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 1x62_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSIG NAQKLPMCDK CGTGIVGVFV KLRDRHRHPE CYVCTDCGTN DATA SEQUENCE LKQKGHFFVE DQIYCEKHAR ERVSGPSSG 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 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.309 116.008 115.700 -0.001 0.000 2.412 2 S HA 0.104 4.574 4.470 -0.001 0.000 0.223 2 S C 0.199 174.798 174.600 -0.001 0.000 1.048 2 S CA 0.100 58.300 58.200 -0.001 0.000 0.954 2 S CB 0.726 63.925 63.200 -0.002 0.000 0.840 2 S HN 0.069 8.378 8.310 -0.002 0.000 0.503 3 S N 0.963 116.663 115.700 -0.001 0.000 3.581 3 S HA -0.110 4.360 4.470 -0.000 0.000 0.354 3 S C 0.005 174.605 174.600 0.000 0.000 1.059 3 S CA 0.133 58.333 58.200 -0.000 0.000 1.060 3 S CB -0.295 62.905 63.200 -0.000 0.000 0.908 3 S HN -0.241 8.069 8.310 -0.001 0.000 0.475 4 G N 1.253 110.053 108.800 0.000 0.000 3.345 4 G HA2 0.035 3.995 3.960 0.001 0.000 0.202 4 G HA3 0.035 3.995 3.960 0.001 0.000 0.202 4 G C -0.512 174.388 174.900 0.001 0.000 1.740 4 G CA -0.293 44.808 45.100 0.001 0.000 0.806 4 G HN -0.377 7.902 8.290 -0.000 0.011 0.718 5 S N -0.104 115.597 115.700 0.002 0.000 3.749 5 S HA -0.175 4.297 4.470 0.003 0.000 0.348 5 S C -1.138 173.463 174.600 0.002 0.000 1.045 5 S CA -0.308 57.893 58.200 0.002 0.000 1.051 5 S CB -0.053 63.148 63.200 0.002 0.000 0.898 5 S HN -0.082 8.229 8.310 0.002 0.000 0.472 6 S N 0.135 115.837 115.700 0.002 0.000 2.617 6 S HA 0.244 4.715 4.470 0.002 0.000 0.283 6 S C 0.088 174.690 174.600 0.002 0.000 1.189 6 S CA 0.432 58.633 58.200 0.002 0.000 1.036 6 S CB 0.485 63.686 63.200 0.002 0.000 1.014 6 S HN -0.243 8.068 8.310 0.002 0.000 0.522 7 G N 3.977 112.778 108.800 0.002 0.000 2.661 7 G HA2 -0.016 3.946 3.960 0.002 0.000 0.262 7 G HA3 -0.016 3.946 3.960 0.003 0.000 0.262 7 G C -1.143 173.758 174.900 0.002 0.000 1.310 7 G CA -0.516 44.585 45.100 0.002 0.000 1.160 7 G HN -0.194 8.097 8.290 0.001 0.000 0.598 8 S N 1.187 116.887 115.700 0.001 0.000 2.505 8 S HA 0.198 4.668 4.470 0.000 0.000 0.276 8 S C 0.003 174.604 174.600 0.001 0.000 1.274 8 S CA -0.093 58.107 58.200 0.001 0.000 1.053 8 S CB 0.256 63.456 63.200 0.000 0.000 0.919 8 S HN -0.100 8.210 8.310 0.001 0.000 0.490 9 I N -0.664 119.906 120.570 -0.000 0.000 2.775 9 I HA 0.395 4.565 4.170 0.000 0.000 0.295 9 I C -0.866 175.250 176.117 -0.001 0.000 1.287 9 I CA 0.043 61.343 61.300 -0.000 0.000 1.029 9 I CB 1.744 39.744 38.000 0.001 0.000 1.282 9 I HN -0.034 8.176 8.210 -0.000 0.000 0.426 10 G N 4.702 113.501 108.800 -0.002 0.000 3.152 10 G HA2 0.020 3.978 3.960 -0.003 0.000 0.157 10 G HA3 0.020 3.978 3.960 -0.003 0.000 0.157 10 G C -0.431 174.467 174.900 -0.004 0.000 1.786 10 G CA -0.040 45.058 45.100 -0.003 0.000 1.055 10 G HN 0.081 8.370 8.290 -0.001 0.000 0.528 11 N N 1.142 119.840 118.700 -0.005 0.000 2.344 11 N HA 0.193 4.928 4.740 -0.008 0.000 0.236 11 N C -0.827 174.680 175.510 -0.006 0.000 1.279 11 N CA 1.061 54.107 53.050 -0.006 0.000 0.882 11 N CB 1.220 39.703 38.487 -0.006 0.000 1.110 11 N HN 0.347 8.725 8.380 -0.004 0.000 0.436 12 A N 0.646 123.460 122.820 -0.009 0.000 2.547 12 A HA 0.111 4.428 4.320 -0.005 0.000 0.297 12 A C -1.014 176.562 177.584 -0.013 0.000 1.056 12 A CA -0.419 51.613 52.037 -0.008 0.000 0.688 12 A CB 1.790 20.785 19.000 -0.008 0.000 1.282 12 A HN -0.092 8.051 8.150 -0.011 0.000 0.400 13 Q N 0.657 120.452 119.800 -0.009 0.000 2.283 13 Q HA -0.092 4.241 4.340 -0.013 0.000 0.301 13 Q C -0.704 175.280 176.000 -0.026 0.000 1.063 13 Q CA 0.530 56.325 55.803 -0.013 0.000 0.952 13 Q CB 0.637 29.373 28.738 -0.003 0.000 1.166 13 Q HN -0.178 8.089 8.270 -0.005 0.000 0.381 14 K N 3.152 123.529 120.400 -0.037 0.000 2.484 14 K HA -0.161 4.122 4.320 -0.062 0.000 0.280 14 K C -1.407 175.140 176.600 -0.088 0.000 1.013 14 K CA 0.866 57.115 56.287 -0.063 0.000 1.029 14 K CB 0.186 32.645 32.500 -0.068 0.000 0.902 14 K HN 0.237 8.469 8.250 -0.031 0.000 0.481 15 L N 6.359 127.510 121.223 -0.119 0.000 2.381 15 L HA 0.459 4.695 4.340 -0.173 0.000 0.268 15 L C -1.840 174.865 176.870 -0.276 0.000 0.997 15 L CA -3.608 51.130 54.840 -0.171 0.000 0.818 15 L CB 2.295 44.285 42.059 -0.115 0.000 1.310 15 L HN -0.162 8.003 8.230 -0.108 0.000 0.416 16 P HA -0.008 4.054 4.420 -0.596 0.000 0.266 16 P C -1.048 175.995 177.300 -0.427 0.000 1.419 16 P CA -0.561 62.175 63.100 -0.606 0.000 1.112 16 P CB -1.004 30.103 31.700 -0.987 0.000 1.438 17 M N 2.448 121.879 119.600 -0.282 0.000 2.260 17 M HA -0.138 4.401 4.480 -0.200 -0.179 0.348 17 M C -0.361 175.819 176.300 -0.200 0.000 1.342 17 M CA 0.424 55.604 55.300 -0.199 0.000 1.040 17 M CB -0.418 32.113 32.600 -0.116 0.000 1.810 17 M HN -0.481 7.655 8.290 -0.257 0.000 0.453 18 C N 5.892 125.042 119.300 -0.251 0.000 2.746 18 C HA -0.252 4.210 4.460 -0.238 -0.144 0.403 18 C C 1.043 175.997 174.990 -0.061 0.000 1.270 18 C CA 1.333 60.228 59.018 -0.204 0.000 1.978 18 C CB 1.828 29.471 27.740 -0.162 0.000 2.724 18 C HN 0.242 8.304 8.230 -0.280 0.000 0.678 19 D N 3.557 123.940 120.400 -0.027 0.000 2.338 19 D HA -0.064 4.571 4.640 -0.008 0.000 0.224 19 D C 1.089 177.394 176.300 0.008 0.000 0.967 19 D CA 1.818 55.815 54.000 -0.006 0.000 0.896 19 D CB 0.853 41.651 40.800 -0.003 0.000 1.028 19 D HN 0.140 8.492 8.370 -0.030 0.000 0.493 20 K N -1.042 119.370 120.400 0.019 0.000 2.001 20 K HA -0.314 4.006 4.320 0.001 0.000 0.214 20 K C 1.292 177.912 176.600 0.034 0.000 1.050 20 K CA 2.702 59.002 56.287 0.022 0.000 0.934 20 K CB 0.145 32.668 32.500 0.038 0.000 0.718 20 K HN -0.193 8.071 8.250 0.023 0.000 0.443 21 C N -5.122 114.216 119.300 0.064 0.000 2.611 21 C HA 0.181 4.664 4.460 0.039 0.000 0.283 21 C C -0.005 175.012 174.990 0.045 0.000 1.340 21 C CA -0.244 58.809 59.018 0.058 0.000 1.716 21 C CB 1.279 29.069 27.740 0.082 0.000 2.134 21 C HN -0.338 7.951 8.230 0.098 0.000 0.526 22 G N 2.286 111.118 108.800 0.053 0.000 2.797 22 G HA2 -0.195 4.010 3.960 0.003 0.000 0.192 22 G HA3 -0.195 3.775 3.960 0.016 0.000 0.192 22 G C -1.425 173.494 174.900 0.030 0.000 1.101 22 G CA -0.292 44.822 45.100 0.023 0.000 0.930 22 G HN 0.077 8.416 8.290 0.081 0.000 0.512 23 T N -2.603 111.986 114.554 0.058 0.000 2.933 23 T HA 0.153 4.522 4.350 0.031 0.000 0.305 23 T C 0.226 174.951 174.700 0.042 0.000 1.092 23 T CA -2.143 59.998 62.100 0.068 0.000 1.008 23 T CB 2.275 71.212 68.868 0.115 0.000 1.102 23 T HN -0.713 7.570 8.240 0.071 0.000 0.469 24 G N 3.148 111.952 108.800 0.005 0.000 2.138 24 G HA2 -0.167 3.735 3.960 -0.097 0.000 0.256 24 G HA3 -0.167 3.776 3.960 -0.028 0.000 0.256 24 G C -0.289 174.612 174.900 0.001 0.000 1.141 24 G CA -0.104 44.974 45.100 -0.037 0.000 0.967 24 G HN 0.223 8.517 8.290 0.007 0.000 0.435 25 I N 4.641 125.139 120.570 -0.120 0.000 2.662 25 I HA -0.020 4.284 4.170 0.223 0.000 0.291 25 I C -0.080 176.051 176.117 0.023 0.000 1.046 25 I CA 0.404 61.660 61.300 -0.073 0.000 1.361 25 I CB 1.169 38.921 38.000 -0.413 0.000 1.429 25 I HN -0.786 7.290 8.210 -0.224 0.000 0.558 26 V N 4.691 124.701 119.914 0.161 0.000 2.777 26 V HA 0.087 4.291 4.120 0.139 0.000 0.306 26 V C -0.704 175.520 176.094 0.217 0.000 1.112 26 V CA -0.705 61.690 62.300 0.159 0.000 0.917 26 V CB 2.294 34.179 31.823 0.104 0.000 1.018 26 V HN 0.259 8.600 8.190 0.252 0.000 0.426 27 G N 6.009 114.943 108.800 0.223 0.000 2.498 27 G HA2 -0.271 3.750 3.960 0.103 0.000 0.251 27 G HA3 -0.271 3.759 3.960 0.117 0.000 0.251 27 G C -1.325 173.660 174.900 0.142 0.000 1.170 27 G CA -0.416 44.776 45.100 0.154 0.000 0.944 27 G HN -0.033 8.390 8.290 0.222 0.000 0.567 28 V N 3.059 122.999 119.914 0.044 0.000 2.655 28 V HA 0.014 3.958 4.120 -0.294 0.000 0.300 28 V C -1.199 174.934 176.094 0.065 0.000 1.044 28 V CA 0.247 62.497 62.300 -0.084 0.000 1.095 28 V CB 0.546 32.343 31.823 -0.044 0.000 0.952 28 V HN 0.038 8.261 8.190 0.054 0.000 0.485 29 F N 2.921 122.886 119.950 0.025 0.000 2.817 29 F HA 0.245 4.879 4.527 0.050 -0.077 0.317 29 F C -2.864 172.910 175.800 -0.043 0.000 1.168 29 F CA -2.082 55.928 58.000 0.016 0.000 0.911 29 F CB 1.216 40.220 39.000 0.007 0.000 1.337 29 F HN -0.614 7.314 8.300 -0.620 0.000 0.464 30 V N 2.216 122.286 119.914 0.260 0.000 2.294 30 V HA 0.125 4.193 4.120 -0.087 0.000 0.272 30 V C -0.958 175.169 176.094 0.055 0.000 1.027 30 V CA -0.838 61.456 62.300 -0.010 0.000 0.823 30 V CB 0.218 31.833 31.823 -0.346 0.000 1.030 30 V HN 0.176 8.538 8.190 0.287 0.000 0.457 31 K N 7.698 128.166 120.400 0.114 0.000 2.349 31 K HA -0.088 4.126 4.320 -0.178 0.000 0.288 31 K C -0.844 175.643 176.600 -0.190 0.000 1.058 31 K CA -0.351 55.901 56.287 -0.058 0.000 0.953 31 K CB -0.068 32.471 32.500 0.066 0.000 0.997 31 K HN 0.205 8.513 8.250 0.098 0.000 0.477 32 L N 5.580 126.641 121.223 -0.270 0.000 2.431 32 L HA 0.205 4.534 4.340 -0.019 0.000 0.260 32 L C 0.340 177.176 176.870 -0.057 0.000 1.098 32 L CA -0.698 54.087 54.840 -0.092 0.000 0.800 32 L CB 0.805 42.843 42.059 -0.036 0.000 1.210 32 L HN 0.588 8.479 8.230 -0.422 0.086 0.465 33 R N -0.639 119.932 120.500 0.118 0.000 2.222 33 R HA -0.416 3.962 4.340 0.063 0.000 0.235 33 R C 0.521 176.831 176.300 0.017 0.000 1.112 33 R CA 3.441 59.599 56.100 0.096 0.000 0.897 33 R CB 0.158 30.572 30.300 0.190 0.000 0.882 33 R HN 0.293 8.717 8.270 0.255 0.000 0.429 34 D N -6.339 114.077 120.400 0.027 0.000 2.469 34 D HA 0.106 4.758 4.640 0.021 0.000 0.213 34 D C -0.306 176.019 176.300 0.042 0.000 1.135 34 D CA 0.361 54.371 54.000 0.017 0.000 0.834 34 D CB 0.663 41.464 40.800 0.003 0.000 1.009 34 D HN 0.078 8.493 8.370 0.075 0.000 0.507 35 R N -2.050 118.455 120.500 0.008 0.000 2.943 35 R HA 0.441 4.887 4.340 0.175 0.000 0.246 35 R C -1.311 174.912 176.300 -0.127 0.000 1.201 35 R CA -1.416 54.719 56.100 0.059 0.000 1.056 35 R CB 2.326 32.666 30.300 0.066 0.000 1.243 35 R HN -0.572 7.623 8.270 0.007 0.080 0.498 36 H N -2.664 116.361 119.070 -0.075 0.000 2.851 36 H HA 0.515 5.017 4.556 -0.090 0.000 0.372 36 H C -0.391 174.846 175.328 -0.151 0.000 1.158 36 H CA -0.317 55.648 56.048 -0.137 0.000 1.159 36 H CB 3.543 33.148 29.762 -0.262 0.000 1.757 36 H HN 0.229 8.600 8.280 0.151 0.000 0.546 37 R N -1.839 118.636 120.500 -0.041 0.000 2.781 37 R HA 0.348 4.625 4.340 -0.105 0.000 0.269 37 R C -1.952 174.329 176.300 -0.032 0.000 1.025 37 R CA -1.471 54.599 56.100 -0.050 0.000 0.914 37 R CB 5.103 35.421 30.300 0.030 0.000 1.236 37 R HN 0.053 8.309 8.270 -0.023 0.000 0.465 38 H N 0.887 120.010 119.070 0.088 0.000 2.603 38 H HA 0.170 4.819 4.556 0.154 0.000 0.370 38 H C 0.035 175.446 175.328 0.139 0.000 1.225 38 H CA -0.257 55.862 56.048 0.118 0.000 1.410 38 H CB 0.144 29.955 29.762 0.081 0.000 1.495 38 H HN -0.158 8.188 8.280 0.110 0.000 0.602 39 P HA -0.108 4.409 4.420 0.162 0.000 0.230 39 P C -0.821 176.587 177.300 0.179 0.000 1.158 39 P CA 1.363 64.578 63.100 0.191 0.000 0.769 39 P CB 0.307 32.093 31.700 0.144 0.000 0.807 40 E N -5.086 115.219 120.200 0.175 0.000 2.399 40 E HA 0.063 4.479 4.350 0.109 0.000 0.205 40 E C 1.972 178.645 176.600 0.121 0.000 0.906 40 E CA 0.262 56.732 56.400 0.117 0.000 0.998 40 E CB 0.005 29.739 29.700 0.057 0.000 1.002 40 E HN 0.158 8.579 8.360 0.218 0.069 0.501 41 C N 0.043 119.443 119.300 0.166 0.000 2.464 41 C HA -0.084 4.427 4.460 0.084 0.000 0.278 41 C C 1.139 176.209 174.990 0.135 0.000 1.375 41 C CA 2.156 61.255 59.018 0.135 0.000 1.761 41 C CB -2.037 25.804 27.740 0.170 0.000 1.944 41 C HN 0.082 8.352 8.230 0.226 0.096 0.509 42 Y N 0.121 120.443 120.300 0.035 0.000 2.332 42 Y HA -0.316 4.208 4.550 -0.043 0.000 0.283 42 Y C -0.100 175.797 175.900 -0.006 0.000 1.186 42 Y CA 0.795 58.895 58.100 -0.001 0.000 1.266 42 Y CB -0.063 38.414 38.460 0.027 0.000 0.973 42 Y HN -0.518 7.921 8.280 0.303 0.023 0.548 43 V N -7.545 112.334 119.914 -0.058 0.000 3.209 43 V HA -0.266 3.905 4.120 -0.209 -0.177 0.305 43 V C 0.356 176.361 176.094 -0.148 0.000 1.127 43 V CA -0.170 62.052 62.300 -0.130 0.000 1.235 43 V CB 0.268 32.072 31.823 -0.032 0.000 0.987 43 V HN -0.919 7.242 8.190 0.061 0.065 0.499 44 C N 3.869 123.101 119.300 -0.113 0.000 2.692 44 C HA -0.268 4.124 4.460 -0.114 0.000 0.409 44 C C 1.810 176.772 174.990 -0.047 0.000 1.284 44 C CA 1.538 60.521 59.018 -0.058 0.000 1.909 44 C CB 0.708 28.488 27.740 0.065 0.000 2.713 44 C HN -0.081 8.153 8.230 -0.097 -0.062 0.649 45 T N 6.123 120.631 114.554 -0.077 0.000 3.009 45 T HA -0.033 4.282 4.350 -0.059 0.000 0.258 45 T C 0.296 175.024 174.700 0.047 0.000 1.063 45 T CA 3.343 65.408 62.100 -0.059 0.000 1.139 45 T CB -0.042 68.701 68.868 -0.208 0.000 0.890 45 T HN 0.348 8.514 8.240 -0.122 0.000 0.471 46 D N -0.035 120.429 120.400 0.105 0.000 2.077 46 D HA -0.096 4.504 4.640 -0.068 0.000 0.197 46 D C 0.934 177.214 176.300 -0.034 0.000 0.983 46 D CA 2.212 56.157 54.000 -0.092 0.000 0.841 46 D CB 1.022 41.431 40.800 -0.651 0.000 0.992 46 D HN -0.410 8.101 8.370 0.234 0.000 0.450 47 C N -3.946 115.402 119.300 0.080 0.000 2.684 47 C HA 0.317 4.831 4.460 0.088 0.000 0.283 47 C C 0.299 175.327 174.990 0.064 0.000 1.346 47 C CA 0.471 59.559 59.018 0.117 0.000 1.707 47 C CB 2.055 29.918 27.740 0.204 0.000 2.137 47 C HN -0.194 8.126 8.230 0.151 0.000 0.544 48 G N 1.379 110.214 108.800 0.058 0.000 2.565 48 G HA2 -0.195 4.008 3.960 0.005 0.000 0.156 48 G HA3 -0.195 3.777 3.960 0.020 0.000 0.156 48 G C -1.193 173.715 174.900 0.013 0.000 1.074 48 G CA -0.482 44.631 45.100 0.022 0.000 0.804 48 G HN -0.129 8.213 8.290 0.087 0.000 0.496 49 T N -0.444 114.114 114.554 0.006 0.000 2.902 49 T HA 0.042 4.392 4.350 0.002 0.000 0.283 49 T C -0.463 174.213 174.700 -0.040 0.000 1.009 49 T CA -2.002 60.094 62.100 -0.007 0.000 1.051 49 T CB 1.787 70.654 68.868 -0.003 0.000 0.999 49 T HN -0.245 8.004 8.240 0.016 0.000 0.474 50 N N 7.467 126.155 118.700 -0.019 0.000 2.412 50 N HA -0.152 4.578 4.740 -0.017 0.000 0.279 50 N C 0.115 175.596 175.510 -0.049 0.000 1.287 50 N CA 1.157 54.199 53.050 -0.014 0.000 0.948 50 N CB -0.159 38.346 38.487 0.031 0.000 1.255 50 N HN 0.506 8.884 8.380 -0.003 0.000 0.485 51 L N 3.728 124.830 121.223 -0.201 0.000 2.645 51 L HA -0.125 4.147 4.340 -0.113 0.000 0.235 51 L C 0.576 177.477 176.870 0.052 0.000 1.150 51 L CA 0.318 54.997 54.840 -0.267 0.000 0.911 51 L CB -0.795 40.835 42.059 -0.716 0.000 1.077 51 L HN 0.193 8.239 8.230 -0.307 0.000 0.438 52 K N -0.166 120.367 120.400 0.222 0.000 2.001 52 K HA -0.381 4.270 4.320 0.551 0.000 0.214 52 K C 1.645 178.370 176.600 0.208 0.000 1.050 52 K CA 2.877 59.362 56.287 0.330 0.000 0.934 52 K CB -0.370 32.243 32.500 0.188 0.000 0.718 52 K HN -0.055 8.158 8.250 0.126 0.112 0.443 53 Q N -3.145 116.727 119.800 0.119 0.000 2.200 53 Q HA -0.024 4.364 4.340 0.079 0.000 0.197 53 Q C 1.940 177.984 176.000 0.074 0.000 0.953 53 Q CA 1.290 57.142 55.803 0.080 0.000 0.851 53 Q CB 0.328 29.097 28.738 0.052 0.000 0.938 53 Q HN 0.112 8.441 8.270 0.098 0.000 0.488 54 K N -1.347 119.089 120.400 0.060 0.000 2.020 54 K HA -0.247 4.104 4.320 0.051 0.000 0.212 54 K C 0.511 177.161 176.600 0.084 0.000 1.050 54 K CA 1.077 57.397 56.287 0.055 0.000 0.929 54 K CB 0.468 32.984 32.500 0.028 0.000 0.714 54 K HN 0.054 8.335 8.250 0.052 0.000 0.443 55 G N -2.518 106.336 108.800 0.089 0.000 2.497 55 G HA2 -0.266 3.848 3.960 0.181 0.000 0.686 55 G HA3 -0.266 3.742 3.960 0.080 0.000 0.686 55 G C -2.463 172.503 174.900 0.109 0.000 1.288 55 G CA -0.708 44.458 45.100 0.110 0.000 0.899 55 G HN -0.527 7.676 8.290 0.067 0.127 0.608 56 H N -1.090 118.015 119.070 0.057 0.000 2.679 56 H HA 0.811 5.535 4.556 0.043 -0.142 0.367 56 H C -1.862 173.461 175.328 -0.010 0.000 1.162 56 H CA -2.919 53.130 56.048 0.001 0.000 1.181 56 H CB 2.651 32.353 29.762 -0.101 0.000 1.693 56 H HN -0.191 8.041 8.280 -0.079 0.000 0.538 57 F N -0.162 119.779 119.950 -0.015 0.000 2.575 57 F HA 0.235 4.650 4.527 -0.187 0.000 0.330 57 F C -1.550 174.258 175.800 0.013 0.000 1.056 57 F CA -2.055 55.921 58.000 -0.040 0.000 0.964 57 F CB 4.033 43.079 39.000 0.077 0.000 1.258 57 F HN 0.012 8.582 8.300 0.450 0.000 0.484 58 F N 0.662 120.819 119.950 0.346 0.000 2.375 58 F HA 0.690 5.582 4.527 0.276 -0.200 0.361 58 F C -0.089 175.872 175.800 0.268 0.000 1.117 58 F CA -1.387 56.774 58.000 0.269 0.000 1.037 58 F CB 0.953 40.051 39.000 0.163 0.000 1.192 58 F HN 0.069 8.569 8.300 0.334 0.000 0.452 59 V N 5.357 125.569 119.914 0.498 0.000 2.532 59 V HA 0.140 4.438 4.120 0.298 0.000 0.294 59 V C -0.756 175.543 176.094 0.342 0.000 1.036 59 V CA -0.375 62.153 62.300 0.380 0.000 0.876 59 V CB 2.457 34.487 31.823 0.344 0.000 1.012 59 V HN 0.187 8.684 8.190 0.512 0.000 0.432 60 E N 6.324 126.657 120.200 0.221 0.000 2.389 60 E HA -0.371 4.050 4.350 0.119 0.000 0.243 60 E C -1.184 175.518 176.600 0.169 0.000 1.154 60 E CA 0.780 57.279 56.400 0.165 0.000 0.723 60 E CB -0.806 28.984 29.700 0.151 0.000 1.261 60 E HN 0.624 9.098 8.360 0.190 0.000 0.390 61 D N -5.191 115.315 120.400 0.177 0.000 2.870 61 D HA -0.375 4.356 4.640 0.151 0.000 0.228 61 D C -1.775 174.628 176.300 0.171 0.000 1.147 61 D CA 1.389 55.480 54.000 0.152 0.000 0.757 61 D CB -0.384 40.464 40.800 0.080 0.000 1.091 61 D HN 0.138 8.613 8.370 0.188 0.007 0.429 62 Q N -5.652 114.281 119.800 0.221 0.000 2.668 62 Q HA 0.339 4.666 4.340 -0.021 0.000 0.298 62 Q C -1.202 174.736 176.000 -0.103 0.000 1.071 62 Q CA -2.062 53.756 55.803 0.025 0.000 0.789 62 Q CB 4.014 32.764 28.738 0.021 0.000 1.497 62 Q HN -0.921 7.406 8.270 0.313 0.131 0.460 63 I N -5.149 115.092 120.570 -0.549 0.000 2.545 63 I HA 0.986 5.348 4.170 -0.170 -0.294 0.292 63 I C -1.676 173.959 176.117 -0.804 0.000 1.040 63 I CA -1.754 59.264 61.300 -0.470 0.000 1.068 63 I CB 2.822 40.577 38.000 -0.409 0.000 1.251 63 I HN 0.240 8.038 8.210 -0.688 0.000 0.424 64 Y N 1.418 121.762 120.300 0.074 0.000 2.689 64 Y HA 0.405 4.965 4.550 0.017 0.000 0.333 64 Y C -0.602 175.332 175.900 0.057 0.000 1.190 64 Y CA -1.480 56.650 58.100 0.050 0.000 1.063 64 Y CB 4.276 42.766 38.460 0.050 0.000 1.294 64 Y HN -0.434 7.948 8.280 0.169 0.000 0.466 65 C N -2.096 117.326 119.300 0.204 0.000 2.452 65 C HA 0.567 5.068 4.460 0.069 0.000 0.379 65 C C 1.540 176.473 174.990 -0.095 0.000 1.275 65 C CA -1.777 57.279 59.018 0.062 0.000 2.056 65 C CB 1.816 29.578 27.740 0.037 0.000 2.506 65 C HN 0.368 8.775 8.230 0.295 0.000 0.560 66 E N 5.909 125.972 120.200 -0.229 0.000 2.233 66 E HA -0.603 2.962 4.350 -1.309 0.000 0.210 66 E C 0.849 177.231 176.600 -0.363 0.000 1.046 66 E CA 3.985 60.046 56.400 -0.565 0.000 0.844 66 E CB -0.188 29.347 29.700 -0.275 0.000 0.741 66 E HN 0.669 8.997 8.360 -0.054 0.000 0.465 67 K N -1.532 118.735 120.400 -0.221 0.000 2.026 67 K HA -0.269 3.930 4.320 -0.201 0.000 0.208 67 K C 2.469 178.929 176.600 -0.233 0.000 1.048 67 K CA 3.159 59.309 56.287 -0.228 0.000 0.929 67 K CB -0.336 32.009 32.500 -0.259 0.000 0.713 67 K HN -0.024 8.097 8.250 -0.170 0.027 0.439 68 H N -1.220 117.776 119.070 -0.124 0.000 2.355 68 H HA -0.157 4.324 4.556 -0.125 0.000 0.303 68 H C 1.839 177.052 175.328 -0.192 0.000 1.061 68 H CA 2.907 58.878 56.048 -0.129 0.000 1.368 68 H CB 0.591 30.311 29.762 -0.071 0.000 1.412 68 H HN 0.025 8.171 8.280 -0.081 0.086 0.523 69 A N -0.970 121.818 122.820 -0.053 0.000 1.881 69 A HA -0.448 3.835 4.320 -0.061 0.000 0.219 69 A C 1.468 178.945 177.584 -0.178 0.000 1.215 69 A CA 3.492 55.453 52.037 -0.126 0.000 0.648 69 A CB -0.801 18.040 19.000 -0.265 0.000 0.832 69 A HN 0.601 8.639 8.150 0.001 0.112 0.455 70 R N -2.844 117.485 120.500 -0.285 0.000 2.119 70 R HA -0.399 3.853 4.340 -0.148 0.000 0.246 70 R C 2.154 178.394 176.300 -0.099 0.000 1.146 70 R CA 3.456 59.445 56.100 -0.184 0.000 0.962 70 R CB -0.836 29.347 30.300 -0.194 0.000 0.863 70 R HN -0.253 7.770 8.270 -0.411 0.000 0.442 71 E N -1.172 118.971 120.200 -0.095 0.000 2.110 71 E HA -0.301 4.017 4.350 -0.054 0.000 0.193 71 E C 1.969 178.530 176.600 -0.064 0.000 0.988 71 E CA 2.682 59.045 56.400 -0.062 0.000 0.804 71 E CB -0.643 29.036 29.700 -0.035 0.000 0.745 71 E HN -0.600 7.596 8.360 -0.112 0.096 0.458 72 R N -1.841 118.603 120.500 -0.094 0.000 2.055 72 R HA -0.228 4.052 4.340 -0.100 0.000 0.228 72 R C 2.185 178.460 176.300 -0.041 0.000 1.143 72 R CA 2.820 58.858 56.100 -0.104 0.000 0.945 72 R CB 0.206 30.382 30.300 -0.206 0.000 0.841 72 R HN -0.320 7.766 8.270 -0.111 0.118 0.429 73 V N -2.497 117.410 119.914 -0.010 0.000 2.568 73 V HA -0.171 3.979 4.120 0.050 0.000 0.253 73 V C -0.025 176.081 176.094 0.020 0.000 1.072 73 V CA 1.943 64.265 62.300 0.036 0.000 1.084 73 V CB 0.265 32.139 31.823 0.086 0.000 0.676 73 V HN 0.015 8.191 8.190 -0.023 0.000 0.469 74 S N -1.174 114.524 115.700 -0.003 0.000 2.640 74 S HA 0.121 4.594 4.470 0.006 0.000 0.320 74 S C -1.544 173.048 174.600 -0.014 0.000 1.097 74 S CA -0.881 57.316 58.200 -0.004 0.000 1.092 74 S CB 0.380 63.576 63.200 -0.008 0.000 0.988 74 S HN -0.495 7.768 8.310 -0.020 0.036 0.470 75 G N 4.690 113.485 108.800 -0.008 0.000 2.288 75 G HA2 -0.132 3.822 3.960 -0.010 0.000 0.227 75 G HA3 -0.132 3.817 3.960 -0.018 0.000 0.227 75 G C -2.639 172.256 174.900 -0.009 0.000 1.339 75 G CA -0.265 44.828 45.100 -0.012 0.000 1.057 75 G HN -0.288 8.001 8.290 -0.002 0.000 0.470 76 P HA 0.288 4.704 4.420 -0.006 0.000 0.282 76 P C -1.360 175.935 177.300 -0.009 0.000 1.286 76 P CA -0.549 62.545 63.100 -0.010 0.000 0.777 76 P CB 0.744 32.436 31.700 -0.012 0.000 1.184 77 S N -1.053 114.643 115.700 -0.006 0.000 2.779 77 S HA 0.221 4.688 4.470 -0.005 0.000 0.293 77 S C -0.480 174.118 174.600 -0.003 0.000 1.150 77 S CA -0.280 57.918 58.200 -0.003 0.000 1.057 77 S CB 0.800 64.002 63.200 0.003 0.000 1.021 77 S HN 0.049 8.356 8.310 -0.005 0.000 0.485 78 S N 4.496 120.192 115.700 -0.006 0.000 2.448 78 S HA 0.183 4.651 4.470 -0.004 0.000 0.279 78 S C 1.050 175.652 174.600 0.003 0.000 1.195 78 S CA -0.398 57.799 58.200 -0.004 0.000 1.051 78 S CB 0.386 63.581 63.200 -0.010 0.000 0.948 78 S HN 0.212 8.516 8.310 -0.010 0.000 0.493 79 G N 0.000 108.802 108.800 0.004 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 79 G CA 0.000 45.104 45.100 0.007 0.000 0.502 79 G HN 0.000 8.291 8.290 0.002 0.000 0.925