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 2db6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPP KLVNDKPHKF KDHFFKKPKF CDVCARMIVL NNKFGLRCKN DATA SEQUENCE CKTNIHEHCQ SYVEMQRCSG PSSG 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 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N 0.334 116.033 115.700 -0.002 0.000 3.614 2 S HA -0.078 4.390 4.470 -0.003 0.000 0.360 2 S C -1.493 173.106 174.600 -0.002 0.000 1.023 2 S CA 0.069 58.267 58.200 -0.002 0.000 1.114 2 S CB -0.256 62.943 63.200 -0.002 0.000 0.907 2 S HN -0.188 8.120 8.310 -0.002 0.000 0.470 3 S N -0.854 114.845 115.700 -0.002 0.000 2.569 3 S HA 0.203 4.672 4.470 -0.002 0.000 0.280 3 S C -0.948 173.651 174.600 -0.002 0.000 1.111 3 S CA -0.139 58.060 58.200 -0.002 0.000 0.887 3 S CB 1.199 64.398 63.200 -0.001 0.000 1.095 3 S HN -0.473 7.828 8.310 -0.002 0.007 0.476 4 G N 3.707 112.506 108.800 -0.002 0.000 2.953 4 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.203 4 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.203 4 G C 0.335 175.233 174.900 -0.002 0.000 1.094 4 G CA -0.121 44.978 45.100 -0.002 0.000 1.016 4 G HN 0.087 8.376 8.290 -0.002 0.000 0.535 5 S N -0.242 115.457 115.700 -0.002 0.000 2.363 5 S HA -0.155 4.314 4.470 -0.002 0.000 0.218 5 S C 0.181 174.779 174.600 -0.002 0.000 1.035 5 S CA 1.204 59.403 58.200 -0.002 0.000 1.043 5 S CB 0.218 63.417 63.200 -0.002 0.000 0.986 5 S HN 0.257 8.566 8.310 -0.002 0.000 0.423 6 S N -2.129 113.570 115.700 -0.002 0.000 2.671 6 S HA 0.110 4.579 4.470 -0.002 0.000 0.277 6 S C -1.416 173.184 174.600 -0.001 0.000 1.165 6 S CA -0.597 57.602 58.200 -0.002 0.000 0.822 6 S CB 2.501 65.700 63.200 -0.001 0.000 1.150 6 S HN -0.464 7.846 8.310 -0.001 0.000 0.479 7 G N -0.665 108.134 108.800 -0.001 0.000 2.467 7 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.226 7 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.226 7 G C -1.863 173.036 174.900 -0.001 0.000 1.162 7 G CA -0.399 44.701 45.100 -0.001 0.000 0.838 7 G HN 0.035 8.325 8.290 -0.001 0.000 0.498 8 E N -0.366 119.834 120.200 -0.001 0.000 2.392 8 E HA 0.302 4.651 4.350 -0.000 0.000 0.279 8 E C -2.438 174.162 176.600 -0.000 0.000 0.964 8 E CA -2.351 54.049 56.400 -0.001 0.000 0.777 8 E CB 0.459 30.158 29.700 -0.001 0.000 1.249 8 E HN -0.216 8.143 8.360 -0.001 0.000 0.449 9 P HA 0.199 4.620 4.420 0.001 0.000 0.273 9 P C -2.070 175.230 177.300 -0.000 0.000 1.250 9 P CA -1.118 61.982 63.100 0.001 0.000 0.793 9 P CB -0.419 31.282 31.700 0.001 0.000 1.011 10 P HA -0.007 4.413 4.420 -0.001 0.000 0.270 10 P C -0.888 176.412 177.300 -0.000 0.000 1.242 10 P CA -0.282 62.818 63.100 0.000 0.000 0.768 10 P CB 0.394 32.095 31.700 0.001 0.000 0.820 11 K N 4.659 125.058 120.400 -0.002 0.000 2.110 11 K HA 0.117 4.436 4.320 -0.002 0.000 0.260 11 K C -0.300 176.298 176.600 -0.002 0.000 1.126 11 K CA -0.200 56.086 56.287 -0.003 0.000 1.005 11 K CB -0.852 31.645 32.500 -0.005 0.000 1.336 11 K HN 0.290 8.539 8.250 -0.002 0.000 0.369 12 L N 4.499 125.722 121.223 -0.000 0.000 2.457 12 L HA 0.277 4.617 4.340 -0.000 0.000 0.252 12 L C -0.682 176.190 176.870 0.004 0.000 1.132 12 L CA 0.164 55.005 54.840 0.001 0.000 0.938 12 L CB -0.058 42.003 42.059 0.003 0.000 1.246 12 L HN 0.269 8.500 8.230 0.001 0.000 0.476 13 V N 1.483 121.398 119.914 0.002 0.000 3.278 13 V HA 0.178 4.303 4.120 0.009 0.000 0.215 13 V C -0.332 175.765 176.094 0.005 0.000 1.287 13 V CA -0.676 61.627 62.300 0.005 0.000 1.302 13 V CB 1.731 33.556 31.823 0.003 0.000 1.228 13 V HN 0.245 8.434 8.190 -0.002 0.000 0.523 14 N N -1.301 117.397 118.700 -0.004 0.000 3.265 14 N HA 0.031 4.769 4.740 -0.004 0.000 0.235 14 N C -0.917 174.579 175.510 -0.023 0.000 1.343 14 N CA -0.033 53.012 53.050 -0.009 0.000 0.904 14 N CB 1.503 39.986 38.487 -0.006 0.000 1.492 14 N HN -0.550 7.825 8.380 -0.008 0.000 0.504 15 D N 1.724 122.108 120.400 -0.028 0.000 2.077 15 D HA -0.050 4.572 4.640 -0.030 0.000 0.197 15 D C -0.052 176.215 176.300 -0.055 0.000 0.983 15 D CA 2.527 56.505 54.000 -0.036 0.000 0.841 15 D CB 0.416 41.196 40.800 -0.033 0.000 0.992 15 D HN 0.344 8.700 8.370 -0.023 0.000 0.450 16 K N -0.628 119.725 120.400 -0.080 0.000 2.762 16 K HA 0.512 4.769 4.320 -0.104 0.000 0.180 16 K C -2.533 173.958 176.600 -0.182 0.000 1.067 16 K CA -2.438 53.777 56.287 -0.120 0.000 0.973 16 K CB 0.722 33.146 32.500 -0.126 0.000 1.290 16 K HN -0.068 8.136 8.250 -0.075 0.000 0.604 17 P HA 0.040 4.523 4.420 -0.120 -0.134 0.271 17 P C -0.591 176.574 177.300 -0.225 0.000 1.216 17 P CA -0.422 62.596 63.100 -0.137 0.000 0.771 17 P CB 0.775 32.442 31.700 -0.056 0.000 0.864 18 H N 1.517 120.465 119.070 -0.204 0.000 2.998 18 H HA -0.289 4.023 4.556 -0.407 0.000 0.353 18 H C 0.539 175.452 175.328 -0.691 0.000 1.099 18 H CA 1.841 57.577 56.048 -0.521 0.000 1.393 18 H CB 0.572 29.890 29.762 -0.739 0.000 1.343 18 H HN -0.102 8.106 8.280 -0.120 0.000 0.609 19 K N 3.310 123.326 120.400 -0.640 0.000 2.624 19 K HA 0.291 4.411 4.320 -0.333 0.000 0.200 19 K C -1.605 174.747 176.600 -0.414 0.000 1.036 19 K CA -1.440 54.592 56.287 -0.426 0.000 1.029 19 K CB 0.219 32.592 32.500 -0.211 0.000 1.317 19 K HN -0.195 7.705 8.250 -0.584 0.000 0.555 20 F N 1.511 121.473 119.950 0.021 0.000 2.368 20 F HA 0.481 5.135 4.527 -0.006 -0.131 0.315 20 F C 0.652 176.435 175.800 -0.029 0.000 1.145 20 F CA -1.340 56.654 58.000 -0.010 0.000 1.095 20 F CB 1.591 40.574 39.000 -0.029 0.000 1.286 20 F HN -0.018 7.975 8.300 -0.513 0.000 0.530 21 K N 1.194 121.683 120.400 0.148 0.000 2.523 21 K HA 0.266 4.622 4.320 0.061 0.000 0.257 21 K C -1.147 175.449 176.600 -0.005 0.000 0.932 21 K CA -1.468 54.851 56.287 0.054 0.000 0.812 21 K CB 3.446 35.960 32.500 0.024 0.000 1.326 21 K HN 0.036 8.390 8.250 0.174 0.000 0.433 22 D N 5.842 126.236 120.400 -0.011 0.000 2.383 22 D HA -0.144 4.355 4.640 -0.236 0.000 0.275 22 D C -0.883 175.364 176.300 -0.088 0.000 1.344 22 D CA 1.026 54.988 54.000 -0.062 0.000 0.984 22 D CB -1.290 39.581 40.800 0.119 0.000 1.104 22 D HN 0.179 8.565 8.370 0.027 0.000 0.524 23 H N 3.802 122.614 119.070 -0.430 0.000 2.980 23 H HA 0.165 4.550 4.556 -0.285 0.000 0.367 23 H C -2.163 172.708 175.328 -0.760 0.000 1.206 23 H CA -0.758 55.006 56.048 -0.473 0.000 1.126 23 H CB 3.526 33.046 29.762 -0.405 0.000 1.838 23 H HN -0.285 7.748 8.280 -0.412 0.000 0.552 24 F N 0.801 120.279 119.950 -0.788 0.000 2.404 24 F HA 0.276 4.810 4.527 -0.240 -0.150 0.354 24 F C -0.003 175.555 175.800 -0.405 0.000 1.122 24 F CA -1.181 56.553 58.000 -0.443 0.000 1.080 24 F CB 0.812 39.662 39.000 -0.251 0.000 1.131 24 F HN 0.259 7.816 8.300 -1.237 0.000 0.471 25 F N 5.257 125.308 119.950 0.169 0.000 2.438 25 F HA -0.088 4.557 4.527 0.197 0.000 0.360 25 F C 0.098 175.969 175.800 0.118 0.000 1.118 25 F CA 0.086 58.172 58.000 0.143 0.000 1.164 25 F CB -0.528 38.513 39.000 0.068 0.000 1.131 25 F HN -0.075 8.349 8.300 0.206 0.000 0.527 26 K N 1.994 122.535 120.400 0.236 0.000 2.173 26 K HA -0.384 4.008 4.320 0.121 0.000 0.207 26 K C 0.078 176.764 176.600 0.144 0.000 1.046 26 K CA 1.813 58.192 56.287 0.154 0.000 0.929 26 K CB -0.252 32.321 32.500 0.122 0.000 0.720 26 K HN 0.452 8.841 8.250 0.231 0.000 0.453 27 K N -3.704 116.798 120.400 0.169 0.000 2.267 27 K HA 0.275 4.650 4.320 0.091 0.000 0.246 27 K C -2.730 173.923 176.600 0.089 0.000 0.954 27 K CA -3.173 53.183 56.287 0.114 0.000 0.824 27 K CB 0.341 32.899 32.500 0.097 0.000 1.167 27 K HN -0.821 7.540 8.250 0.221 0.022 0.431 28 P HA -0.001 4.363 4.420 -0.093 0.000 0.268 28 P C -1.169 176.032 177.300 -0.165 0.000 1.282 28 P CA -0.546 62.502 63.100 -0.087 0.000 0.880 28 P CB -0.060 31.580 31.700 -0.099 0.000 0.971 29 K N 3.565 123.806 120.400 -0.265 0.000 2.127 29 K HA 0.172 4.476 4.320 -0.026 0.000 0.240 29 K C -1.291 175.079 176.600 -0.382 0.000 1.024 29 K CA -0.965 55.175 56.287 -0.245 0.000 0.918 29 K CB 2.206 34.469 32.500 -0.396 0.000 1.108 29 K HN -0.246 7.813 8.250 -0.318 0.000 0.485 30 F N -2.330 117.491 119.950 -0.216 0.000 2.469 30 F HA 0.146 4.567 4.527 -0.176 0.000 0.332 30 F C -0.286 175.379 175.800 -0.226 0.000 1.103 30 F CA -0.595 57.295 58.000 -0.182 0.000 0.979 30 F CB 2.269 41.205 39.000 -0.107 0.000 1.137 30 F HN -0.032 8.354 8.300 0.144 0.000 0.463 31 C N 2.337 121.582 119.300 -0.092 0.000 2.649 31 C HA 0.345 4.947 4.460 -0.252 -0.292 0.377 31 C C 1.216 176.177 174.990 -0.048 0.000 1.321 31 C CA 0.377 59.302 59.018 -0.153 0.000 2.368 31 C CB 1.119 28.757 27.740 -0.170 0.000 2.597 31 C HN 0.293 8.468 8.230 -0.093 0.000 0.678 32 D N 0.963 121.317 120.400 -0.076 0.000 2.423 32 D HA -0.004 4.625 4.640 -0.018 0.000 0.208 32 D C 0.202 176.488 176.300 -0.022 0.000 1.068 32 D CA 2.109 56.086 54.000 -0.038 0.000 0.860 32 D CB 0.329 41.101 40.800 -0.047 0.000 0.992 32 D HN 0.669 8.963 8.370 -0.127 0.000 0.504 33 V N 0.418 120.319 119.914 -0.022 0.000 2.490 33 V HA -0.132 3.981 4.120 -0.012 0.000 0.238 33 V C 1.291 177.378 176.094 -0.012 0.000 1.056 33 V CA 2.235 64.531 62.300 -0.005 0.000 1.075 33 V CB 0.426 32.282 31.823 0.055 0.000 0.746 33 V HN -0.127 8.036 8.190 -0.045 0.000 0.479 34 C N -2.086 117.233 119.300 0.032 0.000 2.507 34 C HA 0.063 4.531 4.460 0.013 0.000 0.280 34 C C 0.049 175.075 174.990 0.060 0.000 1.345 34 C CA -1.491 57.562 59.018 0.059 0.000 1.736 34 C CB 0.610 28.453 27.740 0.171 0.000 2.060 34 C HN -0.235 8.021 8.230 0.043 0.000 0.498 35 A N -0.150 122.709 122.820 0.065 0.000 3.002 35 A HA -0.332 4.262 4.320 0.118 -0.203 0.272 35 A C -1.326 176.357 177.584 0.165 0.000 1.421 35 A CA 0.635 52.736 52.037 0.106 0.000 0.766 35 A CB -1.609 17.433 19.000 0.070 0.000 1.034 35 A HN 0.024 8.199 8.150 0.042 0.000 0.541 36 R N -2.235 118.341 120.500 0.127 0.000 2.513 36 R HA 0.225 4.638 4.340 0.123 0.000 0.301 36 R C -0.366 175.882 176.300 -0.088 0.000 0.968 36 R CA -2.213 53.945 56.100 0.097 0.000 0.872 36 R CB 1.628 32.017 30.300 0.149 0.000 1.177 36 R HN -0.592 7.731 8.270 0.088 0.000 0.444 37 M N 5.793 125.182 119.600 -0.351 0.000 2.323 37 M HA -0.286 3.589 4.480 -1.280 -0.164 0.386 37 M C -0.065 176.042 176.300 -0.320 0.000 1.525 37 M CA 1.445 56.305 55.300 -0.733 0.000 0.914 37 M CB 0.291 32.479 32.600 -0.687 0.000 2.042 37 M HN 0.633 8.796 8.290 -0.211 0.000 0.483 38 I N 8.802 129.137 120.570 -0.393 0.000 2.278 38 I HA -0.119 4.103 4.170 0.086 0.000 0.300 38 I C -0.668 175.396 176.117 -0.090 0.000 1.174 38 I CA 0.917 62.081 61.300 -0.226 0.000 1.347 38 I CB -1.753 35.923 38.000 -0.540 0.000 1.473 38 I HN 0.877 8.751 8.210 -0.559 0.000 0.595 39 V N 6.451 126.375 119.914 0.017 0.000 3.484 39 V HA 0.178 4.323 4.120 0.042 0.000 0.252 39 V C -0.751 175.403 176.094 0.101 0.000 1.282 39 V CA -1.586 60.737 62.300 0.039 0.000 1.104 39 V CB 1.661 33.483 31.823 -0.002 0.000 0.868 39 V HN -0.346 7.882 8.190 0.063 0.000 0.457 40 L N 1.174 122.470 121.223 0.122 0.000 2.483 40 L HA -0.228 4.166 4.340 0.090 0.000 0.277 40 L C -0.254 176.729 176.870 0.189 0.000 1.248 40 L CA 1.657 56.571 54.840 0.123 0.000 0.825 40 L CB -0.610 41.502 42.059 0.088 0.000 1.096 40 L HN -0.320 7.989 8.230 0.132 0.000 0.512 41 N N -3.068 115.736 118.700 0.173 0.000 2.721 41 N HA -0.465 4.364 4.740 0.149 0.000 0.249 41 N C -1.040 174.640 175.510 0.285 0.000 1.072 41 N CA 1.003 54.188 53.050 0.224 0.000 0.710 41 N CB -2.014 36.684 38.487 0.351 0.000 0.993 41 N HN 0.536 8.990 8.380 0.123 0.000 0.547 42 N N -5.997 112.825 118.700 0.204 0.000 2.727 42 N HA -0.355 4.466 4.740 0.135 0.000 0.249 42 N C -0.980 174.721 175.510 0.319 0.000 1.048 42 N CA 1.175 54.347 53.050 0.203 0.000 0.714 42 N CB -1.612 36.966 38.487 0.151 0.000 0.959 42 N HN 0.179 8.637 8.380 0.149 0.011 0.544 43 K N -9.628 110.946 120.400 0.290 0.000 3.162 43 K HA -0.542 4.067 4.320 0.235 -0.148 0.268 43 K C -2.221 174.661 176.600 0.470 0.000 1.062 43 K CA 0.811 57.294 56.287 0.328 0.000 0.769 43 K CB -2.622 30.060 32.500 0.304 0.000 1.274 43 K HN 0.002 8.186 8.250 0.229 0.203 0.478 44 F N -0.067 120.020 119.950 0.228 0.000 2.332 44 F HA 0.348 4.776 4.527 -0.166 0.000 0.368 44 F C -1.540 174.306 175.800 0.078 0.000 1.110 44 F CA -1.230 56.782 58.000 0.020 0.000 1.087 44 F CB 2.047 41.019 39.000 -0.047 0.000 1.235 44 F HN -0.853 7.645 8.300 0.450 0.072 0.470 45 G N 5.861 114.416 108.800 -0.407 0.000 3.310 45 G HA2 0.664 4.288 3.960 -0.560 0.000 0.174 45 G HA3 0.664 4.567 3.960 -0.095 0.000 0.174 45 G C -2.980 171.660 174.900 -0.434 0.000 1.097 45 G CA -0.627 44.245 45.100 -0.380 0.000 0.795 45 G HN -0.479 7.704 8.290 -0.179 0.000 0.670 46 L N -1.024 120.105 121.223 -0.156 0.000 2.439 46 L HA 0.344 4.595 4.340 -0.148 0.000 0.270 46 L C -1.964 174.965 176.870 0.100 0.000 0.972 46 L CA -0.896 53.860 54.840 -0.140 0.000 0.836 46 L CB 3.540 45.390 42.059 -0.349 0.000 1.255 46 L HN -0.337 7.814 8.230 -0.131 0.000 0.404 47 R N 2.783 123.407 120.500 0.206 0.000 2.387 47 R HA 0.783 5.617 4.340 0.368 -0.273 0.314 47 R C -0.547 175.955 176.300 0.336 0.000 0.958 47 R CA -2.140 54.141 56.100 0.301 0.000 0.846 47 R CB 2.866 33.258 30.300 0.154 0.000 1.147 47 R HN -0.259 8.058 8.270 0.078 0.000 0.447 48 C N 7.478 127.049 119.300 0.452 0.000 2.585 48 C HA 0.036 4.719 4.460 0.084 -0.172 0.406 48 C C 0.558 175.591 174.990 0.073 0.000 1.312 48 C CA -0.753 58.402 59.018 0.228 0.000 1.924 48 C CB 0.930 28.795 27.740 0.207 0.000 2.578 48 C HN 0.339 8.838 8.230 0.449 0.000 0.580 49 K N 7.644 128.037 120.400 -0.013 0.000 2.476 49 K HA -0.060 4.250 4.320 -0.016 0.000 0.196 49 K C -0.855 175.730 176.600 -0.025 0.000 1.025 49 K CA 1.521 57.793 56.287 -0.025 0.000 1.138 49 K CB -0.738 31.735 32.500 -0.044 0.000 0.860 49 K HN 0.091 8.303 8.250 -0.063 0.000 0.515 50 N N -2.126 116.566 118.700 -0.014 0.000 2.909 50 N HA 0.144 4.873 4.740 -0.019 0.000 0.243 50 N C 0.176 175.701 175.510 0.025 0.000 1.018 50 N CA 1.588 54.630 53.050 -0.012 0.000 1.068 50 N CB 2.321 40.781 38.487 -0.045 0.000 1.651 50 N HN -0.709 7.561 8.380 -0.001 0.109 0.509 51 C N -3.561 115.782 119.300 0.071 0.000 2.634 51 C HA 0.192 4.692 4.460 0.065 0.000 0.268 51 C C -0.000 175.044 174.990 0.091 0.000 1.322 51 C CA -1.393 57.681 59.018 0.094 0.000 1.737 51 C CB 0.308 28.146 27.740 0.163 0.000 1.976 51 C HN -0.405 7.880 8.230 0.092 0.000 0.547 52 K N -1.494 118.966 120.400 0.100 0.000 3.162 52 K HA -0.311 4.284 4.320 0.111 -0.209 0.268 52 K C -0.889 175.780 176.600 0.115 0.000 1.062 52 K CA 0.623 56.971 56.287 0.102 0.000 0.769 52 K CB -2.855 29.686 32.500 0.068 0.000 1.274 52 K HN -0.289 7.978 8.250 0.099 0.042 0.478 53 T N -1.739 112.904 114.554 0.147 0.000 2.936 53 T HA 0.070 4.444 4.350 0.039 0.000 0.282 53 T C -1.983 172.738 174.700 0.035 0.000 1.003 53 T CA -1.435 60.712 62.100 0.078 0.000 1.005 53 T CB 1.870 70.774 68.868 0.059 0.000 1.097 53 T HN -0.356 8.007 8.240 0.206 0.000 0.532 54 N N 2.123 120.740 118.700 -0.138 0.000 2.346 54 N HA 0.898 5.723 4.740 -0.200 -0.205 0.289 54 N C -1.197 174.057 175.510 -0.427 0.000 1.027 54 N CA -0.810 52.038 53.050 -0.337 0.000 0.864 54 N CB 2.961 41.048 38.487 -0.667 0.000 1.370 54 N HN 0.335 8.633 8.380 -0.136 0.000 0.481 55 I N -3.900 116.367 120.570 -0.505 0.000 2.827 55 I HA 0.603 4.468 4.170 -0.508 0.000 0.298 55 I C -1.598 174.188 176.117 -0.551 0.000 1.235 55 I CA -1.973 59.004 61.300 -0.540 0.000 1.021 55 I CB 3.731 41.392 38.000 -0.564 0.000 1.259 55 I HN -0.045 7.898 8.210 -0.446 0.000 0.427 56 H N 3.760 122.550 119.070 -0.467 0.000 2.745 56 H HA 0.003 4.312 4.556 -0.413 0.000 0.373 56 H C 0.809 175.801 175.328 -0.560 0.000 1.226 56 H CA 0.803 56.511 56.048 -0.568 0.000 1.435 56 H CB 1.294 30.492 29.762 -0.941 0.000 1.461 56 H HN -0.048 7.918 8.280 -0.523 0.000 0.616 57 E N 1.853 121.908 120.200 -0.242 0.000 2.333 57 E HA -0.401 3.829 4.350 -0.200 0.000 0.200 57 E C 0.195 176.721 176.600 -0.124 0.000 1.010 57 E CA 2.830 59.137 56.400 -0.155 0.000 0.841 57 E CB -0.046 29.654 29.700 0.000 0.000 0.757 57 E HN 0.745 9.028 8.360 -0.128 0.000 0.508 58 H N -7.939 111.108 119.070 -0.038 0.000 2.681 58 H HA 0.195 4.651 4.556 -0.165 0.000 0.268 58 H C 0.639 175.850 175.328 -0.196 0.000 0.967 58 H CA 0.810 56.795 56.048 -0.105 0.000 1.233 58 H CB 0.175 29.928 29.762 -0.014 0.000 1.445 58 H HN -0.029 7.775 8.280 -0.674 0.071 0.494 59 C N -0.753 118.389 119.300 -0.264 0.000 2.511 59 C HA -0.057 4.752 4.460 0.583 0.000 0.277 59 C C 0.684 175.598 174.990 -0.126 0.000 1.451 59 C CA 1.499 60.542 59.018 0.043 0.000 1.735 59 C CB -2.414 25.295 27.740 -0.052 0.000 1.704 59 C HN 0.220 7.935 8.230 -0.654 0.123 0.571 60 Q N -0.559 119.070 119.800 -0.285 0.000 2.226 60 Q HA -0.133 4.044 4.340 -0.273 0.000 0.199 60 Q C 1.953 177.865 176.000 -0.148 0.000 0.945 60 Q CA 2.012 57.672 55.803 -0.239 0.000 0.861 60 Q CB -0.232 28.366 28.738 -0.233 0.000 0.953 60 Q HN -0.285 7.693 8.270 -0.303 0.110 0.490 61 S N 2.043 117.556 115.700 -0.312 0.000 2.387 61 S HA -0.284 4.111 4.470 -0.126 0.000 0.230 61 S C 2.227 176.706 174.600 -0.200 0.000 1.035 61 S CA 3.263 61.289 58.200 -0.289 0.000 1.014 61 S CB -0.434 62.515 63.200 -0.420 0.000 0.836 61 S HN -0.411 7.671 8.310 -0.380 0.000 0.466 62 Y N -1.903 118.427 120.300 0.049 0.000 2.352 62 Y HA -0.163 4.418 4.550 0.051 0.000 0.292 62 Y C 0.828 176.770 175.900 0.069 0.000 1.136 62 Y CA 1.699 59.829 58.100 0.050 0.000 1.227 62 Y CB -0.074 38.409 38.460 0.037 0.000 0.991 62 Y HN -0.557 7.200 8.280 -0.851 0.012 0.545 63 V N -7.611 112.415 119.914 0.185 0.000 2.940 63 V HA 0.284 4.546 4.120 0.236 0.000 0.366 63 V C 0.224 176.492 176.094 0.290 0.000 1.353 63 V CA -1.445 60.993 62.300 0.230 0.000 1.232 63 V CB 0.101 32.027 31.823 0.171 0.000 1.278 63 V HN -0.361 7.721 8.190 0.104 0.170 0.546 64 E N 2.615 122.926 120.200 0.184 0.000 2.112 64 E HA -0.081 4.400 4.350 0.218 0.000 0.190 64 E C 0.569 177.245 176.600 0.126 0.000 0.979 64 E CA 2.765 59.260 56.400 0.159 0.000 0.814 64 E CB 0.674 30.423 29.700 0.082 0.000 0.762 64 E HN -0.473 7.897 8.360 0.134 0.071 0.460 65 M N -6.541 113.125 119.600 0.110 0.000 2.869 65 M HA 0.232 4.739 4.480 0.045 0.000 0.353 65 M C -1.702 174.641 176.300 0.073 0.000 1.224 65 M CA -1.641 53.700 55.300 0.069 0.000 0.917 65 M CB -0.356 32.274 32.600 0.050 0.000 1.322 65 M HN -0.566 7.796 8.290 0.120 0.000 0.516 66 Q N 1.390 121.266 119.800 0.127 0.000 2.290 66 Q HA 0.087 4.477 4.340 0.084 0.000 0.259 66 Q C -1.022 174.959 176.000 -0.031 0.000 0.941 66 Q CA -1.106 54.771 55.803 0.123 0.000 0.912 66 Q CB 1.976 30.872 28.738 0.263 0.000 1.244 66 Q HN -0.722 7.593 8.270 0.195 0.072 0.441 67 R N 5.077 125.543 120.500 -0.058 0.000 2.486 67 R HA -0.320 4.018 4.340 -0.177 -0.105 0.303 67 R C -0.117 176.016 176.300 -0.277 0.000 0.958 67 R CA 0.722 56.735 56.100 -0.145 0.000 1.077 67 R CB -0.503 29.757 30.300 -0.067 0.000 0.921 67 R HN 0.310 8.577 8.270 -0.005 0.000 0.406 68 C N 5.862 124.860 119.300 -0.504 0.000 2.651 68 C HA -0.147 3.755 4.460 -0.930 0.000 0.410 68 C C -0.942 173.954 174.990 -0.156 0.000 1.372 68 C CA 1.100 59.767 59.018 -0.585 0.000 1.707 68 C CB -0.720 26.698 27.740 -0.536 0.000 2.501 68 C HN 0.382 8.251 8.230 -0.431 0.103 0.598 69 S N 7.144 122.846 115.700 0.004 0.000 2.614 69 S HA 0.144 4.615 4.470 0.001 0.000 0.259 69 S C -1.521 173.122 174.600 0.071 0.000 1.118 69 S CA -0.136 58.079 58.200 0.026 0.000 1.065 69 S CB 1.192 64.401 63.200 0.014 0.000 1.121 69 S HN 0.061 8.449 8.310 0.129 0.000 0.458 70 G N 4.979 113.814 108.800 0.058 0.000 2.617 70 G HA2 0.435 4.432 3.960 0.062 0.000 0.306 70 G HA3 0.435 4.439 3.960 0.073 0.000 0.306 70 G C -1.579 173.342 174.900 0.035 0.000 1.360 70 G CA -1.206 43.930 45.100 0.059 0.000 0.983 70 G HN 0.033 8.347 8.290 0.039 0.000 0.496 71 P HA 0.131 4.560 4.420 0.015 0.000 0.274 71 P C -1.341 175.970 177.300 0.018 0.000 1.260 71 P CA -0.650 62.462 63.100 0.019 0.000 0.793 71 P CB 1.427 33.136 31.700 0.015 0.000 1.048 72 S N -0.535 115.173 115.700 0.013 0.000 2.252 72 S HA 0.200 4.679 4.470 0.016 0.000 0.187 72 S C -0.534 174.072 174.600 0.010 0.000 1.587 72 S CA -0.125 58.083 58.200 0.013 0.000 1.215 72 S CB -0.214 62.992 63.200 0.010 0.000 1.085 72 S HN 0.181 8.497 8.310 0.011 0.000 0.466 73 S N 3.505 119.211 115.700 0.011 0.000 2.532 73 S HA 0.285 4.759 4.470 0.007 0.000 0.318 73 S C 0.175 174.781 174.600 0.010 0.000 1.083 73 S CA -0.603 57.602 58.200 0.009 0.000 1.131 73 S CB 0.204 63.408 63.200 0.006 0.000 0.973 73 S HN 0.288 8.606 8.310 0.014 0.000 0.468 74 G N 0.000 108.806 108.800 0.010 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.968 3.960 0.014 0.000 0.000 74 G CA 0.000 45.107 45.100 0.012 0.000 0.000 74 G HN 0.000 8.295 8.290 0.009 0.000 0.000