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 2dmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAYP DFAPQKFKEK TQGQVKILED SFLKSSFPTQ AELDRLRVET DATA SEQUENCE KLSRREIDSW FSERRKLRDS MEQAVLDSMG SGKSGPSSG 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 -0.877 114.823 115.700 -0.000 0.000 2.671 2 S HA 0.469 4.938 4.470 -0.002 0.000 0.299 2 S C 0.205 174.804 174.600 -0.002 0.000 1.116 2 S CA -0.724 57.476 58.200 -0.001 0.000 0.912 2 S CB 3.268 66.469 63.200 0.002 0.000 1.130 2 S HN 0.429 8.740 8.310 0.001 0.000 0.501 3 S N 1.646 117.343 115.700 -0.005 0.000 2.371 3 S HA -0.063 4.404 4.470 -0.006 0.000 0.224 3 S C 0.720 175.317 174.600 -0.005 0.000 1.029 3 S CA 0.690 58.886 58.200 -0.007 0.000 0.978 3 S CB 0.096 63.290 63.200 -0.011 0.000 0.833 3 S HN 0.335 8.641 8.310 -0.006 0.000 0.466 4 G N 1.109 109.907 108.800 -0.004 0.000 2.524 4 G HA2 0.187 4.147 3.960 -0.000 0.000 0.310 4 G HA3 0.187 4.145 3.960 -0.004 0.000 0.310 4 G C -1.101 173.805 174.900 0.009 0.000 1.279 4 G CA -0.580 44.520 45.100 -0.000 0.000 0.974 4 G HN -0.533 7.755 8.290 -0.005 0.000 0.484 5 S N 0.614 116.322 115.700 0.013 0.000 2.580 5 S HA -0.101 4.378 4.470 0.015 0.000 0.266 5 S C 0.573 175.194 174.600 0.035 0.000 1.354 5 S CA -0.185 58.026 58.200 0.019 0.000 1.008 5 S CB 0.742 63.952 63.200 0.015 0.000 0.898 5 S HN -0.027 8.289 8.310 0.010 0.000 0.555 6 S N 2.137 117.859 115.700 0.036 0.000 2.422 6 S HA 0.061 4.579 4.470 0.079 0.000 0.283 6 S C 0.003 174.641 174.600 0.063 0.000 1.163 6 S CA 0.716 58.950 58.200 0.056 0.000 1.054 6 S CB -0.179 63.044 63.200 0.039 0.000 0.967 6 S HN 0.220 8.544 8.310 0.024 0.000 0.499 7 G N 2.452 111.317 108.800 0.110 0.000 2.620 7 G HA2 0.268 4.264 3.960 0.060 0.000 0.301 7 G HA3 0.268 4.294 3.960 0.109 0.000 0.301 7 G C -2.150 172.838 174.900 0.147 0.000 1.347 7 G CA -0.072 45.091 45.100 0.106 0.000 0.971 7 G HN -0.143 8.241 8.290 0.156 0.000 0.488 8 A N 1.434 124.279 122.820 0.043 0.000 2.366 8 A HA 0.010 4.158 4.320 -0.286 0.000 0.249 8 A C -1.281 176.327 177.584 0.040 0.000 1.084 8 A CA 0.643 52.627 52.037 -0.088 0.000 0.794 8 A CB 0.575 19.531 19.000 -0.073 0.000 1.034 8 A HN 0.208 8.378 8.150 0.032 0.000 0.491 9 Y N -3.200 117.119 120.300 0.031 0.000 2.604 9 Y HA 0.208 4.774 4.550 0.026 0.000 0.331 9 Y C -2.553 173.370 175.900 0.039 0.000 1.158 9 Y CA -3.902 54.215 58.100 0.027 0.000 1.056 9 Y CB -0.090 38.379 38.460 0.015 0.000 1.330 9 Y HN -0.430 7.506 8.280 -0.573 0.000 0.457 10 P HA 0.068 4.558 4.420 0.118 0.000 0.267 10 P C -1.585 175.860 177.300 0.240 0.000 1.328 10 P CA 0.702 63.906 63.100 0.173 0.000 0.990 10 P CB -0.805 30.976 31.700 0.135 0.000 1.168 11 D N 3.324 123.855 120.400 0.220 0.000 2.648 11 D HA 0.007 4.823 4.640 0.294 0.000 0.244 11 D C -1.647 174.771 176.300 0.197 0.000 1.244 11 D CA -0.184 53.958 54.000 0.236 0.000 0.772 11 D CB 1.911 42.886 40.800 0.293 0.000 1.379 11 D HN -0.202 8.248 8.370 0.134 0.000 0.428 12 F N -0.858 119.126 119.950 0.056 0.000 2.361 12 F HA 0.562 5.087 4.527 -0.004 0.000 0.364 12 F C -1.160 174.639 175.800 -0.000 0.000 1.117 12 F CA -1.730 56.277 58.000 0.012 0.000 1.071 12 F CB 0.846 39.850 39.000 0.006 0.000 1.188 12 F HN 0.061 8.354 8.300 -0.011 0.000 0.464 13 A N 6.646 129.431 122.820 -0.059 0.000 2.366 13 A HA 0.224 4.437 4.320 -0.178 0.000 0.272 13 A C -1.171 176.366 177.584 -0.080 0.000 1.135 13 A CA -2.045 49.917 52.037 -0.126 0.000 0.804 13 A CB -0.043 18.875 19.000 -0.137 0.000 1.064 13 A HN 0.296 8.437 8.150 -0.016 0.000 0.499 14 P HA -0.079 4.362 4.420 0.035 0.000 0.230 14 P C -0.798 176.471 177.300 -0.052 0.000 1.158 14 P CA 0.641 63.727 63.100 -0.023 0.000 0.769 14 P CB 0.466 32.151 31.700 -0.025 0.000 0.807 15 Q N 0.034 119.778 119.800 -0.094 0.000 2.293 15 Q HA 0.091 4.385 4.340 -0.077 0.000 0.261 15 Q C -0.740 175.138 176.000 -0.203 0.000 0.960 15 Q CA -1.056 54.683 55.803 -0.106 0.000 0.882 15 Q CB 1.291 29.982 28.738 -0.077 0.000 1.275 15 Q HN -0.493 7.650 8.270 -0.106 0.063 0.445 16 K N 6.042 126.334 120.400 -0.180 0.000 2.202 16 K HA 0.016 4.048 4.320 -0.481 0.000 0.264 16 K C -0.295 176.174 176.600 -0.219 0.000 1.010 16 K CA -0.193 55.931 56.287 -0.272 0.000 0.940 16 K CB 0.756 33.188 32.500 -0.114 0.000 0.983 16 K HN 0.150 8.335 8.250 -0.108 0.000 0.475 17 F N 1.155 121.112 119.950 0.012 0.000 2.612 17 F HA -0.145 4.386 4.527 0.007 0.000 0.389 17 F C 0.396 176.205 175.800 0.014 0.000 1.055 17 F CA 0.188 58.194 58.000 0.011 0.000 1.232 17 F CB 0.197 39.204 39.000 0.012 0.000 1.044 17 F HN -0.015 7.849 8.300 -0.727 0.000 0.560 18 K N 4.217 124.725 120.400 0.180 0.000 2.166 18 K HA 0.250 4.628 4.320 0.097 0.000 0.245 18 K C -0.187 176.475 176.600 0.104 0.000 0.967 18 K CA -1.030 55.322 56.287 0.108 0.000 0.863 18 K CB 1.137 33.677 32.500 0.066 0.000 1.107 18 K HN -0.064 8.300 8.250 0.189 0.000 0.436 19 E N 0.595 120.842 120.200 0.078 0.000 2.418 19 E HA -0.105 4.292 4.350 0.077 0.000 0.261 19 E C -0.415 176.225 176.600 0.067 0.000 1.070 19 E CA -0.188 56.255 56.400 0.071 0.000 0.931 19 E CB 0.275 30.009 29.700 0.056 0.000 0.954 19 E HN 0.077 8.477 8.360 0.067 0.000 0.439 20 K N 3.366 123.811 120.400 0.076 0.000 2.466 20 K HA -0.178 4.296 4.320 0.049 -0.125 0.278 20 K C 0.383 177.009 176.600 0.044 0.000 1.048 20 K CA 0.423 56.748 56.287 0.065 0.000 1.088 20 K CB -0.163 32.402 32.500 0.107 0.000 0.884 20 K HN 0.130 8.434 8.250 0.089 0.000 0.478 21 T N 6.277 120.844 114.554 0.022 0.000 2.919 21 T HA -0.027 4.336 4.350 0.021 0.000 0.302 21 T C 0.939 175.641 174.700 0.004 0.000 1.031 21 T CA 1.068 63.176 62.100 0.014 0.000 1.127 21 T CB 1.103 69.975 68.868 0.007 0.000 0.952 21 T HN 0.311 8.909 8.240 0.017 -0.348 0.540 22 Q N 5.833 125.638 119.800 0.009 0.000 2.082 22 Q HA -0.492 3.858 4.340 0.017 0.000 0.211 22 Q C 2.381 178.375 176.000 -0.011 0.000 1.002 22 Q CA 4.374 60.181 55.803 0.007 0.000 0.868 22 Q CB -0.343 28.400 28.738 0.008 0.000 0.931 22 Q HN 0.652 8.930 8.270 0.013 0.000 0.414 23 G N -1.931 106.860 108.800 -0.014 0.000 2.514 23 G HA2 -0.335 3.612 3.960 -0.021 0.000 0.217 23 G HA3 -0.335 3.613 3.960 -0.020 0.000 0.217 23 G C 1.347 176.217 174.900 -0.049 0.000 1.198 23 G CA 2.180 47.265 45.100 -0.025 0.000 0.780 23 G HN 0.251 8.537 8.290 -0.008 0.000 0.565 24 Q N 1.895 121.660 119.800 -0.059 0.000 1.985 24 Q HA -0.453 3.829 4.340 -0.096 0.000 0.207 24 Q C 2.540 178.426 176.000 -0.190 0.000 0.996 24 Q CA 3.204 58.943 55.803 -0.106 0.000 0.851 24 Q CB -0.436 28.246 28.738 -0.093 0.000 0.921 24 Q HN -0.691 7.555 8.270 -0.040 0.000 0.418 25 V N -0.436 119.369 119.914 -0.182 0.000 2.317 25 V HA -0.510 3.266 4.120 -0.574 0.000 0.251 25 V C 1.954 177.935 176.094 -0.189 0.000 1.065 25 V CA 3.577 65.732 62.300 -0.242 0.000 1.049 25 V CB -1.262 30.572 31.823 0.020 0.000 0.651 25 V HN -0.268 7.859 8.190 -0.106 0.000 0.450 26 K N -0.543 119.805 120.400 -0.087 0.000 2.063 26 K HA -0.252 4.056 4.320 -0.021 0.000 0.208 26 K C 3.024 179.581 176.600 -0.072 0.000 1.048 26 K CA 3.399 59.656 56.287 -0.050 0.000 0.928 26 K CB -0.199 32.286 32.500 -0.025 0.000 0.713 26 K HN -0.134 8.071 8.250 -0.066 0.006 0.442 27 I N -0.878 119.633 120.570 -0.098 0.000 2.315 27 I HA -0.454 3.690 4.170 -0.043 0.000 0.248 27 I C 1.875 177.932 176.117 -0.099 0.000 1.117 27 I CA 3.693 64.945 61.300 -0.079 0.000 1.404 27 I CB -0.120 37.836 38.000 -0.073 0.000 1.071 27 I HN -0.262 7.777 8.210 -0.107 0.106 0.419 28 L N -0.793 120.284 121.223 -0.243 0.000 2.044 28 L HA -0.474 3.830 4.340 -0.060 0.000 0.205 28 L C 2.094 178.841 176.870 -0.206 0.000 1.075 28 L CA 3.343 57.989 54.840 -0.323 0.000 0.747 28 L CB -0.721 40.745 42.059 -0.988 0.000 0.903 28 L HN -0.151 7.805 8.230 -0.320 0.083 0.435 29 E N -0.541 119.545 120.200 -0.189 0.000 2.086 29 E HA -0.520 3.987 4.350 0.262 0.000 0.200 29 E C 2.411 179.073 176.600 0.104 0.000 1.012 29 E CA 3.452 59.907 56.400 0.091 0.000 0.812 29 E CB -0.416 29.345 29.700 0.103 0.000 0.743 29 E HN 0.322 8.502 8.360 -0.301 0.000 0.453 30 D N -1.998 118.430 120.400 0.048 0.000 2.133 30 D HA -0.245 4.428 4.640 0.054 0.000 0.195 30 D C 2.595 178.944 176.300 0.082 0.000 0.997 30 D CA 3.134 57.167 54.000 0.054 0.000 0.840 30 D CB -0.253 40.564 40.800 0.028 0.000 0.947 30 D HN -0.432 7.940 8.370 0.006 0.001 0.452 31 S N 0.200 115.967 115.700 0.111 0.000 2.336 31 S HA -0.258 4.275 4.470 0.105 0.000 0.216 31 S C 1.610 176.322 174.600 0.186 0.000 1.032 31 S CA 3.179 61.471 58.200 0.153 0.000 0.973 31 S CB 0.299 63.630 63.200 0.218 0.000 0.888 31 S HN -0.648 7.617 8.310 0.092 0.101 0.455 32 F N 3.409 123.397 119.950 0.064 0.000 2.025 32 F HA -0.294 4.455 4.527 0.068 -0.181 0.297 32 F C 1.021 176.803 175.800 -0.030 0.000 1.132 32 F CA 3.431 61.415 58.000 -0.026 0.000 1.191 32 F CB 0.122 38.995 39.000 -0.212 0.000 0.963 32 F HN -0.060 8.422 8.300 0.304 0.000 0.481 33 L N -3.693 117.738 121.223 0.347 0.000 2.123 33 L HA -0.387 4.114 4.340 0.268 0.000 0.217 33 L C 1.511 178.410 176.870 0.048 0.000 1.081 33 L CA 2.254 57.212 54.840 0.197 0.000 0.772 33 L CB -0.398 41.741 42.059 0.133 0.000 0.890 33 L HN 0.021 8.378 8.230 0.380 0.101 0.437 34 K N -3.616 116.799 120.400 0.026 0.000 2.021 34 K HA -0.081 4.234 4.320 -0.009 0.000 0.205 34 K C 0.522 177.075 176.600 -0.078 0.000 1.047 34 K CA 1.667 57.947 56.287 -0.012 0.000 0.943 34 K CB 0.864 33.371 32.500 0.013 0.000 0.725 34 K HN -0.638 7.534 8.250 0.065 0.117 0.439 35 S N -1.343 114.286 115.700 -0.117 0.000 2.789 35 S HA 0.352 4.683 4.470 -0.232 0.000 0.286 35 S C -0.078 174.272 174.600 -0.418 0.000 1.153 35 S CA -1.527 56.552 58.200 -0.200 0.000 1.084 35 S CB 1.170 64.331 63.200 -0.064 0.000 1.036 35 S HN -0.013 8.259 8.310 -0.064 0.000 0.484 36 S N 5.408 120.606 115.700 -0.836 0.000 2.372 36 S HA -0.282 2.651 4.470 -2.562 0.000 0.227 36 S C -0.510 173.673 174.600 -0.695 0.000 1.044 36 S CA 3.100 60.433 58.200 -1.444 0.000 1.050 36 S CB 0.052 62.334 63.200 -1.530 0.000 0.901 36 S HN 0.459 8.339 8.310 -0.717 0.000 0.447 37 F N 0.600 120.495 119.950 -0.091 0.000 2.335 37 F HA 0.434 5.018 4.527 0.095 0.000 0.365 37 F C -1.663 174.150 175.800 0.023 0.000 1.122 37 F CA -3.920 54.093 58.000 0.021 0.000 1.151 37 F CB -0.328 38.670 39.000 -0.003 0.000 1.282 37 F HN -0.433 7.404 8.300 -0.770 0.001 0.513 38 P HA 0.171 4.835 4.420 0.104 -0.183 0.272 38 P C -0.994 176.335 177.300 0.049 0.000 1.230 38 P CA -0.617 62.538 63.100 0.091 0.000 0.788 38 P CB 1.101 32.804 31.700 0.005 0.000 0.949 39 T N 0.044 114.618 114.554 0.033 0.000 2.934 39 T HA 0.064 4.426 4.350 0.021 0.000 0.283 39 T C 1.378 176.076 174.700 -0.003 0.000 1.005 39 T CA -2.231 59.880 62.100 0.018 0.000 1.041 39 T CB 1.969 70.851 68.868 0.022 0.000 1.042 39 T HN -0.076 8.187 8.240 0.038 0.000 0.505 40 Q N 5.090 124.886 119.800 -0.007 0.000 2.103 40 Q HA -0.429 3.898 4.340 -0.023 0.000 0.213 40 Q C 1.546 177.539 176.000 -0.012 0.000 1.008 40 Q CA 4.398 60.193 55.803 -0.014 0.000 0.879 40 Q CB -0.478 28.254 28.738 -0.010 0.000 0.946 40 Q HN 0.715 8.983 8.270 -0.003 0.000 0.413 41 A N -2.055 120.762 122.820 -0.004 0.000 1.883 41 A HA -0.366 3.952 4.320 -0.003 0.000 0.217 41 A C 1.860 179.443 177.584 -0.001 0.000 1.186 41 A CA 3.128 55.164 52.037 -0.001 0.000 0.624 41 A CB -0.889 18.113 19.000 0.003 0.000 0.822 41 A HN 0.292 8.446 8.150 -0.001 -0.004 0.444 42 E N -0.607 119.596 120.200 0.004 0.000 2.005 42 E HA -0.379 3.981 4.350 0.016 0.000 0.198 42 E C 2.546 179.142 176.600 -0.007 0.000 1.010 42 E CA 2.914 59.321 56.400 0.011 0.000 0.825 42 E CB -0.339 29.379 29.700 0.029 0.000 0.769 42 E HN -0.789 7.504 8.360 0.006 0.071 0.456 43 L N -1.050 120.151 121.223 -0.037 0.000 2.010 43 L HA -0.523 3.756 4.340 -0.102 0.000 0.219 43 L C 1.913 178.755 176.870 -0.047 0.000 1.077 43 L CA 3.174 57.967 54.840 -0.078 0.000 0.773 43 L CB -0.332 41.660 42.059 -0.112 0.000 0.892 43 L HN -0.148 8.060 8.230 -0.037 0.000 0.436 44 D N -2.198 118.183 120.400 -0.031 0.000 2.170 44 D HA -0.445 4.183 4.640 -0.021 0.000 0.193 44 D C 1.863 178.155 176.300 -0.014 0.000 1.004 44 D CA 3.510 57.498 54.000 -0.019 0.000 0.860 44 D CB -0.265 40.528 40.800 -0.012 0.000 0.931 44 D HN -0.091 8.264 8.370 -0.029 -0.002 0.448 45 R N -2.199 118.295 120.500 -0.010 0.000 2.153 45 R HA -0.130 4.207 4.340 -0.005 0.000 0.218 45 R C 2.554 178.849 176.300 -0.009 0.000 1.072 45 R CA 2.324 58.420 56.100 -0.006 0.000 0.990 45 R CB 0.026 30.327 30.300 0.001 0.000 0.889 45 R HN -0.285 7.877 8.270 -0.009 0.102 0.452 46 L N -0.026 121.188 121.223 -0.013 0.000 2.005 46 L HA -0.274 4.058 4.340 -0.013 0.000 0.207 46 L C 2.324 179.176 176.870 -0.030 0.000 1.072 46 L CA 3.048 57.877 54.840 -0.018 0.000 0.744 46 L CB -0.419 41.631 42.059 -0.015 0.000 0.895 46 L HN -0.010 8.051 8.230 -0.016 0.159 0.433 47 R N -1.235 119.246 120.500 -0.031 0.000 2.088 47 R HA -0.326 3.997 4.340 -0.028 0.000 0.232 47 R C 3.090 179.382 176.300 -0.013 0.000 1.136 47 R CA 3.501 59.586 56.100 -0.024 0.000 0.926 47 R CB -0.232 30.055 30.300 -0.022 0.000 0.837 47 R HN 0.279 8.527 8.270 -0.036 0.000 0.429 48 V N -0.051 119.858 119.914 -0.008 0.000 2.252 48 V HA -0.461 3.662 4.120 0.004 0.000 0.249 48 V C 1.165 177.256 176.094 -0.005 0.000 1.056 48 V CA 3.916 66.215 62.300 -0.002 0.000 1.022 48 V CB 0.125 31.948 31.823 -0.001 0.000 0.641 48 V HN -0.635 7.548 8.190 -0.010 0.000 0.445 49 E N -2.012 118.181 120.200 -0.011 0.000 2.012 49 E HA -0.313 4.031 4.350 -0.010 0.000 0.197 49 E C 2.389 178.976 176.600 -0.020 0.000 1.007 49 E CA 3.055 59.446 56.400 -0.014 0.000 0.816 49 E CB -0.151 29.539 29.700 -0.017 0.000 0.762 49 E HN -0.294 8.059 8.360 -0.011 0.000 0.451 50 T N -4.533 110.002 114.554 -0.032 0.000 3.155 50 T HA -0.184 4.139 4.350 -0.044 0.000 0.264 50 T C 0.660 175.346 174.700 -0.023 0.000 1.160 50 T CA 0.959 63.033 62.100 -0.043 0.000 1.075 50 T CB 0.031 68.853 68.868 -0.077 0.000 0.921 50 T HN 0.109 8.225 8.240 -0.034 0.104 0.533 51 K N -3.002 117.391 120.400 -0.011 0.000 3.150 51 K HA -0.381 4.016 4.320 0.009 -0.072 0.267 51 K C -1.254 175.351 176.600 0.009 0.000 1.028 51 K CA 0.858 57.148 56.287 0.005 0.000 0.753 51 K CB -2.998 29.508 32.500 0.010 0.000 1.288 51 K HN 0.147 8.249 8.250 -0.012 0.141 0.473 52 L N -3.298 117.924 121.223 -0.000 0.000 2.235 52 L HA 0.339 4.803 4.340 0.014 -0.116 0.260 52 L C -1.032 175.837 176.870 -0.001 0.000 1.025 52 L CA -1.549 53.292 54.840 0.002 0.000 0.836 52 L CB 3.269 45.323 42.059 -0.007 0.000 1.395 52 L HN 0.166 8.267 8.230 -0.008 0.124 0.443 53 S N -2.945 112.753 115.700 -0.004 0.000 2.664 53 S HA 0.219 4.685 4.470 -0.007 0.000 0.304 53 S C 1.050 175.640 174.600 -0.017 0.000 1.099 53 S CA -1.840 56.353 58.200 -0.010 0.000 1.003 53 S CB 2.254 65.444 63.200 -0.016 0.000 1.092 53 S HN -0.221 8.356 8.310 -0.003 -0.269 0.525 54 R N 3.330 123.817 120.500 -0.021 0.000 2.136 54 R HA -0.397 3.915 4.340 -0.048 0.000 0.242 54 R C 2.345 178.634 176.300 -0.019 0.000 1.131 54 R CA 4.188 60.270 56.100 -0.030 0.000 0.937 54 R CB -0.563 29.721 30.300 -0.027 0.000 0.863 54 R HN 0.768 9.028 8.270 -0.017 0.000 0.435 55 R N -1.568 118.923 120.500 -0.014 0.000 2.080 55 R HA -0.329 4.011 4.340 0.000 0.000 0.236 55 R C 2.272 178.576 176.300 0.006 0.000 1.137 55 R CA 3.987 60.083 56.100 -0.008 0.000 0.943 55 R CB -0.912 29.374 30.300 -0.023 0.000 0.846 55 R HN 0.368 8.628 8.270 -0.018 0.000 0.431 56 E N -1.683 118.514 120.200 -0.006 0.000 2.055 56 E HA -0.359 3.984 4.350 -0.011 0.000 0.209 56 E C 2.527 179.176 176.600 0.081 0.000 1.036 56 E CA 3.307 59.714 56.400 0.011 0.000 0.849 56 E CB -0.430 29.270 29.700 -0.001 0.000 0.767 56 E HN -0.136 8.213 8.360 -0.019 0.000 0.461 57 I N -0.886 119.730 120.570 0.078 0.000 2.179 57 I HA -0.565 3.757 4.170 0.252 0.000 0.242 57 I C 1.692 177.959 176.117 0.249 0.000 1.088 57 I CA 3.972 65.371 61.300 0.166 0.000 1.357 57 I CB -0.306 37.709 38.000 0.025 0.000 1.051 57 I HN -0.247 7.981 8.210 0.030 0.000 0.409 58 D N -0.080 120.385 120.400 0.109 0.000 2.200 58 D HA -0.466 4.236 4.640 0.102 0.000 0.192 58 D C 2.513 178.938 176.300 0.208 0.000 1.008 58 D CA 3.585 57.659 54.000 0.123 0.000 0.872 58 D CB -0.426 40.409 40.800 0.058 0.000 0.923 58 D HN 0.105 8.501 8.370 0.043 0.000 0.447 59 S N -0.075 115.733 115.700 0.181 0.000 2.345 59 S HA -0.277 4.261 4.470 0.113 0.000 0.220 59 S C 1.936 176.665 174.600 0.216 0.000 1.031 59 S CA 3.881 62.173 58.200 0.155 0.000 0.996 59 S CB -0.248 63.011 63.200 0.098 0.000 0.882 59 S HN -0.543 7.844 8.310 0.146 0.011 0.445 60 W N 2.635 124.009 121.300 0.123 0.000 2.315 60 W HA -0.392 4.276 4.660 0.013 0.000 0.323 60 W C 2.061 178.641 176.519 0.101 0.000 1.233 60 W CA 4.258 61.661 57.345 0.097 0.000 1.267 60 W CB -0.055 29.491 29.460 0.142 0.000 1.160 60 W HN -0.808 7.571 8.180 0.441 0.066 0.474 61 F N -3.225 116.975 119.950 0.416 0.000 2.102 61 F HA -0.544 4.181 4.527 0.330 0.000 0.298 61 F C 2.266 178.175 175.800 0.182 0.000 1.105 61 F CA 4.008 62.234 58.000 0.377 0.000 1.239 61 F CB -0.508 38.793 39.000 0.501 0.000 0.991 61 F HN -0.075 8.906 8.300 1.136 0.000 0.474 62 S N -0.680 115.226 115.700 0.342 0.000 2.372 62 S HA -0.435 4.181 4.470 0.244 0.000 0.227 62 S C 2.457 177.097 174.600 0.067 0.000 1.044 62 S CA 3.996 62.314 58.200 0.196 0.000 1.050 62 S CB -0.217 63.067 63.200 0.140 0.000 0.901 62 S HN 0.060 8.501 8.310 0.393 0.105 0.447 63 E N 0.219 120.392 120.200 -0.045 0.000 2.051 63 E HA -0.199 4.097 4.350 -0.090 0.000 0.189 63 E C 2.243 178.672 176.600 -0.286 0.000 0.979 63 E CA 2.340 58.647 56.400 -0.155 0.000 0.803 63 E CB 0.143 29.721 29.700 -0.203 0.000 0.761 63 E HN -0.265 8.079 8.360 -0.024 0.001 0.451 64 R N -0.395 119.779 120.500 -0.543 0.000 2.153 64 R HA -0.379 3.418 4.340 -0.904 0.000 0.252 64 R C 2.677 178.726 176.300 -0.419 0.000 1.158 64 R CA 2.612 58.191 56.100 -0.869 0.000 0.975 64 R CB -0.497 28.750 30.300 -1.756 0.000 0.871 64 R HN 0.284 8.105 8.270 -0.567 0.109 0.450 65 R N -2.405 118.057 120.500 -0.063 0.000 2.066 65 R HA -0.342 4.139 4.340 0.236 0.000 0.232 65 R C 2.023 178.330 176.300 0.011 0.000 1.131 65 R CA 3.733 59.904 56.100 0.118 0.000 0.955 65 R CB -0.431 29.988 30.300 0.197 0.000 0.851 65 R HN -0.286 7.950 8.270 -0.026 0.019 0.432 66 K N 0.036 120.417 120.400 -0.031 0.000 2.127 66 K HA -0.292 4.023 4.320 -0.009 0.000 0.208 66 K C 2.594 179.156 176.600 -0.062 0.000 1.047 66 K CA 3.026 59.289 56.287 -0.039 0.000 0.927 66 K CB -0.888 31.579 32.500 -0.056 0.000 0.716 66 K HN -0.312 7.827 8.250 -0.040 0.087 0.450 67 L N -3.093 118.062 121.223 -0.114 0.000 2.093 67 L HA -0.319 3.963 4.340 -0.097 0.000 0.208 67 L C 1.988 178.814 176.870 -0.074 0.000 1.085 67 L CA 2.909 57.679 54.840 -0.117 0.000 0.755 67 L CB -0.553 41.391 42.059 -0.192 0.000 0.904 67 L HN -0.542 7.577 8.230 -0.161 0.014 0.435 68 R N -1.817 118.653 120.500 -0.051 0.000 2.090 68 R HA -0.267 4.063 4.340 -0.017 0.000 0.228 68 R C 1.941 178.241 176.300 -0.001 0.000 1.110 68 R CA 2.370 58.465 56.100 -0.008 0.000 0.973 68 R CB -0.342 29.987 30.300 0.048 0.000 0.869 68 R HN -0.458 7.673 8.270 -0.061 0.103 0.440 69 D N -0.935 119.467 120.400 0.005 0.000 2.123 69 D HA -0.135 4.515 4.640 0.017 0.000 0.196 69 D C 0.222 176.521 176.300 -0.001 0.000 0.992 69 D CA 2.149 56.155 54.000 0.010 0.000 0.833 69 D CB 0.188 40.998 40.800 0.016 0.000 0.954 69 D HN -0.059 8.314 8.370 0.004 0.000 0.455 70 S N -3.467 112.226 115.700 -0.013 0.000 3.749 70 S HA -0.405 4.051 4.470 -0.023 0.000 0.348 70 S C -0.544 174.050 174.600 -0.010 0.000 1.045 70 S CA 1.295 59.486 58.200 -0.016 0.000 1.051 70 S CB -1.769 61.423 63.200 -0.013 0.000 0.898 70 S HN -0.397 7.895 8.310 -0.020 0.006 0.472 71 M N -3.352 116.243 119.600 -0.009 0.000 2.297 71 M HA -0.450 4.027 4.480 -0.004 0.000 0.200 71 M C -1.477 174.822 176.300 -0.001 0.000 0.414 71 M CA 1.293 56.590 55.300 -0.005 0.000 0.449 71 M CB -0.582 32.013 32.600 -0.008 0.000 1.436 71 M HN 0.314 8.597 8.290 -0.011 0.000 0.912 72 E N 0.244 120.446 120.200 0.004 0.000 2.250 72 E HA 0.059 4.412 4.350 0.004 0.000 0.265 72 E C -0.688 175.918 176.600 0.010 0.000 1.033 72 E CA -1.008 55.396 56.400 0.007 0.000 0.888 72 E CB 1.837 31.543 29.700 0.009 0.000 1.151 72 E HN -0.236 8.127 8.360 0.005 0.000 0.412 73 Q N 1.005 120.811 119.800 0.010 0.000 2.276 73 Q HA -0.063 4.283 4.340 0.010 0.000 0.267 73 Q C -0.683 175.327 176.000 0.017 0.000 1.135 73 Q CA 0.121 55.931 55.803 0.011 0.000 0.910 73 Q CB -0.934 27.810 28.738 0.009 0.000 1.271 73 Q HN 0.145 8.421 8.270 0.009 0.000 0.417 74 A N 4.931 127.763 122.820 0.019 0.000 2.540 74 A HA 0.176 4.511 4.320 0.026 0.000 0.297 74 A C -1.596 176.002 177.584 0.024 0.000 1.056 74 A CA -0.303 51.750 52.037 0.026 0.000 0.700 74 A CB 1.740 20.762 19.000 0.038 0.000 1.280 74 A HN 0.105 8.265 8.150 0.016 0.000 0.398 75 V N 3.430 123.357 119.914 0.022 0.000 2.715 75 V HA 0.044 4.172 4.120 0.013 0.000 0.299 75 V C -1.350 174.756 176.094 0.021 0.000 1.054 75 V CA 0.712 63.022 62.300 0.016 0.000 1.077 75 V CB 0.916 32.745 31.823 0.010 0.000 0.972 75 V HN 0.107 8.310 8.190 0.022 0.000 0.484 76 L N 2.788 124.022 121.223 0.017 0.000 2.479 76 L HA 0.521 4.875 4.340 0.023 0.000 0.255 76 L C -1.147 175.730 176.870 0.013 0.000 1.026 76 L CA -1.124 53.727 54.840 0.020 0.000 0.842 76 L CB 1.329 43.403 42.059 0.025 0.000 1.444 76 L HN -0.414 7.824 8.230 0.013 0.000 0.409 77 D N -0.450 119.958 120.400 0.013 0.000 2.387 77 D HA 0.233 4.876 4.640 0.005 0.000 0.251 77 D C -0.987 175.318 176.300 0.009 0.000 1.141 77 D CA -0.280 53.725 54.000 0.008 0.000 0.987 77 D CB 1.066 41.870 40.800 0.007 0.000 1.116 77 D HN 0.093 8.474 8.370 0.018 0.000 0.491 78 S N 0.722 116.426 115.700 0.006 0.000 2.509 78 S HA 0.301 4.775 4.470 0.006 0.000 0.297 78 S C -1.315 173.287 174.600 0.005 0.000 1.118 78 S CA -0.334 57.869 58.200 0.005 0.000 1.074 78 S CB 0.611 63.813 63.200 0.003 0.000 1.038 78 S HN 0.082 8.395 8.310 0.004 0.000 0.498 79 M N 4.050 123.653 119.600 0.004 0.000 2.562 79 M HA 0.207 4.688 4.480 0.003 0.000 0.281 79 M C -2.087 174.214 176.300 0.002 0.000 1.195 79 M CA 0.626 55.928 55.300 0.004 0.000 0.888 79 M CB 2.344 34.947 32.600 0.006 0.000 1.731 79 M HN -0.026 8.267 8.290 0.004 0.000 0.493 80 G N 2.639 111.440 108.800 0.002 0.000 2.761 80 G HA2 0.662 4.622 3.960 0.000 0.000 0.296 80 G HA3 0.662 4.622 3.960 0.001 0.000 0.296 80 G C -2.453 172.447 174.900 0.000 0.000 1.416 80 G CA -0.180 44.920 45.100 0.001 0.000 1.105 80 G HN 0.585 8.876 8.290 0.002 0.000 0.565 81 S N 0.141 115.841 115.700 -0.000 0.000 2.651 81 S HA 0.295 4.765 4.470 0.000 0.000 0.279 81 S C -0.428 174.172 174.600 0.000 0.000 1.148 81 S CA 0.042 58.242 58.200 -0.000 0.000 0.837 81 S CB 1.681 64.880 63.200 -0.002 0.000 1.138 81 S HN 0.140 8.450 8.310 -0.001 0.000 0.478 82 G N 1.271 110.071 108.800 0.001 0.000 2.730 82 G HA2 0.281 4.242 3.960 0.002 0.000 0.291 82 G HA3 0.281 4.243 3.960 0.003 0.000 0.291 82 G C -1.446 173.457 174.900 0.004 0.000 1.456 82 G CA 0.248 45.350 45.100 0.003 0.000 0.996 82 G HN 0.121 8.412 8.290 0.002 0.000 0.528 83 K N 1.163 121.566 120.400 0.005 0.000 2.270 83 K HA 0.377 4.702 4.320 0.010 0.000 0.255 83 K C -0.505 176.101 176.600 0.011 0.000 0.936 83 K CA -0.620 55.672 56.287 0.009 0.000 0.809 83 K CB 0.913 33.417 32.500 0.007 0.000 1.131 83 K HN 0.075 8.327 8.250 0.004 0.000 0.427 84 S N 2.138 117.847 115.700 0.015 0.000 2.651 84 S HA 0.237 4.717 4.470 0.016 0.000 0.279 84 S C -0.362 174.250 174.600 0.020 0.000 1.148 84 S CA -0.601 57.609 58.200 0.016 0.000 0.837 84 S CB 1.983 65.190 63.200 0.012 0.000 1.138 84 S HN -0.070 8.249 8.310 0.016 0.000 0.478 85 G N 1.289 110.101 108.800 0.020 0.000 4.259 85 G HA2 -0.069 3.902 3.960 0.019 0.000 0.131 85 G HA3 -0.069 3.907 3.960 0.028 0.000 0.131 85 G C -2.306 172.606 174.900 0.020 0.000 2.033 85 G CA 0.379 45.492 45.100 0.022 0.000 0.934 85 G HN 0.378 8.678 8.290 0.017 0.000 0.285 86 P HA 0.240 4.672 4.420 0.020 0.000 0.272 86 P C -1.070 176.240 177.300 0.017 0.000 1.240 86 P CA -0.746 62.367 63.100 0.022 0.000 0.791 86 P CB 0.637 32.354 31.700 0.028 0.000 0.978 87 S N -0.487 115.222 115.700 0.014 0.000 2.603 87 S HA -0.060 4.417 4.470 0.010 0.000 0.268 87 S C 0.190 174.797 174.600 0.012 0.000 1.317 87 S CA 0.528 58.735 58.200 0.011 0.000 1.012 87 S CB 0.500 63.706 63.200 0.010 0.000 0.926 87 S HN -0.157 8.161 8.310 0.015 0.000 0.539 88 S N 0.489 116.195 115.700 0.009 0.000 3.682 88 S HA -0.190 4.284 4.470 0.007 0.000 0.354 88 S C -0.982 173.624 174.600 0.010 0.000 1.034 88 S CA 0.248 58.453 58.200 0.009 0.000 1.084 88 S CB -0.340 62.865 63.200 0.009 0.000 0.903 88 S HN 0.357 8.672 8.310 0.008 0.000 0.470 89 G N 0.000 108.806 108.800 0.010 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 89 G CA 0.000 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 8.290 8.290 0.010 0.006 0.925