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 2ysl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS GQFVNKLQEE VICPICLDIL QKPVTIDCGH NFCLKCITQI DATA SEQUENCE GETSCGFFKC PLCKTSVRKN AIR 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 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 0.427 116.127 115.700 -0.000 0.000 2.578 2 S HA 0.758 5.228 4.470 -0.000 0.000 0.285 2 S C -1.025 173.575 174.600 -0.000 0.000 1.126 2 S CA -0.329 57.870 58.200 -0.000 0.000 0.878 2 S CB 1.341 64.541 63.200 -0.000 0.000 1.091 2 S HN 1.091 9.400 8.310 -0.000 0.000 0.450 3 S N 1.774 117.474 115.700 -0.000 0.000 2.643 3 S HA 0.808 5.278 4.470 0.000 0.000 0.266 3 S C -1.379 173.221 174.600 0.000 0.000 1.130 3 S CA -0.534 57.666 58.200 0.000 0.000 0.817 3 S CB 0.907 64.107 63.200 -0.000 0.000 1.107 3 S HN 0.587 8.897 8.310 -0.000 0.000 0.471 4 G N -0.100 108.700 108.800 0.000 0.000 2.404 4 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 4 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 4 G C -2.357 172.543 174.900 0.000 0.000 1.577 4 G CA -0.667 44.434 45.100 0.000 0.000 0.847 4 G HN 0.498 8.788 8.290 0.000 0.000 0.598 5 S N -0.301 115.399 115.700 0.001 0.000 2.596 5 S HA 0.804 5.274 4.470 0.001 0.000 0.270 5 S C -1.077 173.524 174.600 0.001 0.000 1.155 5 S CA -0.429 57.772 58.200 0.001 0.000 0.827 5 S CB 2.364 65.564 63.200 0.001 0.000 1.130 5 S HN 0.539 8.849 8.310 0.001 0.000 0.467 6 S N -0.342 115.358 115.700 0.001 0.000 2.579 6 S HA 0.635 5.106 4.470 0.001 0.000 0.290 6 S C -2.046 172.555 174.600 0.002 0.000 1.123 6 S CA -0.117 58.084 58.200 0.001 0.000 0.894 6 S CB 0.887 64.088 63.200 0.001 0.000 1.095 6 S HN 0.458 8.769 8.310 0.001 0.000 0.450 7 G N 3.254 112.055 108.800 0.002 0.000 2.691 7 G HA2 0.577 4.539 3.960 0.003 0.000 0.298 7 G HA3 0.577 4.539 3.960 0.003 0.000 0.298 7 G C -2.266 172.636 174.900 0.003 0.000 1.471 7 G CA -0.496 44.605 45.100 0.003 0.000 0.912 7 G HN 0.329 8.620 8.290 0.002 0.000 0.553 8 M N 0.392 119.994 119.600 0.004 0.000 2.421 8 M HA 0.711 5.194 4.480 0.005 0.000 0.287 8 M C -0.523 175.781 176.300 0.006 0.000 1.183 8 M CA -0.558 54.744 55.300 0.005 0.000 0.916 8 M CB 2.965 35.567 32.600 0.004 0.000 1.701 8 M HN 0.749 9.042 8.290 0.004 0.000 0.470 9 A N 1.531 124.356 122.820 0.007 0.000 2.564 9 A HA 0.878 5.204 4.320 0.009 0.000 0.288 9 A C -1.445 176.146 177.584 0.012 0.000 1.164 9 A CA -0.370 51.673 52.037 0.010 0.000 0.712 9 A CB 2.062 21.068 19.000 0.010 0.000 1.303 9 A HN 0.793 8.947 8.150 0.007 0.000 0.418 10 S N -0.863 114.846 115.700 0.015 0.000 3.056 10 S HA 0.303 4.783 4.470 0.017 0.000 0.255 10 S C 0.838 175.454 174.600 0.027 0.000 1.079 10 S CA 1.097 59.308 58.200 0.019 0.000 0.810 10 S CB 1.245 64.455 63.200 0.018 0.000 0.810 10 S HN 1.168 9.487 8.310 0.015 0.000 0.477 11 G N 2.324 111.140 108.800 0.027 0.000 2.877 11 G HA2 -0.272 3.705 3.960 0.027 0.000 0.279 11 G HA3 -0.272 3.711 3.960 0.038 0.000 0.279 11 G C -1.718 173.211 174.900 0.049 0.000 1.431 11 G CA -0.375 44.746 45.100 0.035 0.000 0.883 11 G HN -0.374 7.929 8.290 0.022 0.000 0.547 12 Q N -1.192 118.642 119.800 0.056 0.000 2.372 12 Q HA 0.250 4.645 4.340 0.092 0.000 0.273 12 Q C -1.397 174.672 176.000 0.114 0.000 1.078 12 Q CA -0.770 55.078 55.803 0.075 0.000 0.806 12 Q CB 2.013 30.773 28.738 0.037 0.000 1.332 12 Q HN 0.021 8.319 8.270 0.046 0.000 0.435 13 F N 3.958 123.908 119.950 0.001 0.000 2.379 13 F HA 0.169 4.697 4.527 0.001 0.000 0.332 13 F C -0.886 174.914 175.800 0.001 0.000 1.096 13 F CA -0.642 57.359 58.000 0.001 0.000 1.105 13 F CB 0.984 39.984 39.000 0.001 0.000 1.189 13 F HN 0.098 8.551 8.300 0.255 0.000 0.515 14 V N 3.740 122.997 119.914 -1.095 0.000 2.513 14 V HA 0.228 4.010 4.120 -0.564 0.000 0.299 14 V C -1.365 173.959 176.094 -1.283 0.000 1.035 14 V CA -1.786 59.989 62.300 -0.875 0.000 0.889 14 V CB 1.803 33.373 31.823 -0.420 0.000 0.988 14 V HN 0.014 7.608 8.190 -0.994 0.000 0.440 15 N N 5.079 123.393 118.700 -0.644 0.000 2.699 15 N HA 0.079 4.623 4.740 -0.326 0.000 0.232 15 N C -0.979 174.439 175.510 -0.153 0.000 1.027 15 N CA -0.368 52.494 53.050 -0.313 0.000 0.920 15 N CB -0.756 37.694 38.487 -0.061 0.000 1.148 15 N HN 0.358 8.483 8.380 -0.426 0.000 0.509 16 K N 2.096 122.422 120.400 -0.124 0.000 2.482 16 K HA 0.262 4.551 4.320 -0.052 0.000 0.257 16 K C -1.396 175.190 176.600 -0.022 0.000 0.969 16 K CA -0.931 55.317 56.287 -0.066 0.000 0.842 16 K CB 1.690 34.142 32.500 -0.079 0.000 1.359 16 K HN 0.070 8.234 8.250 -0.143 0.000 0.441 17 L N 2.040 123.256 121.223 -0.012 0.000 2.260 17 L HA 0.165 4.513 4.340 0.013 0.000 0.289 17 L C -0.536 176.335 176.870 0.001 0.000 1.057 17 L CA -0.258 54.583 54.840 0.002 0.000 0.811 17 L CB 0.499 42.559 42.059 0.003 0.000 1.184 17 L HN 0.257 8.477 8.230 -0.017 0.000 0.429 18 Q N 5.515 125.320 119.800 0.008 0.000 2.421 18 Q HA 0.187 4.528 4.340 0.002 0.000 0.242 18 Q C -0.515 175.490 176.000 0.008 0.000 1.024 18 Q CA 0.043 55.850 55.803 0.007 0.000 0.891 18 Q CB 0.343 29.089 28.738 0.014 0.000 1.222 18 Q HN 0.485 8.765 8.270 0.016 0.000 0.483 19 E N 4.066 124.269 120.200 0.004 0.000 2.336 19 E HA -0.010 4.344 4.350 0.006 0.000 0.214 19 E C -0.747 175.855 176.600 0.004 0.000 1.144 19 E CA 0.000 56.403 56.400 0.004 0.000 1.294 19 E CB 0.147 29.848 29.700 0.002 0.000 1.263 19 E HN 0.541 8.902 8.360 0.002 0.000 0.439 20 E N 0.903 121.107 120.200 0.006 0.000 2.115 20 E HA 0.100 4.452 4.350 0.004 0.000 0.282 20 E C -0.303 176.301 176.600 0.007 0.000 0.987 20 E CA -1.004 55.399 56.400 0.006 0.000 0.797 20 E CB 0.889 30.593 29.700 0.007 0.000 1.086 20 E HN -0.290 7.970 8.360 0.007 0.104 0.397 21 V N 4.775 124.691 119.914 0.004 0.000 2.872 21 V HA -0.304 3.815 4.120 -0.001 0.000 0.302 21 V C -0.378 175.720 176.094 0.006 0.000 1.166 21 V CA 1.187 63.488 62.300 0.001 0.000 1.298 21 V CB 0.172 31.992 31.823 -0.005 0.000 0.894 21 V HN 0.545 8.736 8.190 0.002 0.000 0.509 22 I N 2.141 122.714 120.570 0.006 0.000 2.740 22 I HA 0.097 4.469 4.170 0.019 -0.191 0.303 22 I C -0.935 175.193 176.117 0.019 0.000 1.044 22 I CA -1.987 59.322 61.300 0.015 0.000 1.064 22 I CB 3.206 41.216 38.000 0.016 0.000 1.249 22 I HN 0.039 8.249 8.210 0.000 0.000 0.433 23 C N 6.208 125.532 119.300 0.040 0.000 2.566 23 C HA 0.264 4.768 4.460 0.072 0.000 0.393 23 C C -0.830 174.207 174.990 0.078 0.000 1.309 23 C CA -2.908 56.155 59.018 0.075 0.000 1.801 23 C CB 0.237 28.037 27.740 0.100 0.000 2.493 23 C HN 0.052 8.305 8.230 0.039 0.000 0.575 24 P HA 0.026 4.471 4.420 0.043 0.000 0.239 24 P C -1.280 176.085 177.300 0.109 0.000 1.184 24 P CA 1.746 64.892 63.100 0.078 0.000 0.760 24 P CB -0.390 31.340 31.700 0.050 0.000 0.884 25 I N -2.439 118.210 120.570 0.131 0.000 3.132 25 I HA -0.014 4.195 4.170 0.065 0.000 0.255 25 I C 0.967 177.110 176.117 0.044 0.000 1.118 25 I CA 1.565 62.914 61.300 0.082 0.000 1.463 25 I CB 1.064 39.104 38.000 0.067 0.000 1.356 25 I HN -0.276 7.907 8.210 0.153 0.119 0.463 26 C N -3.870 115.457 119.300 0.046 0.000 2.674 26 C HA 0.253 4.724 4.460 0.018 0.000 0.276 26 C C 0.338 175.345 174.990 0.028 0.000 1.300 26 C CA -0.861 58.174 59.018 0.028 0.000 1.732 26 C CB 1.828 29.582 27.740 0.023 0.000 2.076 26 C HN -0.242 8.029 8.230 0.068 0.000 0.548 27 L N -1.438 119.807 121.223 0.037 0.000 3.598 27 L HA -0.375 4.113 4.340 0.032 -0.130 0.422 27 L C -2.076 174.810 176.870 0.027 0.000 1.262 27 L CA 0.617 55.474 54.840 0.030 0.000 0.889 27 L CB -3.031 39.042 42.059 0.023 0.000 1.857 27 L HN 0.091 8.255 8.230 0.050 0.096 0.858 28 D N -2.072 118.346 120.400 0.030 0.000 2.619 28 D HA 0.257 4.911 4.640 0.024 0.000 0.241 28 D C -0.091 176.225 176.300 0.027 0.000 1.087 28 D CA -1.712 52.303 54.000 0.026 0.000 0.851 28 D CB 2.230 43.044 40.800 0.024 0.000 1.474 28 D HN -0.680 7.712 8.370 0.037 0.000 0.478 29 I N 2.152 122.736 120.570 0.023 0.000 3.247 29 I HA -0.421 3.761 4.170 0.019 0.000 0.309 29 I C 0.186 176.316 176.117 0.023 0.000 1.246 29 I CA 1.023 62.335 61.300 0.021 0.000 1.384 29 I CB -0.928 37.083 38.000 0.018 0.000 1.401 29 I HN 0.537 8.761 8.210 0.022 0.000 0.520 30 L N 8.946 130.183 121.223 0.024 0.000 2.704 30 L HA -0.273 4.089 4.340 0.037 0.000 0.279 30 L C -0.510 176.374 176.870 0.024 0.000 1.147 30 L CA 0.956 55.813 54.840 0.028 0.000 0.994 30 L CB -1.012 41.062 42.059 0.025 0.000 1.332 30 L HN 0.139 8.382 8.230 0.021 0.000 0.471 31 Q N 3.562 123.377 119.800 0.025 0.000 2.187 31 Q HA -0.138 4.212 4.340 0.017 0.000 0.199 31 Q C 0.308 176.322 176.000 0.023 0.000 0.957 31 Q CA 1.198 57.014 55.803 0.021 0.000 0.857 31 Q CB 0.730 29.479 28.738 0.019 0.000 0.929 31 Q HN -0.092 8.195 8.270 0.028 0.000 0.453 32 K N -0.722 119.696 120.400 0.031 0.000 2.687 32 K HA 0.473 4.810 4.320 0.029 0.000 0.197 32 K C -2.543 174.085 176.600 0.048 0.000 1.049 32 K CA -3.651 52.657 56.287 0.035 0.000 1.030 32 K CB 0.340 32.861 32.500 0.035 0.000 1.261 32 K HN -0.289 7.982 8.250 0.035 0.000 0.565 33 P HA 0.035 4.634 4.420 0.047 -0.151 0.270 33 P C -1.174 176.156 177.300 0.049 0.000 1.242 33 P CA -0.705 62.417 63.100 0.037 0.000 0.768 33 P CB 0.411 32.119 31.700 0.013 0.000 0.820 34 V N 7.302 127.265 119.914 0.082 0.000 2.311 34 V HA 0.162 4.329 4.120 0.078 0.000 0.275 34 V C -0.619 175.534 176.094 0.098 0.000 1.022 34 V CA -1.171 61.191 62.300 0.104 0.000 0.830 34 V CB 0.239 32.156 31.823 0.158 0.000 1.012 34 V HN 0.433 8.686 8.190 0.105 0.000 0.452 35 T N 9.855 124.441 114.554 0.054 0.000 2.863 35 T HA 0.162 4.840 4.350 0.004 -0.325 0.299 35 T C 0.585 175.317 174.700 0.052 0.000 0.973 35 T CA 0.524 62.641 62.100 0.028 0.000 0.994 35 T CB -0.189 68.678 68.868 -0.001 0.000 0.961 35 T HN 0.316 8.583 8.240 0.046 0.000 0.552 36 I N 2.972 123.597 120.570 0.091 0.000 3.473 36 I HA -0.080 4.143 4.170 0.089 0.000 0.251 36 I C 0.854 176.981 176.117 0.017 0.000 1.240 36 I CA -0.985 60.365 61.300 0.084 0.000 1.030 36 I CB 0.061 38.135 38.000 0.123 0.000 1.541 36 I HN -0.516 7.767 8.210 0.122 0.000 0.805 37 D N 0.757 121.154 120.400 -0.005 0.000 2.133 37 D HA -0.299 4.326 4.640 -0.025 0.000 0.195 37 D C 0.296 176.562 176.300 -0.057 0.000 0.997 37 D CA 3.002 56.982 54.000 -0.032 0.000 0.840 37 D CB -0.484 40.289 40.800 -0.045 0.000 0.947 37 D HN 0.578 8.948 8.370 -0.000 0.000 0.452 38 C N -5.257 114.004 119.300 -0.066 0.000 2.422 38 C HA 0.012 4.402 4.460 -0.117 0.000 0.279 38 C C 0.925 175.798 174.990 -0.197 0.000 1.305 38 C CA 0.246 59.191 59.018 -0.120 0.000 1.757 38 C CB -0.308 27.378 27.740 -0.089 0.000 1.962 38 C HN -0.067 8.127 8.230 -0.046 0.009 0.499 39 G N 1.448 110.167 108.800 -0.135 0.000 2.493 39 G HA2 -0.286 3.658 3.960 -0.085 0.000 0.206 39 G HA3 -0.286 3.560 3.960 -0.190 0.000 0.206 39 G C -1.158 173.666 174.900 -0.126 0.000 1.109 39 G CA -0.156 44.859 45.100 -0.142 0.000 0.689 39 G HN -0.266 7.837 8.290 -0.067 0.147 0.516 40 H N 2.746 121.742 119.070 -0.124 0.000 3.144 40 H HA -0.315 4.086 4.556 -0.258 0.000 0.336 40 H C -0.976 174.083 175.328 -0.448 0.000 1.065 40 H CA 0.498 56.362 56.048 -0.307 0.000 1.338 40 H CB 0.303 29.840 29.762 -0.376 0.000 1.251 40 H HN -0.534 7.401 8.280 -0.471 0.062 0.602 41 N N 1.270 119.723 118.700 -0.412 0.000 2.372 41 N HA 0.329 5.157 4.740 -0.194 -0.204 0.291 41 N C -1.383 173.805 175.510 -0.537 0.000 1.024 41 N CA -0.365 52.484 53.050 -0.335 0.000 0.873 41 N CB 2.790 41.193 38.487 -0.140 0.000 1.206 41 N HN 0.164 8.330 8.380 -0.357 0.000 0.486 42 F N 0.599 120.606 119.950 0.096 0.000 2.631 42 F HA 0.300 4.862 4.527 0.059 0.000 0.328 42 F C -0.926 174.906 175.800 0.053 0.000 1.067 42 F CA -1.776 56.270 58.000 0.078 0.000 0.969 42 F CB 4.422 43.490 39.000 0.113 0.000 1.332 42 F HN -0.349 7.996 8.300 0.075 0.000 0.490 43 C N -0.538 118.915 119.300 0.255 0.000 2.350 43 C HA 0.591 5.270 4.460 0.111 -0.153 0.348 43 C C 1.014 176.060 174.990 0.093 0.000 1.260 43 C CA -2.444 56.652 59.018 0.130 0.000 1.966 43 C CB 1.696 29.489 27.740 0.089 0.000 2.380 43 C HN 0.297 8.711 8.230 0.306 0.000 0.535 44 L N 3.923 125.185 121.223 0.064 0.000 2.021 44 L HA -0.384 3.978 4.340 0.036 0.000 0.215 44 L C 1.035 177.904 176.870 -0.001 0.000 1.074 44 L CA 4.335 59.194 54.840 0.032 0.000 0.760 44 L CB -0.058 42.017 42.059 0.026 0.000 0.889 44 L HN 0.251 8.519 8.230 0.065 0.000 0.433 45 K N -3.149 117.253 120.400 0.004 0.000 2.218 45 K HA -0.312 3.996 4.320 -0.020 0.000 0.205 45 K C 1.438 178.017 176.600 -0.035 0.000 1.046 45 K CA 2.502 58.781 56.287 -0.013 0.000 0.933 45 K CB -0.970 31.529 32.500 -0.001 0.000 0.728 45 K HN -0.121 8.138 8.250 0.018 0.002 0.454 46 C N -1.089 118.192 119.300 -0.033 0.000 2.823 46 C HA -0.005 4.404 4.460 -0.085 0.000 0.284 46 C C 1.653 176.537 174.990 -0.175 0.000 1.358 46 C CA 3.412 62.381 59.018 -0.081 0.000 1.697 46 C CB -0.455 27.260 27.740 -0.041 0.000 2.137 46 C HN 0.027 8.074 8.230 0.000 0.183 0.564 47 I N 0.257 120.722 120.570 -0.175 0.000 2.182 47 I HA -0.693 3.113 4.170 -0.607 0.000 0.248 47 I C 1.918 177.828 176.117 -0.345 0.000 1.073 47 I CA 4.523 65.622 61.300 -0.335 0.000 1.335 47 I CB -0.350 37.589 38.000 -0.102 0.000 1.031 47 I HN 0.206 8.379 8.210 -0.062 0.000 0.420 48 T N -0.687 113.759 114.554 -0.181 0.000 2.698 48 T HA -0.295 3.964 4.350 -0.152 0.000 0.260 48 T C 2.356 176.963 174.700 -0.156 0.000 1.044 48 T CA 3.986 65.999 62.100 -0.145 0.000 1.149 48 T CB -0.377 68.443 68.868 -0.079 0.000 0.864 48 T HN 0.014 8.171 8.240 -0.120 0.011 0.419 49 Q N 0.858 120.579 119.800 -0.130 0.000 2.096 49 Q HA -0.281 4.005 4.340 -0.091 0.000 0.208 49 Q C 1.898 177.811 176.000 -0.145 0.000 0.993 49 Q CA 2.708 58.442 55.803 -0.114 0.000 0.862 49 Q CB -0.607 28.077 28.738 -0.090 0.000 0.915 49 Q HN -0.558 7.644 8.270 -0.113 0.000 0.416 50 I N -3.652 116.791 120.570 -0.212 0.000 2.248 50 I HA -0.364 3.702 4.170 -0.173 0.000 0.248 50 I C 0.874 176.860 176.117 -0.218 0.000 1.107 50 I CA 2.668 63.823 61.300 -0.243 0.000 1.373 50 I CB 0.239 38.001 38.000 -0.398 0.000 1.055 50 I HN 0.293 8.362 8.210 -0.235 0.000 0.418 51 G N -2.501 106.150 108.800 -0.248 0.000 2.741 51 G HA2 -0.069 3.804 3.960 -0.145 0.000 0.301 51 G HA3 -0.069 3.781 3.960 -0.183 0.000 0.301 51 G C -1.169 173.665 174.900 -0.110 0.000 0.834 51 G CA -0.193 44.804 45.100 -0.172 0.000 1.683 51 G HN -0.500 7.501 8.290 -0.291 0.114 0.506 52 E N 6.504 126.654 120.200 -0.083 0.000 2.110 52 E HA 0.019 4.332 4.350 -0.063 0.000 0.194 52 E C 0.990 177.562 176.600 -0.047 0.000 0.944 52 E CA 1.261 57.624 56.400 -0.061 0.000 0.899 52 E CB 0.867 30.536 29.700 -0.052 0.000 0.907 52 E HN -0.398 7.914 8.360 -0.080 0.000 0.473 53 T N -0.891 113.640 114.554 -0.037 0.000 2.939 53 T HA 0.129 4.462 4.350 -0.028 0.000 0.254 53 T C 0.325 175.008 174.700 -0.029 0.000 1.041 53 T CA 0.975 63.058 62.100 -0.027 0.000 1.142 53 T CB 0.531 69.389 68.868 -0.016 0.000 0.874 53 T HN 0.197 8.416 8.240 -0.036 0.000 0.452 54 S N 1.542 117.227 115.700 -0.024 0.000 2.563 54 S HA -0.111 4.354 4.470 -0.008 0.000 0.269 54 S C 0.666 175.229 174.600 -0.063 0.000 1.364 54 S CA 0.516 58.703 58.200 -0.021 0.000 1.010 54 S CB 0.601 63.808 63.200 0.012 0.000 0.877 54 S HN -0.441 7.856 8.310 -0.022 0.000 0.549 55 C N 0.821 120.058 119.300 -0.105 0.000 2.522 55 C HA -0.022 4.363 4.460 -0.125 0.000 0.280 55 C C 1.343 176.191 174.990 -0.236 0.000 1.303 55 C CA 0.201 59.114 59.018 -0.175 0.000 1.709 55 C CB 0.046 27.647 27.740 -0.231 0.000 2.071 55 C HN 0.541 8.718 8.230 -0.090 0.000 0.492 56 G N -2.684 105.920 108.800 -0.327 0.000 3.755 56 G HA2 0.069 3.961 3.960 -0.113 0.000 0.180 56 G HA3 0.069 3.798 3.960 -0.385 0.000 0.180 56 G C -1.798 173.078 174.900 -0.040 0.000 1.374 56 G CA 0.318 45.264 45.100 -0.256 0.000 0.860 56 G HN -0.430 7.653 8.290 -0.345 0.000 0.743 57 F N 1.745 121.771 119.950 0.127 0.000 2.456 57 F HA 0.005 4.607 4.527 0.125 0.000 0.358 57 F C -0.790 175.133 175.800 0.204 0.000 1.095 57 F CA -1.012 57.063 58.000 0.125 0.000 1.216 57 F CB 0.161 39.192 39.000 0.051 0.000 1.125 57 F HN -0.591 7.252 8.300 -0.763 0.000 0.549 58 F N 1.589 121.646 119.950 0.179 0.000 2.630 58 F HA 0.265 4.840 4.527 0.080 0.000 0.325 58 F C -1.724 174.116 175.800 0.066 0.000 1.184 58 F CA -1.228 56.821 58.000 0.083 0.000 1.011 58 F CB 2.609 41.622 39.000 0.023 0.000 1.268 58 F HN -0.181 8.228 8.300 0.180 0.000 0.480 59 K N 6.974 127.335 120.400 -0.066 0.000 2.419 59 K HA -0.159 4.032 4.320 -0.215 0.000 0.282 59 K C -0.083 176.437 176.600 -0.134 0.000 1.056 59 K CA -0.059 56.147 56.287 -0.136 0.000 1.035 59 K CB -0.151 32.338 32.500 -0.019 0.000 0.921 59 K HN -0.020 8.277 8.250 0.078 0.000 0.472 60 C N 8.290 127.441 119.300 -0.248 0.000 2.348 60 C HA -0.170 4.260 4.460 -0.050 0.000 0.391 60 C C -0.215 174.835 174.990 0.101 0.000 1.463 60 C CA -0.457 58.548 59.018 -0.022 0.000 1.550 60 C CB -0.382 27.456 27.740 0.163 0.000 2.539 60 C HN 0.546 8.584 8.230 -0.321 0.000 0.588 61 P HA -0.153 4.309 4.420 0.071 0.000 0.214 61 P C 0.102 177.470 177.300 0.114 0.000 1.162 61 P CA 1.855 65.002 63.100 0.079 0.000 0.874 61 P CB 0.448 32.143 31.700 -0.009 0.000 0.784 62 L N -3.164 118.170 121.223 0.186 0.000 1.989 62 L HA -0.241 4.139 4.340 0.067 0.000 0.211 62 L C 0.456 177.423 176.870 0.163 0.000 1.071 62 L CA 2.049 56.959 54.840 0.117 0.000 0.749 62 L CB 0.088 42.086 42.059 -0.101 0.000 0.890 62 L HN -0.230 8.177 8.230 0.295 0.000 0.431 63 C N -4.793 114.664 119.300 0.260 0.000 2.455 63 C HA 0.194 4.740 4.460 0.144 0.000 0.320 63 C C -0.465 174.592 174.990 0.112 0.000 1.226 63 C CA -2.459 56.674 59.018 0.192 0.000 1.569 63 C CB 2.179 30.054 27.740 0.224 0.000 2.200 63 C HN -0.698 7.744 8.230 0.354 0.000 0.491 64 K N 4.103 124.542 120.400 0.065 0.000 2.155 64 K HA 0.061 4.399 4.320 0.031 0.000 0.240 64 K C -0.552 176.053 176.600 0.009 0.000 1.193 64 K CA -0.789 55.517 56.287 0.032 0.000 1.104 64 K CB -2.097 30.419 32.500 0.026 0.000 1.558 64 K HN 0.309 8.598 8.250 0.064 0.000 0.313 65 T N 4.142 118.691 114.554 -0.007 0.000 2.792 65 T HA 0.113 4.446 4.350 -0.028 0.000 0.280 65 T C -0.877 173.786 174.700 -0.062 0.000 0.990 65 T CA -0.724 61.356 62.100 -0.033 0.000 0.960 65 T CB 1.934 70.778 68.868 -0.040 0.000 0.939 65 T HN -0.300 7.904 8.240 -0.000 0.037 0.439 66 S N 6.972 122.636 115.700 -0.061 0.000 2.711 66 S HA -0.146 4.279 4.470 -0.076 0.000 0.335 66 S C -0.804 173.731 174.600 -0.107 0.000 1.175 66 S CA 1.374 59.526 58.200 -0.079 0.000 1.372 66 S CB -0.581 62.575 63.200 -0.073 0.000 1.337 66 S HN 0.362 8.643 8.310 -0.049 0.000 0.572 67 V N -0.284 119.549 119.914 -0.134 0.000 2.513 67 V HA 0.355 4.401 4.120 -0.123 0.000 0.299 67 V C -1.566 174.446 176.094 -0.136 0.000 1.035 67 V CA -2.108 60.103 62.300 -0.148 0.000 0.889 67 V CB 1.804 33.510 31.823 -0.196 0.000 0.988 67 V HN -0.299 7.807 8.190 -0.140 0.000 0.440 68 R N 3.905 124.330 120.500 -0.125 0.000 2.473 68 R HA 0.273 4.684 4.340 0.117 0.000 0.303 68 R C -1.048 175.336 176.300 0.141 0.000 1.002 68 R CA -1.399 54.626 56.100 -0.124 0.000 0.884 68 R CB 1.444 31.295 30.300 -0.749 0.000 1.173 68 R HN 0.095 8.297 8.270 -0.115 0.000 0.464 69 K N 3.526 124.181 120.400 0.426 0.000 2.438 69 K HA -0.315 4.132 4.320 0.212 0.000 0.270 69 K C -1.097 175.658 176.600 0.257 0.000 1.095 69 K CA 1.234 57.706 56.287 0.308 0.000 1.174 69 K CB 0.110 32.782 32.500 0.287 0.000 0.830 69 K HN 0.413 9.031 8.250 0.614 0.000 0.487 70 N N 2.331 121.116 118.700 0.143 0.000 2.455 70 N HA 0.104 4.918 4.740 0.123 0.000 0.285 70 N C -1.760 173.792 175.510 0.070 0.000 1.080 70 N CA -0.013 53.097 53.050 0.101 0.000 0.932 70 N CB 1.170 39.691 38.487 0.056 0.000 1.610 70 N HN -0.096 8.356 8.380 0.120 0.000 0.493 71 A N 3.010 125.868 122.820 0.063 0.000 2.566 71 A HA 0.237 4.580 4.320 0.039 0.000 0.290 71 A C -1.484 176.123 177.584 0.039 0.000 1.071 71 A CA -0.352 51.713 52.037 0.047 0.000 0.658 71 A CB 2.014 21.044 19.000 0.050 0.000 1.285 71 A HN -0.020 8.171 8.150 0.069 0.000 0.427 72 I N 0.658 121.246 120.570 0.030 0.000 3.197 72 I HA -0.234 3.949 4.170 0.023 0.000 0.293 72 I C 0.510 176.643 176.117 0.027 0.000 1.227 72 I CA 0.655 61.970 61.300 0.025 0.000 1.369 72 I CB -0.610 37.402 38.000 0.020 0.000 1.441 72 I HN 0.091 8.318 8.210 0.028 0.000 0.539 73 R N 0.000 120.516 120.500 0.027 0.000 2.786 73 R HA 0.000 4.359 4.340 0.032 0.000 0.208 73 R CA 0.000 56.116 56.100 0.027 0.000 0.921 73 R CB 0.000 30.315 30.300 0.024 0.000 0.687 73 R HN 0.000 8.286 8.270 0.027 0.000 0.535