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 2ggp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEIKHYQFN VVMTCSGCSG AVNKVLTKLE PDVSKIDISL EKQLVDVYTT DATA SEQUENCE LPYDFILEKI KKTGKEVRSG KQL 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 4.503 4.480 0.038 0.000 0.000 1 M C 0.000 176.320 176.300 0.033 0.000 0.000 1 M CA 0.000 55.319 55.300 0.031 0.000 0.000 1 M CB 0.000 32.615 32.600 0.026 0.000 0.000 2 A N 0.902 123.747 122.820 0.042 0.000 3.294 2 A HA -0.243 4.110 4.320 0.054 0.000 0.242 2 A C -1.487 176.124 177.584 0.044 0.000 1.282 2 A CA 0.796 52.860 52.037 0.044 0.000 1.197 2 A CB -0.938 18.083 19.000 0.035 0.000 1.145 2 A HN 0.412 8.592 8.150 0.050 0.000 0.898 3 E N -1.036 119.190 120.200 0.044 0.000 2.259 3 E HA 0.048 4.417 4.350 0.033 0.000 0.281 3 E C -0.862 175.768 176.600 0.049 0.000 1.027 3 E CA -0.969 55.454 56.400 0.038 0.000 0.838 3 E CB 0.848 30.565 29.700 0.028 0.000 1.066 3 E HN -0.194 8.146 8.360 0.045 0.047 0.401 4 I N 5.471 126.070 120.570 0.049 0.000 2.471 4 I HA -0.173 4.191 4.170 0.087 -0.143 0.286 4 I C 0.150 176.283 176.117 0.027 0.000 1.079 4 I CA 0.612 61.952 61.300 0.066 0.000 1.398 4 I CB 0.276 38.325 38.000 0.082 0.000 1.403 4 I HN 0.315 8.548 8.210 0.040 0.000 0.530 5 K N 7.393 127.778 120.400 -0.025 0.000 2.166 5 K HA 0.427 4.637 4.320 -0.183 0.000 0.245 5 K C -1.665 174.677 176.600 -0.431 0.000 0.967 5 K CA -2.991 53.148 56.287 -0.247 0.000 0.863 5 K CB 2.194 34.501 32.500 -0.322 0.000 1.107 5 K HN 0.626 8.787 8.250 0.038 0.112 0.436 6 H N 3.064 121.685 119.070 -0.748 0.000 2.505 6 H HA 0.707 4.934 4.556 -0.837 -0.173 0.338 6 H C -1.366 173.422 175.328 -0.899 0.000 1.057 6 H CA -2.035 53.522 56.048 -0.819 0.000 1.202 6 H CB 1.892 31.263 29.762 -0.652 0.000 1.466 6 H HN 0.590 8.557 8.280 -0.522 0.000 0.499 7 Y N 4.474 124.506 120.300 -0.446 0.000 2.499 7 Y HA 0.659 5.007 4.550 -0.592 -0.153 0.347 7 Y C -1.914 173.575 175.900 -0.684 0.000 0.987 7 Y CA -2.104 55.673 58.100 -0.538 0.000 1.044 7 Y CB 4.045 42.359 38.460 -0.243 0.000 1.245 7 Y HN 0.944 9.028 8.280 -0.327 0.000 0.461 8 Q N 1.082 120.512 119.800 -0.617 0.000 2.263 8 Q HA 0.886 5.260 4.340 -0.292 -0.208 0.266 8 Q C -1.750 173.938 176.000 -0.520 0.000 1.002 8 Q CA -1.411 54.112 55.803 -0.467 0.000 0.790 8 Q CB 4.393 32.927 28.738 -0.340 0.000 1.272 8 Q HN 0.816 8.729 8.270 -0.595 0.000 0.435 9 F N 5.264 125.233 119.950 0.031 0.000 2.458 9 F HA 0.508 5.206 4.527 0.037 -0.149 0.336 9 F C -0.943 174.864 175.800 0.012 0.000 1.114 9 F CA -2.028 55.987 58.000 0.026 0.000 0.987 9 F CB 2.587 41.593 39.000 0.010 0.000 1.130 9 F HN 0.728 9.088 8.300 0.100 0.000 0.458 10 N N 3.297 122.098 118.700 0.169 0.000 2.422 10 N HA 0.389 5.340 4.740 0.092 -0.156 0.266 10 N C -1.514 174.053 175.510 0.095 0.000 1.007 10 N CA -0.258 52.854 53.050 0.103 0.000 0.941 10 N CB 1.686 40.210 38.487 0.061 0.000 1.115 10 N HN 0.532 8.901 8.380 0.174 0.116 0.492 11 V N 6.121 126.076 119.914 0.068 0.000 2.709 11 V HA 0.316 4.554 4.120 0.029 -0.101 0.308 11 V C -0.961 175.145 176.094 0.020 0.000 1.062 11 V CA -2.172 60.149 62.300 0.035 0.000 0.901 11 V CB 3.584 35.417 31.823 0.018 0.000 1.003 11 V HN 0.998 9.120 8.190 0.066 0.107 0.425 12 V N 7.087 127.006 119.914 0.008 0.000 2.446 12 V HA -0.156 3.969 4.120 0.009 0.000 0.276 12 V C -0.720 175.374 176.094 -0.000 0.000 1.030 12 V CA 0.742 63.045 62.300 0.004 0.000 1.033 12 V CB -1.157 30.666 31.823 0.000 0.000 0.993 12 V HN 0.610 8.694 8.190 0.002 0.107 0.477 13 M N 7.431 127.033 119.600 0.004 0.000 2.165 13 M HA 0.293 4.771 4.480 -0.003 0.000 0.283 13 M C -0.546 175.756 176.300 0.003 0.000 0.978 13 M CA -0.427 54.874 55.300 0.002 0.000 0.948 13 M CB 2.237 34.841 32.600 0.006 0.000 1.599 13 M HN -0.389 8.135 8.290 0.008 -0.229 0.450 14 T N 3.953 118.507 114.554 0.000 0.000 2.755 14 T HA -0.000 4.351 4.350 0.002 0.000 0.251 14 T C -0.114 174.587 174.700 0.002 0.000 1.044 14 T CA 1.678 63.779 62.100 0.001 0.000 1.154 14 T CB 0.532 69.399 68.868 -0.001 0.000 0.866 14 T HN 0.151 8.389 8.240 -0.003 0.000 0.416 15 C N 0.729 120.029 119.300 -0.000 0.000 2.362 15 C HA 0.236 4.697 4.460 0.001 0.000 0.363 15 C C 1.613 176.605 174.990 0.002 0.000 1.220 15 C CA -1.663 57.355 59.018 0.001 0.000 2.379 15 C CB 1.581 29.320 27.740 -0.002 0.000 2.351 15 C HN -0.256 7.973 8.230 -0.002 0.000 0.582 16 S N 1.631 117.333 115.700 0.003 0.000 2.442 16 S HA -0.172 4.302 4.470 0.007 0.000 0.236 16 S C 2.090 176.692 174.600 0.002 0.000 1.007 16 S CA 2.251 60.454 58.200 0.005 0.000 0.965 16 S CB 0.048 63.252 63.200 0.005 0.000 0.773 16 S HN 0.391 8.703 8.310 0.003 0.000 0.504 17 G N -0.224 108.576 108.800 -0.000 0.000 2.776 17 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.209 17 G HA3 -0.052 3.905 3.960 -0.004 0.000 0.209 17 G C 0.256 175.152 174.900 -0.006 0.000 1.145 17 G CA 0.325 45.423 45.100 -0.003 0.000 0.791 17 G HN 0.360 8.633 8.290 -0.000 0.017 0.530 18 C N 1.022 120.319 119.300 -0.006 0.000 2.568 18 C HA 0.057 4.509 4.460 -0.014 0.000 0.284 18 C C 0.944 175.929 174.990 -0.008 0.000 1.338 18 C CA 1.008 60.020 59.018 -0.009 0.000 1.724 18 C CB 0.931 28.666 27.740 -0.008 0.000 2.131 18 C HN -0.486 7.532 8.230 -0.002 0.210 0.513 19 S N 1.577 117.276 115.700 -0.001 0.000 2.382 19 S HA -0.290 4.182 4.470 0.004 0.000 0.228 19 S C 2.296 176.898 174.600 0.003 0.000 1.027 19 S CA 2.934 61.137 58.200 0.005 0.000 0.991 19 S CB -0.484 62.724 63.200 0.014 0.000 0.823 19 S HN -0.575 7.736 8.310 0.002 0.000 0.469 20 G N -0.693 108.108 108.800 0.001 0.000 2.471 20 G HA2 -0.164 3.798 3.960 0.003 0.000 0.219 20 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 20 G C 0.315 175.211 174.900 -0.006 0.000 1.125 20 G CA 1.152 46.252 45.100 0.000 0.000 0.775 20 G HN 0.341 8.632 8.290 0.002 0.000 0.548 21 A N 2.276 125.089 122.820 -0.012 0.000 1.874 21 A HA 0.007 4.316 4.320 -0.018 0.000 0.214 21 A C 1.875 179.442 177.584 -0.028 0.000 1.189 21 A CA 2.489 54.514 52.037 -0.020 0.000 0.615 21 A CB -0.449 18.537 19.000 -0.024 0.000 0.830 21 A HN -0.588 7.397 8.150 -0.011 0.159 0.443 22 V N 0.450 120.346 119.914 -0.030 0.000 2.282 22 V HA -0.539 3.545 4.120 -0.061 0.000 0.249 22 V C 1.818 177.897 176.094 -0.025 0.000 1.057 22 V CA 4.402 66.679 62.300 -0.039 0.000 1.032 22 V CB -0.884 30.921 31.823 -0.032 0.000 0.645 22 V HN 0.094 8.269 8.190 -0.024 0.000 0.447 23 N N -1.032 117.664 118.700 -0.007 0.000 2.104 23 N HA -0.363 4.385 4.740 0.013 0.000 0.190 23 N C 1.894 177.403 175.510 -0.003 0.000 1.024 23 N CA 3.496 56.548 53.050 0.004 0.000 0.853 23 N CB -0.193 38.301 38.487 0.011 0.000 1.008 23 N HN 0.247 8.625 8.380 -0.003 0.000 0.424 24 K N -0.313 120.081 120.400 -0.010 0.000 2.097 24 K HA -0.276 4.041 4.320 -0.005 0.000 0.206 24 K C 2.299 178.887 176.600 -0.021 0.000 1.049 24 K CA 2.876 59.156 56.287 -0.012 0.000 0.933 24 K CB -0.133 32.360 32.500 -0.012 0.000 0.717 24 K HN -0.763 7.405 8.250 -0.011 0.075 0.442 25 V N -0.433 119.459 119.914 -0.037 0.000 2.307 25 V HA -0.361 3.729 4.120 -0.051 0.000 0.245 25 V C 2.544 178.603 176.094 -0.058 0.000 1.045 25 V CA 3.840 66.106 62.300 -0.058 0.000 1.024 25 V CB -0.223 31.547 31.823 -0.088 0.000 0.651 25 V HN 0.003 8.170 8.190 -0.038 0.000 0.449 26 L N -1.378 119.817 121.223 -0.046 0.000 2.291 26 L HA -0.273 4.036 4.340 -0.053 0.000 0.214 26 L C 2.427 179.299 176.870 0.003 0.000 1.120 26 L CA 2.549 57.373 54.840 -0.028 0.000 0.799 26 L CB -0.790 41.266 42.059 -0.006 0.000 0.925 26 L HN 0.314 8.518 8.230 -0.043 0.000 0.446 27 T N 1.830 116.387 114.554 0.006 0.000 2.737 27 T HA -0.358 4.008 4.350 0.025 0.000 0.269 27 T C 1.715 176.427 174.700 0.020 0.000 1.040 27 T CA 5.009 67.118 62.100 0.016 0.000 1.142 27 T CB -0.585 68.290 68.868 0.011 0.000 0.861 27 T HN 0.120 8.359 8.240 -0.002 0.000 0.456 28 K N 0.643 121.050 120.400 0.011 0.000 2.360 28 K HA -0.229 4.105 4.320 0.025 0.000 0.201 28 K C 0.776 177.401 176.600 0.043 0.000 1.046 28 K CA 2.326 58.626 56.287 0.022 0.000 0.945 28 K CB -0.320 32.186 32.500 0.010 0.000 0.750 28 K HN -0.625 7.608 8.250 -0.002 0.017 0.464 29 L N -4.275 116.974 121.223 0.044 0.000 2.693 29 L HA 0.227 4.627 4.340 0.100 0.000 0.235 29 L C 0.858 177.776 176.870 0.081 0.000 1.127 29 L CA -0.472 54.413 54.840 0.075 0.000 0.914 29 L CB -0.052 42.045 42.059 0.063 0.000 1.193 29 L HN -0.129 7.933 8.230 0.029 0.186 0.502 30 E N 0.925 121.163 120.200 0.064 0.000 2.219 30 E HA -0.186 4.381 4.350 0.073 -0.174 0.198 30 E C -1.035 175.601 176.600 0.061 0.000 0.998 30 E CA 3.821 60.258 56.400 0.062 0.000 0.818 30 E CB -1.825 27.903 29.700 0.047 0.000 0.741 30 E HN -0.652 7.739 8.360 0.051 0.000 0.477 31 P HA -0.166 4.282 4.420 0.045 0.000 0.221 31 P C -0.250 177.089 177.300 0.065 0.000 1.145 31 P CA 1.626 64.759 63.100 0.055 0.000 0.795 31 P CB -0.197 31.534 31.700 0.052 0.000 0.775 32 D N -5.549 114.903 120.400 0.086 0.000 2.480 32 D HA 0.186 4.878 4.640 0.086 0.000 0.243 32 D C -1.490 174.885 176.300 0.124 0.000 1.120 32 D CA 0.604 54.664 54.000 0.101 0.000 0.835 32 D CB 3.548 44.416 40.800 0.114 0.000 1.204 32 D HN 0.016 8.413 8.370 0.092 0.029 0.513 33 V N 0.972 120.962 119.914 0.126 0.000 2.461 33 V HA 0.011 4.358 4.120 0.179 -0.119 0.275 33 V C 0.055 176.219 176.094 0.117 0.000 1.047 33 V CA 0.121 62.509 62.300 0.146 0.000 0.955 33 V CB 0.258 32.168 31.823 0.144 0.000 0.988 33 V HN -0.041 8.112 8.190 0.111 0.103 0.471 34 S N 7.483 123.258 115.700 0.125 0.000 2.483 34 S HA 0.089 4.589 4.470 0.050 0.000 0.221 34 S C 0.118 174.745 174.600 0.045 0.000 1.030 34 S CA 1.004 59.245 58.200 0.068 0.000 0.925 34 S CB 1.188 64.412 63.200 0.042 0.000 0.795 34 S HN 0.698 9.006 8.310 0.171 0.105 0.511 35 K N 1.107 121.571 120.400 0.107 0.000 2.525 35 K HA 0.249 4.603 4.320 0.056 0.000 0.254 35 K C -2.710 174.017 176.600 0.212 0.000 0.934 35 K CA -0.012 56.334 56.287 0.099 0.000 0.802 35 K CB 2.954 35.423 32.500 -0.052 0.000 1.295 35 K HN -0.909 7.460 8.250 0.198 0.000 0.433 36 I N 3.435 124.098 120.570 0.154 0.000 2.466 36 I HA 0.628 5.099 4.170 0.209 -0.177 0.289 36 I C -1.339 174.858 176.117 0.132 0.000 1.026 36 I CA -1.350 60.045 61.300 0.159 0.000 1.078 36 I CB 2.838 40.905 38.000 0.112 0.000 1.249 36 I HN 0.213 8.484 8.210 0.103 0.000 0.429 37 D N 7.360 127.851 120.400 0.151 0.000 2.890 37 D HA 0.308 5.002 4.640 0.091 0.000 0.233 37 D C -2.156 174.213 176.300 0.115 0.000 1.306 37 D CA -0.411 53.661 54.000 0.121 0.000 0.929 37 D CB 3.112 43.992 40.800 0.133 0.000 1.512 37 D HN 0.164 8.645 8.370 0.185 0.000 0.568 38 I N 4.139 124.759 120.570 0.084 0.000 2.493 38 I HA 0.414 4.759 4.170 0.088 -0.122 0.298 38 I C -0.365 175.789 176.117 0.061 0.000 0.998 38 I CA -0.962 60.383 61.300 0.074 0.000 1.137 38 I CB 2.550 40.584 38.000 0.058 0.000 1.310 38 I HN 0.227 8.480 8.210 0.071 0.000 0.445 39 S N 6.253 121.988 115.700 0.059 0.000 2.542 39 S HA 0.349 4.844 4.470 0.042 0.000 0.245 39 S C -0.267 174.356 174.600 0.039 0.000 1.325 39 S CA -0.960 57.268 58.200 0.047 0.000 1.176 39 S CB 0.844 64.074 63.200 0.050 0.000 1.045 39 S HN 0.773 9.123 8.310 0.066 0.000 0.481 40 L N 6.838 128.079 121.223 0.032 0.000 2.046 40 L HA -0.293 4.064 4.340 0.027 0.000 0.208 40 L C 1.012 177.896 176.870 0.023 0.000 1.077 40 L CA 3.354 58.209 54.840 0.025 0.000 0.747 40 L CB 0.223 42.294 42.059 0.020 0.000 0.896 40 L HN 0.441 8.689 8.230 0.030 0.000 0.432 41 E N -0.682 119.531 120.200 0.022 0.000 2.038 41 E HA -0.311 4.048 4.350 0.016 0.000 0.195 41 E C 0.708 177.320 176.600 0.021 0.000 1.000 41 E CA 2.361 58.772 56.400 0.019 0.000 0.803 41 E CB -0.860 28.851 29.700 0.018 0.000 0.750 41 E HN 0.532 8.905 8.360 0.022 0.000 0.448 42 K N -3.559 116.855 120.400 0.025 0.000 2.515 42 K HA -0.075 4.258 4.320 0.022 0.000 0.196 42 K C -0.263 176.355 176.600 0.029 0.000 1.038 42 K CA 0.176 56.479 56.287 0.026 0.000 0.967 42 K CB -0.723 31.795 32.500 0.030 0.000 0.780 42 K HN 0.114 8.380 8.250 0.027 0.000 0.483 43 Q N -6.348 113.470 119.800 0.031 0.000 2.468 43 Q HA -0.395 4.045 4.340 0.031 -0.082 0.256 43 Q C -1.477 174.551 176.000 0.048 0.000 0.984 43 Q CA 1.000 56.823 55.803 0.033 0.000 1.110 43 Q CB -2.285 26.469 28.738 0.027 0.000 1.527 43 Q HN -0.301 7.753 8.270 0.028 0.233 0.535 44 L N -8.348 112.909 121.223 0.056 0.000 2.323 44 L HA 1.046 5.599 4.340 0.093 -0.157 0.265 44 L C -1.935 174.993 176.870 0.096 0.000 1.012 44 L CA -1.786 53.101 54.840 0.077 0.000 0.820 44 L CB 3.639 45.734 42.059 0.059 0.000 1.334 44 L HN -0.329 7.899 8.230 0.049 0.031 0.427 45 V N -0.860 119.138 119.914 0.141 0.000 2.483 45 V HA 0.402 4.721 4.120 0.138 -0.116 0.297 45 V C -1.549 174.662 176.094 0.195 0.000 1.027 45 V CA -1.170 61.235 62.300 0.175 0.000 0.855 45 V CB 2.614 34.564 31.823 0.210 0.000 0.995 45 V HN 0.914 9.203 8.190 0.165 0.000 0.424 46 D N 7.752 128.259 120.400 0.178 0.000 2.193 46 D HA 0.541 5.371 4.640 0.095 -0.133 0.244 46 D C -1.092 175.353 176.300 0.242 0.000 1.064 46 D CA -0.373 53.739 54.000 0.187 0.000 0.845 46 D CB 2.635 43.589 40.800 0.257 0.000 1.148 46 D HN 0.665 9.138 8.370 0.170 0.000 0.464 47 V N 1.545 121.585 119.914 0.211 0.000 2.709 47 V HA 0.556 5.025 4.120 0.321 -0.156 0.308 47 V C -1.748 174.446 176.094 0.166 0.000 1.062 47 V CA -1.437 61.033 62.300 0.284 0.000 0.901 47 V CB 3.774 35.837 31.823 0.400 0.000 1.003 47 V HN 0.822 9.069 8.190 0.094 0.000 0.425 48 Y N 5.104 125.530 120.300 0.210 0.000 2.338 48 Y HA 0.935 5.748 4.550 0.105 -0.200 0.333 48 Y C -0.775 175.204 175.900 0.131 0.000 0.968 48 Y CA -1.846 56.325 58.100 0.118 0.000 1.123 48 Y CB 2.737 41.199 38.460 0.003 0.000 1.165 48 Y HN 0.263 8.814 8.280 0.452 0.000 0.452 49 T N 3.110 117.824 114.554 0.267 0.000 2.786 49 T HA 0.502 5.094 4.350 0.207 -0.117 0.316 49 T C -0.241 174.594 174.700 0.225 0.000 1.503 49 T CA -1.321 60.930 62.100 0.251 0.000 1.019 49 T CB 1.840 70.888 68.868 0.301 0.000 1.415 49 T HN 0.795 9.149 8.240 0.189 0.000 0.496 50 T N 2.874 117.542 114.554 0.190 0.000 3.081 50 T HA 0.144 4.593 4.350 0.164 0.000 0.250 50 T C 0.552 175.370 174.700 0.196 0.000 1.100 50 T CA 0.445 62.646 62.100 0.168 0.000 1.038 50 T CB 0.239 69.176 68.868 0.115 0.000 0.962 50 T HN 0.080 8.424 8.240 0.174 0.000 0.516 51 L N 3.728 125.093 121.223 0.236 0.000 2.467 51 L HA 0.021 4.474 4.340 0.188 0.000 0.270 51 L C -1.413 175.616 176.870 0.266 0.000 1.205 51 L CA -1.286 53.702 54.840 0.246 0.000 0.828 51 L CB -0.886 41.355 42.059 0.304 0.000 1.101 51 L HN -0.621 7.709 8.230 0.251 0.051 0.479 52 P HA 0.067 4.611 4.420 0.206 0.000 0.276 52 P C -0.373 177.020 177.300 0.155 0.000 1.230 52 P CA -0.866 62.346 63.100 0.186 0.000 0.776 52 P CB 0.828 32.600 31.700 0.121 0.000 0.888 53 Y N 4.810 125.048 120.300 -0.104 0.000 2.128 53 Y HA -0.535 3.619 4.550 -0.661 0.000 0.284 53 Y C 0.629 176.458 175.900 -0.119 0.000 1.154 53 Y CA 4.349 62.233 58.100 -0.360 0.000 1.149 53 Y CB 0.159 38.353 38.460 -0.444 0.000 0.976 53 Y HN 0.561 8.968 8.280 0.212 0.000 0.505 54 D N -1.676 118.658 120.400 -0.110 0.000 2.218 54 D HA -0.330 4.110 4.640 -0.333 0.000 0.204 54 D C 1.956 178.221 176.300 -0.059 0.000 0.976 54 D CA 3.188 57.098 54.000 -0.148 0.000 0.853 54 D CB -0.547 40.248 40.800 -0.008 0.000 0.939 54 D HN -0.133 8.288 8.370 0.084 0.000 0.481 55 F N 0.715 120.581 119.950 -0.140 0.000 2.234 55 F HA -0.191 4.274 4.527 -0.102 0.000 0.299 55 F C 1.005 176.712 175.800 -0.154 0.000 1.087 55 F CA 2.541 60.473 58.000 -0.112 0.000 1.340 55 F CB -0.035 38.932 39.000 -0.055 0.000 1.031 55 F HN -0.575 7.797 8.300 0.169 0.029 0.500 56 I N -0.313 120.089 120.570 -0.280 0.000 2.286 56 I HA -0.465 3.397 4.170 -0.513 0.000 0.245 56 I C 1.304 177.101 176.117 -0.533 0.000 1.104 56 I CA 3.240 64.288 61.300 -0.420 0.000 1.397 56 I CB -0.259 37.602 38.000 -0.231 0.000 1.072 56 I HN -0.623 7.392 8.210 -0.153 0.102 0.417 57 L N -0.954 119.952 121.223 -0.528 0.000 2.079 57 L HA -0.534 3.441 4.340 -0.607 0.000 0.210 57 L C 2.217 178.887 176.870 -0.333 0.000 1.081 57 L CA 3.855 58.407 54.840 -0.481 0.000 0.752 57 L CB -0.875 40.943 42.059 -0.403 0.000 0.896 57 L HN -0.301 7.617 8.230 -0.519 0.000 0.433 58 E N -1.731 118.314 120.200 -0.259 0.000 2.216 58 E HA -0.259 4.002 4.350 -0.149 0.000 0.192 58 E C 2.660 179.124 176.600 -0.228 0.000 0.988 58 E CA 2.906 59.199 56.400 -0.179 0.000 0.834 58 E CB -0.278 29.383 29.700 -0.065 0.000 0.772 58 E HN -0.087 8.127 8.360 -0.243 0.000 0.479 59 K N -0.186 119.998 120.400 -0.359 0.000 2.103 59 K HA -0.155 4.000 4.320 -0.275 0.000 0.204 59 K C 2.575 179.003 176.600 -0.287 0.000 1.052 59 K CA 2.129 58.204 56.287 -0.353 0.000 0.945 59 K CB -0.188 32.010 32.500 -0.504 0.000 0.722 59 K HN -0.426 7.462 8.250 -0.443 0.097 0.443 60 I N 0.764 121.130 120.570 -0.340 0.000 2.179 60 I HA -0.471 3.542 4.170 -0.262 0.000 0.242 60 I C 1.905 177.894 176.117 -0.214 0.000 1.088 60 I CA 4.346 65.463 61.300 -0.306 0.000 1.357 60 I CB -0.201 37.531 38.000 -0.448 0.000 1.051 60 I HN 0.547 8.507 8.210 -0.417 0.000 0.409 61 K N -0.263 120.019 120.400 -0.198 0.000 2.097 61 K HA -0.369 3.879 4.320 -0.120 0.000 0.206 61 K C 2.192 178.728 176.600 -0.107 0.000 1.049 61 K CA 3.346 59.552 56.287 -0.134 0.000 0.933 61 K CB -0.199 32.230 32.500 -0.118 0.000 0.717 61 K HN 0.027 8.025 8.250 -0.236 0.110 0.442 62 K N -3.225 117.106 120.400 -0.115 0.000 2.217 62 K HA -0.195 4.083 4.320 -0.070 0.000 0.202 62 K C 2.492 179.040 176.600 -0.087 0.000 1.051 62 K CA 2.206 58.440 56.287 -0.090 0.000 0.952 62 K CB -0.084 32.363 32.500 -0.088 0.000 0.736 62 K HN -0.483 7.682 8.250 -0.141 0.000 0.453 63 T N -0.958 113.531 114.554 -0.108 0.000 2.833 63 T HA -0.314 3.989 4.350 -0.079 0.000 0.269 63 T C 0.787 175.442 174.700 -0.075 0.000 1.054 63 T CA 2.831 64.876 62.100 -0.093 0.000 1.135 63 T CB 0.426 69.227 68.868 -0.113 0.000 0.869 63 T HN -0.321 7.726 8.240 -0.137 0.111 0.466 64 G N -1.473 107.279 108.800 -0.079 0.000 2.194 64 G HA2 -0.354 3.707 3.960 -0.062 0.000 0.236 64 G HA3 -0.354 3.576 3.960 -0.050 0.000 0.236 64 G C -0.265 174.602 174.900 -0.055 0.000 0.987 64 G CA -0.111 44.953 45.100 -0.061 0.000 0.635 64 G HN -0.232 7.919 8.290 -0.098 0.080 0.520 65 K N 0.612 120.976 120.400 -0.060 0.000 2.295 65 K HA 0.049 4.347 4.320 -0.037 0.000 0.270 65 K C -0.413 176.157 176.600 -0.049 0.000 1.011 65 K CA -0.685 55.573 56.287 -0.049 0.000 0.953 65 K CB 0.536 33.008 32.500 -0.047 0.000 0.956 65 K HN -0.211 7.928 8.250 -0.072 0.067 0.477 66 E N 1.572 121.752 120.200 -0.032 0.000 2.354 66 E HA 0.025 4.357 4.350 -0.031 0.000 0.269 66 E C -0.907 175.682 176.600 -0.018 0.000 1.036 66 E CA -0.401 55.984 56.400 -0.025 0.000 0.876 66 E CB 0.953 30.644 29.700 -0.015 0.000 1.009 66 E HN 0.296 8.640 8.360 -0.026 0.000 0.416 67 V N 3.547 123.453 119.914 -0.014 0.000 2.384 67 V HA 0.184 4.311 4.120 0.012 0.000 0.287 67 V C -0.065 176.044 176.094 0.025 0.000 1.020 67 V CA -0.588 61.716 62.300 0.007 0.000 0.850 67 V CB 0.895 32.717 31.823 -0.001 0.000 0.987 67 V HN 0.268 8.448 8.190 -0.017 0.000 0.436 68 R N 7.526 128.048 120.500 0.037 0.000 2.093 68 R HA -0.096 4.259 4.340 0.026 0.000 0.224 68 R C -0.066 176.263 176.300 0.048 0.000 1.101 68 R CA 1.795 57.917 56.100 0.036 0.000 0.979 68 R CB 0.931 31.250 30.300 0.032 0.000 0.877 68 R HN 0.671 8.871 8.270 0.043 0.095 0.441 69 S N -5.899 109.846 115.700 0.075 0.000 2.587 69 S HA 0.130 4.649 4.470 0.081 0.000 0.269 69 S C -2.105 172.588 174.600 0.155 0.000 1.154 69 S CA -0.592 57.660 58.200 0.087 0.000 0.824 69 S CB 2.511 65.741 63.200 0.049 0.000 1.118 69 S HN -0.329 8.036 8.310 0.091 0.000 0.462 70 G N -2.076 106.824 108.800 0.166 0.000 2.701 70 G HA2 0.682 4.850 3.960 0.099 0.000 0.300 70 G HA3 0.682 4.897 3.960 0.424 0.000 0.300 70 G C -2.106 172.841 174.900 0.078 0.000 1.410 70 G CA -0.302 44.920 45.100 0.203 0.000 1.014 70 G HN 0.150 8.516 8.290 0.126 0.000 0.509 71 K N -0.113 120.216 120.400 -0.118 0.000 2.556 71 K HA 0.329 4.553 4.320 -0.161 0.000 0.274 71 K C -2.314 174.103 176.600 -0.305 0.000 0.966 71 K CA -0.933 55.242 56.287 -0.187 0.000 0.865 71 K CB 2.895 35.307 32.500 -0.148 0.000 1.444 71 K HN 0.389 8.458 8.250 -0.303 0.000 0.433 72 Q N 1.227 120.843 119.800 -0.308 0.000 2.214 72 Q HA 0.733 5.066 4.340 -0.267 -0.153 0.251 72 Q C -0.952 174.880 176.000 -0.281 0.000 0.936 72 Q CA -0.738 54.899 55.803 -0.277 0.000 0.894 72 Q CB 2.119 30.717 28.738 -0.233 0.000 1.252 72 Q HN 0.259 8.359 8.270 -0.282 0.000 0.448 73 L N 0.000 121.022 121.223 -0.335 0.000 2.949 73 L HA 0.000 4.234 4.340 -0.176 0.000 0.249 73 L CA 0.000 54.700 54.840 -0.233 0.000 0.813 73 L CB 0.000 41.877 42.059 -0.304 0.000 0.961 73 L HN 0.000 7.965 8.230 -0.441 0.000 0.502