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 2kax_1_B DATA FIRST_RESID 1 DATA SEQUENCE METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES DATA SEQUENCE SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 3.104 123.301 120.200 -0.005 0.000 1.775 2 E HA 0.104 4.453 4.350 -0.002 0.000 0.266 2 E C -0.510 176.087 176.600 -0.004 0.000 1.191 2 E CA 0.425 56.823 56.400 -0.004 0.000 1.048 2 E CB -1.883 27.815 29.700 -0.002 0.000 1.081 2 E HN 0.174 8.531 8.360 -0.006 0.000 0.434 3 T N 0.037 114.588 114.554 -0.005 0.000 2.864 3 T HA 0.531 4.877 4.350 -0.006 0.000 0.299 3 T C -1.005 173.692 174.700 -0.006 0.000 1.166 3 T CA -4.001 58.096 62.100 -0.006 0.000 1.007 3 T CB 1.518 70.381 68.868 -0.008 0.000 1.219 3 T HN -0.309 7.875 8.240 -0.005 0.052 0.506 4 P HA -0.084 4.334 4.420 -0.004 0.000 0.217 4 P C 1.460 178.757 177.300 -0.006 0.000 1.150 4 P CA 1.963 65.059 63.100 -0.007 0.000 0.832 4 P CB 0.016 31.710 31.700 -0.010 0.000 0.787 5 L N -1.248 119.970 121.223 -0.009 0.000 2.291 5 L HA -0.076 4.258 4.340 -0.010 0.000 0.214 5 L C 1.576 178.444 176.870 -0.004 0.000 1.120 5 L CA 1.867 56.701 54.840 -0.010 0.000 0.799 5 L CB -0.637 41.413 42.059 -0.015 0.000 0.925 5 L HN -0.338 7.885 8.230 -0.011 0.000 0.446 6 E N -0.146 120.052 120.200 -0.003 0.000 2.085 6 E HA -0.388 3.961 4.350 -0.001 0.000 0.194 6 E C 1.744 178.351 176.600 0.012 0.000 0.994 6 E CA 2.816 59.217 56.400 0.001 0.000 0.801 6 E CB -0.700 29.000 29.700 -0.001 0.000 0.743 6 E HN -0.385 7.955 8.360 -0.005 0.017 0.453 7 K N -2.835 117.573 120.400 0.013 0.000 2.362 7 K HA -0.211 4.125 4.320 0.026 0.000 0.200 7 K C 2.072 178.692 176.600 0.033 0.000 1.046 7 K CA 1.012 57.312 56.287 0.022 0.000 0.952 7 K CB -1.231 31.279 32.500 0.018 0.000 0.753 7 K HN -0.493 7.747 8.250 0.007 0.014 0.466 8 A N 0.855 123.691 122.820 0.028 0.000 1.872 8 A HA -0.183 4.164 4.320 0.045 0.000 0.214 8 A C 1.764 179.380 177.584 0.054 0.000 1.187 8 A CA 3.186 55.245 52.037 0.036 0.000 0.614 8 A CB -0.896 18.114 19.000 0.017 0.000 0.826 8 A HN -0.532 7.607 8.150 0.016 0.020 0.442 9 L N -1.383 119.864 121.223 0.041 0.000 1.994 9 L HA -0.311 4.071 4.340 0.069 0.000 0.208 9 L C 2.511 179.432 176.870 0.084 0.000 1.071 9 L CA 3.083 57.954 54.840 0.053 0.000 0.745 9 L CB -1.449 40.617 42.059 0.012 0.000 0.892 9 L HN -0.537 7.708 8.230 0.024 0.000 0.431 10 T N 1.263 115.854 114.554 0.061 0.000 2.620 10 T HA -0.489 3.900 4.350 0.064 0.000 0.267 10 T C 2.054 176.818 174.700 0.107 0.000 1.044 10 T CA 5.364 67.505 62.100 0.069 0.000 1.161 10 T CB -0.206 68.688 68.868 0.044 0.000 0.862 10 T HN 0.414 8.788 8.240 0.040 -0.110 0.438 11 T N 4.187 118.806 114.554 0.109 0.000 2.652 11 T HA -0.459 3.966 4.350 0.126 0.000 0.267 11 T C 1.741 176.569 174.700 0.214 0.000 1.039 11 T CA 4.689 66.872 62.100 0.137 0.000 1.153 11 T CB -0.195 68.741 68.868 0.113 0.000 0.863 11 T HN -0.655 7.636 8.240 0.086 0.000 0.428 12 M N 1.157 120.904 119.600 0.245 0.000 2.149 12 M HA -0.332 4.426 4.480 0.464 0.000 0.261 12 M C 2.795 179.428 176.300 0.555 0.000 1.064 12 M CA 4.406 59.950 55.300 0.408 0.000 1.102 12 M CB 0.243 33.033 32.600 0.316 0.000 1.369 12 M HN -0.181 8.217 8.290 0.180 0.000 0.408 13 V N -3.441 116.743 119.914 0.450 0.000 2.453 13 V HA -0.434 4.204 4.120 0.863 0.000 0.247 13 V C 1.545 177.885 176.094 0.410 0.000 1.048 13 V CA 4.071 66.680 62.300 0.515 0.000 1.049 13 V CB -0.585 31.402 31.823 0.274 0.000 0.672 13 V HN 0.528 8.903 8.190 0.308 0.000 0.457 14 T N 3.424 118.139 114.554 0.268 0.000 2.777 14 T HA -0.338 4.094 4.350 0.137 0.000 0.266 14 T C 1.902 176.734 174.700 0.221 0.000 1.040 14 T CA 5.311 67.523 62.100 0.186 0.000 1.141 14 T CB 0.122 69.062 68.868 0.121 0.000 0.868 14 T HN -0.139 8.164 8.240 0.239 0.080 0.444 15 T N 1.309 116.023 114.554 0.267 0.000 2.770 15 T HA -0.324 4.177 4.350 0.251 0.000 0.263 15 T C 2.056 176.941 174.700 0.309 0.000 1.039 15 T CA 3.290 65.564 62.100 0.289 0.000 1.142 15 T CB 0.040 69.090 68.868 0.303 0.000 0.868 15 T HN 0.040 8.450 8.240 0.283 0.000 0.435 16 F N 3.842 123.817 119.950 0.041 0.000 2.126 16 F HA -0.456 3.845 4.527 -0.376 0.000 0.299 16 F C 1.064 176.826 175.800 -0.063 0.000 1.096 16 F CA 3.445 61.282 58.000 -0.272 0.000 1.255 16 F CB 0.184 38.702 39.000 -0.803 0.000 0.997 16 F HN -0.298 8.248 8.300 0.411 0.000 0.479 17 H N 0.214 119.446 119.070 0.270 0.000 2.489 17 H HA -0.123 4.544 4.556 0.184 0.000 0.293 17 H C 2.452 177.780 175.328 0.000 0.000 1.066 17 H CA 3.122 59.270 56.048 0.167 0.000 1.305 17 H CB 0.014 29.901 29.762 0.209 0.000 1.386 17 H HN -0.141 8.473 8.280 0.557 0.000 0.551 18 K N -1.508 118.959 120.400 0.112 0.000 2.486 18 K HA -0.215 4.057 4.320 -0.081 0.000 0.194 18 K C 0.725 177.038 176.600 -0.478 0.000 1.033 18 K CA 1.306 57.491 56.287 -0.171 0.000 1.004 18 K CB 0.032 32.392 32.500 -0.234 0.000 0.798 18 K HN -0.351 7.862 8.250 0.180 0.145 0.495 19 Y N -4.843 115.324 120.300 -0.222 0.000 2.441 19 Y HA 0.050 4.477 4.550 -0.205 0.000 0.266 19 Y C 0.153 175.813 175.900 -0.401 0.000 1.093 19 Y CA 0.337 58.259 58.100 -0.297 0.000 1.246 19 Y CB 2.124 40.384 38.460 -0.333 0.000 1.262 19 Y HN -0.448 7.645 8.280 -0.044 0.160 0.518 20 S N -0.596 114.866 115.700 -0.396 0.000 2.348 20 S HA -0.052 4.204 4.470 -0.357 0.000 0.219 20 S C 1.973 176.418 174.600 -0.258 0.000 1.033 20 S CA 1.885 59.851 58.200 -0.390 0.000 0.974 20 S CB 0.813 63.725 63.200 -0.479 0.000 0.868 20 S HN -0.097 7.934 8.310 -0.465 0.000 0.459 21 G N 0.159 108.767 108.800 -0.320 0.000 3.028 21 G HA2 -0.157 3.660 3.960 -0.237 0.000 0.205 21 G HA3 -0.157 nan 3.960 nan 0.000 0.205 21 G C 0.272 175.078 174.900 -0.158 0.000 1.182 21 G CA 0.787 45.687 45.100 -0.333 0.000 0.860 21 G HN -0.304 7.776 8.290 -0.351 0.000 0.507 22 R N -1.543 118.873 120.500 -0.140 0.000 2.075 22 R HA -0.193 4.096 4.340 -0.084 0.000 0.232 22 R C 0.357 176.611 176.300 -0.077 0.000 1.126 22 R CA 1.537 57.578 56.100 -0.098 0.000 0.963 22 R CB 0.107 30.350 30.300 -0.096 0.000 0.858 22 R HN -0.032 8.050 8.270 -0.165 0.088 0.435 23 E N -2.807 117.341 120.200 -0.085 0.000 2.447 23 E HA 0.237 4.557 4.350 -0.049 0.000 0.251 23 E C -0.280 176.287 176.600 -0.056 0.000 0.910 23 E CA -1.037 55.326 56.400 -0.062 0.000 0.841 23 E CB 1.309 30.974 29.700 -0.059 0.000 1.403 23 E HN -0.470 7.824 8.360 -0.111 0.000 0.400 24 G N -2.140 106.638 108.800 -0.036 0.000 3.186 24 G HA2 -0.107 3.835 3.960 -0.030 0.000 0.214 24 G HA3 -0.107 nan 3.960 nan 0.000 0.214 24 G C -0.881 174.011 174.900 -0.014 0.000 1.222 24 G CA 0.544 45.632 45.100 -0.021 0.000 0.921 24 G HN 0.165 8.435 8.290 -0.033 0.000 0.504 25 S N -1.752 113.933 115.700 -0.025 0.000 2.736 25 S HA 0.126 4.606 4.470 0.017 0.000 0.285 25 S C -0.350 174.238 174.600 -0.020 0.000 1.163 25 S CA -1.659 56.540 58.200 -0.001 0.000 1.025 25 S CB 0.896 64.107 63.200 0.018 0.000 1.030 25 S HN -0.800 7.373 8.310 -0.047 0.109 0.486 26 K N 4.621 125.020 120.400 -0.002 0.000 2.417 26 K HA 0.037 4.245 4.320 -0.187 0.000 0.196 26 K C -0.160 176.577 176.600 0.229 0.000 1.023 26 K CA 0.595 56.849 56.287 -0.054 0.000 1.122 26 K CB 0.219 32.619 32.500 -0.166 0.000 0.850 26 K HN 0.582 8.847 8.250 0.026 0.000 0.521 27 L N -4.191 117.216 121.223 0.307 0.000 2.878 27 L HA 0.233 5.044 4.340 0.786 0.000 0.253 27 L C -1.603 175.564 176.870 0.494 0.000 1.135 27 L CA -0.143 55.000 54.840 0.505 0.000 0.943 27 L CB 1.855 44.102 42.059 0.313 0.000 1.307 27 L HN -0.742 7.513 8.230 0.183 0.085 0.545 28 T N -5.002 109.725 114.554 0.289 0.000 2.926 28 T HA 0.776 5.442 4.350 0.320 -0.124 0.289 28 T C -1.615 173.073 174.700 -0.021 0.000 1.054 28 T CA -2.222 59.989 62.100 0.186 0.000 1.015 28 T CB 3.139 72.073 68.868 0.109 0.000 1.167 28 T HN -0.504 7.847 8.240 0.185 0.000 0.526 29 L N -5.372 115.793 121.223 -0.097 0.000 2.838 29 L HA 0.583 4.829 4.340 -0.157 0.000 0.266 29 L C -2.429 174.361 176.870 -0.134 0.000 1.040 29 L CA -1.250 53.470 54.840 -0.199 0.000 0.906 29 L CB 3.170 44.973 42.059 -0.426 0.000 1.501 29 L HN 0.368 8.585 8.230 -0.022 0.000 0.407 30 S N -2.325 113.300 115.700 -0.125 0.000 2.608 30 S HA 0.365 4.950 4.470 -0.062 -0.152 0.261 30 S C 1.801 176.338 174.600 -0.105 0.000 1.314 30 S CA -0.705 57.442 58.200 -0.089 0.000 0.992 30 S CB 2.289 65.445 63.200 -0.072 0.000 0.935 30 S HN -0.113 8.261 8.310 -0.136 -0.146 0.564 31 R N 0.533 120.990 120.500 -0.073 0.000 2.152 31 R HA -0.280 3.997 4.340 -0.104 0.000 0.232 31 R C 2.598 178.838 176.300 -0.099 0.000 1.117 31 R CA 1.870 57.923 56.100 -0.080 0.000 0.981 31 R CB -1.164 29.114 30.300 -0.037 0.000 0.870 31 R HN 0.401 8.642 8.270 -0.049 0.000 0.451 32 K N -0.311 120.038 120.400 -0.084 0.000 2.057 32 K HA -0.295 3.979 4.320 -0.076 0.000 0.207 32 K C 2.318 178.842 176.600 -0.126 0.000 1.049 32 K CA 3.687 59.923 56.287 -0.086 0.000 0.931 32 K CB -0.329 32.134 32.500 -0.061 0.000 0.714 32 K HN -0.540 7.663 8.250 -0.069 0.006 0.440 33 E N -0.406 119.702 120.200 -0.152 0.000 2.072 33 E HA -0.248 4.004 4.350 -0.164 0.000 0.191 33 E C 2.246 178.654 176.600 -0.320 0.000 0.985 33 E CA 2.763 59.038 56.400 -0.208 0.000 0.801 33 E CB -0.426 29.144 29.700 -0.217 0.000 0.750 33 E HN -0.418 7.775 8.360 -0.136 0.086 0.452 34 L N -0.355 120.678 121.223 -0.316 0.000 2.042 34 L HA -0.352 3.725 4.340 -0.438 0.000 0.210 34 L C 1.108 177.765 176.870 -0.354 0.000 1.076 34 L CA 3.417 58.038 54.840 -0.366 0.000 0.749 34 L CB -0.134 41.731 42.059 -0.323 0.000 0.893 34 L HN -0.038 8.037 8.230 -0.258 0.000 0.432 35 K N -0.961 119.275 120.400 -0.273 0.000 2.063 35 K HA -0.371 3.827 4.320 -0.204 0.000 0.208 35 K C 2.276 178.759 176.600 -0.196 0.000 1.048 35 K CA 3.335 59.502 56.287 -0.199 0.000 0.928 35 K CB -0.329 32.100 32.500 -0.118 0.000 0.713 35 K HN -0.666 7.444 8.250 -0.233 0.000 0.442 36 E N -0.307 119.753 120.200 -0.233 0.000 2.047 36 E HA -0.278 3.984 4.350 -0.147 0.000 0.191 36 E C 2.224 178.549 176.600 -0.459 0.000 0.987 36 E CA 2.436 58.691 56.400 -0.243 0.000 0.799 36 E CB -0.325 29.277 29.700 -0.164 0.000 0.752 36 E HN -0.705 7.431 8.360 -0.230 0.086 0.449 37 L N -0.029 120.712 121.223 -0.802 0.000 1.978 37 L HA -0.410 2.672 4.340 -2.095 0.000 0.218 37 L C 1.704 178.301 176.870 -0.455 0.000 1.075 37 L CA 3.520 57.697 54.840 -1.104 0.000 0.767 37 L CB -0.231 41.269 42.059 -0.931 0.000 0.890 37 L HN -0.026 7.791 8.230 -0.689 0.000 0.434 38 I N -2.576 117.841 120.570 -0.255 0.000 2.226 38 I HA -0.480 3.823 4.170 0.004 -0.131 0.245 38 I C 2.253 178.354 176.117 -0.026 0.000 1.100 38 I CA 3.716 64.977 61.300 -0.065 0.000 1.374 38 I CB -0.285 37.700 38.000 -0.025 0.000 1.057 38 I HN -0.231 7.799 8.210 -0.300 0.000 0.413 39 K N -3.688 116.679 120.400 -0.055 0.000 2.504 39 K HA -0.083 4.350 4.320 0.019 -0.101 0.195 39 K C 1.205 177.803 176.600 -0.003 0.000 1.036 39 K CA 1.070 57.349 56.287 -0.013 0.000 0.984 39 K CB -0.707 31.780 32.500 -0.020 0.000 0.788 39 K HN -0.661 7.526 8.250 -0.105 0.000 0.488 40 K N -2.377 118.012 120.400 -0.019 0.000 2.365 40 K HA 0.075 4.428 4.320 0.054 0.000 0.195 40 K C 1.549 178.193 176.600 0.074 0.000 1.079 40 K CA 0.901 57.215 56.287 0.046 0.000 0.979 40 K CB 0.564 33.130 32.500 0.110 0.000 0.929 40 K HN -0.603 7.436 8.250 -0.092 0.156 0.523 41 E N -1.610 118.623 120.200 0.055 0.000 2.152 41 E HA -0.164 4.258 4.350 0.120 0.000 0.192 41 E C 0.203 176.861 176.600 0.096 0.000 0.983 41 E CA 2.443 58.901 56.400 0.096 0.000 0.818 41 E CB 1.038 30.803 29.700 0.108 0.000 0.758 41 E HN -0.213 8.060 8.360 -0.006 0.083 0.467 42 L N -2.383 118.892 121.223 0.087 0.000 2.401 42 L HA 0.253 4.651 4.340 0.097 0.000 0.266 42 L C -1.743 175.171 176.870 0.074 0.000 0.991 42 L CA -1.448 53.450 54.840 0.097 0.000 0.818 42 L CB 3.424 45.562 42.059 0.133 0.000 1.321 42 L HN -0.122 8.150 8.230 0.070 0.000 0.413 43 C N 2.833 122.173 119.300 0.067 0.000 2.514 43 C HA -0.034 4.449 4.460 0.038 0.000 0.392 43 C C -0.828 174.187 174.990 0.041 0.000 1.294 43 C CA 0.473 59.519 59.018 0.046 0.000 1.957 43 C CB -0.040 27.722 27.740 0.036 0.000 2.541 43 C HN 0.251 8.524 8.230 0.072 0.000 0.569 44 L N 6.223 127.457 121.223 0.020 0.000 2.617 44 L HA 0.304 4.797 4.340 -0.049 -0.182 0.259 44 L C -1.445 175.412 176.870 -0.021 0.000 0.995 44 L CA -0.223 54.608 54.840 -0.014 0.000 0.899 44 L CB 3.179 45.243 42.059 0.008 0.000 1.181 44 L HN 0.362 8.604 8.230 0.020 0.000 0.437 45 G N 2.744 111.523 108.800 -0.036 0.000 4.882 45 G HA2 -0.022 3.911 3.960 -0.045 0.000 0.210 45 G HA3 -0.022 nan 3.960 nan 0.000 0.210 45 G C -0.806 174.075 174.900 -0.031 0.000 0.811 45 G CA 0.972 46.055 45.100 -0.029 0.000 0.832 45 G HN 0.095 8.356 8.290 -0.047 0.000 0.467 46 E N -2.325 117.848 120.200 -0.045 0.000 2.370 46 E HA 0.048 4.381 4.350 -0.028 0.000 0.195 46 E C -0.492 176.081 176.600 -0.046 0.000 1.001 46 E CA -0.061 56.318 56.400 -0.035 0.000 1.531 46 E CB -0.232 29.455 29.700 -0.021 0.000 2.982 46 E HN 0.030 8.350 8.360 -0.067 0.000 1.057 47 M N 0.229 119.780 119.600 -0.083 0.000 2.277 47 M HA 0.055 4.509 4.480 -0.043 0.000 0.210 47 M C -0.369 175.829 176.300 -0.170 0.000 0.951 47 M CA -0.318 54.915 55.300 -0.112 0.000 1.743 47 M CB 0.565 33.066 32.600 -0.165 0.000 1.103 47 M HN -0.699 7.534 8.290 -0.096 0.000 0.856 48 K N 1.133 121.356 120.400 -0.296 0.000 2.472 48 K HA -0.135 4.091 4.320 -0.156 0.000 0.280 48 K C -0.476 175.975 176.600 -0.248 0.000 1.028 48 K CA 0.868 56.989 56.287 -0.277 0.000 1.045 48 K CB 0.337 32.639 32.500 -0.331 0.000 0.902 48 K HN 0.162 8.178 8.250 -0.390 0.000 0.478 49 E N 3.447 123.566 120.200 -0.135 0.000 2.316 49 E HA 0.146 4.439 4.350 -0.095 0.000 0.258 49 E C 0.217 176.781 176.600 -0.060 0.000 0.952 49 E CA -1.474 54.873 56.400 -0.089 0.000 0.818 49 E CB 1.909 31.571 29.700 -0.064 0.000 1.260 49 E HN 0.003 8.298 8.360 -0.108 0.000 0.416 50 S N -1.010 114.667 115.700 -0.039 0.000 1.411 50 S HA -0.414 4.045 4.470 -0.018 0.000 0.245 50 S C 1.518 176.104 174.600 -0.023 0.000 0.674 50 S CA 2.641 60.826 58.200 -0.026 0.000 1.197 50 S CB -1.251 61.933 63.200 -0.026 0.000 1.384 50 S HN 0.430 8.719 8.310 -0.035 0.000 0.504 51 S N 2.253 117.935 115.700 -0.029 0.000 2.500 51 S HA -0.160 4.292 4.470 -0.030 0.000 0.239 51 S C 1.277 175.858 174.600 -0.032 0.000 0.989 51 S CA 2.507 60.688 58.200 -0.031 0.000 0.951 51 S CB 0.127 63.308 63.200 -0.031 0.000 0.759 51 S HN -0.204 8.054 8.310 -0.034 0.031 0.523 52 I N -5.488 115.068 120.570 -0.023 0.000 2.876 52 I HA 0.039 4.201 4.170 -0.014 0.000 0.264 52 I C 0.206 176.337 176.117 0.024 0.000 1.204 52 I CA 1.543 62.842 61.300 -0.002 0.000 1.485 52 I CB -0.334 37.666 38.000 -0.000 0.000 1.103 52 I HN -0.457 7.667 8.210 -0.031 0.067 0.446 53 D N 0.733 121.141 120.400 0.015 0.000 2.162 53 D HA -0.230 4.446 4.640 0.060 0.000 0.205 53 D C 1.346 177.667 176.300 0.034 0.000 0.964 53 D CA 3.651 57.671 54.000 0.033 0.000 0.847 53 D CB 0.535 41.347 40.800 0.020 0.000 0.988 53 D HN -0.428 7.807 8.370 -0.002 0.134 0.480 54 D N 0.035 120.440 120.400 0.008 0.000 2.263 54 D HA -0.186 4.467 4.640 0.022 0.000 0.208 54 D C 2.382 178.689 176.300 0.012 0.000 0.971 54 D CA 2.626 56.631 54.000 0.008 0.000 0.867 54 D CB -0.104 40.691 40.800 -0.008 0.000 0.929 54 D HN -0.647 7.720 8.370 -0.006 0.000 0.492 55 L N -2.172 119.034 121.223 -0.029 0.000 1.994 55 L HA -0.404 3.875 4.340 -0.101 0.000 0.208 55 L C 1.692 178.734 176.870 0.286 0.000 1.071 55 L CA 2.871 57.663 54.840 -0.081 0.000 0.745 55 L CB -0.179 41.567 42.059 -0.523 0.000 0.892 55 L HN -0.745 7.446 8.230 -0.053 0.008 0.431 56 M N -4.326 115.469 119.600 0.325 0.000 2.296 56 M HA -0.330 4.374 4.480 0.372 0.000 0.265 56 M C 2.306 178.694 176.300 0.147 0.000 1.064 56 M CA 1.568 57.039 55.300 0.286 0.000 1.109 56 M CB -0.852 31.859 32.600 0.185 0.000 1.396 56 M HN -0.796 7.561 8.290 0.212 0.060 0.430 57 K N 1.364 121.828 120.400 0.107 0.000 2.103 57 K HA -0.069 4.511 4.320 0.051 -0.229 0.204 57 K C 2.471 179.114 176.600 0.070 0.000 1.052 57 K CA 1.528 57.854 56.287 0.066 0.000 0.945 57 K CB -0.668 31.859 32.500 0.044 0.000 0.722 57 K HN 0.699 8.879 8.250 0.104 0.132 0.443 58 S N -0.640 115.118 115.700 0.096 0.000 2.595 58 S HA -0.253 4.261 4.470 0.073 0.000 0.235 58 S C 0.382 175.060 174.600 0.130 0.000 0.974 58 S CA 2.098 60.361 58.200 0.106 0.000 0.942 58 S CB -0.152 63.109 63.200 0.102 0.000 0.766 58 S HN -0.082 8.103 8.310 0.101 0.186 0.536 59 L N -0.164 121.135 121.223 0.126 0.000 2.269 59 L HA -0.076 4.298 4.340 0.056 0.000 0.200 59 L C 1.319 178.206 176.870 0.028 0.000 1.069 59 L CA 1.808 56.684 54.840 0.059 0.000 0.804 59 L CB 0.184 42.246 42.059 0.005 0.000 0.987 59 L HN -0.647 7.548 8.230 0.145 0.122 0.468 60 D N 0.428 120.846 120.400 0.031 0.000 2.158 60 D HA -0.350 4.293 4.640 0.006 0.000 0.197 60 D C 2.600 178.911 176.300 0.019 0.000 0.995 60 D CA 3.507 57.518 54.000 0.018 0.000 0.846 60 D CB -0.692 40.121 40.800 0.021 0.000 0.941 60 D HN -0.177 8.220 8.370 0.046 0.000 0.456 61 K N -1.552 118.865 120.400 0.029 0.000 2.228 61 K HA -0.258 4.075 4.320 0.021 0.000 0.205 61 K C 0.668 177.280 176.600 0.020 0.000 1.045 61 K CA 2.027 58.330 56.287 0.026 0.000 0.931 61 K CB 0.128 32.650 32.500 0.036 0.000 0.727 61 K HN -0.103 8.049 8.250 0.040 0.121 0.458 62 N N -3.798 114.914 118.700 0.019 0.000 2.547 62 N HA 0.243 4.990 4.740 0.012 0.000 0.285 62 N C -0.639 174.874 175.510 0.006 0.000 1.600 62 N CA -0.108 52.950 53.050 0.014 0.000 0.872 62 N CB 1.116 39.615 38.487 0.020 0.000 1.412 62 N HN -0.655 7.693 8.380 0.022 0.045 0.489 63 S N 0.383 116.083 115.700 0.001 0.000 2.440 63 S HA -0.335 4.325 4.470 -0.010 -0.196 0.240 63 S C 0.173 174.763 174.600 -0.018 0.000 1.014 63 S CA 2.997 61.191 58.200 -0.009 0.000 0.980 63 S CB 0.119 63.313 63.200 -0.010 0.000 0.775 63 S HN -0.352 7.960 8.310 0.004 0.000 0.499 64 D N -1.969 118.423 120.400 -0.013 0.000 2.433 64 D HA 0.187 4.813 4.640 -0.023 0.000 0.211 64 D C 0.226 176.518 176.300 -0.013 0.000 1.114 64 D CA -0.208 53.782 54.000 -0.016 0.000 0.837 64 D CB 0.592 41.385 40.800 -0.012 0.000 0.984 64 D HN -0.725 7.568 8.370 -0.007 0.073 0.505 65 Q N 0.563 120.358 119.800 -0.008 0.000 2.382 65 Q HA 0.093 4.432 4.340 -0.002 0.000 0.229 65 Q C -0.356 175.638 176.000 -0.009 0.000 1.006 65 Q CA 0.076 55.877 55.803 -0.003 0.000 0.916 65 Q CB 1.256 29.997 28.738 0.006 0.000 1.235 65 Q HN -0.321 7.905 8.270 -0.005 0.041 0.512 66 E N -1.013 119.186 120.200 -0.002 0.000 2.369 66 E HA 0.215 4.704 4.350 -0.021 -0.151 0.255 66 E C -0.078 176.530 176.600 0.013 0.000 1.172 66 E CA 0.312 56.712 56.400 -0.001 0.000 0.932 66 E CB 1.262 30.969 29.700 0.011 0.000 1.040 66 E HN 0.182 8.545 8.360 0.004 0.000 0.454 67 I N -2.036 118.546 120.570 0.020 0.000 2.769 67 I HA 0.505 4.942 4.170 0.064 -0.228 0.298 67 I C -1.697 174.491 176.117 0.118 0.000 1.128 67 I CA -1.711 59.621 61.300 0.053 0.000 1.031 67 I CB 4.286 42.292 38.000 0.008 0.000 1.235 67 I HN 0.547 8.760 8.210 0.006 0.000 0.423 68 D N 3.709 124.204 120.400 0.159 0.000 2.442 68 D HA 0.376 5.175 4.640 0.265 0.000 0.254 68 D C 0.737 177.170 176.300 0.222 0.000 1.069 68 D CA -2.166 51.962 54.000 0.212 0.000 1.017 68 D CB 2.151 43.051 40.800 0.167 0.000 1.172 68 D HN -0.238 8.213 8.370 0.136 0.000 0.561 69 F N 0.212 120.137 119.950 -0.041 0.000 2.236 69 F HA -0.519 3.708 4.527 -0.500 0.000 0.302 69 F C 1.443 177.285 175.800 0.071 0.000 1.073 69 F CA 4.690 62.559 58.000 -0.219 0.000 1.336 69 F CB 0.162 38.946 39.000 -0.360 0.000 1.040 69 F HN -0.005 8.443 8.300 0.247 0.000 0.507 70 K N -0.635 119.911 120.400 0.243 0.000 2.168 70 K HA -0.078 4.326 4.320 0.141 0.000 0.201 70 K C 1.965 178.659 176.600 0.156 0.000 1.049 70 K CA 2.403 58.788 56.287 0.162 0.000 0.974 70 K CB 0.031 32.601 32.500 0.116 0.000 0.792 70 K HN -0.306 8.408 8.250 0.218 -0.334 0.463 71 E N 0.003 120.308 120.200 0.175 0.000 2.097 71 E HA -0.453 4.000 4.350 0.172 0.000 0.196 71 E C 2.210 178.957 176.600 0.245 0.000 1.000 71 E CA 3.387 59.901 56.400 0.189 0.000 0.804 71 E CB -0.132 29.667 29.700 0.165 0.000 0.740 71 E HN -0.013 8.830 8.360 0.167 -0.383 0.454 72 Y N -0.328 120.029 120.300 0.096 0.000 2.114 72 Y HA -0.425 4.130 4.550 0.008 0.000 0.284 72 Y C 1.325 177.300 175.900 0.125 0.000 1.143 72 Y CA 2.682 60.828 58.100 0.076 0.000 1.135 72 Y CB -0.084 38.429 38.460 0.089 0.000 0.980 72 Y HN -0.352 8.137 8.280 0.354 0.004 0.499 73 S N -1.213 114.384 115.700 -0.172 0.000 2.406 73 S HA -0.312 3.862 4.470 -0.493 0.000 0.228 73 S C 2.268 176.837 174.600 -0.051 0.000 1.020 73 S CA 3.185 61.235 58.200 -0.249 0.000 0.965 73 S CB 0.143 63.262 63.200 -0.135 0.000 0.798 73 S HN -0.525 7.814 8.310 0.049 0.000 0.488 74 V N -1.039 118.903 119.914 0.047 0.000 2.548 74 V HA -0.280 3.859 4.120 0.031 0.000 0.249 74 V C 1.326 177.491 176.094 0.118 0.000 1.055 74 V CA 3.224 65.565 62.300 0.069 0.000 1.065 74 V CB -0.414 31.451 31.823 0.071 0.000 0.681 74 V HN 0.182 8.418 8.190 0.076 0.000 0.462 75 F N 2.199 122.155 119.950 0.009 0.000 2.146 75 F HA -0.250 4.295 4.527 0.029 0.000 0.298 75 F C 0.914 176.720 175.800 0.009 0.000 1.096 75 F CA 4.557 62.573 58.000 0.026 0.000 1.275 75 F CB 0.397 39.435 39.000 0.064 0.000 1.008 75 F HN -0.150 8.337 8.300 0.313 0.000 0.480 76 L N -2.295 119.096 121.223 0.279 0.000 2.093 76 L HA -0.452 4.030 4.340 0.237 0.000 0.208 76 L C 2.032 178.931 176.870 0.047 0.000 1.085 76 L CA 3.254 58.182 54.840 0.146 0.000 0.755 76 L CB -0.427 41.636 42.059 0.007 0.000 0.904 76 L HN -0.079 8.276 8.230 0.207 0.000 0.435 77 T N 1.767 116.330 114.554 0.015 0.000 2.652 77 T HA -0.517 3.831 4.350 -0.003 0.000 0.267 77 T C 1.768 176.457 174.700 -0.019 0.000 1.039 77 T CA 4.982 67.080 62.100 -0.003 0.000 1.153 77 T CB -0.138 68.727 68.868 -0.005 0.000 0.863 77 T HN -0.012 8.235 8.240 0.012 0.000 0.428 78 M N 2.582 122.163 119.600 -0.031 0.000 2.080 78 M HA -0.420 4.024 4.480 -0.060 0.000 0.260 78 M C 1.448 177.691 176.300 -0.095 0.000 1.068 78 M CA 4.033 59.287 55.300 -0.076 0.000 1.109 78 M CB 0.023 32.548 32.600 -0.124 0.000 1.342 78 M HN 0.124 8.290 8.290 -0.009 0.118 0.405 79 L N -1.002 120.167 121.223 -0.090 0.000 2.093 79 L HA -0.270 4.052 4.340 -0.030 0.000 0.208 79 L C 1.423 178.235 176.870 -0.097 0.000 1.085 79 L CA 2.710 57.532 54.840 -0.031 0.000 0.755 79 L CB -0.565 41.525 42.059 0.052 0.000 0.904 79 L HN -0.018 8.062 8.230 -0.074 0.106 0.435 80 C N -1.999 117.213 119.300 -0.146 0.000 2.446 80 C HA -0.478 3.631 4.460 -0.585 0.000 0.277 80 C C 1.947 176.763 174.990 -0.289 0.000 1.275 80 C CA 3.858 62.703 59.018 -0.289 0.000 1.727 80 C CB 0.076 27.767 27.740 -0.081 0.000 2.010 80 C HN -0.023 8.171 8.230 -0.060 0.000 0.486 81 M N -0.020 119.500 119.600 -0.134 0.000 2.394 81 M HA -0.294 4.136 4.480 -0.084 0.000 0.264 81 M C 0.943 177.171 176.300 -0.120 0.000 1.073 81 M CA 2.696 57.938 55.300 -0.097 0.000 1.111 81 M CB 0.400 32.977 32.600 -0.038 0.000 1.401 81 M HN -0.040 8.198 8.290 -0.088 0.000 0.448 82 A N -2.292 120.464 122.820 -0.106 0.000 2.167 82 A HA -0.095 4.197 4.320 -0.047 0.000 0.214 82 A C 0.093 177.696 177.584 0.033 0.000 1.151 82 A CA 1.659 53.675 52.037 -0.035 0.000 0.735 82 A CB 0.301 19.303 19.000 0.004 0.000 0.802 82 A HN -0.142 7.794 8.150 -0.114 0.145 0.467 83 Y N -10.399 109.811 120.300 -0.150 0.000 2.926 83 Y HA 0.318 4.815 4.550 -0.247 -0.095 0.279 83 Y C -1.748 173.946 175.900 -0.344 0.000 1.035 83 Y CA -1.380 56.594 58.100 -0.211 0.000 1.268 83 Y CB 0.420 38.811 38.460 -0.116 0.000 1.392 83 Y HN -0.846 7.204 8.280 -0.304 0.048 0.585 84 N N 3.968 122.344 118.700 -0.540 0.000 2.994 84 N HA 0.177 4.573 4.740 -0.573 0.000 0.306 84 N C -0.221 174.941 175.510 -0.579 0.000 1.348 84 N CA 0.316 52.902 53.050 -0.773 0.000 1.109 84 N CB -0.180 37.317 38.487 -1.649 0.000 1.415 84 N HN -0.295 7.773 8.380 -0.519 0.000 0.529 85 D N -0.243 119.865 120.400 -0.486 0.000 2.220 85 D HA -0.345 4.162 4.640 -0.222 0.000 0.198 85 D C 1.832 177.956 176.300 -0.293 0.000 1.001 85 D CA 2.996 56.768 54.000 -0.380 0.000 0.875 85 D CB -0.650 39.893 40.800 -0.429 0.000 0.921 85 D HN 0.502 8.514 8.370 -0.467 0.078 0.454 86 F N -1.023 118.822 119.950 -0.175 0.000 2.346 86 F HA -0.263 4.252 4.527 -0.021 0.000 0.301 86 F C 1.325 177.162 175.800 0.062 0.000 1.070 86 F CA 1.898 59.839 58.000 -0.098 0.000 1.407 86 F CB -0.595 38.318 39.000 -0.146 0.000 1.072 86 F HN -0.284 7.420 8.300 -0.966 0.016 0.543 87 F N -4.025 116.001 119.950 0.127 0.000 2.746 87 F HA 0.040 4.613 4.527 0.076 0.000 0.297 87 F C 0.509 176.328 175.800 0.032 0.000 1.113 87 F CA -0.274 57.765 58.000 0.065 0.000 1.367 87 F CB -0.058 38.960 39.000 0.031 0.000 1.111 87 F HN -0.371 7.673 8.300 -0.132 0.177 0.590 88 L N -1.092 120.229 121.223 0.164 0.000 3.011 88 L HA -0.081 4.320 4.340 0.102 0.000 0.185 88 L C 0.437 177.347 176.870 0.067 0.000 1.457 88 L CA -1.038 53.855 54.840 0.088 0.000 1.482 88 L CB 0.654 42.729 42.059 0.026 0.000 2.432 88 L HN -0.214 7.917 8.230 0.109 0.165 0.546 89 E N -1.884 118.338 120.200 0.038 0.000 2.485 89 E HA 0.094 4.467 4.350 0.039 0.000 0.213 89 E C -0.901 175.711 176.600 0.020 0.000 0.923 89 E CA -0.111 56.307 56.400 0.030 0.000 1.054 89 E CB 0.915 30.628 29.700 0.022 0.000 1.077 89 E HN 0.119 8.493 8.360 0.024 0.000 0.509 90 D N -1.740 118.664 120.400 0.008 0.000 10.436 90 D HA -0.239 4.392 4.640 -0.015 0.000 0.350 90 D C -1.167 175.127 176.300 -0.009 0.000 3.107 90 D CA 0.343 54.340 54.000 -0.005 0.000 2.566 90 D CB -0.118 40.683 40.800 0.001 0.000 1.256 90 D HN -0.627 7.746 8.370 0.006 0.000 0.964 91 N N -1.785 116.906 118.700 -0.014 0.000 2.996 91 N HA -0.188 4.546 4.740 -0.010 0.000 0.164 91 N C -1.593 173.909 175.510 -0.012 0.000 1.350 91 N CA 0.618 53.662 53.050 -0.010 0.000 1.333 91 N CB -0.337 38.148 38.487 -0.003 0.000 1.033 91 N HN 0.139 8.507 8.380 -0.021 0.000 0.627 92 K N 0.000 120.390 120.400 -0.016 0.000 2.780 92 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 92 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 92 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 92 K HN 0.000 8.175 8.250 -0.019 0.064 0.543