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 2ecv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS GILVNVKEEV TCPICLELLT QPLSLDCGHS FCQACLTANH DATA SEQUENCE KKSMLDKGES SCPVCRISYQ PENIRPNRHV ANIVE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.325 116.025 115.700 0.000 0.000 2.536 2 S HA 0.422 4.892 4.470 0.000 0.000 0.271 2 S C -1.207 173.393 174.600 0.000 0.000 1.134 2 S CA 0.064 58.264 58.200 0.000 0.000 0.897 2 S CB 1.658 64.858 63.200 -0.000 0.000 1.094 2 S HN -0.336 7.974 8.310 0.000 0.000 0.473 3 S N 2.007 117.707 115.700 0.000 0.000 2.563 3 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 3 S C -1.132 173.468 174.600 0.000 0.000 1.155 3 S CA 0.667 58.867 58.200 0.000 0.000 0.928 3 S CB 0.815 64.015 63.200 0.000 0.000 1.107 3 S HN 0.243 8.553 8.310 0.000 0.000 0.462 4 G N 3.228 112.028 108.800 -0.000 0.000 2.258 4 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.182 4 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.182 4 G C -0.833 174.067 174.900 -0.000 0.000 1.790 4 G CA -0.345 44.755 45.100 -0.000 0.000 1.128 4 G HN -0.021 8.269 8.290 -0.000 0.000 0.606 5 S N 4.431 120.131 115.700 -0.000 0.000 2.921 5 S HA 0.183 4.653 4.470 -0.000 0.000 0.244 5 S C -0.235 174.365 174.600 -0.000 0.000 1.291 5 S CA -0.953 57.247 58.200 -0.000 0.000 1.010 5 S CB 0.113 63.312 63.200 -0.000 0.000 1.255 5 S HN -0.110 8.200 8.310 -0.000 0.000 0.492 6 S N 4.378 120.078 115.700 -0.000 0.000 2.429 6 S HA 0.174 4.644 4.470 -0.000 0.000 0.302 6 S C 0.693 175.292 174.600 -0.001 0.000 1.115 6 S CA -0.337 57.863 58.200 -0.000 0.000 1.095 6 S CB 1.021 64.220 63.200 -0.000 0.000 0.987 6 S HN -0.198 8.112 8.310 -0.000 0.000 0.474 7 G N 2.995 111.795 108.800 -0.001 0.000 2.664 7 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.242 7 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.242 7 G C -0.347 174.552 174.900 -0.001 0.000 1.225 7 G CA -0.733 44.367 45.100 -0.001 0.000 0.849 7 G HN 0.077 8.367 8.290 -0.001 0.000 0.581 8 M N 0.279 119.878 119.600 -0.001 0.000 2.255 8 M HA -0.163 4.316 4.480 -0.001 0.000 0.356 8 M C 1.106 177.406 176.300 -0.001 0.000 1.338 8 M CA 0.492 55.791 55.300 -0.001 0.000 0.962 8 M CB 0.185 32.784 32.600 -0.001 0.000 1.877 8 M HN -0.023 8.266 8.290 -0.001 0.000 0.463 9 A N 6.547 129.366 122.820 -0.001 0.000 3.033 9 A HA 0.075 4.394 4.320 -0.001 0.000 0.250 9 A C -0.324 177.260 177.584 -0.001 0.000 1.633 9 A CA -0.333 51.704 52.037 -0.001 0.000 1.290 9 A CB -1.511 17.489 19.000 -0.001 0.000 1.048 9 A HN 0.537 8.687 8.150 -0.001 0.000 0.648 10 S N 1.958 117.657 115.700 -0.001 0.000 3.965 10 S HA 0.003 4.472 4.470 -0.001 0.000 0.195 10 S C 0.585 175.184 174.600 -0.001 0.000 1.449 10 S CA 0.109 58.309 58.200 -0.001 0.000 0.965 10 S CB -0.797 62.402 63.200 -0.001 0.000 1.459 10 S HN -0.425 7.786 8.310 -0.001 0.099 0.476 11 G N 1.272 110.071 108.800 -0.001 0.000 2.882 11 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.206 11 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.206 11 G C -0.420 174.479 174.900 -0.002 0.000 1.155 11 G CA -0.050 45.049 45.100 -0.002 0.000 0.800 11 G HN -0.463 7.775 8.290 -0.001 0.052 0.524 12 I N 0.286 120.855 120.570 -0.002 0.000 2.648 12 I HA -0.195 3.974 4.170 -0.002 0.000 0.284 12 I C -0.905 175.211 176.117 -0.002 0.000 1.153 12 I CA 0.701 62.000 61.300 -0.002 0.000 1.426 12 I CB 0.502 38.501 38.000 -0.002 0.000 1.381 12 I HN -0.719 7.368 8.210 -0.002 0.122 0.571 13 L N 6.258 127.479 121.223 -0.002 0.000 2.464 13 L HA 0.290 4.628 4.340 -0.003 0.000 0.266 13 L C -0.661 176.207 176.870 -0.003 0.000 0.965 13 L CA -0.350 54.488 54.840 -0.003 0.000 0.833 13 L CB 3.208 45.265 42.059 -0.003 0.000 1.296 13 L HN 0.026 8.255 8.230 -0.002 0.000 0.405 14 V N 4.889 124.801 119.914 -0.003 0.000 2.304 14 V HA 0.053 4.171 4.120 -0.003 0.000 0.262 14 V C -0.610 175.482 176.094 -0.003 0.000 1.061 14 V CA 0.417 62.716 62.300 -0.003 0.000 0.872 14 V CB 0.051 31.873 31.823 -0.003 0.000 1.077 14 V HN 0.255 8.443 8.190 -0.003 0.000 0.480 15 N N 5.106 123.804 118.700 -0.004 0.000 2.610 15 N HA 0.238 4.975 4.740 -0.004 0.000 0.264 15 N C -1.571 173.936 175.510 -0.004 0.000 1.348 15 N CA -0.648 52.399 53.050 -0.004 0.000 0.819 15 N CB 2.715 41.199 38.487 -0.004 0.000 1.521 15 N HN -0.046 8.332 8.380 -0.004 0.000 0.497 16 V N -1.865 118.046 119.914 -0.005 0.000 3.133 16 V HA 0.229 4.346 4.120 -0.005 0.000 0.305 16 V C -0.441 175.650 176.094 -0.006 0.000 1.084 16 V CA 0.039 62.336 62.300 -0.005 0.000 1.089 16 V CB 0.655 32.474 31.823 -0.005 0.000 1.073 16 V HN 0.006 8.193 8.190 -0.005 0.000 0.477 17 K N 2.943 123.339 120.400 -0.006 0.000 2.188 17 K HA -0.120 4.196 4.320 -0.006 0.000 0.246 17 K C -0.950 175.646 176.600 -0.008 0.000 1.026 17 K CA 0.160 56.443 56.287 -0.007 0.000 0.871 17 K CB 0.374 32.870 32.500 -0.007 0.000 1.042 17 K HN 0.051 8.298 8.250 -0.006 0.000 0.509 18 E N -0.137 120.057 120.200 -0.009 0.000 2.204 18 E HA 0.043 4.386 4.350 -0.011 0.000 0.276 18 E C -0.797 175.794 176.600 -0.014 0.000 0.974 18 E CA -0.561 55.833 56.400 -0.011 0.000 0.815 18 E CB 1.124 30.817 29.700 -0.012 0.000 1.119 18 E HN 0.051 8.405 8.360 -0.009 0.000 0.393 19 E N 2.164 122.354 120.200 -0.016 0.000 2.244 19 E HA -0.114 4.226 4.350 -0.016 0.000 0.196 19 E C -0.288 176.298 176.600 -0.024 0.000 0.939 19 E CA 0.322 56.712 56.400 -0.018 0.000 0.884 19 E CB -0.014 29.676 29.700 -0.016 0.000 0.850 19 E HN 0.364 8.715 8.360 -0.015 0.000 0.481 20 V N 3.460 123.358 119.914 -0.027 0.000 2.405 20 V HA 0.027 4.120 4.120 -0.044 0.000 0.264 20 V C -1.299 174.769 176.094 -0.043 0.000 1.048 20 V CA 0.280 62.557 62.300 -0.039 0.000 0.966 20 V CB -0.084 31.717 31.823 -0.037 0.000 1.015 20 V HN -0.427 7.749 8.190 -0.023 0.000 0.477 21 T N 7.007 121.527 114.554 -0.055 0.000 2.912 21 T HA 0.199 4.524 4.350 -0.042 0.000 0.288 21 T C -1.567 173.080 174.700 -0.088 0.000 1.030 21 T CA -0.884 61.183 62.100 -0.055 0.000 1.020 21 T CB 2.720 71.563 68.868 -0.041 0.000 1.056 21 T HN -0.223 7.981 8.240 -0.060 0.000 0.480 22 C N 5.268 124.526 119.300 -0.069 0.000 2.499 22 C HA 0.284 4.643 4.460 -0.169 0.000 0.386 22 C C -0.610 174.340 174.990 -0.067 0.000 1.293 22 C CA -3.661 55.306 59.018 -0.085 0.000 1.884 22 C CB 0.354 28.086 27.740 -0.013 0.000 2.509 22 C HN 0.452 8.657 8.230 -0.042 0.000 0.566 23 P HA -0.041 4.350 4.420 -0.048 0.000 0.239 23 P C -1.218 176.117 177.300 0.059 0.000 1.184 23 P CA 1.240 64.314 63.100 -0.045 0.000 0.760 23 P CB -0.113 31.529 31.700 -0.098 0.000 0.884 24 I N -3.112 117.514 120.570 0.093 0.000 3.325 24 I HA -0.012 4.218 4.170 0.100 0.000 0.237 24 I C 1.380 177.530 176.117 0.056 0.000 1.068 24 I CA 1.013 62.376 61.300 0.105 0.000 1.511 24 I CB 1.481 39.572 38.000 0.152 0.000 1.409 24 I HN -0.693 7.459 8.210 0.074 0.103 0.464 25 C N -3.756 115.573 119.300 0.048 0.000 2.481 25 C HA 0.080 4.556 4.460 0.027 0.000 0.275 25 C C 0.532 175.531 174.990 0.016 0.000 1.419 25 C CA -0.592 58.443 59.018 0.028 0.000 1.773 25 C CB 0.644 28.400 27.740 0.026 0.000 1.862 25 C HN -0.164 8.102 8.230 0.060 0.000 0.530 26 L N -0.647 120.582 121.223 0.009 0.000 3.678 26 L HA -0.388 4.110 4.340 -0.012 -0.165 0.425 26 L C -0.204 176.664 176.870 -0.003 0.000 1.240 26 L CA 1.142 55.980 54.840 -0.003 0.000 0.876 26 L CB -3.040 39.019 42.059 -0.000 0.000 1.766 26 L HN -0.143 7.970 8.230 0.014 0.124 0.917 27 E N -1.226 118.973 120.200 -0.002 0.000 2.176 27 E HA 0.066 4.415 4.350 -0.002 0.000 0.194 27 E C -0.967 175.629 176.600 -0.007 0.000 0.947 27 E CA 0.521 56.919 56.400 -0.002 0.000 0.960 27 E CB 2.281 31.983 29.700 0.003 0.000 1.002 27 E HN -0.269 8.080 8.360 -0.001 0.011 0.479 28 L N -3.037 118.182 121.223 -0.007 0.000 2.672 28 L HA 0.207 4.537 4.340 -0.016 0.000 0.256 28 L C -1.840 175.023 176.870 -0.012 0.000 0.946 28 L CA 0.370 55.204 54.840 -0.011 0.000 0.889 28 L CB 2.858 44.912 42.059 -0.007 0.000 1.441 28 L HN -0.214 8.013 8.230 -0.003 0.000 0.418 29 L N 3.722 124.934 121.223 -0.018 0.000 2.457 29 L HA 0.340 4.676 4.340 -0.008 0.000 0.252 29 L C -0.977 175.886 176.870 -0.012 0.000 1.132 29 L CA -0.594 54.236 54.840 -0.018 0.000 0.938 29 L CB -0.149 41.886 42.059 -0.040 0.000 1.246 29 L HN 0.150 8.367 8.230 -0.021 0.000 0.476 30 T N 0.283 114.834 114.554 -0.005 0.000 2.894 30 T HA -0.089 4.257 4.350 -0.007 0.000 0.258 30 T C 0.293 174.992 174.700 -0.001 0.000 1.043 30 T CA 1.828 63.925 62.100 -0.004 0.000 1.141 30 T CB 0.658 69.524 68.868 -0.004 0.000 0.873 30 T HN 0.051 8.290 8.240 -0.002 0.000 0.449 31 Q N -0.229 119.574 119.800 0.005 0.000 2.656 31 Q HA 0.480 4.825 4.340 0.008 0.000 0.389 31 Q C -2.153 173.862 176.000 0.025 0.000 0.883 31 Q CA -3.272 52.537 55.803 0.011 0.000 1.056 31 Q CB -0.221 28.521 28.738 0.007 0.000 1.391 31 Q HN 0.106 8.380 8.270 0.006 0.000 0.399 32 P HA 0.226 4.811 4.420 0.059 -0.130 0.274 32 P C -1.000 176.341 177.300 0.069 0.000 1.260 32 P CA -0.730 62.397 63.100 0.045 0.000 0.793 32 P CB 1.044 32.753 31.700 0.015 0.000 1.048 33 L N -3.109 118.181 121.223 0.111 0.000 2.331 33 L HA 0.340 4.741 4.340 0.100 0.000 0.268 33 L C -1.351 175.604 176.870 0.142 0.000 1.015 33 L CA -0.962 53.953 54.840 0.125 0.000 0.807 33 L CB 3.215 45.357 42.059 0.138 0.000 1.293 33 L HN 0.393 8.603 8.230 0.143 0.107 0.451 34 S N -0.967 114.808 115.700 0.124 0.000 2.503 34 S HA 0.250 4.791 4.470 0.119 0.000 0.301 34 S C -1.342 173.332 174.600 0.124 0.000 1.087 34 S CA -1.752 56.515 58.200 0.111 0.000 1.042 34 S CB 0.535 63.776 63.200 0.067 0.000 1.043 34 S HN -0.070 8.308 8.310 0.113 0.000 0.489 35 L N 5.733 127.021 121.223 0.108 0.000 2.211 35 L HA 0.314 4.737 4.340 0.140 0.000 0.259 35 L C -0.685 176.172 176.870 -0.022 0.000 1.031 35 L CA -1.804 53.077 54.840 0.069 0.000 0.877 35 L CB 2.149 44.213 42.059 0.009 0.000 1.457 35 L HN -0.146 8.144 8.230 0.099 0.000 0.466 36 D N -1.536 118.799 120.400 -0.108 0.000 2.324 36 D HA -0.052 4.573 4.640 -0.025 0.000 0.235 36 D C -0.071 176.126 176.300 -0.171 0.000 1.095 36 D CA 1.885 55.832 54.000 -0.088 0.000 0.871 36 D CB -0.275 40.539 40.800 0.023 0.000 0.906 36 D HN 0.231 8.497 8.370 -0.174 0.000 0.522 37 C N -5.148 114.019 119.300 -0.221 0.000 3.123 37 C HA 0.508 4.877 4.460 -0.152 0.000 0.399 37 C C 1.161 176.041 174.990 -0.183 0.000 1.320 37 C CA -0.111 58.800 59.018 -0.180 0.000 1.949 37 C CB 1.941 29.585 27.740 -0.159 0.000 2.692 37 C HN -0.083 7.904 8.230 -0.217 0.112 0.623 38 G N 0.764 109.482 108.800 -0.136 0.000 2.491 38 G HA2 -0.236 3.667 3.960 -0.095 0.000 0.203 38 G HA3 -0.236 3.575 3.960 -0.248 0.000 0.203 38 G C -0.886 173.941 174.900 -0.123 0.000 1.052 38 G CA -0.185 44.819 45.100 -0.161 0.000 0.675 38 G HN -0.162 8.079 8.290 -0.082 0.000 0.504 39 H N 2.476 121.570 119.070 0.040 0.000 3.034 39 H HA -0.071 4.424 4.556 -0.103 0.000 0.324 39 H C -0.430 174.914 175.328 0.026 0.000 1.015 39 H CA 0.335 56.386 56.048 0.005 0.000 1.429 39 H CB 0.369 30.211 29.762 0.133 0.000 1.429 39 H HN -0.550 7.502 8.280 -0.271 0.065 0.585 40 S N 1.847 117.450 115.700 -0.163 0.000 2.687 40 S HA 0.706 5.459 4.470 0.179 -0.175 0.283 40 S C -1.044 173.215 174.600 -0.567 0.000 1.170 40 S CA -0.869 57.265 58.200 -0.110 0.000 1.008 40 S CB 2.616 65.768 63.200 -0.079 0.000 1.026 40 S HN 0.120 8.299 8.310 -0.219 0.000 0.541 41 F N -3.194 116.784 119.950 0.047 0.000 2.831 41 F HA 0.206 4.750 4.527 0.028 0.000 0.318 41 F C -1.157 174.654 175.800 0.019 0.000 1.174 41 F CA -0.655 57.365 58.000 0.033 0.000 0.918 41 F CB 3.588 42.611 39.000 0.038 0.000 1.364 41 F HN -0.536 7.983 8.300 0.239 -0.076 0.475 42 C N 0.244 119.675 119.300 0.218 0.000 2.452 42 C HA 0.276 4.787 4.460 0.086 0.000 0.379 42 C C 1.000 176.040 174.990 0.083 0.000 1.275 42 C CA 0.811 59.895 59.018 0.110 0.000 2.056 42 C CB 1.123 28.908 27.740 0.076 0.000 2.506 42 C HN 0.823 9.217 8.230 0.273 0.000 0.560 43 Q N 5.368 125.202 119.800 0.057 0.000 2.376 43 Q HA -0.411 3.950 4.340 0.034 0.000 0.211 43 Q C 0.058 176.059 176.000 0.000 0.000 0.986 43 Q CA 3.201 59.024 55.803 0.032 0.000 0.886 43 Q CB 0.006 28.766 28.738 0.036 0.000 0.927 43 Q HN 0.752 9.056 8.270 0.056 0.000 0.457 44 A N -3.312 119.512 122.820 0.006 0.000 1.938 44 A HA 0.031 4.338 4.320 -0.023 0.000 0.207 44 A C 1.039 178.610 177.584 -0.022 0.000 1.292 44 A CA 1.835 53.866 52.037 -0.010 0.000 0.700 44 A CB -0.110 18.892 19.000 0.003 0.000 0.947 44 A HN -0.085 8.004 8.150 0.025 0.076 0.476 45 C N 0.300 119.607 119.300 0.011 0.000 2.403 45 C HA -0.289 4.179 4.460 0.014 0.000 0.277 45 C C 2.107 177.074 174.990 -0.038 0.000 1.248 45 C CA 3.080 62.111 59.018 0.021 0.000 1.762 45 C CB -1.697 26.096 27.740 0.089 0.000 2.014 45 C HN -0.096 8.153 8.230 0.032 0.000 0.486 46 L N -0.440 120.729 121.223 -0.089 0.000 2.027 46 L HA -0.421 3.749 4.340 -0.283 0.000 0.206 46 L C 2.057 178.624 176.870 -0.505 0.000 1.074 46 L CA 4.311 58.974 54.840 -0.295 0.000 0.745 46 L CB -0.487 41.410 42.059 -0.270 0.000 0.898 46 L HN 0.321 8.514 8.230 -0.031 0.019 0.433 47 T N 0.424 114.786 114.554 -0.320 0.000 2.720 47 T HA -0.450 3.688 4.350 -0.353 0.000 0.268 47 T C 1.565 176.188 174.700 -0.128 0.000 1.037 47 T CA 5.072 67.025 62.100 -0.245 0.000 1.144 47 T CB -0.362 68.437 68.868 -0.114 0.000 0.864 47 T HN -0.702 7.341 8.240 -0.204 0.075 0.444 48 A N 0.299 123.069 122.820 -0.082 0.000 1.872 48 A HA -0.241 4.070 4.320 -0.014 0.000 0.214 48 A C 1.657 179.240 177.584 -0.002 0.000 1.187 48 A CA 2.948 54.969 52.037 -0.027 0.000 0.614 48 A CB -0.704 18.288 19.000 -0.013 0.000 0.826 48 A HN -0.146 7.943 8.150 -0.088 0.008 0.442 49 N N -1.287 117.406 118.700 -0.012 0.000 2.069 49 N HA -0.374 4.385 4.740 0.032 0.000 0.191 49 N C 2.042 177.625 175.510 0.122 0.000 1.031 49 N CA 3.010 56.083 53.050 0.039 0.000 0.852 49 N CB -0.060 38.438 38.487 0.018 0.000 1.018 49 N HN -0.143 8.207 8.380 -0.051 0.000 0.423 50 H N -0.378 118.661 119.070 -0.052 0.000 2.319 50 H HA -0.211 4.308 4.556 -0.062 0.000 0.297 50 H C 1.627 176.931 175.328 -0.040 0.000 1.097 50 H CA 2.359 58.374 56.048 -0.054 0.000 1.285 50 H CB -0.166 29.562 29.762 -0.057 0.000 1.368 50 H HN -0.022 8.310 8.280 0.087 0.000 0.495 51 K N -3.071 117.392 120.400 0.105 0.000 2.057 51 K HA -0.339 4.005 4.320 0.040 0.000 0.207 51 K C 2.274 178.890 176.600 0.027 0.000 1.049 51 K CA 2.619 58.934 56.287 0.046 0.000 0.931 51 K CB -0.100 32.418 32.500 0.029 0.000 0.714 51 K HN -0.567 7.741 8.250 0.102 0.003 0.440 52 K N -0.368 120.049 120.400 0.030 0.000 2.015 52 K HA -0.301 4.028 4.320 0.014 0.000 0.216 52 K C 2.134 178.740 176.600 0.009 0.000 1.052 52 K CA 2.533 58.831 56.287 0.018 0.000 0.937 52 K CB -0.039 32.473 32.500 0.021 0.000 0.719 52 K HN -0.374 7.816 8.250 0.040 0.085 0.446 53 S N -3.102 112.602 115.700 0.007 0.000 2.871 53 S HA 0.044 4.509 4.470 -0.007 0.000 0.254 53 S C -0.001 174.586 174.600 -0.021 0.000 1.088 53 S CA 0.942 59.136 58.200 -0.010 0.000 1.166 53 S CB -1.307 61.880 63.200 -0.021 0.000 0.826 53 S HN -0.409 7.911 8.310 0.018 0.000 0.471 54 M N 1.450 121.043 119.600 -0.011 0.000 2.538 54 M HA 0.165 4.728 4.480 -0.028 -0.099 0.259 54 M C 0.350 176.642 176.300 -0.012 0.000 1.217 54 M CA 2.271 57.562 55.300 -0.016 0.000 1.131 54 M CB 1.071 33.667 32.600 -0.007 0.000 1.382 54 M HN -0.386 7.775 8.290 -0.002 0.127 0.520 55 L N -2.069 119.150 121.223 -0.007 0.000 2.354 55 L HA -0.154 4.182 4.340 -0.007 0.000 0.212 55 L C 1.261 178.127 176.870 -0.007 0.000 1.091 55 L CA 2.619 57.456 54.840 -0.006 0.000 0.828 55 L CB -0.262 41.795 42.059 -0.002 0.000 0.973 55 L HN -0.547 7.680 8.230 -0.004 0.000 0.461 56 D N 0.271 120.667 120.400 -0.007 0.000 2.146 56 D HA -0.145 4.492 4.640 -0.006 0.000 0.209 56 D C 0.848 177.141 176.300 -0.011 0.000 0.973 56 D CA 2.171 56.167 54.000 -0.007 0.000 0.860 56 D CB 0.269 41.066 40.800 -0.005 0.000 1.015 56 D HN 0.039 8.405 8.370 -0.007 0.000 0.465 57 K N -2.835 117.556 120.400 -0.015 0.000 2.325 57 K HA 0.132 4.442 4.320 -0.016 0.000 0.203 57 K C 0.090 176.674 176.600 -0.026 0.000 1.128 57 K CA 0.151 56.426 56.287 -0.020 0.000 0.931 57 K CB 1.634 34.121 32.500 -0.022 0.000 1.125 57 K HN -0.095 8.145 8.250 -0.016 0.000 0.487 58 G N -1.520 107.262 108.800 -0.031 0.000 2.612 58 G HA2 -0.284 3.802 3.960 -0.030 0.000 0.200 58 G HA3 -0.284 3.655 3.960 -0.034 0.000 0.200 58 G C -1.464 173.402 174.900 -0.057 0.000 1.053 58 G CA -0.099 44.978 45.100 -0.037 0.000 0.707 58 G HN -0.559 7.616 8.290 -0.030 0.097 0.497 59 E N 1.539 121.696 120.200 -0.071 0.000 2.266 59 E HA 0.145 4.420 4.350 -0.125 0.000 0.277 59 E C -0.640 175.874 176.600 -0.143 0.000 1.018 59 E CA -0.436 55.897 56.400 -0.112 0.000 0.840 59 E CB 0.827 30.464 29.700 -0.105 0.000 1.082 59 E HN -0.000 8.267 8.360 -0.058 0.058 0.395 60 S N 1.767 117.320 115.700 -0.244 0.000 2.669 60 S HA 0.538 4.891 4.470 -0.194 0.000 0.270 60 S C -0.292 174.122 174.600 -0.311 0.000 1.225 60 S CA -0.624 57.377 58.200 -0.331 0.000 0.991 60 S CB 2.114 64.886 63.200 -0.714 0.000 0.987 60 S HN 0.183 8.327 8.310 -0.277 0.000 0.552 61 S N -0.671 114.910 115.700 -0.197 0.000 2.611 61 S HA 0.072 4.628 4.470 0.145 0.000 0.270 61 S C -1.495 173.165 174.600 0.100 0.000 1.131 61 S CA -1.114 57.112 58.200 0.044 0.000 0.826 61 S CB 1.562 64.802 63.200 0.067 0.000 1.095 61 S HN -0.006 8.196 8.310 -0.179 0.000 0.461 62 C N 4.530 123.944 119.300 0.190 0.000 2.519 62 C HA 0.081 4.450 4.460 -0.152 0.000 0.402 62 C C -0.055 174.933 174.990 -0.004 0.000 1.475 62 C CA -1.241 57.779 59.018 0.005 0.000 1.504 62 C CB -1.235 26.525 27.740 0.033 0.000 2.454 62 C HN 0.743 9.206 8.230 0.387 0.000 0.615 63 P HA -0.029 4.397 4.420 0.010 0.000 0.239 63 P C -1.668 175.659 177.300 0.046 0.000 1.184 63 P CA 1.382 64.487 63.100 0.009 0.000 0.760 63 P CB -0.318 31.391 31.700 0.015 0.000 0.884 64 V N -1.629 118.310 119.914 0.042 0.000 2.721 64 V HA -0.063 4.028 4.120 -0.049 0.000 0.236 64 V C 1.190 177.239 176.094 -0.074 0.000 1.116 64 V CA 2.941 65.195 62.300 -0.076 0.000 1.148 64 V CB 0.922 32.532 31.823 -0.356 0.000 0.886 64 V HN -0.456 7.658 8.190 0.062 0.114 0.490 65 C N -5.297 113.992 119.300 -0.018 0.000 2.791 65 C HA 0.409 4.896 4.460 0.045 0.000 0.288 65 C C -0.145 174.881 174.990 0.059 0.000 1.271 65 C CA -0.621 58.436 59.018 0.065 0.000 1.726 65 C CB 2.653 30.509 27.740 0.193 0.000 2.145 65 C HN -0.512 7.723 8.230 0.008 0.000 0.572 66 R N -1.076 119.459 120.500 0.059 0.000 3.336 66 R HA -0.438 4.120 4.340 0.082 -0.169 0.260 66 R C -0.754 175.595 176.300 0.081 0.000 1.032 66 R CA 0.403 56.543 56.100 0.067 0.000 0.693 66 R CB -3.550 26.776 30.300 0.043 0.000 1.134 66 R HN 0.082 8.303 8.270 0.059 0.084 0.433 67 I N -0.809 119.806 120.570 0.075 0.000 3.138 67 I HA -0.109 4.099 4.170 0.063 0.000 0.288 67 I C -0.117 176.106 176.117 0.177 0.000 1.148 67 I CA -0.347 60.994 61.300 0.068 0.000 1.315 67 I CB 1.554 39.547 38.000 -0.013 0.000 1.426 67 I HN -0.347 7.894 8.210 0.051 0.000 0.615 68 S N 4.111 119.901 115.700 0.151 0.000 2.465 68 S HA 0.042 4.622 4.470 0.183 0.000 0.279 68 S C -1.171 173.609 174.600 0.300 0.000 1.201 68 S CA 0.235 58.545 58.200 0.184 0.000 1.053 68 S CB -0.526 62.728 63.200 0.089 0.000 0.953 68 S HN 0.005 8.370 8.310 0.093 0.000 0.488 69 Y N 2.574 122.863 120.300 -0.019 0.000 2.925 69 Y HA 0.178 4.721 4.550 -0.011 0.000 0.349 69 Y C -2.531 173.350 175.900 -0.032 0.000 1.342 69 Y CA -0.646 57.444 58.100 -0.016 0.000 1.093 69 Y CB 0.832 39.290 38.460 -0.003 0.000 1.571 69 Y HN 0.087 8.486 8.280 0.198 0.000 0.438 70 Q N 1.145 120.777 119.800 -0.279 0.000 2.372 70 Q HA 0.417 4.511 4.340 -0.409 0.000 0.259 70 Q C -1.282 174.432 176.000 -0.477 0.000 0.993 70 Q CA -3.122 52.464 55.803 -0.362 0.000 0.854 70 Q CB 1.222 29.885 28.738 -0.124 0.000 1.231 70 Q HN 0.087 8.386 8.270 0.048 0.000 0.462 71 P HA -0.072 4.207 4.420 -0.235 0.000 0.239 71 P C -1.162 176.111 177.300 -0.045 0.000 1.184 71 P CA 0.609 63.490 63.100 -0.365 0.000 0.760 71 P CB 0.543 31.860 31.700 -0.638 0.000 0.884 72 E N 0.105 120.257 120.200 -0.081 0.000 2.207 72 E HA 0.040 4.402 4.350 0.020 0.000 0.270 72 E C -0.644 175.954 176.600 -0.003 0.000 0.927 72 E CA -0.982 55.407 56.400 -0.018 0.000 0.799 72 E CB 1.746 31.424 29.700 -0.037 0.000 1.172 72 E HN -0.465 7.691 8.360 -0.151 0.113 0.404 73 N N -0.107 118.597 118.700 0.007 0.000 2.783 73 N HA -0.336 4.402 4.740 -0.005 0.000 0.247 73 N C -1.214 174.309 175.510 0.022 0.000 1.089 73 N CA 1.113 54.165 53.050 0.004 0.000 0.690 73 N CB -1.144 37.341 38.487 -0.003 0.000 0.991 73 N HN 0.351 8.736 8.380 0.009 0.000 0.552 74 I N -0.755 119.840 120.570 0.042 0.000 2.437 74 I HA 0.045 4.258 4.170 0.072 0.000 0.298 74 I C -0.505 175.640 176.117 0.046 0.000 0.984 74 I CA -0.534 60.809 61.300 0.070 0.000 1.214 74 I CB 1.095 39.173 38.000 0.129 0.000 1.365 74 I HN -0.225 8.010 8.210 0.042 0.000 0.469 75 R N 6.469 126.997 120.500 0.046 0.000 2.686 75 R HA 0.419 4.775 4.340 0.026 0.000 0.286 75 R C -2.072 174.269 176.300 0.068 0.000 0.969 75 R CA -2.564 53.557 56.100 0.035 0.000 0.898 75 R CB 0.339 30.639 30.300 0.000 0.000 1.183 75 R HN 0.134 8.439 8.270 0.057 0.000 0.456 76 P HA 0.067 4.637 4.420 0.088 -0.097 0.288 76 P C -0.374 176.971 177.300 0.075 0.000 1.291 76 P CA -0.932 62.223 63.100 0.092 0.000 0.766 76 P CB 0.797 32.562 31.700 0.108 0.000 1.242 77 N N -0.863 117.874 118.700 0.060 0.000 2.069 77 N HA -0.325 4.439 4.740 0.039 0.000 0.191 77 N C -0.136 175.404 175.510 0.050 0.000 1.031 77 N CA 2.677 55.754 53.050 0.044 0.000 0.852 77 N CB 0.319 38.823 38.487 0.030 0.000 1.018 77 N HN 0.306 8.721 8.380 0.059 0.000 0.423 78 R N -1.604 118.932 120.500 0.060 0.000 2.533 78 R HA 0.075 4.458 4.340 0.071 0.000 0.288 78 R C -1.816 174.540 176.300 0.094 0.000 1.039 78 R CA -0.216 55.922 56.100 0.064 0.000 0.909 78 R CB 1.468 31.787 30.300 0.032 0.000 1.195 78 R HN -0.363 7.943 8.270 0.058 0.000 0.438 79 H N 6.721 125.799 119.070 0.013 0.000 2.791 79 H HA 0.186 4.750 4.556 0.013 0.000 0.272 79 H C -1.355 173.979 175.328 0.011 0.000 1.188 79 H CA -0.423 55.633 56.048 0.013 0.000 1.436 79 H CB 0.068 29.840 29.762 0.016 0.000 1.467 79 H HN 0.232 8.610 8.280 0.164 0.000 0.500 80 V N 1.809 121.653 119.914 -0.118 0.000 2.540 80 V HA 0.327 4.468 4.120 0.035 0.000 0.302 80 V C -0.469 175.552 176.094 -0.122 0.000 1.035 80 V CA -0.859 61.410 62.300 -0.052 0.000 0.873 80 V CB 1.552 33.363 31.823 -0.020 0.000 0.992 80 V HN 0.028 8.107 8.190 -0.185 0.000 0.428 81 A N 7.660 130.449 122.820 -0.052 0.000 2.840 81 A HA 0.054 4.317 4.320 -0.096 0.000 0.269 81 A C -0.959 176.607 177.584 -0.030 0.000 1.439 81 A CA -0.176 51.832 52.037 -0.049 0.000 1.083 81 A CB -0.970 18.033 19.000 0.005 0.000 1.019 81 A HN 0.379 8.532 8.150 0.007 0.000 0.607 82 N N 0.096 118.775 118.700 -0.036 0.000 2.469 82 N HA 0.140 4.871 4.740 -0.015 0.000 0.253 82 N C -1.328 174.167 175.510 -0.026 0.000 0.970 82 N CA -0.380 52.657 53.050 -0.022 0.000 0.940 82 N CB 0.644 39.123 38.487 -0.014 0.000 1.128 82 N HN -0.612 7.625 8.380 -0.050 0.113 0.503 83 I N 5.239 125.797 120.570 -0.021 0.000 2.330 83 I HA 0.212 4.368 4.170 -0.024 0.000 0.289 83 I C -0.086 176.023 176.117 -0.013 0.000 1.001 83 I CA -0.650 60.638 61.300 -0.019 0.000 1.193 83 I CB 0.845 38.834 38.000 -0.018 0.000 1.345 83 I HN 0.281 8.481 8.210 -0.016 0.000 0.461 84 V N 4.854 124.761 119.914 -0.013 0.000 2.788 84 V HA -0.067 4.048 4.120 -0.008 0.000 0.307 84 V C -0.073 176.016 176.094 -0.008 0.000 1.069 84 V CA 0.847 63.141 62.300 -0.009 0.000 1.173 84 V CB 0.761 32.579 31.823 -0.009 0.000 0.925 84 V HN 0.190 8.371 8.190 -0.015 0.000 0.492 85 E N 0.000 120.196 120.200 -0.006 0.000 2.725 85 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 85 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 85 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 85 E HN 0.000 8.357 8.360 -0.005 0.000 0.440