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 2kp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEKTVKLYED THFKGYSVEL PVGDYNLSSL ISRGALNDDL SSARVPSGLR DATA SEQUENCE LEVFQHNNFK GVRDFYTSDA AELSRDNDAS SVRVSKMETT N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 E N 2.423 122.621 120.200 -0.003 0.000 2.593 2 E HA 0.250 4.596 4.350 -0.007 0.000 0.232 2 E C -1.350 175.253 176.600 0.006 0.000 1.026 2 E CA -0.569 55.829 56.400 -0.003 0.000 0.772 2 E CB -0.289 29.407 29.700 -0.008 0.000 1.310 2 E HN 0.012 8.371 8.360 -0.001 0.000 0.413 3 K N 2.302 122.708 120.400 0.010 0.000 2.498 3 K HA 0.151 4.484 4.320 0.021 0.000 0.207 3 K C -1.240 175.376 176.600 0.026 0.000 1.033 3 K CA -0.176 56.122 56.287 0.019 0.000 1.138 3 K CB 0.611 33.123 32.500 0.019 0.000 0.860 3 K HN 0.191 8.445 8.250 0.006 0.000 0.490 4 T N -6.148 108.417 114.554 0.019 0.000 2.840 4 T HA 0.229 4.603 4.350 0.039 0.000 0.317 4 T C -1.770 172.936 174.700 0.010 0.000 1.401 4 T CA -2.170 59.944 62.100 0.023 0.000 1.028 4 T CB 3.246 72.124 68.868 0.017 0.000 1.317 4 T HN -0.856 7.307 8.240 0.011 0.084 0.495 5 V N -2.749 117.173 119.914 0.012 0.000 2.427 5 V HA 0.416 4.632 4.120 0.001 -0.095 0.286 5 V C -1.161 174.912 176.094 -0.035 0.000 1.034 5 V CA -2.472 59.828 62.300 -0.000 0.000 0.893 5 V CB 0.591 32.424 31.823 0.018 0.000 0.982 5 V HN 0.321 8.526 8.190 0.025 0.000 0.452 6 K N 5.748 126.119 120.400 -0.050 0.000 2.098 6 K HA 0.311 4.727 4.320 -0.122 -0.170 0.261 6 K C -0.738 175.800 176.600 -0.104 0.000 0.987 6 K CA -1.099 55.122 56.287 -0.109 0.000 0.916 6 K CB 1.998 34.404 32.500 -0.157 0.000 1.039 6 K HN 0.260 8.492 8.250 -0.029 0.000 0.455 7 L N 1.152 122.277 121.223 -0.163 0.000 2.381 7 L HA 0.286 4.688 4.340 -0.059 -0.097 0.274 7 L C -1.384 175.397 176.870 -0.148 0.000 0.988 7 L CA -0.873 53.900 54.840 -0.111 0.000 0.824 7 L CB 1.747 43.754 42.059 -0.088 0.000 1.263 7 L HN 0.282 8.361 8.230 -0.205 0.027 0.410 8 Y N 3.212 123.506 120.300 -0.010 0.000 2.446 8 Y HA 0.362 5.090 4.550 0.036 -0.157 0.338 8 Y C 0.436 176.314 175.900 -0.037 0.000 1.055 8 Y CA -1.511 56.587 58.100 -0.004 0.000 1.101 8 Y CB 3.976 42.434 38.460 -0.004 0.000 1.221 8 Y HN 0.690 8.878 8.280 0.087 0.145 0.460 9 E N 1.264 121.605 120.200 0.234 0.000 2.216 9 E HA -0.029 4.354 4.350 0.055 0.000 0.192 9 E C -0.631 175.996 176.600 0.045 0.000 0.973 9 E CA 1.000 57.459 56.400 0.099 0.000 0.851 9 E CB 0.765 30.521 29.700 0.093 0.000 0.804 9 E HN 0.553 9.136 8.360 0.371 0.000 0.477 10 D N 1.805 122.230 120.400 0.042 0.000 2.177 10 D HA 0.200 4.822 4.640 -0.029 0.000 0.247 10 D C 0.102 176.332 176.300 -0.117 0.000 1.063 10 D CA 0.061 54.038 54.000 -0.038 0.000 0.867 10 D CB 1.867 42.642 40.800 -0.040 0.000 1.168 10 D HN -0.822 7.618 8.370 0.116 0.000 0.445 11 T N 1.273 115.761 114.554 -0.110 0.000 2.788 11 T HA -0.215 3.986 4.350 -0.247 0.000 0.333 11 T C 1.048 175.672 174.700 -0.127 0.000 1.090 11 T CA 1.571 63.576 62.100 -0.158 0.000 1.094 11 T CB 0.578 69.394 68.868 -0.087 0.000 0.999 11 T HN 0.373 8.568 8.240 -0.074 0.000 0.549 12 H N 0.812 119.685 119.070 -0.329 0.000 2.899 12 H HA -0.426 4.071 4.556 -0.099 0.000 0.282 12 H C -1.334 173.951 175.328 -0.071 0.000 1.198 12 H CA 1.938 57.888 56.048 -0.164 0.000 1.140 12 H CB -0.946 28.780 29.762 -0.061 0.000 1.317 12 H HN 0.567 8.620 8.280 -0.378 0.000 0.375 13 F N -6.251 113.566 119.950 -0.221 0.000 2.983 13 F HA -0.417 3.737 4.527 -0.623 0.000 0.288 13 F C -1.083 174.022 175.800 -1.158 0.000 0.980 13 F CA 1.570 59.190 58.000 -0.634 0.000 0.965 13 F CB -2.923 35.930 39.000 -0.244 0.000 0.967 13 F HN -0.597 7.214 8.300 -0.755 0.036 0.800 14 K N 0.088 120.074 120.400 -0.690 0.000 2.185 14 K HA 0.133 4.206 4.320 -0.412 0.000 0.240 14 K C -0.161 176.250 176.600 -0.316 0.000 0.983 14 K CA -0.437 55.586 56.287 -0.440 0.000 0.873 14 K CB 2.823 35.221 32.500 -0.171 0.000 1.118 14 K HN -0.137 7.722 8.250 -0.477 0.104 0.441 15 G N 0.751 109.522 108.800 -0.049 0.000 2.520 15 G HA2 -0.341 3.699 3.960 0.133 0.000 0.248 15 G HA3 -0.341 3.734 3.960 0.191 0.000 0.248 15 G C -1.996 173.148 174.900 0.408 0.000 1.161 15 G CA 0.034 45.236 45.100 0.169 0.000 0.946 15 G HN -0.010 8.243 8.290 -0.062 0.000 0.565 16 Y N 5.069 125.581 120.300 0.354 0.000 2.364 16 Y HA 0.264 4.980 4.550 0.276 0.000 0.340 16 Y C -1.665 174.235 175.900 0.001 0.000 0.975 16 Y CA -0.928 57.316 58.100 0.240 0.000 1.089 16 Y CB 2.956 41.467 38.460 0.085 0.000 1.192 16 Y HN -0.335 8.459 8.280 0.476 -0.230 0.454 17 S N 5.933 121.256 115.700 -0.628 0.000 2.541 17 S HA 0.535 4.643 4.470 -0.978 -0.225 0.283 17 S C -1.530 172.873 174.600 -0.329 0.000 1.196 17 S CA -1.573 56.069 58.200 -0.930 0.000 1.062 17 S CB 1.857 64.250 63.200 -1.344 0.000 1.009 17 S HN 0.231 8.051 8.310 -0.816 0.000 0.502 18 V N 2.525 122.327 119.914 -0.187 0.000 2.483 18 V HA 0.324 4.463 4.120 0.032 0.000 0.297 18 V C -2.210 173.822 176.094 -0.103 0.000 1.027 18 V CA -2.304 59.969 62.300 -0.045 0.000 0.855 18 V CB 2.209 34.035 31.823 0.004 0.000 0.995 18 V HN 0.404 8.392 8.190 -0.263 0.045 0.424 19 E N 7.941 128.095 120.200 -0.076 0.000 2.207 19 E HA 0.677 5.199 4.350 -0.085 -0.223 0.270 19 E C -1.420 175.146 176.600 -0.057 0.000 0.927 19 E CA -1.864 54.493 56.400 -0.071 0.000 0.799 19 E CB 2.593 32.260 29.700 -0.056 0.000 1.172 19 E HN 0.059 8.392 8.360 -0.045 0.000 0.404 20 L N -2.726 118.465 121.223 -0.054 0.000 2.393 20 L HA 0.675 5.021 4.340 0.009 0.000 0.260 20 L C -2.437 174.489 176.870 0.093 0.000 1.002 20 L CA -3.714 51.118 54.840 -0.014 0.000 0.818 20 L CB 0.753 42.681 42.059 -0.219 0.000 1.369 20 L HN -0.375 7.826 8.230 -0.049 0.000 0.412 21 P HA 0.035 4.513 4.420 0.098 0.000 0.272 21 P C -0.703 176.711 177.300 0.189 0.000 1.240 21 P CA -1.105 62.081 63.100 0.143 0.000 0.791 21 P CB 0.727 32.498 31.700 0.119 0.000 0.978 22 V N 0.499 120.487 119.914 0.123 0.000 2.583 22 V HA -0.409 3.886 4.120 0.137 -0.092 0.302 22 V C 0.318 176.464 176.094 0.088 0.000 1.033 22 V CA 0.936 63.303 62.300 0.112 0.000 1.194 22 V CB -0.487 31.378 31.823 0.071 0.000 0.879 22 V HN 0.323 8.568 8.190 0.092 0.000 0.482 23 G N 8.064 116.920 108.800 0.093 0.000 2.320 23 G HA2 -0.035 3.897 3.960 -0.048 0.000 0.297 23 G HA3 -0.035 3.806 3.960 -0.198 0.000 0.297 23 G C -3.470 171.368 174.900 -0.104 0.000 1.344 23 G CA -0.241 44.817 45.100 -0.070 0.000 0.851 23 G HN 0.280 8.557 8.290 0.164 0.111 0.567 24 D N -1.216 119.026 120.400 -0.264 0.000 2.248 24 D HA 0.714 5.599 4.640 0.184 -0.135 0.246 24 D C -1.064 175.024 176.300 -0.354 0.000 1.027 24 D CA -1.211 52.740 54.000 -0.081 0.000 0.853 24 D CB 2.168 43.010 40.800 0.071 0.000 1.243 24 D HN 0.002 8.198 8.370 -0.289 0.000 0.462 25 Y N -0.881 119.521 120.300 0.170 0.000 2.499 25 Y HA 0.104 4.716 4.550 0.103 0.000 0.347 25 Y C -1.415 174.575 175.900 0.150 0.000 0.987 25 Y CA -1.149 57.028 58.100 0.129 0.000 1.044 25 Y CB 3.116 41.636 38.460 0.099 0.000 1.245 25 Y HN 0.339 8.903 8.280 0.474 0.000 0.461 26 N N -0.096 118.757 118.700 0.254 0.000 2.604 26 N HA 0.310 5.175 4.740 0.209 0.000 0.297 26 N C 0.181 175.785 175.510 0.156 0.000 1.266 26 N CA -1.151 52.012 53.050 0.188 0.000 0.961 26 N CB 3.316 41.880 38.487 0.130 0.000 1.166 26 N HN -0.183 8.337 8.380 0.233 0.000 0.601 27 L N 0.186 121.478 121.223 0.115 0.000 2.042 27 L HA -0.309 4.180 4.340 0.084 -0.098 0.210 27 L C 1.496 178.408 176.870 0.071 0.000 1.076 27 L CA 3.742 58.632 54.840 0.083 0.000 0.749 27 L CB 0.161 42.256 42.059 0.060 0.000 0.893 27 L HN 0.698 8.994 8.230 0.110 0.000 0.432 28 S N -2.355 113.387 115.700 0.070 0.000 2.428 28 S HA -0.207 4.290 4.470 0.045 0.000 0.230 28 S C 1.590 176.233 174.600 0.072 0.000 1.014 28 S CA 3.117 61.352 58.200 0.058 0.000 0.957 28 S CB -0.564 62.666 63.200 0.050 0.000 0.784 28 S HN 0.167 8.515 8.310 0.074 0.006 0.499 29 S N 2.611 118.376 115.700 0.109 0.000 2.436 29 S HA -0.163 4.383 4.470 0.126 0.000 0.228 29 S C 1.419 176.084 174.600 0.108 0.000 1.014 29 S CA 2.921 61.211 58.200 0.149 0.000 0.950 29 S CB -0.341 63.017 63.200 0.263 0.000 0.784 29 S HN -0.859 7.374 8.310 0.120 0.148 0.504 30 L N 1.311 122.583 121.223 0.081 0.000 2.017 30 L HA -0.350 3.977 4.340 -0.022 0.000 0.208 30 L C 2.172 179.044 176.870 0.004 0.000 1.073 30 L CA 3.531 58.383 54.840 0.021 0.000 0.745 30 L CB -0.013 42.064 42.059 0.029 0.000 0.894 30 L HN -0.283 7.881 8.230 0.099 0.125 0.432 31 I N -2.617 117.963 120.570 0.017 0.000 2.493 31 I HA -0.507 3.847 4.170 -0.003 -0.186 0.254 31 I C 1.595 177.715 176.117 0.004 0.000 1.160 31 I CA 3.217 64.520 61.300 0.006 0.000 1.445 31 I CB -0.508 37.499 38.000 0.011 0.000 1.086 31 I HN -0.661 7.567 8.210 0.031 0.000 0.433 32 S N -0.902 114.810 115.700 0.020 0.000 2.402 32 S HA -0.300 4.180 4.470 0.018 0.000 0.233 32 S C 1.334 175.936 174.600 0.005 0.000 1.030 32 S CA 2.629 60.843 58.200 0.023 0.000 1.003 32 S CB -0.192 63.040 63.200 0.053 0.000 0.813 32 S HN -0.530 7.670 8.310 0.034 0.130 0.477 33 R N -2.266 118.226 120.500 -0.012 0.000 2.210 33 R HA 0.051 4.378 4.340 -0.022 0.000 0.203 33 R C -0.160 176.113 176.300 -0.045 0.000 1.010 33 R CA 0.238 56.318 56.100 -0.033 0.000 1.008 33 R CB 0.788 31.049 30.300 -0.066 0.000 0.923 33 R HN -0.729 7.512 8.270 -0.013 0.021 0.469 34 G N -2.388 106.388 108.800 -0.040 0.000 2.337 34 G HA2 -0.227 3.747 3.960 -0.044 0.000 0.134 34 G HA3 -0.227 3.686 3.960 -0.077 0.000 0.134 34 G C -1.684 173.193 174.900 -0.038 0.000 1.052 34 G CA -0.466 44.604 45.100 -0.051 0.000 0.737 34 G HN -0.708 7.397 8.290 -0.028 0.168 0.485 35 A N -0.307 122.498 122.820 -0.024 0.000 2.465 35 A HA 0.239 4.553 4.320 -0.008 0.000 0.292 35 A C -2.146 175.434 177.584 -0.006 0.000 1.041 35 A CA -0.638 51.391 52.037 -0.014 0.000 0.718 35 A CB 2.827 21.816 19.000 -0.018 0.000 1.266 35 A HN -0.727 7.410 8.150 -0.022 0.000 0.403 36 L N 3.327 124.550 121.223 -0.001 0.000 2.426 36 L HA 0.133 4.477 4.340 0.007 0.000 0.271 36 L C 1.204 178.079 176.870 0.008 0.000 1.169 36 L CA -0.246 54.597 54.840 0.005 0.000 0.836 36 L CB 1.522 43.583 42.059 0.004 0.000 1.112 36 L HN 0.352 8.582 8.230 -0.000 0.000 0.465 37 N N 1.404 120.114 118.700 0.016 0.000 2.192 37 N HA -0.353 4.403 4.740 0.027 0.000 0.188 37 N C -1.079 174.442 175.510 0.018 0.000 1.013 37 N CA 2.355 55.420 53.050 0.024 0.000 0.863 37 N CB 0.145 38.653 38.487 0.034 0.000 0.990 37 N HN 0.326 8.717 8.380 0.018 0.000 0.430 38 D N -5.593 114.815 120.400 0.012 0.000 2.483 38 D HA 0.168 4.832 4.640 0.009 -0.018 0.281 38 D C -1.313 174.989 176.300 0.003 0.000 1.174 38 D CA -0.857 53.148 54.000 0.009 0.000 0.938 38 D CB -0.251 40.555 40.800 0.010 0.000 1.002 38 D HN -0.257 8.091 8.370 0.011 0.029 0.501 39 D N 0.842 121.242 120.400 0.000 0.000 1.769 39 D HA -0.070 4.569 4.640 -0.002 0.000 0.521 39 D C -0.576 175.722 176.300 -0.004 0.000 0.976 39 D CA 0.959 54.958 54.000 -0.000 0.000 1.053 39 D CB 1.151 41.953 40.800 0.004 0.000 1.746 39 D HN -0.174 8.195 8.370 -0.001 0.000 0.532 40 L N 0.732 121.951 121.223 -0.006 0.000 2.578 40 L HA -0.243 4.191 4.340 0.005 -0.091 0.279 40 L C -0.385 176.464 176.870 -0.035 0.000 1.227 40 L CA 1.450 56.283 54.840 -0.013 0.000 0.900 40 L CB -0.166 41.880 42.059 -0.023 0.000 1.144 40 L HN -0.305 7.922 8.230 -0.005 0.000 0.496 41 S N 2.001 117.673 115.700 -0.046 0.000 2.787 41 S HA 0.231 4.649 4.470 -0.086 0.000 0.255 41 S C -1.018 173.487 174.600 -0.159 0.000 1.051 41 S CA -0.078 58.070 58.200 -0.088 0.000 1.124 41 S CB 1.499 64.654 63.200 -0.074 0.000 1.104 41 S HN 0.288 8.585 8.310 -0.022 0.000 0.623 42 S N 0.234 115.850 115.700 -0.140 0.000 2.625 42 S HA 0.458 4.849 4.470 -0.365 -0.140 0.271 42 S C -2.215 172.325 174.600 -0.099 0.000 1.161 42 S CA -0.274 57.782 58.200 -0.241 0.000 0.820 42 S CB 3.670 66.665 63.200 -0.342 0.000 1.137 42 S HN -0.273 7.996 8.310 -0.069 0.000 0.470 43 A N 0.266 123.041 122.820 -0.074 0.000 2.547 43 A HA 0.214 4.676 4.320 0.069 -0.101 0.300 43 A C -3.096 174.607 177.584 0.198 0.000 1.061 43 A CA 0.194 52.255 52.037 0.039 0.000 0.808 43 A CB 3.052 22.004 19.000 -0.080 0.000 1.304 43 A HN 0.847 8.874 8.150 -0.204 0.000 0.393 44 R N 3.002 123.630 120.500 0.213 0.000 2.312 44 R HA 0.542 5.033 4.340 0.251 0.000 0.311 44 R C -2.192 174.141 176.300 0.054 0.000 1.004 44 R CA -0.653 55.547 56.100 0.165 0.000 0.902 44 R CB 2.371 32.720 30.300 0.081 0.000 1.073 44 R HN 0.214 8.448 8.270 0.131 0.114 0.457 45 V N 6.272 126.213 119.914 0.045 0.000 2.763 45 V HA 0.419 4.554 4.120 0.024 0.000 0.257 45 V C -2.994 173.120 176.094 0.032 0.000 0.906 45 V CA -4.269 58.052 62.300 0.035 0.000 0.894 45 V CB 3.200 35.053 31.823 0.051 0.000 1.052 45 V HN 0.393 8.617 8.190 0.055 0.000 0.491 46 P HA 0.236 4.658 4.420 0.004 0.000 0.274 46 P C -0.530 176.781 177.300 0.020 0.000 1.260 46 P CA -1.162 61.942 63.100 0.006 0.000 0.793 46 P CB 1.180 32.873 31.700 -0.012 0.000 1.048 47 S N 0.561 116.272 115.700 0.017 0.000 2.575 47 S HA -0.314 4.175 4.470 0.032 0.000 0.295 47 S C 1.048 175.660 174.600 0.021 0.000 1.267 47 S CA 2.103 60.317 58.200 0.023 0.000 1.074 47 S CB -0.108 63.102 63.200 0.017 0.000 0.829 47 S HN 0.289 8.605 8.310 0.010 0.000 0.497 48 G N 3.464 112.281 108.800 0.028 0.000 2.184 48 G HA2 -0.104 3.935 3.960 0.026 0.000 0.206 48 G HA3 -0.104 3.984 3.960 0.021 -0.116 0.206 48 G C -1.794 173.126 174.900 0.033 0.000 0.995 48 G CA -0.231 44.885 45.100 0.026 0.000 0.651 48 G HN 0.419 8.729 8.290 0.033 0.000 0.511 49 L N -0.583 120.664 121.223 0.040 0.000 2.410 49 L HA 0.398 4.886 4.340 0.049 -0.119 0.270 49 L C -2.321 174.589 176.870 0.066 0.000 0.983 49 L CA -0.770 54.100 54.840 0.049 0.000 0.822 49 L CB 3.208 45.292 42.059 0.043 0.000 1.285 49 L HN -0.692 7.510 8.230 0.041 0.053 0.409 50 R N 3.298 123.843 120.500 0.075 0.000 2.534 50 R HA 0.316 4.717 4.340 0.103 0.000 0.301 50 R C -2.426 173.937 176.300 0.105 0.000 0.961 50 R CA -1.541 54.614 56.100 0.093 0.000 0.871 50 R CB 3.380 33.730 30.300 0.084 0.000 1.170 50 R HN 0.872 9.065 8.270 0.071 0.120 0.446 51 L N 0.521 121.815 121.223 0.117 0.000 2.376 51 L HA 0.836 5.360 4.340 0.114 -0.115 0.258 51 L C -2.060 174.860 176.870 0.083 0.000 1.013 51 L CA -1.208 53.693 54.840 0.103 0.000 0.822 51 L CB 3.923 46.030 42.059 0.080 0.000 1.388 51 L HN 0.498 8.810 8.230 0.135 0.000 0.413 52 E N 0.254 120.442 120.200 -0.020 0.000 2.260 52 E HA 0.357 4.710 4.350 -0.103 -0.065 0.266 52 E C -1.647 174.502 176.600 -0.751 0.000 0.887 52 E CA -0.990 55.261 56.400 -0.248 0.000 0.777 52 E CB 3.398 33.022 29.700 -0.126 0.000 1.205 52 E HN 0.229 8.474 8.360 0.006 0.119 0.414 53 V N 3.087 122.643 119.914 -0.597 0.000 2.607 53 V HA -0.050 3.775 4.120 -0.491 0.000 0.289 53 V C -1.285 174.332 176.094 -0.794 0.000 1.053 53 V CA -0.035 61.928 62.300 -0.560 0.000 0.996 53 V CB 0.985 32.696 31.823 -0.186 0.000 0.995 53 V HN 0.202 8.114 8.190 -0.337 0.076 0.476 54 F N 4.325 124.229 119.950 -0.076 0.000 2.552 54 F HA 0.499 4.918 4.527 -0.180 0.000 0.369 54 F C 0.322 176.077 175.800 -0.075 0.000 1.112 54 F CA -1.840 56.057 58.000 -0.172 0.000 1.129 54 F CB -0.408 38.343 39.000 -0.415 0.000 1.360 54 F HN 0.595 8.766 8.300 -0.215 0.000 0.473 55 Q N 3.378 123.233 119.800 0.091 0.000 2.077 55 Q HA -0.295 4.282 4.340 0.095 -0.180 0.206 55 Q C 0.536 176.683 176.000 0.244 0.000 0.989 55 Q CA 3.100 58.980 55.803 0.128 0.000 0.853 55 Q CB 0.142 28.938 28.738 0.097 0.000 0.907 55 Q HN 0.615 8.907 8.270 0.037 0.000 0.418 56 H N -0.762 118.322 119.070 0.023 0.000 2.509 56 H HA 0.025 4.592 4.556 0.019 0.000 0.359 56 H C -0.856 174.473 175.328 0.003 0.000 1.253 56 H CA -0.158 55.898 56.048 0.013 0.000 1.373 56 H CB 1.612 31.378 29.762 0.007 0.000 1.555 56 H HN -0.151 8.258 8.280 0.215 0.000 0.586 57 N N -1.255 117.499 118.700 0.091 0.000 2.477 57 N HA -0.018 4.768 4.740 0.075 0.000 0.284 57 N C 0.828 176.396 175.510 0.097 0.000 1.182 57 N CA -0.437 52.656 53.050 0.072 0.000 0.949 57 N CB 2.088 40.603 38.487 0.045 0.000 1.204 57 N HN -0.093 8.300 8.380 0.021 0.000 0.526 58 N N -1.089 117.697 118.700 0.143 0.000 2.753 58 N HA -0.333 4.508 4.740 0.167 0.000 0.251 58 N C -1.193 174.476 175.510 0.265 0.000 1.097 58 N CA 1.208 54.359 53.050 0.168 0.000 0.786 58 N CB -0.339 38.202 38.487 0.090 0.000 1.137 58 N HN 0.446 8.916 8.380 0.151 0.000 0.566 59 F N -6.464 113.443 119.950 -0.073 0.000 2.891 59 F HA -0.428 4.027 4.527 -0.119 0.000 0.272 59 F C 0.319 176.111 175.800 -0.013 0.000 1.004 59 F CA 0.905 58.841 58.000 -0.106 0.000 0.938 59 F CB -2.082 36.795 39.000 -0.204 0.000 0.939 59 F HN 0.235 8.574 8.300 0.158 0.056 0.833 60 K N -0.149 120.337 120.400 0.145 0.000 1.977 60 K HA -0.325 4.070 4.320 0.124 0.000 0.218 60 K C 0.942 177.603 176.600 0.103 0.000 1.051 60 K CA 2.772 59.143 56.287 0.140 0.000 0.953 60 K CB 0.338 32.973 32.500 0.225 0.000 0.727 60 K HN -0.404 7.928 8.250 0.137 0.000 0.445 61 G N -4.690 104.148 108.800 0.064 0.000 4.032 61 G HA2 -0.014 3.987 3.960 0.068 0.000 0.209 61 G HA3 -0.014 3.964 3.960 0.030 0.000 0.209 61 G C -1.802 173.103 174.900 0.008 0.000 1.510 61 G CA -0.216 44.908 45.100 0.041 0.000 0.955 61 G HN -0.122 8.196 8.290 0.047 0.000 0.583 62 V N 4.123 123.989 119.914 -0.079 0.000 2.450 62 V HA -0.093 3.999 4.120 -0.046 0.000 0.281 62 V C -1.656 174.418 176.094 -0.034 0.000 1.019 62 V CA 0.074 62.314 62.300 -0.101 0.000 1.062 62 V CB 0.365 32.040 31.823 -0.248 0.000 0.979 62 V HN -0.143 7.965 8.190 -0.136 0.000 0.477 63 R N 6.374 126.903 120.500 0.049 0.000 2.837 63 R HA 0.406 4.836 4.340 0.149 0.000 0.271 63 R C -1.613 174.725 176.300 0.062 0.000 0.993 63 R CA -1.613 54.572 56.100 0.143 0.000 0.931 63 R CB 3.256 33.746 30.300 0.317 0.000 1.206 63 R HN -0.261 8.041 8.270 0.052 0.000 0.474 64 D N 0.621 120.993 120.400 -0.045 0.000 2.527 64 D HA 0.394 4.885 4.640 -0.249 0.000 0.233 64 D C -1.549 174.667 176.300 -0.140 0.000 1.063 64 D CA -0.305 53.579 54.000 -0.192 0.000 0.880 64 D CB 4.378 45.033 40.800 -0.241 0.000 1.457 64 D HN 0.539 8.838 8.370 -0.119 0.000 0.475 65 F N -2.961 116.874 119.950 -0.191 0.000 2.547 65 F HA 0.316 4.769 4.527 -0.124 0.000 0.316 65 F C -2.258 173.414 175.800 -0.213 0.000 1.121 65 F CA -1.828 56.084 58.000 -0.147 0.000 0.911 65 F CB 2.556 41.506 39.000 -0.082 0.000 1.179 65 F HN -0.029 7.590 8.300 -1.135 0.000 0.443 66 Y N 2.085 122.419 120.300 0.055 0.000 2.442 66 Y HA 0.285 4.836 4.550 0.003 0.000 0.344 66 Y C -0.891 175.052 175.900 0.071 0.000 0.976 66 Y CA -0.224 57.887 58.100 0.018 0.000 1.040 66 Y CB 5.062 43.496 38.460 -0.044 0.000 1.228 66 Y HN 0.665 9.070 8.280 0.208 0.000 0.451 67 T N -0.763 113.967 114.554 0.293 0.000 3.399 67 T HA 0.328 4.776 4.350 0.164 0.000 0.305 67 T C -1.336 173.462 174.700 0.162 0.000 0.983 67 T CA -1.457 60.755 62.100 0.188 0.000 0.967 67 T CB 0.763 69.719 68.868 0.145 0.000 1.186 67 T HN 0.133 8.573 8.240 0.334 0.000 0.504 68 S N -0.900 114.922 115.700 0.203 0.000 2.596 68 S HA 0.189 4.852 4.470 0.099 -0.133 0.270 68 S C -1.390 173.272 174.600 0.103 0.000 1.155 68 S CA -1.445 56.839 58.200 0.140 0.000 0.827 68 S CB 2.420 65.708 63.200 0.145 0.000 1.130 68 S HN -0.743 7.746 8.310 0.299 0.000 0.467 69 D N -0.961 119.493 120.400 0.090 0.000 2.455 69 D HA -0.287 4.574 4.640 0.165 -0.122 0.265 69 D C -0.925 175.442 176.300 0.111 0.000 1.284 69 D CA 0.725 54.815 54.000 0.149 0.000 0.944 69 D CB -0.829 40.056 40.800 0.141 0.000 1.121 69 D HN 0.004 8.418 8.370 0.074 0.000 0.525 70 A N 3.376 126.156 122.820 -0.066 0.000 2.287 70 A HA 0.323 4.504 4.320 -0.233 0.000 0.317 70 A C -1.812 175.541 177.584 -0.386 0.000 1.220 70 A CA -1.142 50.684 52.037 -0.352 0.000 0.835 70 A CB 2.117 20.494 19.000 -1.039 0.000 1.180 70 A HN 0.094 8.224 8.150 -0.033 0.000 0.500 71 A N 2.571 125.153 122.820 -0.398 0.000 2.507 71 A HA 0.315 4.131 4.320 -0.840 0.000 0.270 71 A C -0.853 176.523 177.584 -0.346 0.000 1.318 71 A CA -0.344 51.353 52.037 -0.567 0.000 0.924 71 A CB 0.463 19.119 19.000 -0.572 0.000 1.061 71 A HN 0.528 8.520 8.150 -0.264 0.000 0.516 72 E N -2.207 117.823 120.200 -0.282 0.000 2.670 72 E HA 0.032 4.448 4.350 -0.165 -0.165 0.349 72 E C -1.757 174.754 176.600 -0.149 0.000 0.918 72 E CA -0.341 55.953 56.400 -0.176 0.000 0.774 72 E CB 1.693 31.325 29.700 -0.114 0.000 1.409 72 E HN -0.446 7.615 8.360 -0.342 0.093 0.397 73 L N 4.234 125.379 121.223 -0.130 0.000 2.473 73 L HA -0.244 4.022 4.340 -0.123 0.000 0.280 73 L C 0.277 177.152 176.870 0.008 0.000 1.266 73 L CA 0.992 55.785 54.840 -0.077 0.000 0.824 73 L CB 0.621 42.643 42.059 -0.061 0.000 1.091 73 L HN 0.280 8.432 8.230 -0.129 0.000 0.534 74 S N -0.986 114.746 115.700 0.055 0.000 2.378 74 S HA -0.301 4.200 4.470 0.052 0.000 0.221 74 S C 0.380 174.977 174.600 -0.005 0.000 1.037 74 S CA 2.710 60.926 58.200 0.027 0.000 1.069 74 S CB 0.166 63.352 63.200 -0.024 0.000 1.006 74 S HN -0.002 8.342 8.310 0.057 0.000 0.423 75 R N 1.538 122.033 120.500 -0.008 0.000 2.294 75 R HA -0.001 4.334 4.340 -0.008 0.000 0.319 75 R C -1.615 174.683 176.300 -0.004 0.000 0.984 75 R CA -0.728 55.370 56.100 -0.004 0.000 0.861 75 R CB 1.201 31.507 30.300 0.010 0.000 1.104 75 R HN -0.083 8.182 8.270 -0.007 0.000 0.451 76 D N 6.248 126.644 120.400 -0.007 0.000 2.479 76 D HA -0.201 4.428 4.640 -0.019 0.000 0.257 76 D C -0.590 175.707 176.300 -0.004 0.000 1.230 76 D CA 1.669 55.662 54.000 -0.011 0.000 0.912 76 D CB 0.357 41.150 40.800 -0.011 0.000 1.130 76 D HN 0.267 8.633 8.370 -0.008 0.000 0.515 77 N N -0.762 117.934 118.700 -0.006 0.000 2.671 77 N HA -0.441 4.305 4.740 -0.002 -0.007 0.261 77 N C -1.641 173.875 175.510 0.010 0.000 1.053 77 N CA 1.151 54.201 53.050 -0.000 0.000 0.732 77 N CB -0.881 37.605 38.487 -0.001 0.000 0.887 77 N HN 0.363 8.735 8.380 -0.014 0.000 0.546 78 D N -3.241 117.168 120.400 0.015 0.000 3.117 78 D HA 0.069 4.728 4.640 0.031 0.000 0.241 78 D C -2.114 174.210 176.300 0.040 0.000 1.385 78 D CA 0.569 54.588 54.000 0.032 0.000 0.855 78 D CB 1.479 42.305 40.800 0.043 0.000 1.498 78 D HN -0.460 7.915 8.370 0.008 0.000 0.584 79 A N 2.606 125.448 122.820 0.037 0.000 2.842 79 A HA 0.411 4.760 4.320 0.049 0.000 0.339 79 A C -1.595 176.029 177.584 0.067 0.000 1.177 79 A CA -1.517 50.545 52.037 0.043 0.000 0.797 79 A CB 0.977 19.986 19.000 0.016 0.000 1.094 79 A HN 0.163 8.224 8.150 0.030 0.108 0.474 80 S N 4.053 119.806 115.700 0.089 0.000 2.398 80 S HA -0.347 4.165 4.470 0.071 0.000 0.220 80 S C 0.033 174.712 174.600 0.130 0.000 1.038 80 S CA 3.209 61.465 58.200 0.094 0.000 1.080 80 S CB 0.570 63.827 63.200 0.094 0.000 1.039 80 S HN 0.231 8.473 8.310 0.100 0.127 0.419 81 S N -3.197 112.617 115.700 0.189 0.000 2.600 81 S HA 0.508 5.200 4.470 0.247 -0.074 0.300 81 S C -2.000 172.837 174.600 0.395 0.000 1.087 81 S CA -1.400 56.972 58.200 0.288 0.000 0.965 81 S CB 2.022 65.400 63.200 0.296 0.000 1.089 81 S HN -0.432 7.994 8.310 0.193 0.000 0.496 82 V N -3.830 116.334 119.914 0.418 0.000 3.130 82 V HA 0.906 5.171 4.120 0.017 -0.135 0.310 82 V C -1.912 174.451 176.094 0.448 0.000 1.158 82 V CA -2.752 59.709 62.300 0.269 0.000 1.029 82 V CB 3.733 35.625 31.823 0.116 0.000 1.057 82 V HN 0.606 9.051 8.190 0.425 0.000 0.436 83 R N 0.121 120.791 120.500 0.284 0.000 2.628 83 R HA 0.632 5.361 4.340 0.429 -0.132 0.288 83 R C -1.579 174.863 176.300 0.237 0.000 0.980 83 R CA -1.146 55.174 56.100 0.366 0.000 0.891 83 R CB 4.030 34.623 30.300 0.488 0.000 1.188 83 R HN 0.333 8.622 8.270 0.031 0.000 0.450 84 V N 0.908 120.979 119.914 0.261 0.000 2.760 84 V HA 0.840 5.160 4.120 0.148 -0.112 0.309 84 V C -2.190 174.000 176.094 0.160 0.000 1.077 84 V CA -2.416 60.000 62.300 0.194 0.000 0.910 84 V CB 2.960 34.907 31.823 0.207 0.000 1.008 84 V HN 0.689 9.059 8.190 0.299 0.000 0.424 85 S N 4.242 120.013 115.700 0.118 0.000 2.611 85 S HA 0.266 4.790 4.470 0.091 0.000 0.268 85 S C -2.210 172.433 174.600 0.072 0.000 1.156 85 S CA -0.350 57.906 58.200 0.092 0.000 0.817 85 S CB 3.536 66.789 63.200 0.089 0.000 1.122 85 S HN 0.757 9.133 8.310 0.109 0.000 0.466 86 K N 1.069 121.503 120.400 0.057 0.000 2.293 86 K HA 0.266 4.715 4.320 0.047 -0.101 0.267 86 K C -0.514 176.110 176.600 0.041 0.000 1.010 86 K CA -0.987 55.328 56.287 0.046 0.000 0.875 86 K CB 0.581 33.104 32.500 0.037 0.000 1.106 86 K HN 0.404 8.687 8.250 0.055 0.000 0.450 87 M N 4.040 123.664 119.600 0.040 0.000 2.066 87 M HA -0.260 4.242 4.480 0.036 0.000 0.259 87 M C -0.028 176.288 176.300 0.026 0.000 1.074 87 M CA 3.275 58.596 55.300 0.035 0.000 1.114 87 M CB 0.364 32.986 32.600 0.037 0.000 1.306 87 M HN 0.435 8.726 8.290 0.043 0.025 0.411 88 E N -4.879 115.335 120.200 0.024 0.000 2.968 88 E HA 0.146 4.506 4.350 0.017 0.000 0.202 88 E C -1.302 175.308 176.600 0.017 0.000 0.979 88 E CA -1.081 55.330 56.400 0.018 0.000 1.192 88 E CB 0.160 29.870 29.700 0.016 0.000 1.059 88 E HN -0.123 8.150 8.360 0.026 0.102 0.470 89 T N -1.642 112.924 114.554 0.020 0.000 0.541 89 T HA -0.376 3.986 4.350 0.020 0.000 0.774 89 T C -1.656 173.053 174.700 0.014 0.000 0.992 89 T CA 1.565 63.676 62.100 0.017 0.000 4.077 89 T CB -0.729 68.149 68.868 0.015 0.000 2.303 89 T HN -0.559 7.695 8.240 0.023 0.000 0.398 90 T N -5.009 109.551 114.554 0.011 0.000 3.041 90 T HA 0.145 4.499 4.350 0.007 0.000 0.321 90 T C -1.720 172.984 174.700 0.005 0.000 1.184 90 T CA -0.958 61.146 62.100 0.007 0.000 1.050 90 T CB 2.678 71.549 68.868 0.005 0.000 1.159 90 T HN -0.245 8.002 8.240 0.011 0.000 0.469 91 N N 0.000 118.702 118.700 0.004 0.000 1.763 91 N HA 0.000 4.742 4.740 0.004 0.000 0.220 91 N CA 0.000 53.052 53.050 0.003 0.000 0.885 91 N CB 0.000 38.489 38.487 0.003 0.000 1.341 91 N HN 0.000 8.382 8.380 0.004 0.000 0.667