 70 R N -2.884 117.486 120.500 -0.216 0.000 2.128 70 R HA -0.013 4.243 4.340 -0.139 0.000 0.211 70 R C 1.373 177.564 176.300 -0.182 0.000 1.067 70 R CA 1.901 57.900 56.100 -0.168 0.000 1.010 70 R CB -0.417 29.800 30.300 -0.139 0.000 0.922 70 R HN -0.381 7.622 8.270 -0.251 0.117 0.457 71 T N -0.881 113.517 114.554 -0.260 0.000 2.951 71 T HA -0.201 4.048 4.350 -0.168 0.000 0.268 71 T C 0.655 175.207 174.700 -0.247 0.000 1.073 71 T CA 1.247 63.198 62.100 -0.248 0.000 1.134 71 T CB 0.305 68.998 68.868 -0.291 0.000 0.884 71 T HN -0.198 7.847 8.240 -0.326 0.000 0.479 72 H N 0.000 118.883 119.070 -0.312 0.000 2.539 72 H HA 0.000 4.395 4.556 -0.268 0.000 0.296 72 H CA 0.000 55.843 56.048 -0.342 0.000 1.023 72 H CB 0.000 29.396 29.762 -0.609 0.000 1.292 72 H HN 0.000 8.011 8.280 -0.408 0.024 0.496