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 2d8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQYF VALFDYQART AEDLSFRAGD KLQVLDTSHE GWWLARHLEK DATA SEQUENCE KGTGLGQQLQ GYIPSNYVAE DSGPSSG 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 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.897 174.900 -0.005 0.000 0.000 1 G CA 0.000 45.104 45.100 0.006 0.000 0.000 2 S N -1.386 114.307 115.700 -0.011 0.000 2.731 2 S HA 0.209 4.664 4.470 -0.024 0.000 0.244 2 S C 0.520 175.104 174.600 -0.028 0.000 1.084 2 S CA 0.327 58.515 58.200 -0.019 0.000 0.877 2 S CB 1.343 64.537 63.200 -0.011 0.000 0.798 2 S HN 0.069 8.374 8.310 -0.009 0.000 0.496 3 S N 0.513 116.200 115.700 -0.022 0.000 2.748 3 S HA 0.138 4.590 4.470 -0.029 0.000 0.241 3 S C 1.351 175.936 174.600 -0.025 0.000 1.064 3 S CA 0.001 58.186 58.200 -0.024 0.000 0.892 3 S CB 0.386 63.575 63.200 -0.018 0.000 0.810 3 S HN -0.425 7.875 8.310 -0.017 0.000 0.555 4 G N 2.302 111.091 108.800 -0.019 0.000 2.733 4 G HA2 -0.107 3.842 3.960 -0.018 0.000 0.213 4 G HA3 -0.107 3.846 3.960 -0.013 0.000 0.213 4 G C -0.561 174.326 174.900 -0.021 0.000 1.351 4 G CA -0.020 45.070 45.100 -0.017 0.000 0.853 4 G HN 0.257 8.538 8.290 -0.015 0.000 0.590 5 S N 0.765 116.455 115.700 -0.016 0.000 2.555 5 S HA -0.152 4.308 4.470 -0.016 0.000 0.293 5 S C 0.015 174.595 174.600 -0.033 0.000 1.248 5 S CA -0.350 57.840 58.200 -0.017 0.000 1.096 5 S CB 0.390 63.588 63.200 -0.003 0.000 0.881 5 S HN 0.035 8.338 8.310 -0.011 0.000 0.498 6 S N 7.065 122.738 115.700 -0.044 0.000 2.592 6 S HA -0.147 4.274 4.470 -0.080 0.000 0.256 6 S C -0.381 174.154 174.600 -0.108 0.000 1.369 6 S CA 1.114 59.269 58.200 -0.075 0.000 0.984 6 S CB 0.646 63.801 63.200 -0.074 0.000 0.919 6 S HN -0.028 8.261 8.310 -0.035 0.000 0.576 7 G N -0.271 108.413 108.800 -0.192 0.000 2.902 7 G HA2 0.060 3.820 3.960 -0.334 0.000 0.293 7 G HA3 0.060 3.788 3.960 -0.388 0.000 0.293 7 G C -1.834 172.711 174.900 -0.591 0.000 3.296 7 G CA 0.347 45.214 45.100 -0.390 0.000 0.614 7 G HN -0.120 8.063 8.290 -0.178 0.000 0.354 8 Q N 4.939 124.461 119.800 -0.462 0.000 2.413 8 Q HA 0.436 4.575 4.340 -0.335 0.000 0.258 8 Q C -1.746 174.204 176.000 -0.084 0.000 1.037 8 Q CA -1.233 54.412 55.803 -0.262 0.000 0.764 8 Q CB 1.710 30.439 28.738 -0.016 0.000 1.217 8 Q HN 0.366 8.445 8.270 -0.319 0.000 0.490 9 Y N 2.213 122.560 120.300 0.079 0.000 2.323 9 Y HA 0.166 4.922 4.550 0.166 -0.106 0.331 9 Y C -0.435 175.485 175.900 0.033 0.000 1.092 9 Y CA -1.949 56.207 58.100 0.094 0.000 1.150 9 Y CB 1.072 39.533 38.460 0.002 0.000 1.200 9 Y HN 0.320 8.335 8.280 -0.442 0.000 0.472 10 F N 0.580 120.613 119.950 0.137 0.000 2.588 10 F HA 0.627 5.325 4.527 0.077 -0.125 0.314 10 F C -1.716 174.092 175.800 0.012 0.000 1.069 10 F CA -1.437 56.607 58.000 0.072 0.000 0.931 10 F CB 4.975 44.029 39.000 0.088 0.000 1.260 10 F HN 0.862 9.442 8.300 0.466 0.000 0.465 11 V N 0.150 120.145 119.914 0.134 0.000 2.513 11 V HA 0.367 4.503 4.120 0.027 0.000 0.299 11 V C -2.238 173.868 176.094 0.019 0.000 1.035 11 V CA -3.474 58.852 62.300 0.042 0.000 0.889 11 V CB 3.901 35.724 31.823 0.001 0.000 0.988 11 V HN 0.309 8.571 8.190 0.121 0.000 0.440 12 A N 7.475 130.279 122.820 -0.028 0.000 2.350 12 A HA 0.114 4.421 4.320 -0.022 0.000 0.293 12 A C 0.381 177.977 177.584 0.019 0.000 1.231 12 A CA -0.507 51.529 52.037 -0.001 0.000 0.883 12 A CB -0.262 18.759 19.000 0.036 0.000 1.133 12 A HN 0.408 8.544 8.150 -0.024 0.000 0.533 13 L N 4.426 125.622 121.223 -0.044 0.000 2.093 13 L HA -0.198 3.918 4.340 -0.373 0.000 0.208 13 L C 0.221 176.656 176.870 -0.724 0.000 1.085 13 L CA 2.902 57.474 54.840 -0.448 0.000 0.755 13 L CB 0.407 42.103 42.059 -0.605 0.000 0.904 13 L HN 0.330 8.595 8.230 0.058 0.000 0.435 14 F N -5.771 114.288 119.950 0.181 0.000 2.664 14 F HA 0.234 4.843 4.527 0.138 0.000 0.329 14 F C -1.087 174.923 175.800 0.350 0.000 1.090 14 F CA -2.257 55.854 58.000 0.186 0.000 0.978 14 F CB 2.717 41.754 39.000 0.061 0.000 1.378 14 F HN -0.736 7.777 8.300 0.356 0.000 0.495 15 D N -0.964 119.709 120.400 0.456 0.000 2.354 15 D HA -0.189 4.652 4.640 0.335 0.000 0.247 15 D C -1.632 174.834 176.300 0.277 0.000 1.138 15 D CA 0.160 54.346 54.000 0.310 0.000 0.958 15 D CB 1.642 42.549 40.800 0.179 0.000 1.144 15 D HN -0.008 8.611 8.370 0.415 0.000 0.458 16 Y N 1.901 122.038 120.300 -0.271 0.000 2.348 16 Y HA 0.138 4.604 4.550 -0.141 0.000 0.321 16 Y C -2.501 173.139 175.900 -0.433 0.000 1.163 16 Y CA -0.075 57.755 58.100 -0.450 0.000 1.070 16 Y CB 3.487 41.340 38.460 -1.012 0.000 1.250 16 Y HN 0.104 8.291 8.280 -0.155 0.000 0.425 17 Q N 8.504 127.887 119.800 -0.695 0.000 2.340 17 Q HA 0.230 4.420 4.340 -0.251 0.000 0.259 17 Q C -1.683 173.947 176.000 -0.617 0.000 0.964 17 Q CA -1.025 54.503 55.803 -0.459 0.000 0.900 17 Q CB 2.417 30.995 28.738 -0.268 0.000 1.228 17 Q HN 0.372 8.209 8.270 -0.722 0.000 0.449 18 A N 6.069 128.762 122.820 -0.213 0.000 2.450 18 A HA 0.042 4.371 4.320 0.016 0.000 0.255 18 A C -0.261 177.288 177.584 -0.058 0.000 1.096 18 A CA 0.667 52.701 52.037 -0.006 0.000 0.778 18 A CB 0.331 19.444 19.000 0.189 0.000 1.031 18 A HN 0.628 8.736 8.150 -0.069 0.000 0.494 19 R N 2.345 122.814 120.500 -0.051 0.000 2.066 19 R HA -0.061 4.241 4.340 -0.063 0.000 0.224 19 R C 0.651 176.939 176.300 -0.019 0.000 1.122 19 R CA 1.059 57.130 56.100 -0.048 0.000 0.974 19 R CB -0.064 30.206 30.300 -0.050 0.000 0.871 19 R HN 0.716 8.972 8.270 -0.024 0.000 0.435 20 T N -3.768 110.784 114.554 -0.004 0.000 2.948 20 T HA 0.328 4.674 4.350 -0.006 0.000 0.285 20 T C -0.145 174.567 174.700 0.020 0.000 1.019 20 T CA -2.033 60.066 62.100 -0.001 0.000 1.013 20 T CB 1.956 70.814 68.868 -0.016 0.000 1.117 20 T HN -0.711 7.531 8.240 0.003 0.000 0.533 21 A N 1.001 123.830 122.820 0.016 0.000 1.873 21 A HA -0.136 4.203 4.320 0.031 0.000 0.215 21 A C 1.425 179.026 177.584 0.028 0.000 1.186 21 A CA 2.160 54.211 52.037 0.023 0.000 0.616 21 A CB -0.094 18.913 19.000 0.013 0.000 0.823 21 A HN 0.269 8.423 8.150 0.007 0.000 0.442 22 E N -2.872 117.341 120.200 0.022 0.000 2.114 22 E HA -0.341 4.000 4.350 -0.015 0.000 0.199 22 E C 0.423 177.046 176.600 0.040 0.000 1.008 22 E CA 2.148 58.562 56.400 0.023 0.000 0.810 22 E CB -0.019 29.724 29.700 0.072 0.000 0.739 22 E HN 0.079 8.449 8.360 0.017 0.000 0.456 23 D N -2.568 117.880 120.400 0.079 0.000 2.382 23 D HA -0.076 4.796 4.640 0.178 -0.124 0.245 23 D C -0.483 175.916 176.300 0.166 0.000 1.120 23 D CA 0.914 55.001 54.000 0.146 0.000 0.890 23 D CB 0.768 41.670 40.800 0.170 0.000 1.201 23 D HN -0.746 7.652 8.370 0.055 0.006 0.433 24 L N 4.159 125.499 121.223 0.196 0.000 2.325 24 L HA 0.324 4.778 4.340 0.190 0.000 0.279 24 L C -1.257 175.798 176.870 0.307 0.000 1.054 24 L CA -0.683 54.284 54.840 0.210 0.000 0.804 24 L CB 2.510 44.653 42.059 0.140 0.000 1.200 24 L HN -0.381 7.973 8.230 0.207 0.000 0.436 25 S N 1.235 117.120 115.700 0.309 0.000 2.651 25 S HA 0.331 5.024 4.470 0.228 -0.086 0.291 25 S C -1.333 173.490 174.600 0.371 0.000 1.141 25 S CA -1.187 57.163 58.200 0.250 0.000 1.027 25 S CB 2.246 65.537 63.200 0.152 0.000 1.043 25 S HN -0.201 8.292 8.310 0.305 0.000 0.530 26 F N -5.469 114.650 119.950 0.282 0.000 2.858 26 F HA 0.338 5.048 4.527 0.305 0.000 0.319 26 F C -2.679 173.255 175.800 0.222 0.000 1.166 26 F CA -0.463 57.684 58.000 0.246 0.000 0.899 26 F CB 1.574 40.663 39.000 0.149 0.000 1.332 26 F HN 0.353 8.496 8.300 -0.261 0.000 0.461 27 R N -2.569 118.233 120.500 0.503 0.000 2.930 27 R HA 0.256 4.767 4.340 0.285 0.000 0.257 27 R C -1.339 175.185 176.300 0.374 0.000 1.107 27 R CA -2.375 53.931 56.100 0.345 0.000 0.999 27 R CB 3.595 34.019 30.300 0.207 0.000 1.209 27 R HN 0.103 9.008 8.270 0.535 -0.314 0.486 28 A N -0.710 122.263 122.820 0.256 0.000 2.505 28 A HA -0.213 4.383 4.320 0.187 -0.164 0.271 28 A C 0.776 178.421 177.584 0.100 0.000 1.112 28 A CA 1.180 53.313 52.037 0.161 0.000 0.781 28 A CB -1.295 17.757 19.000 0.087 0.000 1.059 28 A HN 0.214 8.496 8.150 0.220 0.000 0.508 29 G N 4.711 113.558 108.800 0.078 0.000 2.145 29 G HA2 -0.371 3.599 3.960 0.017 0.000 0.176 29 G HA3 -0.371 3.611 3.960 0.038 0.000 0.176 29 G C -1.519 173.421 174.900 0.067 0.000 1.013 29 G CA -0.402 44.725 45.100 0.046 0.000 0.689 29 G HN 0.578 8.805 8.290 0.083 0.113 0.506 30 D N 0.969 121.425 120.400 0.093 0.000 2.373 30 D HA 0.111 4.817 4.640 0.110 0.000 0.227 30 D C -0.532 175.792 176.300 0.039 0.000 1.091 30 D CA -0.920 53.144 54.000 0.106 0.000 0.840 30 D CB 0.758 41.684 40.800 0.210 0.000 1.060 30 D HN -0.599 7.832 8.370 0.102 0.000 0.502 31 K N 3.653 124.076 120.400 0.039 0.000 2.402 31 K HA -0.176 4.150 4.320 0.010 0.000 0.279 31 K C -1.204 175.404 176.600 0.013 0.000 1.082 31 K CA 0.545 56.839 56.287 0.012 0.000 1.080 31 K CB -1.063 31.427 32.500 -0.017 0.000 0.899 31 K HN 0.367 8.647 8.250 0.050 0.000 0.469 32 L N 3.985 125.216 121.223 0.012 0.000 2.362 32 L HA 0.518 4.984 4.340 -0.024 -0.140 0.275 32 L C -1.572 175.371 176.870 0.123 0.000 0.998 32 L CA -1.459 53.377 54.840 -0.006 0.000 0.820 32 L CB 3.544 45.518 42.059 -0.143 0.000 1.270 32 L HN 0.168 8.419 8.230 0.036 0.000 0.415 33 Q N 3.972 123.852 119.800 0.133 0.000 2.340 33 Q HA 0.355 5.036 4.340 0.380 -0.112 0.259 33 Q C -0.993 175.080 176.000 0.122 0.000 0.964 33 Q CA -1.464 54.484 55.803 0.241 0.000 0.900 33 Q CB 2.263 31.173 28.738 0.288 0.000 1.228 33 Q HN -0.120 8.193 8.270 0.071 0.000 0.449 34 V N 7.264 127.243 119.914 0.108 0.000 2.479 34 V HA -0.313 3.799 4.120 -0.013 0.000 0.281 34 V C -1.289 174.772 176.094 -0.054 0.000 1.031 34 V CA 2.205 64.486 62.300 -0.030 0.000 1.038 34 V CB -0.108 31.575 31.823 -0.233 0.000 0.981 34 V HN 0.522 8.842 8.190 0.218 0.000 0.478 35 L N 7.322 128.521 121.223 -0.041 0.000 2.356 35 L HA 0.082 4.398 4.340 -0.041 0.000 0.193 35 L C 0.395 177.227 176.870 -0.063 0.000 1.087 35 L CA 0.777 55.594 54.840 -0.039 0.000 0.817 35 L CB 0.662 42.714 42.059 -0.011 0.000 1.035 35 L HN 0.569 8.671 8.230 -0.017 0.117 0.482 36 D N -2.038 118.342 120.400 -0.034 0.000 2.256 36 D HA 0.120 4.733 4.640 -0.045 0.000 0.246 36 D C -0.642 175.614 176.300 -0.073 0.000 1.042 36 D CA -0.328 53.663 54.000 -0.016 0.000 0.841 36 D CB 2.424 43.270 40.800 0.076 0.000 1.223 36 D HN -0.588 7.783 8.370 0.000 0.000 0.470 37 T N 2.214 116.675 114.554 -0.155 0.000 3.415 37 T HA 0.239 4.335 4.350 -0.423 0.000 0.282 37 T C -0.357 174.346 174.700 0.004 0.000 1.007 37 T CA -0.435 61.468 62.100 -0.328 0.000 0.958 37 T CB 0.251 68.702 68.868 -0.694 0.000 1.171 37 T HN 0.202 8.377 8.240 -0.107 0.000 0.500 38 S N 4.840 120.618 115.700 0.130 0.000 2.994 38 S HA 0.121 4.648 4.470 0.095 0.000 0.247 38 S C -1.359 173.396 174.600 0.259 0.000 1.323 38 S CA 0.909 59.198 58.200 0.148 0.000 1.246 38 S CB -1.537 61.731 63.200 0.114 0.000 0.994 38 S HN 0.205 8.601 8.310 0.144 0.000 0.484 39 H N 0.116 119.327 119.070 0.235 0.000 3.174 39 H HA 0.011 4.659 4.556 0.155 0.000 0.307 39 H C -2.015 173.493 175.328 0.301 0.000 1.116 39 H CA 0.138 56.325 56.048 0.231 0.000 1.489 39 H CB 2.453 32.338 29.762 0.206 0.000 2.104 39 H HN -0.621 7.799 8.280 0.407 0.104 0.414 40 E N 5.588 125.981 120.200 0.322 0.000 2.053 40 E HA -0.151 4.412 4.350 0.355 0.000 0.297 40 E C -0.704 176.010 176.600 0.189 0.000 1.173 40 E CA 0.289 56.847 56.400 0.264 0.000 1.219 40 E CB -1.660 28.116 29.700 0.127 0.000 1.103 40 E HN 0.570 8.971 8.360 0.068 0.000 0.476 41 G N 0.722 109.506 108.800 -0.028 0.000 4.366 41 G HA2 -0.051 3.600 3.960 -0.514 0.000 0.194 41 G HA3 -0.051 3.784 3.960 -0.207 0.000 0.194 41 G C -2.255 172.141 174.900 -0.840 0.000 1.275 41 G CA 0.435 45.290 45.100 -0.408 0.000 0.847 41 G HN 0.358 8.571 8.290 -0.060 0.041 0.299 42 W N 1.288 122.284 121.300 -0.507 0.000 2.376 42 W HA 0.567 5.146 4.660 -0.438 -0.182 0.312 42 W C -0.426 176.033 176.519 -0.100 0.000 1.060 42 W CA -0.544 56.529 57.345 -0.453 0.000 1.221 42 W CB 1.299 30.414 29.460 -0.576 0.000 1.281 42 W HN -0.530 7.522 8.180 -0.214 0.000 0.456 43 W N 2.092 123.461 121.300 0.115 0.000 2.706 43 W HA 0.255 5.059 4.660 0.130 -0.066 0.346 43 W C -1.405 175.194 176.519 0.134 0.000 1.071 43 W CA -3.348 54.046 57.345 0.080 0.000 1.206 43 W CB 2.839 32.232 29.460 -0.112 0.000 1.413 43 W HN 1.085 9.181 8.180 0.035 0.105 0.542 44 L N 3.472 124.889 121.223 0.323 0.000 2.288 44 L HA 0.590 5.203 4.340 0.056 -0.239 0.283 44 L C -1.876 175.020 176.870 0.044 0.000 1.072 44 L CA -1.550 53.354 54.840 0.107 0.000 0.862 44 L CB 0.797 42.869 42.059 0.023 0.000 1.245 44 L HN 0.120 8.535 8.230 0.307 0.000 0.432 45 A N 6.878 129.711 122.820 0.022 0.000 2.350 45 A HA 1.061 5.525 4.320 0.006 -0.140 0.318 45 A C -2.178 175.383 177.584 -0.038 0.000 1.132 45 A CA -2.105 49.928 52.037 -0.007 0.000 0.811 45 A CB 3.887 22.874 19.000 -0.022 0.000 1.313 45 A HN 0.314 8.481 8.150 0.027 0.000 0.454 46 R N -2.855 117.630 120.500 -0.025 0.000 2.854 46 R HA 0.625 5.084 4.340 -0.024 -0.133 0.271 46 R C -0.707 175.577 176.300 -0.027 0.000 0.996 46 R CA -2.366 53.726 56.100 -0.013 0.000 0.961 46 R CB 2.987 33.306 30.300 0.032 0.000 1.182 46 R HN -0.088 8.184 8.270 0.002 0.000 0.479 47 H N 1.904 121.002 119.070 0.047 0.000 2.848 47 H HA -0.066 4.522 4.556 0.054 0.000 0.317 47 H C -0.028 175.319 175.328 0.032 0.000 1.046 47 H CA 2.531 58.608 56.048 0.048 0.000 1.470 47 H CB 0.232 30.027 29.762 0.054 0.000 1.483 47 H HN 0.381 8.640 8.280 0.156 0.115 0.548 48 L N 3.913 125.219 121.223 0.138 0.000 2.286 48 L HA 0.045 4.420 4.340 0.057 0.000 0.203 48 L C 0.701 177.607 176.870 0.060 0.000 1.068 48 L CA 1.016 55.895 54.840 0.065 0.000 0.811 48 L CB 0.664 42.725 42.059 0.003 0.000 0.989 48 L HN -0.250 8.060 8.230 0.134 0.000 0.467 49 E N -0.468 119.786 120.200 0.090 0.000 2.481 49 E HA -0.205 4.164 4.350 0.032 0.000 0.263 49 E C -0.624 176.000 176.600 0.040 0.000 0.992 49 E CA 0.367 56.804 56.400 0.061 0.000 0.938 49 E CB 0.822 30.573 29.700 0.086 0.000 0.933 49 E HN -0.304 8.135 8.360 0.133 0.000 0.453 50 K N 2.628 123.038 120.400 0.018 0.000 2.542 50 K HA -0.273 4.052 4.320 0.008 0.000 0.276 50 K C 0.664 177.262 176.600 -0.003 0.000 0.963 50 K CA 0.283 56.575 56.287 0.007 0.000 0.975 50 K CB 0.224 32.726 32.500 0.002 0.000 0.901 50 K HN 0.038 8.297 8.250 0.014 0.000 0.506 51 K N 1.245 121.640 120.400 -0.009 0.000 2.547 51 K HA -0.235 4.064 4.320 -0.035 0.000 0.275 51 K C 1.054 177.634 176.600 -0.033 0.000 1.001 51 K CA 0.961 57.233 56.287 -0.024 0.000 1.111 51 K CB -0.101 32.389 32.500 -0.016 0.000 0.832 51 K HN 0.125 8.373 8.250 -0.003 0.000 0.485 52 G N 2.249 111.013 108.800 -0.061 0.000 2.468 52 G HA2 -0.020 3.915 3.960 -0.041 0.000 0.264 52 G HA3 -0.020 3.891 3.960 -0.081 0.000 0.264 52 G C -1.002 173.879 174.900 -0.032 0.000 1.460 52 G CA -0.334 44.733 45.100 -0.055 0.000 1.060 52 G HN 0.010 8.249 8.290 -0.085 0.000 0.543 53 T N -2.055 112.484 114.554 -0.025 0.000 2.743 53 T HA 0.026 4.368 4.350 -0.013 0.000 0.292 53 T C 0.222 174.914 174.700 -0.015 0.000 0.972 53 T CA -0.216 61.875 62.100 -0.015 0.000 0.967 53 T CB 0.140 69.003 68.868 -0.007 0.000 0.926 53 T HN -0.140 8.083 8.240 -0.028 0.000 0.459 54 G N 6.280 115.073 108.800 -0.013 0.000 2.416 54 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.203 54 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.203 54 G C -1.312 173.581 174.900 -0.012 0.000 1.227 54 G CA -0.671 44.422 45.100 -0.011 0.000 1.041 54 G HN 0.038 8.321 8.290 -0.012 0.000 0.546 55 L N 3.292 124.508 121.223 -0.010 0.000 2.287 55 L HA 0.074 4.408 4.340 -0.010 0.000 0.280 55 L C 0.529 177.392 176.870 -0.012 0.000 1.055 55 L CA -0.256 54.578 54.840 -0.009 0.000 0.863 55 L CB 0.113 42.169 42.059 -0.005 0.000 1.245 55 L HN 0.227 8.452 8.230 -0.009 0.000 0.432 56 G N 3.410 112.198 108.800 -0.019 0.000 2.313 56 G HA2 -0.088 3.854 3.960 -0.031 0.000 0.250 56 G HA3 -0.088 3.852 3.960 -0.034 0.000 0.250 56 G C 0.144 175.039 174.900 -0.007 0.000 1.281 56 G CA -0.046 45.039 45.100 -0.024 0.000 0.917 56 G HN 0.213 8.491 8.290 -0.020 0.000 0.501 57 Q N 1.969 121.770 119.800 0.001 0.000 2.107 57 Q HA -0.110 4.235 4.340 0.008 0.000 0.195 57 Q C 0.166 176.180 176.000 0.024 0.000 0.964 57 Q CA 0.691 56.501 55.803 0.012 0.000 0.833 57 Q CB 0.315 29.062 28.738 0.015 0.000 0.910 57 Q HN 0.227 8.496 8.270 -0.001 0.000 0.465 58 Q N -2.733 117.092 119.800 0.042 0.000 2.387 58 Q HA 0.107 4.477 4.340 0.050 0.000 0.273 58 Q C -0.940 175.133 176.000 0.122 0.000 1.089 58 Q CA -0.271 55.573 55.803 0.069 0.000 0.824 58 Q CB 1.150 29.933 28.738 0.076 0.000 1.367 58 Q HN -0.375 7.920 8.270 0.042 0.000 0.443 59 L N -2.724 118.583 121.223 0.140 0.000 2.653 59 L HA 0.375 4.923 4.340 0.347 0.000 0.230 59 L C -0.696 176.308 176.870 0.222 0.000 1.055 59 L CA 0.549 55.528 54.840 0.232 0.000 0.880 59 L CB 0.784 42.921 42.059 0.129 0.000 1.195 59 L HN 0.075 8.360 8.230 0.092 0.000 0.492 60 Q N -2.569 117.287 119.800 0.093 0.000 2.496 60 Q HA 0.764 5.219 4.340 -0.009 -0.121 0.286 60 Q C -0.327 175.658 176.000 -0.024 0.000 1.103 60 Q CA -1.972 53.838 55.803 0.013 0.000 0.813 60 Q CB 3.623 32.352 28.738 -0.015 0.000 1.444 60 Q HN -0.615 7.699 8.270 0.073 0.000 0.443 61 G N -2.768 105.984 108.800 -0.080 0.000 2.327 61 G HA2 0.073 3.848 3.960 -0.308 0.000 0.291 61 G HA3 0.073 4.078 3.960 -0.060 -0.081 0.291 61 G C -2.712 172.114 174.900 -0.124 0.000 1.290 61 G CA 0.485 45.492 45.100 -0.156 0.000 0.857 61 G HN -0.007 8.239 8.290 -0.073 0.000 0.520 62 Y N -0.128 120.213 120.300 0.069 0.000 2.393 62 Y HA 0.322 5.147 4.550 0.135 -0.195 0.338 62 Y C 0.537 176.575 175.900 0.229 0.000 1.029 62 Y CA 0.461 58.635 58.100 0.123 0.000 1.239 62 Y CB 0.072 38.536 38.460 0.006 0.000 1.170 62 Y HN -0.591 7.636 8.280 -0.087 0.000 0.515 63 I N -2.676 118.095 120.570 0.336 0.000 2.608 63 I HA 0.661 4.862 4.170 0.050 0.000 0.295 63 I C -2.305 173.661 176.117 -0.251 0.000 1.049 63 I CA -4.147 57.197 61.300 0.073 0.000 1.063 63 I CB 3.590 41.594 38.000 0.008 0.000 1.248 63 I HN 1.075 9.368 8.210 0.321 0.109 0.424 64 P HA 0.445 4.307 4.420 -1.285 -0.214 0.271 64 P C 0.817 177.747 177.300 -0.616 0.000 1.226 64 P CA -0.808 61.715 63.100 -0.962 0.000 0.765 64 P CB 0.328 31.386 31.700 -1.070 0.000 0.835 65 S N 5.770 120.936 115.700 -0.889 0.000 2.355 65 S HA -0.431 3.564 4.470 -0.791 0.000 0.222 65 S C 2.108 176.485 174.600 -0.371 0.000 1.031 65 S CA 3.536 61.168 58.200 -0.946 0.000 0.993 65 S CB -0.415 61.582 63.200 -2.005 0.000 0.859 65 S HN 0.678 8.330 8.310 -1.096 0.000 0.453 66 N N 1.560 120.087 118.700 -0.288 0.000 2.132 66 N HA -0.332 4.369 4.740 -0.065 0.000 0.191 66 N C 1.309 176.859 175.510 0.066 0.000 1.015 66 N CA 2.958 55.960 53.050 -0.080 0.000 0.864 66 N CB -0.452 37.981 38.487 -0.090 0.000 1.006 66 N HN 0.223 8.345 8.380 -0.430 0.000 0.430 67 Y N -4.068 116.198 120.300 -0.057 0.000 2.274 67 Y HA -0.284 4.438 4.550 0.286 0.000 0.290 67 Y C 0.120 176.122 175.900 0.169 0.000 1.145 67 Y CA 2.239 60.437 58.100 0.165 0.000 1.203 67 Y CB 0.284 38.892 38.460 0.246 0.000 0.984 67 Y HN -0.187 8.247 8.280 0.287 0.018 0.533 68 V N -8.871 111.143 119.914 0.167 0.000 3.345 68 V HA 0.902 5.210 4.120 0.116 -0.119 0.308 68 V C -1.439 174.800 176.094 0.241 0.000 1.168 68 V CA -3.215 59.166 62.300 0.135 0.000 1.024 68 V CB 3.707 35.560 31.823 0.049 0.000 1.211 68 V HN -0.423 7.672 8.190 0.080 0.143 0.461 69 A N -2.962 120.057 122.820 0.331 0.000 2.529 69 A HA 0.354 4.940 4.320 0.444 0.000 0.296 69 A C -2.141 175.455 177.584 0.020 0.000 1.205 69 A CA -1.054 51.163 52.037 0.301 0.000 0.671 69 A CB 2.888 21.952 19.000 0.107 0.000 1.301 69 A HN 0.181 8.500 8.150 0.282 0.000 0.450 70 E N -0.429 119.608 120.200 -0.271 0.000 1.996 70 E HA -0.022 3.544 4.350 -1.307 0.000 0.280 70 E C -1.208 175.209 176.600 -0.305 0.000 1.092 70 E CA -0.598 55.419 56.400 -0.638 0.000 0.862 70 E CB 0.116 29.537 29.700 -0.465 0.000 1.066 70 E HN 0.132 8.447 8.360 -0.076 0.000 0.396 71 D N 3.996 124.240 120.400 -0.259 0.000 2.313 71 D HA 0.073 4.656 4.640 -0.095 0.000 0.239 71 D C -0.433 175.818 176.300 -0.081 0.000 1.142 71 D CA -0.623 53.309 54.000 -0.114 0.000 0.847 71 D CB 1.239 42.006 40.800 -0.056 0.000 1.082 71 D HN -0.083 8.079 8.370 -0.347 0.000 0.480 72 S N 3.938 119.599 115.700 -0.065 0.000 2.599 72 S HA -0.217 4.223 4.470 -0.051 0.000 0.303 72 S C 0.161 174.760 174.600 -0.000 0.000 1.267 72 S CA 0.982 59.160 58.200 -0.038 0.000 1.055 72 S CB 0.232 63.413 63.200 -0.032 0.000 0.790 72 S HN 0.153 8.423 8.310 -0.067 0.000 0.500 73 G N 1.926 110.745 108.800 0.031 0.000 2.733 73 G HA2 0.082 4.065 3.960 0.039 0.000 0.297 73 G HA3 0.082 4.144 3.960 0.170 0.000 0.297 73 G C -2.602 172.344 174.900 0.077 0.000 1.422 73 G CA -1.051 44.096 45.100 0.079 0.000 0.942 73 G HN 0.002 8.300 8.290 0.013 0.000 0.510 74 P HA 0.215 4.653 4.420 0.031 0.000 0.268 74 P C -0.808 176.539 177.300 0.079 0.000 1.282 74 P CA -0.192 62.936 63.100 0.047 0.000 0.880 74 P CB 0.445 32.160 31.700 0.025 0.000 0.971 75 S N 3.986 119.722 115.700 0.059 0.000 2.355 75 S HA -0.259 4.269 4.470 0.097 0.000 0.222 75 S C 0.462 175.089 174.600 0.045 0.000 1.031 75 S CA 1.148 59.381 58.200 0.055 0.000 0.993 75 S CB 0.389 63.594 63.200 0.009 0.000 0.859 75 S HN -0.042 8.290 8.310 0.036 0.000 0.453 76 S N 2.302 118.018 115.700 0.026 0.000 2.584 76 S HA 0.117 4.599 4.470 0.020 0.000 0.273 76 S C -0.303 174.309 174.600 0.021 0.000 1.311 76 S CA 0.679 58.891 58.200 0.019 0.000 1.034 76 S CB 1.018 64.224 63.200 0.010 0.000 0.939 76 S HN -0.516 7.807 8.310 0.021 0.000 0.513 77 G N 0.000 108.811 108.800 0.018 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.970 3.960 0.016 0.000 0.000 77 G CA 0.000 45.108 45.100 0.014 0.000 0.000 77 G HN 0.000 8.300 8.290 0.016 0.000 0.000