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 3i1m_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 2.234 122.152 119.914 0.006 0.000 2.614 2 V HA 0.853 4.973 4.120 0.000 0.000 0.291 2 V C -0.112 175.948 176.094 -0.058 0.000 1.049 2 V CA 0.312 62.587 62.300 -0.042 0.000 1.038 2 V CB 0.964 32.755 31.823 -0.054 0.000 0.980 2 V HN 0.920 9.110 8.190 -0.000 0.000 0.481 3 T N 5.530 120.027 114.554 -0.095 0.000 2.900 3 T HA 0.625 4.975 4.350 0.000 0.000 0.295 3 T C -0.375 174.254 174.700 -0.118 0.000 1.044 3 T CA -0.384 61.668 62.100 -0.079 0.000 0.995 3 T CB 1.563 70.403 68.868 -0.048 0.000 1.072 3 T HN 0.672 8.912 8.240 -0.000 0.000 0.473 4 I N 4.117 124.629 120.570 -0.097 0.000 2.330 4 I HA 0.475 4.645 4.170 0.000 0.000 0.286 4 I C 0.412 176.482 176.117 -0.078 0.000 1.025 4 I CA -0.661 60.575 61.300 -0.106 0.000 1.197 4 I CB 0.484 38.430 38.000 -0.090 0.000 1.358 4 I HN 0.535 8.745 8.210 -0.000 0.000 0.467 5 R N 4.579 125.038 120.500 -0.069 0.000 2.885 5 R HA 0.712 5.053 4.340 0.000 0.000 0.260 5 R C -1.568 174.718 176.300 -0.023 0.000 1.107 5 R CA -1.124 54.949 56.100 -0.045 0.000 0.978 5 R CB 1.158 31.444 30.300 -0.023 0.000 1.227 5 R HN 0.127 8.397 8.270 -0.000 0.000 0.473 6 L N 1.431 122.661 121.223 0.011 0.000 2.265 6 L HA 0.511 4.851 4.340 0.000 0.000 0.288 6 L C -0.372 176.608 176.870 0.184 0.000 1.058 6 L CA -0.307 54.591 54.840 0.095 0.000 0.809 6 L CB 1.015 43.110 42.059 0.060 0.000 1.179 6 L HN 0.870 9.100 8.230 -0.000 0.000 0.429 7 A N 5.485 128.420 122.820 0.192 0.000 2.276 7 A HA 0.571 4.891 4.320 0.000 0.000 0.316 7 A C 0.168 177.971 177.584 0.365 0.000 1.229 7 A CA -0.681 51.503 52.037 0.245 0.000 0.851 7 A CB 0.405 19.533 19.000 0.213 0.000 1.165 7 A HN 0.681 8.831 8.150 -0.000 0.000 0.513 8 R N 1.730 122.376 120.500 0.243 0.000 2.340 8 R HA 0.324 4.664 4.340 0.000 0.000 0.300 8 R C -0.488 175.839 176.300 0.045 0.000 1.069 8 R CA -0.106 56.014 56.100 0.034 0.000 0.984 8 R CB 0.189 30.432 30.300 -0.095 0.000 1.003 8 R HN 0.970 9.240 8.270 -0.000 0.000 0.459 9 H N 2.234 121.262 119.070 -0.070 0.000 3.480 9 H HA 0.071 4.627 4.556 0.000 0.000 0.257 9 H C 1.168 176.481 175.328 -0.026 0.000 1.196 9 H CA 0.301 56.347 56.048 -0.004 0.000 1.100 9 H CB 1.437 31.243 29.762 0.072 0.000 1.683 9 H HN 0.880 9.160 8.280 -0.000 0.000 0.702 10 G N 2.075 110.889 108.800 0.024 0.000 2.866 10 G HA2 0.181 4.141 3.960 0.000 0.000 0.207 10 G HA3 0.181 4.141 3.960 0.000 0.000 0.207 10 G C 0.174 175.050 174.900 -0.039 0.000 1.402 10 G CA 1.062 46.164 45.100 0.003 0.000 0.830 10 G HN 0.482 8.772 8.290 -0.000 0.000 0.644 11 A N -2.455 120.332 122.820 -0.055 0.000 2.612 11 A HA 0.460 4.780 4.320 0.000 0.000 0.301 11 A C -0.174 177.383 177.584 -0.045 0.000 0.918 11 A CA 0.080 52.087 52.037 -0.050 0.000 0.684 11 A CB -0.270 18.701 19.000 -0.048 0.000 1.217 11 A HN 0.789 8.939 8.150 -0.000 0.000 0.392 12 K N 1.348 121.725 120.400 -0.038 0.000 2.441 12 K HA 0.061 4.381 4.320 0.000 0.000 0.273 12 K C 0.581 177.167 176.600 -0.024 0.000 1.090 12 K CA 1.498 57.767 56.287 -0.030 0.000 1.158 12 K CB -0.045 32.440 32.500 -0.024 0.000 0.847 12 K HN 0.671 8.921 8.250 -0.000 0.000 0.483 13 K N 1.933 122.321 120.400 -0.021 0.000 3.615 13 K HA -0.197 4.123 4.320 0.000 0.000 0.269 13 K C -0.303 176.289 176.600 -0.013 0.000 1.107 13 K CA 1.499 57.779 56.287 -0.012 0.000 1.059 13 K CB -0.896 31.599 32.500 -0.009 0.000 1.317 13 K HN 0.787 9.037 8.250 -0.000 0.000 0.494 14 R N 1.254 121.740 120.500 -0.023 0.000 2.748 14 R HA 0.204 4.544 4.340 0.000 0.000 0.283 14 R C -2.360 173.922 176.300 -0.030 0.000 1.507 14 R CA -1.429 54.659 56.100 -0.019 0.000 1.666 14 R CB 1.449 31.740 30.300 -0.016 0.000 1.237 14 R HN 0.025 8.294 8.270 -0.000 0.000 0.633 15 P HA -0.042 4.378 4.420 -0.000 0.000 0.272 15 P C -0.657 176.599 177.300 -0.074 0.000 1.248 15 P CA 0.146 63.151 63.100 -0.160 0.000 0.799 15 P CB 0.624 32.156 31.700 -0.281 0.000 0.997 16 F N 0.088 119.812 119.950 -0.376 0.000 3.348 16 F HA 0.288 4.815 4.527 0.000 0.000 0.367 16 F C -1.590 174.102 175.800 -0.181 0.000 1.214 16 F CA -0.700 57.168 58.000 -0.220 0.000 1.323 16 F CB 0.078 38.999 39.000 -0.131 0.000 1.721 16 F HN 0.077 8.377 8.300 -0.000 0.000 0.733 17 Y N 2.996 123.137 120.300 -0.265 0.000 2.301 17 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 17 Y C 0.302 176.138 175.900 -0.107 0.000 1.242 17 Y CA -0.343 57.725 58.100 -0.053 0.000 1.323 17 Y CB 0.919 39.411 38.460 0.053 0.000 1.266 17 Y HN 0.531 8.811 8.280 -0.000 0.000 0.527 18 Q N 2.018 121.909 119.800 0.153 0.000 2.401 18 Q HA 0.399 4.739 4.340 0.000 0.000 0.260 18 Q C -1.315 174.687 176.000 0.003 0.000 1.034 18 Q CA -0.701 55.128 55.803 0.044 0.000 0.737 18 Q CB 1.415 30.063 28.738 -0.150 0.000 1.227 18 Q HN 0.648 8.918 8.270 -0.000 0.000 0.488 19 V N 4.811 124.732 119.914 0.012 0.000 2.529 19 V HA 0.601 4.721 4.120 0.000 0.000 0.292 19 V C -0.790 175.237 176.094 -0.112 0.000 1.028 19 V CA 0.278 62.552 62.300 -0.043 0.000 1.074 19 V CB 0.807 32.597 31.823 -0.055 0.000 0.958 19 V HN 0.616 8.806 8.190 -0.000 0.000 0.481 20 V N 6.373 126.202 119.914 -0.142 0.000 3.147 20 V HA 0.650 4.770 4.120 0.000 0.000 0.306 20 V C -0.761 175.231 176.094 -0.170 0.000 1.209 20 V CA -0.421 61.754 62.300 -0.208 0.000 1.023 20 V CB 2.792 34.368 31.823 -0.412 0.000 1.059 20 V HN 0.868 9.058 8.190 -0.000 0.000 0.435 21 V N 4.364 124.152 119.914 -0.210 0.000 2.394 21 V HA 0.984 5.104 4.120 0.000 0.000 0.282 21 V C 0.312 176.265 176.094 -0.235 0.000 1.031 21 V CA 0.403 62.506 62.300 -0.328 0.000 0.881 21 V CB 0.666 32.053 31.823 -0.726 0.000 0.982 21 V HN 1.410 9.600 8.190 -0.000 0.000 0.451 22 A N 3.095 125.807 122.820 -0.179 0.000 2.601 22 A HA 0.592 4.912 4.320 0.000 0.000 0.291 22 A C -1.014 176.527 177.584 -0.071 0.000 1.075 22 A CA -0.708 51.280 52.037 -0.082 0.000 0.671 22 A CB 1.270 20.303 19.000 0.055 0.000 1.277 22 A HN 0.744 8.894 8.150 -0.000 0.000 0.417 23 D N 1.405 121.782 120.400 -0.038 0.000 2.383 23 D HA 0.183 4.823 4.640 0.000 0.000 0.275 23 D C 1.657 177.953 176.300 -0.007 0.000 1.344 23 D CA 1.029 55.017 54.000 -0.019 0.000 0.984 23 D CB 0.413 41.210 40.800 -0.004 0.000 1.104 23 D HN 0.673 9.043 8.370 -0.000 0.000 0.524 24 S N 4.475 120.168 115.700 -0.012 0.000 2.409 24 S HA -0.374 4.096 4.470 0.000 0.000 0.237 24 S C 1.696 176.300 174.600 0.006 0.000 1.060 24 S CA 1.253 59.450 58.200 -0.004 0.000 1.052 24 S CB -0.396 62.800 63.200 -0.006 0.000 0.871 24 S HN 0.682 8.992 8.310 -0.000 0.000 0.465 25 R N 2.049 122.553 120.500 0.007 0.000 2.285 25 R HA 0.146 4.486 4.340 0.000 0.000 0.213 25 R C 0.575 176.883 176.300 0.014 0.000 1.068 25 R CA 0.682 56.788 56.100 0.010 0.000 1.004 25 R CB -0.610 29.695 30.300 0.009 0.000 0.873 25 R HN 0.618 8.888 8.270 -0.000 0.000 0.467 26 N N 0.397 119.108 118.700 0.019 0.000 2.347 26 N HA 0.253 4.993 4.740 0.000 0.000 0.253 26 N C -0.393 175.137 175.510 0.034 0.000 1.274 26 N CA -0.423 52.643 53.050 0.027 0.000 0.941 26 N CB 0.483 38.990 38.487 0.034 0.000 1.200 26 N HN 0.076 8.456 8.380 -0.000 0.000 0.514 27 A N 0.346 123.190 122.820 0.040 0.000 2.406 27 A HA 0.013 4.333 4.320 0.000 0.000 0.243 27 A C 1.495 179.117 177.584 0.063 0.000 1.082 27 A CA -0.123 51.941 52.037 0.044 0.000 0.786 27 A CB 0.217 19.241 19.000 0.040 0.000 1.029 27 A HN 0.920 9.070 8.150 -0.000 0.000 0.495 28 R N 0.706 121.242 120.500 0.059 0.000 2.159 28 R HA -0.109 4.231 4.340 0.000 0.000 0.237 28 R C -0.309 176.056 176.300 0.108 0.000 1.131 28 R CA 1.897 58.042 56.100 0.075 0.000 0.982 28 R CB -0.210 30.132 30.300 0.071 0.000 0.868 28 R HN 0.815 9.085 8.270 -0.000 0.000 0.453 29 N N 0.281 119.044 118.700 0.104 0.000 2.541 29 N HA 0.160 4.900 4.740 0.000 0.000 0.297 29 N C -0.389 175.227 175.510 0.176 0.000 1.503 29 N CA 0.060 53.203 53.050 0.155 0.000 0.919 29 N CB 1.662 40.179 38.487 0.049 0.000 1.305 29 N HN 0.241 8.621 8.380 -0.000 0.000 0.501 30 G N 0.326 109.233 108.800 0.178 0.000 3.212 30 G HA2 0.307 4.267 3.960 0.000 0.000 0.188 30 G HA3 0.307 4.267 3.960 0.000 0.000 0.188 30 G C -0.351 174.648 174.900 0.164 0.000 1.254 30 G CA -0.744 44.440 45.100 0.139 0.000 0.957 30 G HN 0.176 8.466 8.290 -0.000 0.000 0.596 31 R N -0.094 120.435 120.500 0.048 0.000 2.486 31 R HA 0.139 4.479 4.340 0.000 0.000 0.304 31 R C -0.939 175.387 176.300 0.045 0.000 0.913 31 R CA 0.415 56.490 56.100 -0.041 0.000 1.124 31 R CB -0.561 29.715 30.300 -0.040 0.000 0.891 31 R HN 0.379 8.649 8.270 -0.000 0.000 0.410 32 F N 3.361 123.309 119.950 -0.003 0.000 2.556 32 F HA 0.412 4.939 4.527 0.000 0.000 0.314 32 F C 0.369 176.145 175.800 -0.040 0.000 1.106 32 F CA -1.371 56.610 58.000 -0.032 0.000 0.911 32 F CB 0.812 39.798 39.000 -0.023 0.000 1.190 32 F HN 0.259 8.559 8.300 -0.000 0.000 0.448 33 I N 0.803 121.445 120.570 0.121 0.000 2.202 33 I HA -0.091 4.079 4.170 0.000 0.000 0.242 33 I C 0.332 176.550 176.117 0.169 0.000 1.091 33 I CA 1.386 62.715 61.300 0.049 0.000 1.368 33 I CB -0.226 37.693 38.000 -0.136 0.000 1.058 33 I HN 0.829 9.039 8.210 -0.000 0.000 0.410 34 E N 0.922 121.247 120.200 0.207 0.000 2.422 34 E HA 0.261 4.611 4.350 0.000 0.000 0.289 34 E C -0.589 176.082 176.600 0.119 0.000 0.985 34 E CA -0.846 55.712 56.400 0.263 0.000 0.812 34 E CB 1.409 31.255 29.700 0.243 0.000 1.226 34 E HN -0.011 8.349 8.360 -0.000 0.000 0.419 35 R N 2.114 122.667 120.500 0.090 0.000 2.590 35 R HA 0.222 4.562 4.340 0.000 0.000 0.274 35 R C -0.576 175.726 176.300 0.003 0.000 1.061 35 R CA 0.227 56.268 56.100 -0.098 0.000 1.081 35 R CB 1.392 31.640 30.300 -0.088 0.000 0.984 35 R HN 0.516 8.786 8.270 -0.000 0.000 0.448 36 V N 3.260 123.160 119.914 -0.025 0.000 3.293 36 V HA 0.354 4.474 4.120 0.000 0.000 0.381 36 V C -0.291 175.792 176.094 -0.019 0.000 1.465 36 V CA 0.731 63.039 62.300 0.014 0.000 1.331 36 V CB 0.227 32.069 31.823 0.032 0.000 1.160 36 V HN 1.082 9.272 8.190 -0.000 0.000 0.565 37 G N 0.893 109.682 108.800 -0.019 0.000 2.368 37 G HA2 0.399 4.359 3.960 0.000 0.000 0.302 37 G HA3 0.399 4.359 3.960 0.000 0.000 0.302 37 G C -1.446 173.455 174.900 0.002 0.000 1.329 37 G CA -0.018 45.022 45.100 -0.100 0.000 0.935 37 G HN 1.120 9.410 8.290 -0.000 0.000 0.590 38 F N -2.212 117.736 119.950 -0.004 0.000 2.668 38 F HA 0.890 5.417 4.527 0.000 0.000 0.309 38 F C -1.599 174.174 175.800 -0.046 0.000 1.117 38 F CA -2.343 55.622 58.000 -0.058 0.000 0.951 38 F CB 1.941 40.931 39.000 -0.017 0.000 1.323 38 F HN 0.853 9.153 8.300 -0.000 0.000 0.451 39 F N 3.322 123.215 119.950 -0.095 0.000 2.902 39 F HA 0.429 4.956 4.527 0.000 0.000 0.368 39 F C -1.282 174.388 175.800 -0.217 0.000 1.202 39 F CA -1.090 56.839 58.000 -0.119 0.000 1.109 39 F CB 0.736 39.670 39.000 -0.110 0.000 1.418 39 F HN 0.687 8.987 8.300 -0.000 0.000 0.527 40 N N 7.956 126.341 118.700 -0.526 0.000 2.406 40 N HA 0.266 5.006 4.740 0.000 0.000 0.251 40 N C -1.877 173.234 175.510 -0.665 0.000 1.069 40 N CA -1.973 50.759 53.050 -0.529 0.000 0.947 40 N CB 1.576 40.030 38.487 -0.055 0.000 1.111 40 N HN 0.377 8.757 8.380 -0.000 0.000 0.497 41 P HA -0.042 4.378 4.420 -0.000 0.000 0.233 41 P C 0.897 178.104 177.300 -0.155 0.000 1.167 41 P CA 0.495 63.263 63.100 -0.553 0.000 0.770 41 P CB 0.766 32.306 31.700 -0.268 0.000 0.837 42 I N -0.114 120.392 120.570 -0.108 0.000 4.682 42 I HA 0.182 4.352 4.170 0.000 0.000 0.229 42 I C 2.199 178.319 176.117 0.004 0.000 0.980 42 I CA 0.847 62.134 61.300 -0.022 0.000 1.588 42 I CB -1.643 36.357 38.000 -0.000 0.000 1.448 42 I HN 0.021 8.231 8.210 -0.000 0.000 0.457 43 A N 0.717 123.554 122.820 0.027 0.000 2.070 43 A HA -0.315 4.005 4.320 0.000 0.000 0.231 43 A C 0.829 178.440 177.584 0.044 0.000 0.501 43 A CA 3.024 55.093 52.037 0.053 0.000 1.119 43 A CB -2.034 17.009 19.000 0.073 0.000 1.430 43 A HN 2.004 10.153 8.150 -0.000 0.000 0.706 44 S N -1.287 114.436 115.700 0.038 0.000 3.327 44 S HA -0.107 4.363 4.470 0.000 0.000 0.844 44 S C -0.584 174.039 174.600 0.039 0.000 1.110 44 S CA 1.216 59.436 58.200 0.034 0.000 1.105 44 S CB -1.186 62.030 63.200 0.026 0.000 0.752 44 S HN 2.226 10.536 8.310 -0.000 0.000 0.279 45 E N 2.106 122.326 120.200 0.034 0.000 2.175 45 E HA 0.215 4.565 4.350 0.000 0.000 0.247 45 E C 0.431 177.050 176.600 0.031 0.000 1.259 45 E CA 0.685 57.105 56.400 0.033 0.000 0.969 45 E CB -0.257 29.459 29.700 0.027 0.000 1.051 45 E HN 0.647 9.007 8.360 -0.000 0.000 0.448 46 K N 2.286 122.708 120.400 0.036 0.000 1.698 46 K HA 0.209 4.530 4.320 0.000 0.000 0.273 46 K C 0.637 177.261 176.600 0.039 0.000 0.736 46 K CA -0.555 55.752 56.287 0.034 0.000 0.426 46 K CB 0.036 32.556 32.500 0.032 0.000 2.492 46 K HN 0.060 8.310 8.250 -0.000 0.000 0.860 47 E N -0.005 120.220 120.200 0.042 0.000 2.170 47 E HA 0.042 4.392 4.350 0.000 0.000 0.191 47 E C -0.148 176.489 176.600 0.062 0.000 0.981 47 E CA 0.891 57.318 56.400 0.045 0.000 0.830 47 E CB 0.323 30.046 29.700 0.039 0.000 0.775 47 E HN 0.384 8.744 8.360 -0.000 0.000 0.470 48 E N -1.670 118.577 120.200 0.079 0.000 2.423 48 E HA 0.497 4.847 4.350 0.000 0.000 0.269 48 E C -0.028 176.650 176.600 0.129 0.000 0.948 48 E CA -0.338 56.131 56.400 0.115 0.000 0.802 48 E CB 1.696 31.485 29.700 0.149 0.000 1.339 48 E HN -0.045 8.315 8.360 -0.000 0.000 0.445 49 G N -0.341 108.564 108.800 0.175 0.000 4.032 49 G HA2 0.163 4.123 3.960 0.000 0.000 0.209 49 G HA3 0.163 4.123 3.960 0.000 0.000 0.209 49 G C -0.574 174.474 174.900 0.248 0.000 1.510 49 G CA 0.334 45.542 45.100 0.180 0.000 0.955 49 G HN 0.494 8.784 8.290 -0.000 0.000 0.583 50 T N 0.938 115.589 114.554 0.161 0.000 3.109 50 T HA 0.586 4.936 4.350 0.000 0.000 0.311 50 T C -1.206 173.349 174.700 -0.242 0.000 1.011 50 T CA -0.546 61.569 62.100 0.027 0.000 1.026 50 T CB 2.489 71.409 68.868 0.086 0.000 1.047 50 T HN 0.391 8.631 8.240 -0.000 0.000 0.448 51 R N 3.295 123.330 120.500 -0.775 0.000 2.562 51 R HA 0.772 5.112 4.340 0.000 0.000 0.298 51 R C -1.858 174.134 176.300 -0.513 0.000 0.961 51 R CA -0.796 54.911 56.100 -0.655 0.000 0.881 51 R CB 0.892 30.730 30.300 -0.771 0.000 1.159 51 R HN 0.412 8.682 8.270 -0.000 0.000 0.450 52 L N 3.302 124.366 121.223 -0.265 0.000 2.476 52 L HA 0.209 4.549 4.340 0.000 0.000 0.269 52 L C -0.842 175.972 176.870 -0.093 0.000 0.965 52 L CA -0.430 54.306 54.840 -0.172 0.000 0.845 52 L CB 1.927 43.901 42.059 -0.141 0.000 1.259 52 L HN 0.605 8.835 8.230 -0.000 0.000 0.403 53 D N 3.203 123.571 120.400 -0.054 0.000 2.600 53 D HA 0.142 4.782 4.640 0.000 0.000 0.226 53 D C 1.063 177.372 176.300 0.016 0.000 1.119 53 D CA 0.055 54.051 54.000 -0.005 0.000 1.051 53 D CB 0.369 41.185 40.800 0.027 0.000 1.106 53 D HN 0.379 8.749 8.370 -0.000 0.000 0.491 54 L N 1.349 122.572 121.223 -0.001 0.000 2.191 54 L HA -0.133 4.207 4.340 0.000 0.000 0.212 54 L C 2.166 179.058 176.870 0.038 0.000 1.103 54 L CA 1.095 55.941 54.840 0.010 0.000 0.769 54 L CB -0.469 41.584 42.059 -0.009 0.000 0.908 54 L HN 0.327 8.557 8.230 -0.000 0.000 0.438 55 D N -0.533 119.889 120.400 0.037 0.000 2.117 55 D HA -0.182 4.458 4.640 0.000 0.000 0.198 55 D C 2.040 178.396 176.300 0.093 0.000 0.982 55 D CA 0.861 54.888 54.000 0.045 0.000 0.828 55 D CB -0.270 40.541 40.800 0.018 0.000 0.967 55 D HN 0.246 8.616 8.370 -0.000 0.000 0.464 56 R N 0.689 121.259 120.500 0.117 0.000 2.062 56 R HA 0.072 4.412 4.340 0.000 0.000 0.231 56 R C 2.786 179.278 176.300 0.320 0.000 1.136 56 R CA 0.256 56.492 56.100 0.227 0.000 0.948 56 R CB -1.016 29.427 30.300 0.238 0.000 0.845 56 R HN 0.320 8.590 8.270 -0.000 0.000 0.430 57 I N 0.997 121.696 120.570 0.215 0.000 2.113 57 I HA -0.327 3.843 4.170 0.000 0.000 0.242 57 I C 2.440 178.654 176.117 0.161 0.000 1.064 57 I CA 1.839 63.246 61.300 0.178 0.000 1.320 57 I CB -0.436 37.607 38.000 0.071 0.000 1.028 57 I HN 0.132 8.342 8.210 -0.000 0.000 0.406 58 A N -0.413 122.475 122.820 0.115 0.000 2.015 58 A HA -0.278 4.042 4.320 0.000 0.000 0.219 58 A C 2.124 179.765 177.584 0.095 0.000 1.163 58 A CA 2.016 54.102 52.037 0.082 0.000 0.646 58 A CB -0.942 18.090 19.000 0.054 0.000 0.806 58 A HN 0.645 8.795 8.150 -0.000 0.000 0.448 59 H N -2.613 116.476 119.070 0.031 0.000 2.363 59 H HA -0.132 4.424 4.556 0.000 0.000 0.301 59 H C 1.740 177.031 175.328 -0.062 0.000 1.074 59 H CA 1.784 57.804 56.048 -0.047 0.000 1.354 59 H CB -0.445 29.251 29.762 -0.110 0.000 1.397 59 H HN 0.578 8.858 8.280 -0.000 0.000 0.516 60 W N 0.415 121.560 121.300 -0.258 0.000 2.374 60 W HA -0.107 4.553 4.660 0.000 0.000 0.288 60 W C 2.409 178.814 176.519 -0.191 0.000 1.218 60 W CA 1.549 58.723 57.345 -0.286 0.000 1.245 60 W CB -0.023 29.384 29.460 -0.089 0.000 1.126 60 W HN 0.095 8.275 8.180 -0.000 0.000 0.545 61 V N -0.084 119.890 119.914 0.100 0.000 2.515 61 V HA -0.198 3.922 4.120 0.000 0.000 0.250 61 V C 2.402 178.485 176.094 -0.018 0.000 1.058 61 V CA 1.805 64.133 62.300 0.047 0.000 1.064 61 V CB -1.751 30.094 31.823 0.035 0.000 0.675 61 V HN 0.340 8.530 8.190 -0.000 0.000 0.461 62 G N -0.564 108.186 108.800 -0.083 0.000 2.469 62 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 62 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 62 G C 1.439 176.263 174.900 -0.127 0.000 1.150 62 G CA 0.841 45.879 45.100 -0.104 0.000 0.763 62 G HN 0.522 8.812 8.290 -0.000 0.000 0.561 63 Q N -0.359 119.316 119.800 -0.208 0.000 2.280 63 Q HA 0.401 4.741 4.340 0.000 0.000 0.202 63 Q C 0.967 176.961 176.000 -0.010 0.000 0.903 63 Q CA 0.493 56.213 55.803 -0.138 0.000 0.948 63 Q CB 0.243 28.826 28.738 -0.260 0.000 1.058 63 Q HN 0.521 8.791 8.270 -0.000 0.000 0.493 64 G N -0.167 108.638 108.800 0.009 0.000 2.545 64 G HA2 -0.060 3.900 3.960 0.000 0.000 0.279 64 G HA3 -0.060 3.900 3.960 0.000 0.000 0.279 64 G C -0.230 174.716 174.900 0.077 0.000 1.131 64 G CA -0.030 45.092 45.100 0.036 0.000 1.100 64 G HN 0.472 8.762 8.290 -0.000 0.000 0.525 65 A N 0.285 123.164 122.820 0.098 0.000 2.281 65 A HA 1.028 5.348 4.320 0.000 0.000 0.329 65 A C 0.771 178.377 177.584 0.037 0.000 1.122 65 A CA 0.511 52.600 52.037 0.087 0.000 0.850 65 A CB 1.209 20.287 19.000 0.130 0.000 1.207 65 A HN 1.965 10.115 8.150 -0.000 0.000 0.495 66 T N -1.817 112.742 114.554 0.010 0.000 2.937 66 T HA 0.723 5.073 4.350 0.000 0.000 0.283 66 T C -0.560 174.130 174.700 -0.018 0.000 1.012 66 T CA -0.423 61.674 62.100 -0.004 0.000 0.997 66 T CB 0.892 69.754 68.868 -0.009 0.000 1.136 66 T HN 0.459 8.699 8.240 -0.000 0.000 0.551 67 I N 1.075 121.630 120.570 -0.024 0.000 2.582 67 I HA 0.402 4.572 4.170 0.000 0.000 0.292 67 I C -0.008 176.081 176.117 -0.045 0.000 1.066 67 I CA -0.229 61.048 61.300 -0.037 0.000 1.053 67 I CB 2.377 40.354 38.000 -0.037 0.000 1.241 67 I HN 0.882 9.092 8.210 -0.000 0.000 0.421 68 S N 4.074 119.740 115.700 -0.057 0.000 2.558 68 S HA 0.014 4.484 4.470 0.000 0.000 0.288 68 S C 0.703 175.259 174.600 -0.073 0.000 1.318 68 S CA -0.250 57.912 58.200 -0.062 0.000 1.056 68 S CB 0.352 63.508 63.200 -0.074 0.000 0.853 68 S HN 0.693 9.003 8.310 -0.000 0.000 0.505 69 D N 1.332 121.692 120.400 -0.066 0.000 2.348 69 D HA -0.097 4.543 4.640 0.000 0.000 0.216 69 D C 1.438 177.678 176.300 -0.099 0.000 0.970 69 D CA 0.484 54.442 54.000 -0.071 0.000 0.889 69 D CB -0.011 40.757 40.800 -0.054 0.000 0.912 69 D HN 0.363 8.733 8.370 -0.000 0.000 0.524 70 R N 0.172 120.599 120.500 -0.120 0.000 2.254 70 R HA 0.209 4.550 4.340 0.000 0.000 0.195 70 R C 1.549 177.709 176.300 -0.233 0.000 0.957 70 R CA 0.326 56.319 56.100 -0.178 0.000 1.024 70 R CB -0.223 29.963 30.300 -0.190 0.000 0.952 70 R HN 0.116 8.386 8.270 -0.000 0.000 0.484 71 V N 0.083 119.889 119.914 -0.180 0.000 2.379 71 V HA 0.040 4.160 4.120 0.000 0.000 0.243 71 V C 2.108 178.106 176.094 -0.161 0.000 1.035 71 V CA 1.515 63.705 62.300 -0.184 0.000 1.035 71 V CB -0.390 31.355 31.823 -0.130 0.000 0.673 71 V HN 0.411 8.601 8.190 -0.000 0.000 0.457 72 A N 0.168 122.916 122.820 -0.120 0.000 1.986 72 A HA -0.194 4.126 4.320 0.000 0.000 0.220 72 A C 2.348 179.864 177.584 -0.112 0.000 1.171 72 A CA 2.245 54.224 52.037 -0.097 0.000 0.640 72 A CB -0.657 18.299 19.000 -0.073 0.000 0.811 72 A HN 0.575 8.725 8.150 -0.000 0.000 0.451 73 A N 0.147 122.882 122.820 -0.141 0.000 1.832 73 A HA -0.043 4.277 4.320 0.000 0.000 0.214 73 A C 2.127 179.603 177.584 -0.181 0.000 1.200 73 A CA 1.469 53.416 52.037 -0.151 0.000 0.610 73 A CB -0.802 18.094 19.000 -0.172 0.000 0.842 73 A HN 0.486 8.636 8.150 -0.000 0.000 0.444 74 L N -0.330 120.734 121.223 -0.265 0.000 2.043 74 L HA -0.257 4.083 4.340 0.000 0.000 0.212 74 L C 2.574 179.332 176.870 -0.186 0.000 1.075 74 L CA 1.614 56.280 54.840 -0.291 0.000 0.752 74 L CB -0.959 40.839 42.059 -0.435 0.000 0.891 74 L HN 0.405 8.634 8.230 -0.000 0.000 0.432 75 I N 0.108 120.586 120.570 -0.154 0.000 2.099 75 I HA -0.268 3.902 4.170 0.000 0.000 0.239 75 I C 2.144 178.210 176.117 -0.085 0.000 1.066 75 I CA 1.374 62.610 61.300 -0.106 0.000 1.324 75 I CB -0.294 37.657 38.000 -0.083 0.000 1.037 75 I HN 0.115 8.325 8.210 -0.000 0.000 0.401 76 K N 0.739 121.090 120.400 -0.082 0.000 2.589 76 K HA -0.027 4.293 4.320 0.000 0.000 0.204 76 K C 1.337 177.896 176.600 -0.068 0.000 1.029 76 K CA 0.510 56.759 56.287 -0.064 0.000 1.177 76 K CB -0.112 32.355 32.500 -0.055 0.000 0.902 76 K HN 0.179 8.429 8.250 -0.000 0.000 0.501 77 E N -0.952 119.197 120.200 -0.086 0.000 2.288 77 E HA 0.028 4.378 4.350 0.000 0.000 0.200 77 E C 0.628 177.188 176.600 -0.067 0.000 0.880 77 E CA 0.338 56.688 56.400 -0.083 0.000 0.971 77 E CB 0.139 29.766 29.700 -0.121 0.000 0.954 77 E HN 0.028 8.388 8.360 -0.000 0.000 0.489 78 V N 2.559 122.427 119.914 -0.078 0.000 3.593 78 V HA -0.060 4.060 4.120 0.000 0.000 0.275 78 V C 0.225 176.291 176.094 -0.046 0.000 1.237 78 V CA 0.879 63.143 62.300 -0.060 0.000 1.194 78 V CB -1.229 30.549 31.823 -0.075 0.000 0.949 78 V HN 0.264 8.454 8.190 -0.000 0.000 0.467 79 N N 0.967 119.641 118.700 -0.044 0.000 2.065 79 N HA -0.343 4.397 4.740 0.000 0.000 0.169 79 N C 1.191 176.681 175.510 -0.034 0.000 0.608 79 N CA 2.216 55.245 53.050 -0.034 0.000 1.363 79 N CB -0.991 37.481 38.487 -0.025 0.000 1.390 79 N HN 0.552 8.932 8.380 -0.000 0.000 0.417 80 K N -1.517 118.866 120.400 -0.027 0.000 1.264 80 K HA 0.206 4.526 4.320 0.000 0.000 0.080 80 K C -0.528 176.062 176.600 -0.018 0.000 2.346 80 K CA 0.828 57.100 56.287 -0.025 0.000 1.000 80 K CB -0.588 31.898 32.500 -0.023 0.000 2.597 80 K HN 0.440 8.690 8.250 -0.000 0.000 0.336 81 A N 0.988 123.799 122.820 -0.015 0.000 2.609 81 A HA 0.787 5.107 4.320 0.000 0.000 0.286 81 A C -0.036 177.542 177.584 -0.009 0.000 1.138 81 A CA 0.460 52.491 52.037 -0.011 0.000 0.960 81 A CB 0.780 19.775 19.000 -0.009 0.000 1.208 81 A HN 0.347 8.497 8.150 -0.000 0.000 0.541 82 A N 0.000 122.814 122.820 -0.011 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 82 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 82 A HN 0.000 8.150 8.150 -0.000 0.000 0.486