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 3ld7_1_C DATA FIRST_RESID 40 DATA SEQUENCE DEVVAIISQN GKVIREIPLT GHKGNEQFTI KGKGAQYNLX EVDGERIRIK DATA SEQUENCE EDNSPDQVGV KXGWKSKAGD TIVCLPHKVF VEIKSTQ 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 40 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 40 D C 0.000 176.305 176.300 0.009 0.000 2.045 40 D CA 0.000 54.005 54.000 0.007 0.000 0.868 40 D CB 0.000 40.805 40.800 0.008 0.000 0.688 41 E N 0.744 120.950 120.200 0.010 0.000 2.199 41 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 41 E C -0.527 176.080 176.600 0.012 0.000 0.882 41 E CA -1.030 55.377 56.400 0.012 0.000 0.759 41 E CB 2.395 32.101 29.700 0.011 0.000 1.148 41 E HN 0.306 8.666 8.360 -0.000 0.000 0.412 42 V N -0.064 119.858 119.914 0.014 0.000 3.040 42 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 42 V C -0.868 175.232 176.094 0.010 0.000 1.115 42 V CA -0.860 61.447 62.300 0.011 0.000 0.998 42 V CB 1.920 33.749 31.823 0.011 0.000 1.042 42 V HN 0.423 8.613 8.190 -0.000 0.000 0.433 43 V N 1.983 121.900 119.914 0.005 0.000 2.656 43 V HA 0.910 5.030 4.120 -0.000 0.000 0.307 43 V C 0.265 176.354 176.094 -0.007 0.000 1.051 43 V CA 0.123 62.423 62.300 -0.000 0.000 0.893 43 V CB 1.690 33.513 31.823 0.000 0.000 0.999 43 V HN 1.751 9.941 8.190 -0.000 0.000 0.426 44 A N 7.085 129.899 122.820 -0.010 0.000 2.274 44 A HA 0.804 5.124 4.320 -0.000 0.000 0.309 44 A C -0.749 176.824 177.584 -0.018 0.000 1.226 44 A CA -0.344 51.682 52.037 -0.020 0.000 0.853 44 A CB 0.277 19.274 19.000 -0.005 0.000 1.146 44 A HN 0.762 8.912 8.150 -0.000 0.000 0.518 45 I N 3.254 123.803 120.570 -0.034 0.000 2.330 45 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 45 I C -0.608 175.499 176.117 -0.018 0.000 1.001 45 I CA 0.094 61.387 61.300 -0.011 0.000 1.193 45 I CB 1.369 39.376 38.000 0.011 0.000 1.345 45 I HN 0.450 8.660 8.210 -0.000 0.000 0.461 46 I N 6.150 126.739 120.570 0.033 0.000 2.362 46 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 46 I C 0.076 176.254 176.117 0.102 0.000 0.994 46 I CA 0.094 61.437 61.300 0.070 0.000 1.158 46 I CB 1.488 39.590 38.000 0.170 0.000 1.315 46 I HN 0.637 8.847 8.210 -0.000 0.000 0.451 47 S N 4.988 120.764 115.700 0.128 0.000 2.634 47 S HA 0.720 5.189 4.470 -0.000 0.000 0.296 47 S C -0.921 173.763 174.600 0.140 0.000 1.104 47 S CA -0.825 57.458 58.200 0.138 0.000 0.920 47 S CB 2.126 65.426 63.200 0.166 0.000 1.111 47 S HN 0.622 8.932 8.310 -0.000 0.000 0.493 48 Q N 0.962 120.827 119.800 0.109 0.000 2.290 48 Q HA 0.346 4.685 4.340 -0.000 0.000 0.269 48 Q C -0.773 175.268 176.000 0.068 0.000 1.016 48 Q CA -0.318 55.540 55.803 0.092 0.000 0.754 48 Q CB 0.825 29.613 28.738 0.082 0.000 1.247 48 Q HN 0.907 9.177 8.270 -0.000 0.000 0.451 49 N N 2.949 121.685 118.700 0.060 0.000 2.721 49 N HA -0.251 4.488 4.740 -0.000 0.000 0.249 49 N C 0.505 176.033 175.510 0.029 0.000 1.072 49 N CA 2.136 55.207 53.050 0.034 0.000 0.710 49 N CB -1.196 37.307 38.487 0.026 0.000 0.993 49 N HN 1.124 9.504 8.380 -0.000 0.000 0.547 50 G N -1.608 107.219 108.800 0.045 0.000 2.212 50 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.266 50 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.266 50 G C 0.061 174.993 174.900 0.053 0.000 0.978 50 G CA 0.804 45.930 45.100 0.044 0.000 0.632 50 G HN 0.624 8.914 8.290 -0.000 0.000 0.537 51 K N 0.803 121.233 120.400 0.051 0.000 2.258 51 K HA 0.519 4.839 4.320 -0.000 0.000 0.284 51 K C 0.463 177.097 176.600 0.056 0.000 1.051 51 K CA -0.625 55.689 56.287 0.045 0.000 0.923 51 K CB 2.165 34.686 32.500 0.035 0.000 1.046 51 K HN 0.056 8.306 8.250 -0.000 0.000 0.474 52 V N 5.604 125.547 119.914 0.049 0.000 2.521 52 V HA 0.002 4.121 4.120 -0.000 0.000 0.286 52 V C 1.376 177.491 176.094 0.035 0.000 1.034 52 V CA 0.335 62.664 62.300 0.048 0.000 1.045 52 V CB 0.413 32.258 31.823 0.036 0.000 0.974 52 V HN 0.742 8.932 8.190 -0.000 0.000 0.480 53 I N 3.454 124.050 120.570 0.044 0.000 2.729 53 I HA 0.191 4.360 4.170 -0.000 0.000 0.256 53 I C 0.938 177.029 176.117 -0.044 0.000 1.115 53 I CA 0.629 61.946 61.300 0.027 0.000 1.446 53 I CB 0.132 38.191 38.000 0.098 0.000 1.176 53 I HN 0.498 8.708 8.210 -0.000 0.000 0.446 54 R N 1.349 121.822 120.500 -0.045 0.000 2.698 54 R HA 0.463 4.803 4.340 -0.000 0.000 0.275 54 R C -1.183 175.086 176.300 -0.051 0.000 1.001 54 R CA -0.494 55.536 56.100 -0.117 0.000 0.896 54 R CB 2.052 32.181 30.300 -0.286 0.000 1.218 54 R HN 0.064 8.334 8.270 -0.000 0.000 0.462 55 E N 2.910 123.076 120.200 -0.055 0.000 2.155 55 E HA 0.443 4.793 4.350 -0.000 0.000 0.264 55 E C -0.376 176.197 176.600 -0.046 0.000 0.886 55 E CA -0.422 55.958 56.400 -0.032 0.000 0.752 55 E CB 2.042 31.732 29.700 -0.017 0.000 1.133 55 E HN 0.355 8.715 8.360 -0.000 0.000 0.414 56 I N 4.466 125.012 120.570 -0.039 0.000 2.390 56 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 56 I C -2.410 173.688 176.117 -0.032 0.000 1.016 56 I CA -2.489 58.779 61.300 -0.053 0.000 1.151 56 I CB 1.424 39.384 38.000 -0.066 0.000 1.293 56 I HN 0.131 8.341 8.210 -0.000 0.000 0.458 57 P HA 0.129 4.549 4.420 -0.000 0.000 0.266 57 P C 0.519 177.828 177.300 0.015 0.000 1.215 57 P CA 0.122 63.224 63.100 0.003 0.000 0.763 57 P CB 0.755 32.463 31.700 0.013 0.000 0.806 58 L N 1.384 122.621 121.223 0.024 0.000 2.354 58 L HA 0.052 4.391 4.340 -0.000 0.000 0.212 58 L C 0.791 177.712 176.870 0.085 0.000 1.091 58 L CA 0.801 55.671 54.840 0.050 0.000 0.828 58 L CB -0.352 41.730 42.059 0.039 0.000 0.973 58 L HN 0.276 8.506 8.230 -0.000 0.000 0.461 59 T N 0.729 115.316 114.554 0.055 0.000 2.752 59 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 59 T C 1.033 175.764 174.700 0.052 0.000 0.923 59 T CA 0.699 62.826 62.100 0.046 0.000 1.112 59 T CB 0.950 69.834 68.868 0.028 0.000 0.884 59 T HN 0.531 8.771 8.240 -0.000 0.000 0.525 60 G N 2.613 111.441 108.800 0.047 0.000 2.194 60 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.236 60 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.236 60 G C 0.041 174.968 174.900 0.046 0.000 0.987 60 G CA 0.044 45.164 45.100 0.034 0.000 0.635 60 G HN 0.966 9.256 8.290 -0.000 0.000 0.520 61 H N 1.523 120.596 119.070 0.004 0.000 2.803 61 H HA 0.640 5.195 4.556 -0.000 0.000 0.330 61 H C 0.309 175.639 175.328 0.003 0.000 1.057 61 H CA 0.590 56.643 56.048 0.009 0.000 1.458 61 H CB 0.442 30.217 29.762 0.022 0.000 1.470 61 H HN 0.325 8.605 8.280 -0.000 0.000 0.560 62 K N 3.630 123.623 120.400 -0.679 0.000 2.426 62 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 62 K C -0.412 175.872 176.600 -0.527 0.000 0.941 62 K CA -0.441 55.579 56.287 -0.445 0.000 0.808 62 K CB 2.361 34.736 32.500 -0.209 0.000 1.265 62 K HN 1.012 9.262 8.250 -0.000 0.000 0.432 63 G N 1.606 110.257 108.800 -0.248 0.000 2.549 63 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.404 63 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.404 63 G C -1.446 173.485 174.900 0.051 0.000 1.292 63 G CA -0.786 44.252 45.100 -0.104 0.000 0.935 63 G HN 0.653 8.943 8.290 -0.000 0.000 0.512 64 N N -0.064 118.707 118.700 0.117 0.000 2.314 64 N HA 0.558 5.297 4.740 -0.000 0.000 0.294 64 N C -0.909 174.724 175.510 0.205 0.000 1.029 64 N CA -0.483 52.679 53.050 0.187 0.000 0.845 64 N CB 1.865 40.430 38.487 0.130 0.000 1.321 64 N HN 0.718 9.098 8.380 -0.000 0.000 0.481 65 E N 2.392 122.734 120.200 0.235 0.000 2.272 65 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 65 E C -1.527 175.196 176.600 0.206 0.000 0.877 65 E CA -0.476 56.048 56.400 0.208 0.000 0.755 65 E CB 1.345 31.168 29.700 0.205 0.000 1.192 65 E HN 0.579 8.939 8.360 -0.000 0.000 0.422 66 Q N 2.870 122.783 119.800 0.190 0.000 2.356 66 Q HA 0.498 4.838 4.340 -0.000 0.000 0.270 66 Q C -1.260 174.875 176.000 0.225 0.000 1.058 66 Q CA -0.855 55.027 55.803 0.132 0.000 0.802 66 Q CB 2.008 30.784 28.738 0.063 0.000 1.303 66 Q HN 0.459 8.729 8.270 -0.000 0.000 0.444 67 F N -2.167 117.800 119.950 0.028 0.000 2.613 67 F HA 0.710 5.237 4.527 -0.000 0.000 0.310 67 F C -0.883 174.938 175.800 0.035 0.000 1.085 67 F CA -0.936 57.079 58.000 0.025 0.000 0.945 67 F CB 1.460 40.470 39.000 0.017 0.000 1.298 67 F HN 0.187 8.487 8.300 -0.000 0.000 0.455 68 T N 3.621 118.255 114.554 0.133 0.000 2.794 68 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 68 T C -0.262 174.522 174.700 0.140 0.000 0.987 68 T CA -0.353 61.787 62.100 0.068 0.000 0.993 68 T CB 1.124 70.030 68.868 0.063 0.000 0.939 68 T HN 0.542 8.782 8.240 -0.000 0.000 0.449 69 I N 3.536 124.169 120.570 0.105 0.000 2.312 69 I HA 0.339 4.508 4.170 -0.000 0.000 0.290 69 I C 0.357 176.536 176.117 0.103 0.000 1.008 69 I CA -0.601 60.774 61.300 0.124 0.000 1.226 69 I CB 0.942 39.010 38.000 0.112 0.000 1.371 69 I HN 0.318 8.528 8.210 -0.000 0.000 0.468 70 K N 4.342 124.790 120.400 0.080 0.000 2.182 70 K HA 0.547 4.867 4.320 -0.000 0.000 0.262 70 K C 0.377 176.982 176.600 0.010 0.000 0.957 70 K CA -0.553 55.766 56.287 0.053 0.000 0.842 70 K CB 2.090 34.616 32.500 0.043 0.000 1.099 70 K HN 0.726 8.976 8.250 -0.000 0.000 0.438 71 G N 0.689 109.464 108.800 -0.042 0.000 2.508 71 G HA2 0.240 4.199 3.960 -0.000 0.000 0.278 71 G HA3 0.240 4.199 3.960 -0.000 0.000 0.278 71 G C 0.803 175.683 174.900 -0.034 0.000 1.389 71 G CA -0.076 44.986 45.100 -0.064 0.000 1.050 71 G HN 0.572 8.862 8.290 -0.000 0.000 0.522 72 K N -1.089 119.291 120.400 -0.034 0.000 2.361 72 K HA 0.377 4.697 4.320 -0.000 0.000 0.196 72 K C 1.535 178.124 176.600 -0.019 0.000 1.039 72 K CA 1.298 57.574 56.287 -0.018 0.000 1.001 72 K CB -0.198 32.295 32.500 -0.012 0.000 0.795 72 K HN 0.811 9.061 8.250 -0.000 0.000 0.495 73 G N -0.897 107.884 108.800 -0.031 0.000 3.365 73 G HA2 0.433 4.392 3.960 -0.000 0.000 0.185 73 G HA3 0.433 4.392 3.960 -0.000 0.000 0.185 73 G C 1.241 176.131 174.900 -0.016 0.000 1.565 73 G CA 0.424 45.511 45.100 -0.022 0.000 0.984 73 G HN 0.643 8.933 8.290 -0.000 0.000 0.604 74 A N -0.788 122.026 122.820 -0.009 0.000 2.275 74 A HA 0.350 4.670 4.320 -0.000 0.000 0.212 74 A C 1.019 178.628 177.584 0.042 0.000 1.201 74 A CA -0.032 52.022 52.037 0.027 0.000 0.843 74 A CB -0.262 18.765 19.000 0.045 0.000 0.873 74 A HN 0.507 8.657 8.150 -0.000 0.000 0.492 75 Q N 0.151 119.895 119.800 -0.094 0.000 2.311 75 Q HA 0.393 4.733 4.340 -0.000 0.000 0.272 75 Q C -0.823 175.098 176.000 -0.131 0.000 1.012 75 Q CA 0.305 55.900 55.803 -0.347 0.000 0.891 75 Q CB 0.370 28.637 28.738 -0.785 0.000 1.201 75 Q HN 0.678 8.948 8.270 -0.000 0.000 0.391 76 Y N -0.427 119.780 120.300 -0.155 0.000 2.597 76 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 76 Y C -1.414 174.546 175.900 0.100 0.000 1.097 76 Y CA -1.287 56.794 58.100 -0.031 0.000 1.037 76 Y CB 1.662 40.111 38.460 -0.018 0.000 1.305 76 Y HN 0.430 8.710 8.280 -0.000 0.000 0.463 77 N N 2.707 121.474 118.700 0.111 0.000 2.480 77 N HA 0.352 5.092 4.740 -0.000 0.000 0.289 77 N C -1.739 173.801 175.510 0.050 0.000 1.073 77 N CA -0.476 52.572 53.050 -0.003 0.000 0.885 77 N CB 2.957 41.438 38.487 -0.010 0.000 1.421 77 N HN 0.710 9.090 8.380 -0.000 0.000 0.503 81 V N 3.450 123.488 119.914 0.208 0.000 2.448 81 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 81 V C -0.747 175.535 176.094 0.312 0.000 1.025 81 V CA -0.500 61.947 62.300 0.244 0.000 0.859 81 V CB 1.675 33.528 31.823 0.051 0.000 0.988 81 V HN 0.708 8.898 8.190 -0.000 0.000 0.431 82 D N 3.376 123.973 120.400 0.328 0.000 2.620 82 D HA 0.605 5.244 4.640 -0.000 0.000 0.252 82 D C 0.597 176.935 176.300 0.065 0.000 1.207 82 D CA 0.949 55.050 54.000 0.168 0.000 0.884 82 D CB 1.618 42.440 40.800 0.037 0.000 1.262 82 D HN 0.859 9.229 8.370 -0.000 0.000 0.552 83 G N 3.551 112.426 108.800 0.125 0.000 2.611 83 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.301 83 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.301 83 G C 0.529 175.550 174.900 0.202 0.000 1.233 83 G CA 0.361 45.507 45.100 0.076 0.000 0.993 83 G HN 0.612 8.902 8.290 -0.000 0.000 0.553 84 E N 1.498 121.743 120.200 0.075 0.000 2.394 84 E HA 0.192 4.542 4.350 -0.000 0.000 0.191 84 E C 0.864 177.504 176.600 0.066 0.000 1.044 84 E CA -0.007 56.443 56.400 0.084 0.000 0.939 84 E CB 0.315 30.041 29.700 0.044 0.000 1.089 84 E HN 0.382 8.742 8.360 -0.000 0.000 0.456 85 R N 0.780 121.324 120.500 0.073 0.000 2.803 85 R HA 0.643 4.982 4.340 -0.000 0.000 0.276 85 R C -0.669 175.841 176.300 0.351 0.000 0.978 85 R CA -0.771 55.420 56.100 0.151 0.000 0.939 85 R CB 2.376 32.690 30.300 0.024 0.000 1.179 85 R HN -0.008 8.262 8.270 -0.000 0.000 0.472 86 I N 1.220 122.023 120.570 0.389 0.000 2.730 86 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 86 I C -1.117 175.070 176.117 0.117 0.000 1.089 86 I CA -0.868 60.597 61.300 0.275 0.000 1.041 86 I CB 1.858 39.923 38.000 0.108 0.000 1.235 86 I HN 0.744 8.954 8.210 -0.000 0.000 0.423 87 R N 5.821 126.200 120.500 -0.202 0.000 2.752 87 R HA 0.567 4.907 4.340 -0.000 0.000 0.271 87 R C -1.860 174.217 176.300 -0.371 0.000 1.026 87 R CA -0.957 54.879 56.100 -0.440 0.000 0.901 87 R CB 1.172 30.838 30.300 -1.057 0.000 1.243 87 R HN 0.491 8.761 8.270 -0.000 0.000 0.463 88 I N 2.600 122.975 120.570 -0.324 0.000 2.363 88 I HA 0.081 4.250 4.170 -0.000 0.000 0.292 88 I C 1.420 177.348 176.117 -0.315 0.000 1.075 88 I CA -0.200 60.933 61.300 -0.278 0.000 1.333 88 I CB 1.281 39.153 38.000 -0.214 0.000 1.415 88 I HN 0.803 9.012 8.210 -0.000 0.000 0.502 89 K N 6.572 126.799 120.400 -0.288 0.000 2.057 89 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 89 K C 0.249 176.754 176.600 -0.158 0.000 1.050 89 K CA 1.261 57.399 56.287 -0.248 0.000 0.935 89 K CB 0.377 32.778 32.500 -0.165 0.000 0.715 89 K HN 0.810 9.060 8.250 -0.000 0.000 0.439 90 E N -0.024 120.108 120.200 -0.113 0.000 2.388 90 E HA 0.222 4.572 4.350 -0.000 0.000 0.280 90 E C -1.796 174.735 176.600 -0.115 0.000 1.019 90 E CA -0.965 55.391 56.400 -0.074 0.000 0.806 90 E CB 1.612 31.322 29.700 0.017 0.000 1.246 90 E HN 0.201 8.561 8.360 -0.000 0.000 0.443 91 D N 0.544 120.808 120.400 -0.225 0.000 2.665 91 D HA 0.241 4.881 4.640 -0.000 0.000 0.287 91 D C -0.712 175.309 176.300 -0.466 0.000 1.266 91 D CA -0.779 52.907 54.000 -0.523 0.000 0.830 91 D CB 0.392 40.963 40.800 -0.382 0.000 1.356 91 D HN 0.432 8.802 8.370 -0.000 0.000 0.437 92 N N -0.658 117.711 118.700 -0.552 0.000 2.321 92 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 92 N C -0.523 174.931 175.510 -0.092 0.000 1.141 92 N CA -0.407 52.519 53.050 -0.206 0.000 0.864 92 N CB -0.149 38.301 38.487 -0.063 0.000 1.100 92 N HN 0.482 8.862 8.380 -0.000 0.000 0.510 93 S N -0.231 115.313 115.700 -0.261 0.000 2.572 93 S HA 0.262 4.732 4.470 -0.000 0.000 0.279 93 S C -1.501 173.003 174.600 -0.159 0.000 1.341 93 S CA -0.709 57.283 58.200 -0.346 0.000 1.043 93 S CB 1.248 64.111 63.200 -0.562 0.000 0.887 93 S HN -0.018 8.292 8.310 -0.000 0.000 0.516 94 P HA -0.015 4.405 4.420 -0.000 0.000 0.221 94 P C 0.685 177.943 177.300 -0.070 0.000 1.150 94 P CA 1.047 64.111 63.100 -0.060 0.000 0.800 94 P CB -0.036 31.643 31.700 -0.035 0.000 0.787 95 D N -2.237 118.107 120.400 -0.093 0.000 2.355 95 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 95 D C 0.707 176.955 176.300 -0.087 0.000 1.010 95 D CA 0.321 54.274 54.000 -0.077 0.000 0.875 95 D CB -0.829 39.929 40.800 -0.070 0.000 0.966 95 D HN -0.069 8.301 8.370 -0.000 0.000 0.512 96 Q N -0.263 119.465 119.800 -0.121 0.000 2.468 96 Q HA -0.158 4.182 4.340 -0.000 0.000 0.256 96 Q C 1.505 177.442 176.000 -0.104 0.000 0.984 96 Q CA 0.645 56.375 55.803 -0.122 0.000 1.110 96 Q CB -2.381 26.300 28.738 -0.095 0.000 1.527 96 Q HN 0.366 8.636 8.270 -0.000 0.000 0.535 97 V N -0.868 118.987 119.914 -0.098 0.000 2.295 97 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 97 V C 2.350 178.397 176.094 -0.078 0.000 1.049 97 V CA 2.583 64.839 62.300 -0.074 0.000 1.024 97 V CB -0.720 31.068 31.823 -0.059 0.000 0.648 97 V HN 0.582 8.772 8.190 -0.000 0.000 0.447 98 G N -0.320 108.421 108.800 -0.097 0.000 2.421 98 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 98 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 98 G C 1.690 176.515 174.900 -0.124 0.000 1.171 98 G CA 1.128 46.169 45.100 -0.099 0.000 0.775 98 G HN 0.360 8.650 8.290 -0.000 0.000 0.543 99 V N 0.891 120.720 119.914 -0.142 0.000 2.332 99 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 99 V C 1.777 177.793 176.094 -0.130 0.000 1.055 99 V CA 1.273 63.481 62.300 -0.154 0.000 1.038 99 V CB -0.361 31.374 31.823 -0.146 0.000 0.651 99 V HN 0.196 8.386 8.190 -0.000 0.000 0.450 103 W N 1.662 122.950 121.300 -0.021 0.000 2.218 103 W HA 0.675 5.335 4.660 0.000 0.000 0.326 103 W C 0.353 176.860 176.519 -0.021 0.000 1.276 103 W CA -0.169 57.164 57.345 -0.019 0.000 1.210 103 W CB 1.174 30.629 29.460 -0.010 0.000 1.143 103 W HN 0.050 8.230 8.180 -0.000 0.000 0.563 104 K N 1.023 121.564 120.400 0.235 0.000 2.395 104 K HA 0.488 4.808 4.320 -0.000 0.000 0.247 104 K C 0.176 176.846 176.600 0.116 0.000 0.973 104 K CA -0.640 55.720 56.287 0.122 0.000 0.828 104 K CB 1.835 34.360 32.500 0.043 0.000 1.272 104 K HN 0.482 8.732 8.250 -0.000 0.000 0.439 105 S N -0.876 114.864 115.700 0.067 0.000 2.475 105 S HA 0.170 4.640 4.470 -0.000 0.000 0.270 105 S C -0.205 174.412 174.600 0.028 0.000 1.026 105 S CA -0.454 57.776 58.200 0.050 0.000 1.437 105 S CB 0.400 63.625 63.200 0.043 0.000 1.215 105 S HN 0.430 8.740 8.310 -0.000 0.000 0.648 106 K N 1.769 122.183 120.400 0.022 0.000 2.156 106 K HA 0.796 5.115 4.320 -0.000 0.000 0.254 106 K C -0.203 176.402 176.600 0.010 0.000 0.950 106 K CA -0.401 55.895 56.287 0.015 0.000 0.849 106 K CB 1.710 34.219 32.500 0.015 0.000 1.100 106 K HN 0.325 8.575 8.250 -0.000 0.000 0.434 107 A N 1.028 123.854 122.820 0.009 0.000 2.566 107 A HA 0.326 4.646 4.320 -0.000 0.000 0.245 107 A C 1.202 178.793 177.584 0.010 0.000 1.056 107 A CA 1.263 53.305 52.037 0.009 0.000 0.757 107 A CB -0.974 18.033 19.000 0.011 0.000 0.979 107 A HN 0.967 9.117 8.150 -0.000 0.000 0.508 108 G N 2.191 110.997 108.800 0.010 0.000 2.213 108 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.236 108 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.236 108 G C -0.021 174.886 174.900 0.012 0.000 0.991 108 G CA 0.246 45.356 45.100 0.017 0.000 0.629 108 G HN 0.819 9.109 8.290 -0.000 0.000 0.517 109 D N 1.745 122.144 120.400 -0.002 0.000 2.399 109 D HA 0.532 5.172 4.640 -0.000 0.000 0.241 109 D C 0.936 177.204 176.300 -0.053 0.000 1.133 109 D CA 1.422 55.415 54.000 -0.011 0.000 0.890 109 D CB 1.268 42.064 40.800 -0.006 0.000 1.201 109 D HN 0.603 8.973 8.370 -0.000 0.000 0.432 110 T N -1.396 113.125 114.554 -0.055 0.000 2.903 110 T HA 0.766 5.115 4.350 -0.000 0.000 0.299 110 T C -0.224 174.412 174.700 -0.106 0.000 1.093 110 T CA -0.889 61.126 62.100 -0.142 0.000 1.002 110 T CB 0.967 69.820 68.868 -0.026 0.000 1.127 110 T HN 0.234 8.474 8.240 -0.000 0.000 0.488 111 I N 1.412 121.873 120.570 -0.181 0.000 2.545 111 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 111 I C -0.965 175.143 176.117 -0.016 0.000 1.040 111 I CA -1.384 59.862 61.300 -0.090 0.000 1.068 111 I CB 2.243 40.175 38.000 -0.115 0.000 1.251 111 I HN 0.544 8.754 8.210 -0.000 0.000 0.424 112 V N 6.002 125.951 119.914 0.058 0.000 2.638 112 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 112 V C -1.276 174.836 176.094 0.030 0.000 1.052 112 V CA -0.378 62.005 62.300 0.138 0.000 0.885 112 V CB 1.912 33.858 31.823 0.205 0.000 0.999 112 V HN 0.938 9.128 8.190 -0.000 0.000 0.424 113 C N 7.630 126.942 119.300 0.019 0.000 2.317 113 C HA 0.469 4.928 4.460 -0.000 0.000 0.306 113 C C 1.193 176.162 174.990 -0.034 0.000 1.087 113 C CA -0.518 58.461 59.018 -0.065 0.000 1.529 113 C CB -0.320 27.342 27.740 -0.130 0.000 1.880 113 C HN 1.022 9.252 8.230 -0.000 0.000 0.417 114 L N 6.507 127.709 121.223 -0.035 0.000 2.017 114 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 114 L C -0.425 176.443 176.870 -0.003 0.000 1.073 114 L CA 2.284 57.116 54.840 -0.014 0.000 0.745 114 L CB -1.093 40.953 42.059 -0.021 0.000 0.894 114 L HN 0.461 8.691 8.230 -0.000 0.000 0.432 115 P HA -0.164 4.256 4.420 -0.000 0.000 0.218 115 P C 0.793 178.206 177.300 0.188 0.000 1.148 115 P CA 1.644 64.762 63.100 0.031 0.000 0.822 115 P CB -0.136 31.539 31.700 -0.041 0.000 0.784 116 H N -1.531 117.525 119.070 -0.025 0.000 2.586 116 H HA 0.246 4.802 4.556 -0.000 0.000 0.273 116 H C 0.207 175.536 175.328 0.001 0.000 0.997 116 H CA -0.410 55.627 56.048 -0.018 0.000 1.177 116 H CB 0.058 29.797 29.762 -0.038 0.000 1.471 116 H HN -0.016 8.264 8.280 -0.000 0.000 0.538 117 K N 0.418 120.889 120.400 0.118 0.000 3.069 117 K HA -0.141 4.179 4.320 -0.000 0.000 0.267 117 K C -0.781 175.882 176.600 0.104 0.000 1.082 117 K CA 0.164 56.498 56.287 0.078 0.000 0.782 117 K CB -1.601 30.932 32.500 0.055 0.000 1.230 117 K HN 0.051 8.301 8.250 -0.000 0.000 0.488 118 V N 1.278 121.264 119.914 0.121 0.000 2.439 118 V HA 0.568 4.687 4.120 -0.000 0.000 0.282 118 V C -0.294 175.922 176.094 0.203 0.000 1.039 118 V CA -0.470 61.911 62.300 0.135 0.000 0.913 118 V CB 1.047 32.927 31.823 0.095 0.000 0.983 118 V HN 0.219 8.409 8.190 -0.000 0.000 0.460 119 F N 4.929 124.888 119.950 0.015 0.000 2.569 119 F HA 0.753 5.279 4.527 -0.000 0.000 0.312 119 F C -0.766 175.045 175.800 0.018 0.000 1.109 119 F CA -0.762 57.243 58.000 0.009 0.000 0.919 119 F CB 1.962 40.969 39.000 0.011 0.000 1.211 119 F HN 0.237 8.537 8.300 -0.000 0.000 0.446 120 V N 5.050 124.630 119.914 -0.556 0.000 2.495 120 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 120 V C -0.814 174.755 176.094 -0.874 0.000 1.031 120 V CA -0.761 61.232 62.300 -0.511 0.000 0.871 120 V CB 1.655 33.330 31.823 -0.247 0.000 0.988 120 V HN 0.770 8.960 8.190 -0.000 0.000 0.432 121 E N 4.256 124.091 120.200 -0.609 0.000 2.234 121 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 121 E C -1.443 175.055 176.600 -0.170 0.000 0.877 121 E CA -0.689 55.461 56.400 -0.416 0.000 0.758 121 E CB 1.831 31.380 29.700 -0.252 0.000 1.170 121 E HN 0.652 9.012 8.360 -0.000 0.000 0.415 122 I N 4.356 124.861 120.570 -0.108 0.000 2.331 122 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 122 I C -0.114 175.991 176.117 -0.019 0.000 0.998 122 I CA -0.476 60.796 61.300 -0.047 0.000 1.267 122 I CB 1.146 39.129 38.000 -0.028 0.000 1.386 122 I HN 0.292 8.502 8.210 -0.000 0.000 0.476 123 K N 4.004 124.400 120.400 -0.007 0.000 2.375 123 K HA 0.418 4.737 4.320 -0.000 0.000 0.249 123 K C -0.622 175.983 176.600 0.008 0.000 0.942 123 K CA -0.700 55.591 56.287 0.006 0.000 0.806 123 K CB 2.398 34.906 32.500 0.013 0.000 1.227 123 K HN 0.517 8.767 8.250 -0.000 0.000 0.430 124 S N 0.366 116.073 115.700 0.011 0.000 2.565 124 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 124 S C 0.972 175.578 174.600 0.011 0.000 1.326 124 S CA -0.246 57.960 58.200 0.011 0.000 1.045 124 S CB 0.518 63.724 63.200 0.011 0.000 0.918 124 S HN 0.710 9.020 8.310 -0.000 0.000 0.505 125 T N 1.780 116.340 114.554 0.010 0.000 3.040 125 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 125 T C 0.626 175.332 174.700 0.009 0.000 1.058 125 T CA -0.127 61.979 62.100 0.009 0.000 0.988 125 T CB -0.052 68.821 68.868 0.009 0.000 0.993 125 T HN 0.659 8.899 8.240 -0.000 0.000 0.519 126 Q N 0.000 119.805 119.800 0.009 0.000 2.315 126 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 126 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 126 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 126 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481