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 2ptv_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSIPDINAYT GSNVTLKIHX XXLGPYRRIT WLHTXXQKIL EYNYNSTKTI DATA SEQUENCE FESEFKGRVY LEENNGALHI SNVRKEDKGT YYMRVLRETE NELKITLEVF DATA SEQUENCE D 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 4 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.892 174.900 -0.013 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 5 S N -0.738 114.954 115.700 -0.013 0.000 2.447 5 S HA 0.189 4.660 4.470 0.001 0.000 0.233 5 S C 0.778 175.364 174.600 -0.024 0.000 1.006 5 S CA 0.899 59.089 58.200 -0.016 0.000 0.957 5 S CB -0.261 62.931 63.200 -0.013 0.000 0.773 5 S HN 0.342 8.652 8.310 0.000 0.000 0.507 6 I N 1.952 122.507 120.570 -0.025 0.000 2.569 6 I HA 0.317 4.488 4.170 0.001 0.000 0.290 6 I C -2.553 173.546 176.117 -0.030 0.000 1.088 6 I CA -2.543 58.736 61.300 -0.036 0.000 1.047 6 I CB 2.379 40.353 38.000 -0.043 0.000 1.237 6 I HN -0.109 8.101 8.210 0.000 0.000 0.421 7 P HA 0.112 4.532 4.420 0.000 0.000 0.269 7 P C -1.575 175.714 177.300 -0.018 0.000 1.215 7 P CA 0.064 63.148 63.100 -0.027 0.000 0.780 7 P CB 0.547 32.227 31.700 -0.033 0.000 0.898 8 D N 1.167 121.560 120.400 -0.012 0.000 2.738 8 D HA 0.564 5.205 4.640 0.001 0.000 0.237 8 D C -1.045 175.250 176.300 -0.007 0.000 1.123 8 D CA -0.638 53.360 54.000 -0.003 0.000 0.856 8 D CB 2.393 43.198 40.800 0.007 0.000 1.552 8 D HN 0.335 8.705 8.370 0.000 0.000 0.480 9 I N 0.563 121.127 120.570 -0.009 0.000 2.686 9 I HA 0.345 4.515 4.170 0.001 0.000 0.295 9 I C -1.629 174.487 176.117 -0.001 0.000 1.114 9 I CA -0.642 60.647 61.300 -0.020 0.000 1.038 9 I CB 2.029 39.994 38.000 -0.058 0.000 1.238 9 I HN 0.253 8.463 8.210 0.000 0.000 0.420 10 N N 5.761 124.471 118.700 0.017 0.000 2.456 10 N HA 0.812 5.553 4.740 0.001 0.000 0.296 10 N C -1.124 174.381 175.510 -0.009 0.000 1.102 10 N CA -0.526 52.563 53.050 0.064 0.000 0.924 10 N CB 2.074 40.640 38.487 0.132 0.000 1.186 10 N HN 0.706 9.086 8.380 0.000 0.000 0.492 11 A N 1.148 123.958 122.820 -0.017 0.000 2.539 11 A HA 0.575 4.895 4.320 0.001 0.000 0.296 11 A C -1.661 175.884 177.584 -0.063 0.000 1.073 11 A CA -0.609 51.401 52.037 -0.045 0.000 0.700 11 A CB 0.887 19.876 19.000 -0.019 0.000 1.296 11 A HN 0.517 8.667 8.150 0.000 0.000 0.405 12 Y N 0.978 121.352 120.300 0.124 0.000 2.299 12 Y HA 0.377 4.928 4.550 0.001 0.000 0.326 12 Y C 1.368 177.308 175.900 0.067 0.000 1.164 12 Y CA 0.227 58.399 58.100 0.120 0.000 1.234 12 Y CB 1.105 39.615 38.460 0.083 0.000 1.219 12 Y HN 0.673 8.953 8.280 0.000 0.000 0.497 13 T N 2.502 117.203 114.554 0.246 0.000 2.933 13 T HA 0.262 4.612 4.350 0.001 0.000 0.306 13 T C 1.201 175.970 174.700 0.115 0.000 1.045 13 T CA 1.356 63.534 62.100 0.131 0.000 1.143 13 T CB -0.084 68.846 68.868 0.103 0.000 1.003 13 T HN 1.060 9.300 8.240 0.000 0.000 0.540 14 G N 2.356 111.198 108.800 0.071 0.000 2.205 14 G HA2 -0.299 3.662 3.960 0.001 0.000 0.261 14 G HA3 -0.299 3.662 3.960 0.001 0.000 0.261 14 G C 0.444 175.380 174.900 0.060 0.000 0.980 14 G CA 0.395 45.527 45.100 0.053 0.000 0.632 14 G HN 1.220 9.510 8.290 0.000 0.000 0.533 15 S N -0.150 115.602 115.700 0.086 0.000 2.686 15 S HA 0.714 5.185 4.470 0.001 0.000 0.270 15 S C 0.027 174.660 174.600 0.055 0.000 1.194 15 S CA -0.417 57.832 58.200 0.081 0.000 0.990 15 S CB 1.361 64.637 63.200 0.127 0.000 1.029 15 S HN 0.299 8.609 8.310 0.000 0.000 0.560 16 N N -0.439 118.290 118.700 0.049 0.000 2.417 16 N HA 0.649 5.390 4.740 0.001 0.000 0.300 16 N C -1.246 174.262 175.510 -0.003 0.000 1.102 16 N CA -0.571 52.498 53.050 0.032 0.000 0.886 16 N CB 1.630 40.153 38.487 0.060 0.000 1.203 16 N HN 0.513 8.893 8.380 0.000 0.000 0.496 17 V N 0.428 120.305 119.914 -0.062 0.000 2.962 17 V HA 0.607 4.727 4.120 0.001 0.000 0.313 17 V C -0.802 175.131 176.094 -0.269 0.000 1.099 17 V CA -0.370 61.851 62.300 -0.131 0.000 0.971 17 V CB 2.315 34.055 31.823 -0.138 0.000 1.028 17 V HN 0.717 8.907 8.190 0.000 0.000 0.430 18 T N 6.458 120.813 114.554 -0.331 0.000 2.792 18 T HA 0.568 4.919 4.350 0.001 0.000 0.280 18 T C -0.655 173.786 174.700 -0.432 0.000 0.990 18 T CA -0.250 61.517 62.100 -0.556 0.000 0.960 18 T CB 0.995 69.524 68.868 -0.565 0.000 0.939 18 T HN 0.494 8.734 8.240 0.000 0.000 0.439 19 L N 3.725 124.629 121.223 -0.531 0.000 2.264 19 L HA 0.555 4.896 4.340 0.001 0.000 0.287 19 L C 0.231 176.985 176.870 -0.192 0.000 1.039 19 L CA -0.541 54.064 54.840 -0.391 0.000 0.829 19 L CB 0.783 42.472 42.059 -0.618 0.000 1.211 19 L HN 0.387 8.617 8.230 0.000 0.000 0.427 20 K N 3.785 124.155 120.400 -0.050 0.000 2.545 20 K HA 0.450 4.771 4.320 0.001 0.000 0.252 20 K C 0.274 176.919 176.600 0.075 0.000 0.948 20 K CA -0.477 55.849 56.287 0.065 0.000 0.827 20 K CB 1.878 34.386 32.500 0.013 0.000 1.128 20 K HN 0.535 8.785 8.250 0.000 0.000 0.429 21 I N 2.162 122.798 120.570 0.110 0.000 2.731 21 I HA -0.023 4.148 4.170 0.001 0.000 0.260 21 I C 0.540 176.560 176.117 -0.162 0.000 1.138 21 I CA 0.150 61.410 61.300 -0.066 0.000 1.461 21 I CB -0.006 37.895 38.000 -0.164 0.000 1.128 21 I HN 0.591 8.801 8.210 0.000 0.000 0.438 27 G N 1.622 110.418 108.800 -0.006 0.000 2.749 27 G HA2 -0.205 3.756 3.960 0.001 0.000 0.242 27 G HA3 -0.205 3.756 3.960 0.001 0.000 0.242 27 G C -2.401 172.487 174.900 -0.021 0.000 1.364 27 G CA -0.066 45.026 45.100 -0.012 0.000 0.888 27 G HN 0.370 8.660 8.290 0.000 0.000 0.566 28 P HA 0.474 4.894 4.420 0.000 0.000 0.271 28 P C -0.795 176.442 177.300 -0.104 0.000 1.218 28 P CA 0.364 63.335 63.100 -0.215 0.000 0.780 28 P CB 0.465 32.041 31.700 -0.206 0.000 0.901 29 Y N -0.797 119.362 120.300 -0.236 0.000 2.581 29 Y HA 0.585 5.136 4.550 0.001 0.000 0.345 29 Y C 1.092 176.918 175.900 -0.124 0.000 1.036 29 Y CA -1.232 56.784 58.100 -0.140 0.000 1.042 29 Y CB 1.225 39.627 38.460 -0.095 0.000 1.289 29 Y HN 0.116 8.396 8.280 0.000 0.000 0.471 30 R N 0.464 121.024 120.500 0.100 0.000 2.128 30 R HA 0.288 4.628 4.340 0.001 0.000 0.211 30 R C 0.062 176.457 176.300 0.159 0.000 1.067 30 R CA 0.350 56.485 56.100 0.057 0.000 1.010 30 R CB 0.521 30.840 30.300 0.031 0.000 0.922 30 R HN 0.744 9.014 8.270 0.000 0.000 0.457 31 R N 0.461 121.114 120.500 0.256 0.000 2.604 31 R HA 0.406 4.747 4.340 0.001 0.000 0.270 31 R C -1.746 174.624 176.300 0.116 0.000 1.052 31 R CA -0.460 55.749 56.100 0.182 0.000 0.902 31 R CB 1.538 31.890 30.300 0.088 0.000 1.233 31 R HN -0.064 8.206 8.270 0.000 0.000 0.455 32 I N 2.410 123.028 120.570 0.081 0.000 2.465 32 I HA 0.368 4.539 4.170 0.001 0.000 0.291 32 I C -0.630 175.523 176.117 0.059 0.000 1.014 32 I CA -0.703 60.569 61.300 -0.046 0.000 1.093 32 I CB 2.602 40.522 38.000 -0.134 0.000 1.267 32 I HN 0.547 8.757 8.210 0.000 0.000 0.431 33 T N 3.987 118.520 114.554 -0.035 0.000 2.824 33 T HA 0.394 4.745 4.350 0.001 0.000 0.282 33 T C -1.240 173.434 174.700 -0.043 0.000 0.993 33 T CA -0.478 61.651 62.100 0.047 0.000 0.967 33 T CB 0.936 69.816 68.868 0.021 0.000 0.960 33 T HN 0.317 8.557 8.240 0.000 0.000 0.441 34 W N 2.954 124.290 121.300 0.061 0.000 2.520 34 W HA 0.700 5.361 4.660 0.001 0.000 0.323 34 W C -0.963 175.569 176.519 0.022 0.000 1.062 34 W CA -0.715 56.661 57.345 0.052 0.000 1.215 34 W CB 1.079 30.560 29.460 0.035 0.000 1.340 34 W HN 0.381 8.561 8.180 0.000 0.000 0.516 35 L N 2.437 123.860 121.223 0.333 0.000 2.354 35 L HA 0.428 4.769 4.340 0.001 0.000 0.264 35 L C -0.768 176.242 176.870 0.234 0.000 1.008 35 L CA -1.127 53.826 54.840 0.188 0.000 0.819 35 L CB 1.849 43.951 42.059 0.072 0.000 1.339 35 L HN 0.349 8.579 8.230 0.000 0.000 0.420 36 H N 1.107 120.136 119.070 -0.067 0.000 2.587 36 H HA 0.612 5.169 4.556 0.001 0.000 0.325 36 H C -0.187 175.078 175.328 -0.105 0.000 1.012 36 H CA 0.351 56.203 56.048 -0.327 0.000 1.213 36 H CB 0.947 30.458 29.762 -0.418 0.000 1.431 36 H HN 0.869 9.149 8.280 0.000 0.000 0.492 41 K N 4.256 124.508 120.400 -0.246 0.000 2.382 41 K HA 0.281 4.602 4.320 0.001 0.000 0.275 41 K C 0.386 176.878 176.600 -0.181 0.000 1.009 41 K CA 0.213 56.247 56.287 -0.421 0.000 0.970 41 K CB 0.802 32.584 32.500 -1.196 0.000 0.934 41 K HN 0.644 8.894 8.250 0.000 0.000 0.479 42 I N 1.758 122.344 120.570 0.027 0.000 2.900 42 I HA 0.019 4.189 4.170 0.001 0.000 0.251 42 I C 0.059 176.421 176.117 0.407 0.000 1.102 42 I CA 0.145 61.550 61.300 0.176 0.000 1.457 42 I CB 0.257 38.245 38.000 -0.021 0.000 1.285 42 I HN 0.452 8.662 8.210 0.000 0.000 0.459 43 L N -1.879 119.592 121.223 0.413 0.000 2.540 43 L HA 0.640 4.981 4.340 0.001 0.000 0.256 43 L C -0.893 176.287 176.870 0.517 0.000 1.001 43 L CA -0.632 54.513 54.840 0.508 0.000 0.843 43 L CB 1.637 43.883 42.059 0.312 0.000 1.436 43 L HN -0.014 8.216 8.230 0.000 0.000 0.410 44 E N 0.721 121.225 120.200 0.506 0.000 2.292 44 E HA 0.478 4.828 4.350 0.001 0.000 0.272 44 E C -2.263 174.571 176.600 0.390 0.000 0.881 44 E CA -0.676 55.976 56.400 0.420 0.000 0.754 44 E CB 2.397 32.375 29.700 0.463 0.000 1.201 44 E HN 0.719 9.079 8.360 0.000 0.000 0.425 45 Y N 4.264 124.693 120.300 0.215 0.000 2.346 45 Y HA 0.403 4.953 4.550 0.001 0.000 0.332 45 Y C -1.327 174.714 175.900 0.236 0.000 0.985 45 Y CA -1.234 56.991 58.100 0.209 0.000 1.112 45 Y CB 1.203 39.808 38.460 0.242 0.000 1.170 45 Y HN 0.439 8.719 8.280 0.000 0.000 0.447 46 N N 5.766 124.347 118.700 -0.199 0.000 2.419 46 N HA 0.046 4.787 4.740 0.001 0.000 0.264 46 N C -1.128 173.964 175.510 -0.696 0.000 1.031 46 N CA -0.391 52.490 53.050 -0.280 0.000 0.951 46 N CB 1.037 39.476 38.487 -0.080 0.000 1.101 46 N HN 0.694 9.074 8.380 0.000 0.000 0.488 47 Y N 3.025 122.929 120.300 -0.660 0.000 2.717 47 Y HA -0.144 4.407 4.550 0.002 0.000 0.330 47 Y C 0.691 176.400 175.900 -0.319 0.000 1.217 47 Y CA 0.564 58.248 58.100 -0.693 0.000 1.506 47 Y CB 0.140 38.235 38.460 -0.609 0.000 1.268 47 Y HN 0.574 8.854 8.280 0.000 0.000 0.561 48 N N 2.286 120.493 118.700 -0.821 0.000 2.708 48 N HA -0.261 4.479 4.740 0.001 0.000 0.249 48 N C -0.467 174.951 175.510 -0.153 0.000 1.097 48 N CA 1.295 54.116 53.050 -0.382 0.000 0.710 48 N CB -1.136 37.164 38.487 -0.312 0.000 1.032 48 N HN 0.576 8.956 8.380 0.000 0.000 0.551 49 S N -2.366 113.267 115.700 -0.112 0.000 3.576 49 S HA 0.579 5.050 4.470 0.001 0.000 0.321 49 S C -0.701 173.936 174.600 0.061 0.000 1.174 49 S CA 0.084 58.263 58.200 -0.035 0.000 1.102 49 S CB 0.278 63.443 63.200 -0.059 0.000 1.467 49 S HN 0.280 8.590 8.310 0.000 0.000 0.701 50 T N 1.012 115.600 114.554 0.058 0.000 2.919 50 T HA 0.510 4.861 4.350 0.001 0.000 0.302 50 T C -0.418 174.412 174.700 0.217 0.000 1.031 50 T CA -0.299 61.863 62.100 0.103 0.000 1.127 50 T CB 0.585 69.487 68.868 0.057 0.000 0.952 50 T HN 0.594 8.834 8.240 0.000 0.000 0.540 51 K N 1.563 122.093 120.400 0.216 0.000 2.323 51 K HA 0.511 4.832 4.320 0.001 0.000 0.259 51 K C -1.102 175.559 176.600 0.102 0.000 0.947 51 K CA -0.528 55.913 56.287 0.257 0.000 0.819 51 K CB 1.444 34.043 32.500 0.165 0.000 1.109 51 K HN 0.755 9.005 8.250 0.000 0.000 0.429 52 T N 4.563 119.163 114.554 0.077 0.000 2.848 52 T HA 0.476 4.827 4.350 0.001 0.000 0.285 52 T C -0.492 174.134 174.700 -0.123 0.000 0.995 52 T CA -0.582 61.456 62.100 -0.103 0.000 0.970 52 T CB 0.687 69.395 68.868 -0.268 0.000 0.976 52 T HN 0.436 8.676 8.240 0.000 0.000 0.441 53 I N 3.066 123.550 120.570 -0.143 0.000 2.377 53 I HA 0.462 4.633 4.170 0.001 0.000 0.293 53 I C -0.532 175.492 176.117 -0.155 0.000 0.987 53 I CA -0.729 60.557 61.300 -0.024 0.000 1.185 53 I CB 1.000 39.033 38.000 0.054 0.000 1.341 53 I HN 0.505 8.715 8.210 0.000 0.000 0.455 54 F N 2.772 122.786 119.950 0.107 0.000 2.378 54 F HA 0.285 4.812 4.527 0.001 0.000 0.325 54 F C 0.849 176.712 175.800 0.104 0.000 1.097 54 F CA -0.628 57.432 58.000 0.100 0.000 1.079 54 F CB 0.669 39.733 39.000 0.106 0.000 1.240 54 F HN 0.390 8.690 8.300 0.000 0.000 0.519 55 E N 1.755 122.103 120.200 0.247 0.000 2.292 55 E HA 0.315 4.665 4.350 0.001 0.000 0.265 55 E C -0.690 176.033 176.600 0.205 0.000 1.093 55 E CA 0.144 56.650 56.400 0.177 0.000 0.922 55 E CB 0.068 29.846 29.700 0.129 0.000 1.001 55 E HN 0.634 8.994 8.360 0.000 0.000 0.444 56 S N 2.731 118.545 115.700 0.191 0.000 2.636 56 S HA 0.259 4.729 4.470 0.001 0.000 0.266 56 S C 0.066 174.738 174.600 0.121 0.000 1.147 56 S CA -0.734 57.589 58.200 0.204 0.000 0.815 56 S CB 0.524 63.938 63.200 0.357 0.000 1.119 56 S HN 0.277 8.587 8.310 0.000 0.000 0.470 57 E N 0.402 120.613 120.200 0.019 0.000 2.401 57 E HA 0.153 4.503 4.350 0.001 0.000 0.199 57 E C 0.493 176.893 176.600 -0.333 0.000 1.023 57 E CA 1.183 57.461 56.400 -0.204 0.000 0.859 57 E CB -0.529 28.946 29.700 -0.375 0.000 0.780 57 E HN 0.622 8.982 8.360 0.000 0.000 0.523 58 F N 0.638 120.615 119.950 0.045 0.000 2.746 58 F HA 0.168 4.696 4.527 0.001 0.000 0.297 58 F C 1.034 176.867 175.800 0.055 0.000 1.113 58 F CA -0.365 57.660 58.000 0.041 0.000 1.367 58 F CB 0.098 39.132 39.000 0.057 0.000 1.111 58 F HN -0.217 8.083 8.300 0.000 0.000 0.590 59 K N 0.815 121.344 120.400 0.214 0.000 2.511 59 K HA 0.208 4.529 4.320 0.001 0.000 0.280 59 K C 1.290 177.953 176.600 0.105 0.000 1.008 59 K CA 1.119 57.499 56.287 0.156 0.000 1.050 59 K CB 0.019 32.593 32.500 0.124 0.000 0.889 59 K HN 0.420 8.670 8.250 0.000 0.000 0.484 60 G N 4.018 112.878 108.800 0.101 0.000 2.205 60 G HA2 -0.296 3.665 3.960 0.001 0.000 0.261 60 G HA3 -0.296 3.665 3.960 0.001 0.000 0.261 60 G C 0.632 175.583 174.900 0.085 0.000 0.980 60 G CA 0.449 45.595 45.100 0.076 0.000 0.632 60 G HN 0.730 9.020 8.290 0.000 0.000 0.533 61 R N -0.454 120.115 120.500 0.115 0.000 2.535 61 R HA 0.442 4.782 4.340 0.001 0.000 0.323 61 R C 0.346 176.730 176.300 0.140 0.000 0.979 61 R CA 0.712 56.882 56.100 0.117 0.000 1.120 61 R CB 1.379 31.740 30.300 0.103 0.000 1.306 61 R HN 0.752 9.022 8.270 0.000 0.000 0.540 62 V N -1.742 118.262 119.914 0.150 0.000 2.876 62 V HA 0.726 4.847 4.120 0.001 0.000 0.312 62 V C -1.089 175.101 176.094 0.160 0.000 1.085 62 V CA -1.237 61.120 62.300 0.095 0.000 0.945 62 V CB 1.566 33.421 31.823 0.053 0.000 1.017 62 V HN 0.230 8.420 8.190 0.000 0.000 0.428 63 Y N 2.438 122.740 120.300 0.003 0.000 2.625 63 Y HA 0.874 5.424 4.550 0.001 0.000 0.338 63 Y C -1.664 174.237 175.900 0.000 0.000 1.123 63 Y CA -1.678 56.414 58.100 -0.014 0.000 1.046 63 Y CB 1.849 40.277 38.460 -0.054 0.000 1.299 63 Y HN 0.829 9.109 8.280 0.000 0.000 0.464 64 L N 2.402 123.714 121.223 0.147 0.000 2.296 64 L HA 0.497 4.837 4.340 0.001 0.000 0.286 64 L C -0.634 176.360 176.870 0.207 0.000 1.023 64 L CA -0.579 54.327 54.840 0.109 0.000 0.812 64 L CB 1.572 43.719 42.059 0.147 0.000 1.223 64 L HN 0.787 9.017 8.230 0.000 0.000 0.421 65 E N 3.910 124.231 120.200 0.202 0.000 2.166 65 E HA 0.047 4.398 4.350 0.001 0.000 0.279 65 E C 0.214 176.935 176.600 0.202 0.000 1.095 65 E CA 0.102 56.630 56.400 0.213 0.000 0.888 65 E CB 0.719 30.555 29.700 0.225 0.000 1.041 65 E HN 0.670 9.030 8.360 0.000 0.000 0.414 66 E N 2.259 122.567 120.200 0.181 0.000 2.204 66 E HA -0.142 4.209 4.350 0.001 0.000 0.194 66 E C 1.013 177.864 176.600 0.417 0.000 0.989 66 E CA 0.445 57.028 56.400 0.305 0.000 0.824 66 E CB 0.186 30.002 29.700 0.194 0.000 0.756 66 E HN 0.355 8.715 8.360 0.000 0.000 0.477 67 N N 1.163 120.030 118.700 0.278 0.000 2.409 67 N HA -0.090 4.651 4.740 0.001 0.000 0.179 67 N C 0.885 176.524 175.510 0.216 0.000 1.032 67 N CA 1.076 54.278 53.050 0.253 0.000 0.898 67 N CB 0.115 38.703 38.487 0.169 0.000 0.971 67 N HN 0.332 8.712 8.380 0.000 0.000 0.441 68 N N -2.750 116.060 118.700 0.183 0.000 2.036 68 N HA 0.165 4.906 4.740 0.001 0.000 0.228 68 N C 0.886 176.445 175.510 0.081 0.000 1.368 68 N CA 0.553 53.668 53.050 0.109 0.000 0.846 68 N CB 0.368 38.922 38.487 0.111 0.000 1.145 68 N HN -0.009 8.371 8.380 0.000 0.000 0.502 69 G N -0.409 108.464 108.800 0.122 0.000 2.176 69 G HA2 -0.171 3.789 3.960 0.001 0.000 0.253 69 G HA3 -0.171 3.789 3.960 0.001 0.000 0.253 69 G C 0.376 175.485 174.900 0.348 0.000 0.979 69 G CA 0.127 45.321 45.100 0.156 0.000 0.641 69 G HN 0.867 9.157 8.290 0.000 0.000 0.530 70 A N -0.163 122.791 122.820 0.224 0.000 2.498 70 A HA 0.607 4.927 4.320 0.001 0.000 0.239 70 A C 0.251 177.768 177.584 -0.113 0.000 1.068 70 A CA 0.600 52.694 52.037 0.094 0.000 0.766 70 A CB 0.654 19.657 19.000 0.004 0.000 1.003 70 A HN 1.539 9.689 8.150 0.000 0.000 0.497 71 L N 3.680 124.563 121.223 -0.566 0.000 2.282 71 L HA 0.391 4.732 4.340 0.001 0.000 0.288 71 L C -0.271 176.121 176.870 -0.797 0.000 1.033 71 L CA 0.079 54.379 54.840 -0.899 0.000 0.807 71 L CB 0.711 41.656 42.059 -1.858 0.000 1.209 71 L HN 0.722 8.952 8.230 0.000 0.000 0.423 72 H N 6.398 125.038 119.070 -0.718 0.000 2.467 72 H HA 0.474 5.031 4.556 0.001 0.000 0.326 72 H C -0.843 174.225 175.328 -0.433 0.000 1.094 72 H CA -0.446 55.221 56.048 -0.635 0.000 1.253 72 H CB 1.799 30.958 29.762 -1.005 0.000 1.439 72 H HN 0.524 8.804 8.280 0.000 0.000 0.479 73 I N 2.802 123.249 120.570 -0.205 0.000 2.439 73 I HA 0.077 4.248 4.170 0.001 0.000 0.285 73 I C 0.221 176.337 176.117 -0.002 0.000 1.021 73 I CA -0.527 60.731 61.300 -0.069 0.000 1.091 73 I CB 1.636 39.597 38.000 -0.065 0.000 1.242 73 I HN 0.484 8.694 8.210 0.000 0.000 0.439 74 S N 4.270 120.001 115.700 0.052 0.000 2.617 74 S HA 0.428 4.898 4.470 0.001 0.000 0.283 74 S C 0.342 174.968 174.600 0.043 0.000 1.189 74 S CA -0.575 57.660 58.200 0.058 0.000 1.036 74 S CB 1.384 64.634 63.200 0.084 0.000 1.014 74 S HN 0.743 9.053 8.310 0.000 0.000 0.522 75 N N 0.642 119.364 118.700 0.037 0.000 2.671 75 N HA -0.153 4.588 4.740 0.001 0.000 0.261 75 N C -0.614 174.906 175.510 0.016 0.000 1.053 75 N CA 0.439 53.505 53.050 0.027 0.000 0.732 75 N CB -1.565 36.934 38.487 0.020 0.000 0.887 75 N HN 0.637 9.017 8.380 0.000 0.000 0.546 76 V N 2.944 122.872 119.914 0.023 0.000 2.617 76 V HA -0.002 4.119 4.120 0.001 0.000 0.304 76 V C 1.331 177.429 176.094 0.005 0.000 1.040 76 V CA 0.474 62.783 62.300 0.015 0.000 1.149 76 V CB 0.311 32.148 31.823 0.023 0.000 0.914 76 V HN 0.295 8.485 8.190 0.000 0.000 0.487 77 R N 4.443 124.929 120.500 -0.024 0.000 2.668 77 R HA 0.432 4.773 4.340 0.001 0.000 0.279 77 R C 0.855 177.135 176.300 -0.032 0.000 0.976 77 R CA -0.983 55.096 56.100 -0.036 0.000 0.978 77 R CB 1.332 31.584 30.300 -0.080 0.000 1.133 77 R HN 0.493 8.763 8.270 0.000 0.000 0.484 78 K N 1.413 121.797 120.400 -0.027 0.000 2.113 78 K HA -0.211 4.110 4.320 0.001 0.000 0.208 78 K C 1.079 177.661 176.600 -0.030 0.000 1.047 78 K CA 1.844 58.110 56.287 -0.035 0.000 0.928 78 K CB 0.145 32.628 32.500 -0.027 0.000 0.716 78 K HN 0.494 8.744 8.250 0.000 0.000 0.446 79 E N 0.638 120.817 120.200 -0.035 0.000 2.418 79 E HA -0.106 4.245 4.350 0.001 0.000 0.197 79 E C 1.023 177.614 176.600 -0.014 0.000 1.026 79 E CA 0.639 57.025 56.400 -0.022 0.000 0.862 79 E CB 0.012 29.678 29.700 -0.056 0.000 0.799 79 E HN 0.199 8.559 8.360 0.000 0.000 0.518 80 D N 0.983 121.360 120.400 -0.038 0.000 2.348 80 D HA -0.076 4.565 4.640 0.001 0.000 0.216 80 D C 0.230 176.641 176.300 0.184 0.000 0.970 80 D CA 0.424 54.434 54.000 0.017 0.000 0.889 80 D CB -0.166 40.685 40.800 0.084 0.000 0.912 80 D HN 0.335 8.705 8.370 0.000 0.000 0.524 81 K N 0.331 120.814 120.400 0.139 0.000 2.440 81 K HA 0.303 4.624 4.320 0.001 0.000 0.270 81 K C 0.718 177.487 176.600 0.281 0.000 0.980 81 K CA 0.175 56.555 56.287 0.155 0.000 0.953 81 K CB 0.714 33.227 32.500 0.022 0.000 0.925 81 K HN 0.031 8.281 8.250 0.000 0.000 0.497 82 G N 0.608 109.540 108.800 0.219 0.000 2.293 82 G HA2 -0.033 3.927 3.960 0.001 0.000 0.282 82 G HA3 -0.033 3.927 3.960 0.001 0.000 0.282 82 G C -1.280 173.673 174.900 0.088 0.000 1.299 82 G CA -0.657 44.504 45.100 0.101 0.000 1.018 82 G HN 0.646 8.936 8.290 0.000 0.000 0.478 83 T N 0.948 115.458 114.554 -0.073 0.000 2.806 83 T HA 0.620 4.970 4.350 0.001 0.000 0.290 83 T C -0.813 173.739 174.700 -0.246 0.000 0.966 83 T CA 0.285 62.303 62.100 -0.136 0.000 1.060 83 T CB 0.783 69.501 68.868 -0.249 0.000 0.927 83 T HN 0.406 8.646 8.240 0.000 0.000 0.485 84 Y N 1.332 121.535 120.300 -0.162 0.000 2.420 84 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 84 Y C -0.478 175.272 175.900 -0.249 0.000 1.094 84 Y CA -1.009 57.095 58.100 0.006 0.000 1.126 84 Y CB 1.375 39.970 38.460 0.224 0.000 1.217 84 Y HN 0.573 8.853 8.280 0.000 0.000 0.462 85 Y N 2.764 123.192 120.300 0.213 0.000 2.376 85 Y HA 0.468 5.019 4.550 0.001 0.000 0.340 85 Y C -0.231 175.517 175.900 -0.254 0.000 0.965 85 Y CA -0.979 57.105 58.100 -0.025 0.000 1.078 85 Y CB 1.828 40.252 38.460 -0.059 0.000 1.193 85 Y HN 0.405 8.685 8.280 0.000 0.000 0.452 86 M N 4.969 124.317 119.600 -0.420 0.000 2.125 86 M HA 0.543 5.024 4.480 0.001 0.000 0.321 86 M C -1.493 174.551 176.300 -0.426 0.000 0.983 86 M CA -0.490 54.262 55.300 -0.913 0.000 0.934 86 M CB 0.839 32.606 32.600 -1.387 0.000 1.542 86 M HN 0.739 9.029 8.290 0.000 0.000 0.424 87 R N 3.562 123.866 120.500 -0.326 0.000 2.295 87 R HA 0.645 4.985 4.340 0.001 0.000 0.324 87 R C -1.308 174.895 176.300 -0.162 0.000 0.968 87 R CA -0.698 55.299 56.100 -0.171 0.000 0.837 87 R CB 2.072 32.309 30.300 -0.105 0.000 1.133 87 R HN 0.500 8.770 8.270 0.000 0.000 0.450 88 V N 4.897 124.743 119.914 -0.114 0.000 2.409 88 V HA 0.257 4.377 4.120 0.001 0.000 0.291 88 V C -0.627 175.450 176.094 -0.028 0.000 1.020 88 V CA -0.886 61.358 62.300 -0.092 0.000 0.848 88 V CB 1.599 33.365 31.823 -0.096 0.000 0.990 88 V HN 0.504 8.694 8.190 0.000 0.000 0.430 89 L N 7.110 128.337 121.223 0.007 0.000 2.255 89 L HA 0.558 4.899 4.340 0.001 0.000 0.289 89 L C 0.510 177.411 176.870 0.052 0.000 1.046 89 L CA 0.658 55.514 54.840 0.026 0.000 0.816 89 L CB 0.484 42.563 42.059 0.033 0.000 1.197 89 L HN 0.621 8.851 8.230 0.000 0.000 0.427 90 R N 2.493 123.012 120.500 0.031 0.000 2.188 90 R HA 0.338 4.679 4.340 0.001 0.000 0.118 90 R C 1.027 177.334 176.300 0.011 0.000 1.695 90 R CA -0.020 56.096 56.100 0.026 0.000 1.482 90 R CB -0.036 30.276 30.300 0.021 0.000 1.232 90 R HN 0.607 8.877 8.270 0.000 0.000 0.459 91 E N 0.642 120.844 120.200 0.004 0.000 2.152 91 E HA -0.055 4.295 4.350 0.001 0.000 0.192 91 E C 0.238 176.839 176.600 0.001 0.000 0.983 91 E CA 1.263 57.664 56.400 0.001 0.000 0.818 91 E CB 0.209 29.908 29.700 -0.002 0.000 0.758 91 E HN 0.436 8.796 8.360 0.000 0.000 0.467 92 T N -1.983 112.572 114.554 0.002 0.000 2.887 92 T HA 0.399 4.750 4.350 0.001 0.000 0.292 92 T C -0.756 173.943 174.700 -0.001 0.000 1.087 92 T CA -1.048 61.052 62.100 -0.001 0.000 1.009 92 T CB 2.324 71.191 68.868 -0.003 0.000 1.203 92 T HN -0.088 8.152 8.240 0.000 0.000 0.518 93 E N 0.976 121.172 120.200 -0.006 0.000 2.134 93 E HA 0.355 4.706 4.350 0.001 0.000 0.278 93 E C -0.841 175.748 176.600 -0.018 0.000 0.959 93 E CA -0.677 55.715 56.400 -0.013 0.000 0.783 93 E CB 0.794 30.484 29.700 -0.017 0.000 1.095 93 E HN 0.553 8.913 8.360 0.000 0.000 0.399 94 N N 3.223 121.911 118.700 -0.021 0.000 2.472 94 N HA 0.166 4.907 4.740 0.001 0.000 0.289 94 N C -1.464 174.023 175.510 -0.038 0.000 1.156 94 N CA -0.407 52.629 53.050 -0.022 0.000 0.940 94 N CB 1.478 39.958 38.487 -0.011 0.000 1.200 94 N HN 0.560 8.940 8.380 0.000 0.000 0.511 95 E N 2.329 122.510 120.200 -0.032 0.000 2.224 95 E HA 0.396 4.747 4.350 0.001 0.000 0.265 95 E C -1.277 175.302 176.600 -0.036 0.000 0.878 95 E CA -0.516 55.865 56.400 -0.031 0.000 0.759 95 E CB 0.846 30.550 29.700 0.006 0.000 1.164 95 E HN 0.486 8.846 8.360 0.000 0.000 0.414 96 L N 3.256 124.428 121.223 -0.085 0.000 2.333 96 L HA 0.616 4.957 4.340 0.001 0.000 0.269 96 L C -0.187 176.606 176.870 -0.128 0.000 1.010 96 L CA -0.992 53.779 54.840 -0.115 0.000 0.818 96 L CB 1.865 43.817 42.059 -0.179 0.000 1.306 96 L HN 0.430 8.660 8.230 0.000 0.000 0.430 97 K N 2.272 122.593 120.400 -0.132 0.000 2.385 97 K HA 0.774 5.095 4.320 0.001 0.000 0.248 97 K C -1.371 175.160 176.600 -0.115 0.000 0.955 97 K CA -0.741 55.426 56.287 -0.199 0.000 0.816 97 K CB 3.255 35.616 32.500 -0.232 0.000 1.250 97 K HN 0.465 8.715 8.250 0.000 0.000 0.434 98 I N 0.691 121.212 120.570 -0.082 0.000 2.787 98 I HA 0.228 4.399 4.170 0.001 0.000 0.294 98 I C -1.323 174.818 176.117 0.041 0.000 1.365 98 I CA -0.281 61.018 61.300 -0.002 0.000 1.029 98 I CB 2.377 40.409 38.000 0.055 0.000 1.313 98 I HN 0.808 9.018 8.210 0.000 0.000 0.431 99 T N 4.592 119.164 114.554 0.030 0.000 2.895 99 T HA 0.712 5.063 4.350 0.001 0.000 0.283 99 T C -0.959 173.789 174.700 0.080 0.000 1.014 99 T CA -0.697 61.446 62.100 0.072 0.000 1.037 99 T CB 1.914 70.795 68.868 0.023 0.000 1.006 99 T HN 0.456 8.696 8.240 0.000 0.000 0.468 100 L N 1.113 122.422 121.223 0.144 0.000 2.362 100 L HA 0.654 4.995 4.340 0.001 0.000 0.275 100 L C -0.487 176.405 176.870 0.037 0.000 0.998 100 L CA -0.537 54.351 54.840 0.081 0.000 0.820 100 L CB 1.768 43.906 42.059 0.132 0.000 1.270 100 L HN 0.931 9.161 8.230 0.000 0.000 0.415 101 E N 3.157 123.330 120.200 -0.044 0.000 2.199 101 E HA 0.641 4.992 4.350 0.001 0.000 0.269 101 E C -1.680 174.722 176.600 -0.331 0.000 0.899 101 E CA -0.767 55.511 56.400 -0.203 0.000 0.772 101 E CB 1.998 31.563 29.700 -0.224 0.000 1.155 101 E HN 0.506 8.866 8.360 0.000 0.000 0.408 102 V N 4.678 124.305 119.914 -0.478 0.000 2.495 102 V HA 0.457 4.577 4.120 0.001 0.000 0.298 102 V C -0.945 174.785 176.094 -0.607 0.000 1.031 102 V CA -0.641 61.437 62.300 -0.371 0.000 0.871 102 V CB 1.064 32.797 31.823 -0.149 0.000 0.988 102 V HN 0.539 8.729 8.190 0.000 0.000 0.432 103 F N 1.856 121.762 119.950 -0.072 0.000 2.507 103 F HA 0.490 5.017 4.527 0.001 0.000 0.325 103 F C 0.572 176.460 175.800 0.148 0.000 1.116 103 F CA -0.693 57.303 58.000 -0.007 0.000 0.930 103 F CB 1.379 40.304 39.000 -0.126 0.000 1.146 103 F HN 0.422 8.722 8.300 0.000 0.000 0.447 104 D N 0.000 120.565 120.400 0.276 0.000 6.856 104 D HA 0.000 4.641 4.640 0.001 0.000 0.175 104 D CA 0.000 54.130 54.000 0.217 0.000 0.868 104 D CB 0.000 40.874 40.800 0.123 0.000 0.688 104 D HN 0.000 8.370 8.370 0.000 0.000 0.683