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 3bbo_1_X DATA FIRST_RESID 59 DATA SEQUENCE AHKKGAGSTK NGRDSPGQRL GVKIYGDQVA KPGAIIVRQR GTKFHAGKNV DATA SEQUENCE GIGKDHTIFS LIDGLVKFEK FGPDRKKISV YPREIV 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 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A C 0.000 177.667 177.584 0.139 0.000 1.274 59 A CA 0.000 52.057 52.037 0.034 0.000 0.836 59 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 60 H N 0.983 120.053 119.070 -0.000 0.000 3.004 60 H HA 0.309 4.865 4.556 -0.000 0.000 0.316 60 H C -0.030 175.298 175.328 -0.000 0.000 1.014 60 H CA 0.342 56.390 56.048 -0.000 0.000 1.454 60 H CB 0.455 30.217 29.762 -0.000 0.000 1.472 60 H HN 0.538 8.818 8.280 -0.000 0.000 0.571 61 K N 3.142 123.608 120.400 0.110 0.000 2.098 61 K HA 0.456 4.776 4.320 0.000 0.000 0.261 61 K C -0.773 175.854 176.600 0.044 0.000 0.987 61 K CA -0.704 55.618 56.287 0.058 0.000 0.916 61 K CB 1.363 33.883 32.500 0.034 0.000 1.039 61 K HN 0.486 8.736 8.250 -0.000 0.000 0.455 62 K N 0.483 120.903 120.400 0.033 0.000 2.527 62 K HA 0.727 5.047 4.320 0.000 0.000 0.260 62 K C -0.862 175.747 176.600 0.016 0.000 0.937 62 K CA -0.804 55.497 56.287 0.024 0.000 0.826 62 K CB 2.387 34.904 32.500 0.029 0.000 1.359 62 K HN 0.923 9.173 8.250 -0.000 0.000 0.434 63 G N 0.237 109.044 108.800 0.011 0.000 2.352 63 G HA2 0.334 4.295 3.960 0.000 0.000 0.283 63 G HA3 0.334 4.295 3.960 0.000 0.000 0.283 63 G C -1.677 173.226 174.900 0.006 0.000 1.308 63 G CA -0.495 44.610 45.100 0.008 0.000 0.892 63 G HN 0.620 8.910 8.290 -0.000 0.000 0.504 64 A N -0.298 122.525 122.820 0.005 0.000 2.476 64 A HA 0.708 5.028 4.320 0.000 0.000 0.275 64 A C 0.892 178.478 177.584 0.002 0.000 1.133 64 A CA 1.441 53.480 52.037 0.003 0.000 0.797 64 A CB -0.461 18.541 19.000 0.003 0.000 1.081 64 A HN 2.482 10.632 8.150 -0.000 0.000 0.510 65 G N 1.311 110.111 108.800 0.001 0.000 2.556 65 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 65 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 65 G C -0.553 174.346 174.900 -0.001 0.000 1.516 65 G CA -0.216 44.884 45.100 0.000 0.000 0.824 65 G HN 0.741 9.031 8.290 -0.000 0.000 0.535 66 S N -0.984 114.715 115.700 -0.002 0.000 2.666 66 S HA 0.762 5.232 4.470 0.000 0.000 0.279 66 S C 1.011 175.608 174.600 -0.005 0.000 1.149 66 S CA -0.010 58.188 58.200 -0.003 0.000 1.020 66 S CB 1.391 64.590 63.200 -0.002 0.000 1.127 66 S HN 0.967 9.277 8.310 -0.000 0.000 0.537 67 T N 0.054 114.604 114.554 -0.006 0.000 2.667 67 T HA 0.420 4.770 4.350 0.000 0.000 0.305 67 T C -0.284 174.411 174.700 -0.008 0.000 1.022 67 T CA 0.314 62.410 62.100 -0.008 0.000 0.995 67 T CB 0.240 69.104 68.868 -0.007 0.000 1.026 67 T HN 0.531 8.771 8.240 -0.000 0.000 0.527 68 K N 0.293 120.687 120.400 -0.010 0.000 2.680 68 K HA 0.396 4.716 4.320 0.000 0.000 0.295 68 K C -1.717 174.877 176.600 -0.010 0.000 1.052 68 K CA -0.516 55.765 56.287 -0.009 0.000 0.863 68 K CB 0.749 33.243 32.500 -0.009 0.000 1.549 68 K HN 0.824 9.074 8.250 -0.000 0.000 0.391 69 N N -0.290 118.405 118.700 -0.009 0.000 4.111 69 N HA -0.117 4.624 4.740 0.000 0.000 0.311 69 N C -0.557 174.949 175.510 -0.008 0.000 2.201 69 N CA 1.163 54.208 53.050 -0.009 0.000 2.853 69 N CB -0.694 37.786 38.487 -0.012 0.000 0.348 69 N HN 0.784 9.164 8.380 -0.000 0.000 0.660 70 G N 0.663 109.459 108.800 -0.006 0.000 2.557 70 G HA2 0.649 4.609 3.960 0.000 0.000 0.292 70 G HA3 0.649 4.609 3.960 0.000 0.000 0.292 70 G C 0.195 175.092 174.900 -0.006 0.000 1.237 70 G CA 0.035 45.132 45.100 -0.006 0.000 0.978 70 G HN 0.686 8.976 8.290 -0.000 0.000 0.498 71 R N -0.799 119.698 120.500 -0.005 0.000 2.855 71 R HA 0.551 4.892 4.340 0.000 0.000 0.266 71 R C -1.848 174.449 176.300 -0.005 0.000 1.034 71 R CA -0.618 55.479 56.100 -0.005 0.000 0.944 71 R CB 1.916 32.214 30.300 -0.004 0.000 1.219 71 R HN 0.737 9.007 8.270 -0.000 0.000 0.474 72 D N -0.169 120.229 120.400 -0.005 0.000 2.414 72 D HA 0.052 4.692 4.640 0.000 0.000 0.187 72 D C -0.673 175.623 176.300 -0.005 0.000 1.255 72 D CA -0.447 53.550 54.000 -0.005 0.000 0.825 72 D CB 0.942 41.739 40.800 -0.006 0.000 1.912 72 D HN 0.386 8.756 8.370 -0.000 0.000 0.530 73 S N 2.069 117.766 115.700 -0.005 0.000 2.329 73 S HA 0.111 4.581 4.470 0.000 0.000 0.215 73 S C -0.732 173.863 174.600 -0.007 0.000 1.031 73 S CA 1.182 59.380 58.200 -0.004 0.000 0.985 73 S CB -0.812 62.387 63.200 -0.003 0.000 0.917 73 S HN 0.717 9.027 8.310 -0.000 0.000 0.441 74 P HA 0.530 4.950 4.420 -0.000 0.000 0.297 74 P C -0.865 176.424 177.300 -0.018 0.000 1.307 74 P CA -0.378 62.714 63.100 -0.013 0.000 0.773 74 P CB 0.775 32.466 31.700 -0.015 0.000 1.265 75 G N 0.280 109.066 108.800 -0.022 0.000 3.378 75 G HA2 0.503 4.463 3.960 0.000 0.000 0.332 75 G HA3 0.503 4.463 3.960 0.000 0.000 0.332 75 G C -0.444 174.430 174.900 -0.044 0.000 1.490 75 G CA -0.335 44.745 45.100 -0.032 0.000 1.068 75 G HN 0.572 8.862 8.290 -0.000 0.000 0.492 76 Q N 0.454 120.222 119.800 -0.054 0.000 3.156 76 Q HA 0.763 5.103 4.340 0.000 0.000 0.301 76 Q C -0.472 175.473 176.000 -0.091 0.000 1.026 76 Q CA -1.043 54.723 55.803 -0.062 0.000 0.827 76 Q CB 1.446 30.157 28.738 -0.045 0.000 1.490 76 Q HN 0.256 8.526 8.270 -0.000 0.000 0.492 77 R N -0.011 120.437 120.500 -0.085 0.000 2.476 77 R HA 0.534 4.874 4.340 0.000 0.000 0.305 77 R C -1.119 175.140 176.300 -0.069 0.000 0.965 77 R CA -0.646 55.391 56.100 -0.105 0.000 0.867 77 R CB 1.694 31.927 30.300 -0.112 0.000 1.176 77 R HN 0.659 8.929 8.270 -0.000 0.000 0.447 78 L N 3.067 124.248 121.223 -0.069 0.000 2.292 78 L HA 0.472 4.812 4.340 0.000 0.000 0.284 78 L C 0.606 177.468 176.870 -0.015 0.000 1.065 78 L CA 0.709 55.527 54.840 -0.037 0.000 0.806 78 L CB 0.873 42.914 42.059 -0.031 0.000 1.175 78 L HN 0.892 9.122 8.230 -0.000 0.000 0.431 79 G N 3.017 111.818 108.800 0.001 0.000 2.641 79 G HA2 -0.135 3.825 3.960 0.000 0.000 0.254 79 G HA3 -0.135 3.825 3.960 0.000 0.000 0.254 79 G C -0.658 174.274 174.900 0.053 0.000 1.315 79 G CA -0.148 44.971 45.100 0.032 0.000 0.907 79 G HN 1.142 9.432 8.290 -0.000 0.000 0.572 80 V N -0.742 119.268 119.914 0.160 0.000 3.252 80 V HA 0.578 4.698 4.120 0.000 0.000 0.294 80 V C -0.632 175.645 176.094 0.304 0.000 1.661 80 V CA 0.341 62.780 62.300 0.232 0.000 1.030 80 V CB 1.648 33.522 31.823 0.084 0.000 1.131 80 V HN 1.819 10.009 8.190 -0.000 0.000 0.480 81 K N 2.682 123.187 120.400 0.175 0.000 2.440 81 K HA 0.125 4.445 4.320 0.000 0.000 0.270 81 K C 0.013 176.705 176.600 0.153 0.000 0.980 81 K CA 0.128 56.457 56.287 0.069 0.000 0.953 81 K CB -0.095 32.369 32.500 -0.060 0.000 0.925 81 K HN 0.978 9.228 8.250 -0.000 0.000 0.497 82 I N 1.092 121.765 120.570 0.172 0.000 7.450 82 I HA -0.319 3.851 4.170 0.000 0.000 0.126 82 I C -0.676 175.613 176.117 0.287 0.000 1.700 82 I CA 1.187 62.605 61.300 0.195 0.000 2.278 82 I CB -2.266 35.815 38.000 0.135 0.000 3.393 82 I HN 0.894 9.104 8.210 -0.000 0.000 0.236 83 Y N 2.420 122.805 120.300 0.141 0.000 2.687 83 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 83 Y C 0.624 176.654 175.900 0.217 0.000 1.189 83 Y CA -0.741 57.443 58.100 0.139 0.000 1.097 83 Y CB 0.949 39.480 38.460 0.118 0.000 1.342 83 Y HN 0.291 8.571 8.280 -0.000 0.000 0.461 84 G N 2.587 110.975 108.800 -0.686 0.000 3.180 84 G HA2 0.065 4.025 3.960 0.000 0.000 0.252 84 G HA3 0.065 4.025 3.960 0.000 0.000 0.252 84 G C -0.468 174.208 174.900 -0.373 0.000 0.871 84 G CA 0.060 45.012 45.100 -0.248 0.000 1.979 84 G HN 0.595 8.885 8.290 -0.000 0.000 0.624 85 D N 0.950 121.267 120.400 -0.139 0.000 2.376 85 D HA 0.008 4.648 4.640 0.000 0.000 0.278 85 D C 1.055 177.324 176.300 -0.051 0.000 1.384 85 D CA 0.136 54.139 54.000 0.006 0.000 1.033 85 D CB 0.528 41.401 40.800 0.120 0.000 1.102 85 D HN 0.197 8.567 8.370 -0.000 0.000 0.530 86 Q N 1.769 121.548 119.800 -0.036 0.000 2.631 86 Q HA 0.039 4.379 4.340 0.000 0.000 0.210 86 Q C 0.251 176.229 176.000 -0.035 0.000 1.094 86 Q CA -0.321 55.461 55.803 -0.035 0.000 1.055 86 Q CB 0.518 29.256 28.738 -0.001 0.000 1.261 86 Q HN 0.355 8.625 8.270 -0.000 0.000 0.615 87 V N 1.306 121.198 119.914 -0.037 0.000 2.159 87 V HA 0.177 4.297 4.120 0.000 0.000 0.296 87 V C 0.371 176.448 176.094 -0.027 0.000 1.762 87 V CA 0.742 63.018 62.300 -0.039 0.000 1.708 87 V CB -1.209 30.591 31.823 -0.039 0.000 1.484 87 V HN 0.728 8.918 8.190 -0.000 0.000 0.512 88 A N 4.549 127.356 122.820 -0.022 0.000 3.334 88 A HA 0.628 4.948 4.320 0.000 0.000 0.201 88 A C 0.619 178.185 177.584 -0.030 0.000 2.125 88 A CA 0.365 52.393 52.037 -0.016 0.000 1.573 88 A CB 0.467 19.469 19.000 0.004 0.000 1.197 88 A HN 0.748 8.898 8.150 -0.000 0.000 0.371 89 K N -0.446 119.935 120.400 -0.033 0.000 2.659 89 K HA 0.261 4.581 4.320 0.000 0.000 0.308 89 K C -3.353 173.207 176.600 -0.066 0.000 1.342 89 K CA -1.195 55.062 56.287 -0.050 0.000 1.052 89 K CB 1.229 33.705 32.500 -0.039 0.000 1.416 89 K HN 0.295 8.545 8.250 -0.000 0.000 0.524 90 P HA 0.058 4.478 4.420 -0.000 0.000 0.271 90 P C 0.855 178.055 177.300 -0.167 0.000 1.216 90 P CA 1.520 64.532 63.100 -0.147 0.000 0.771 90 P CB 1.457 32.988 31.700 -0.281 0.000 0.864 91 G N 3.899 112.602 108.800 -0.162 0.000 3.274 91 G HA2 -0.254 3.707 3.960 0.000 0.000 0.313 91 G HA3 -0.254 3.707 3.960 0.000 0.000 0.313 91 G C 0.472 175.285 174.900 -0.146 0.000 1.295 91 G CA 1.211 46.185 45.100 -0.210 0.000 1.004 91 G HN 1.250 9.540 8.290 -0.000 0.000 0.614 92 A N -1.280 121.463 122.820 -0.129 0.000 2.578 92 A HA -0.087 4.233 4.320 0.000 0.000 0.298 92 A C 1.434 178.986 177.584 -0.054 0.000 1.472 92 A CA 1.397 53.397 52.037 -0.062 0.000 0.734 92 A CB -1.575 17.399 19.000 -0.044 0.000 1.091 92 A HN 1.630 9.780 8.150 -0.000 0.000 0.426 93 I N -1.158 119.366 120.570 -0.076 0.000 2.361 93 I HA -0.044 4.126 4.170 0.000 0.000 0.251 93 I C 1.146 177.260 176.117 -0.006 0.000 1.133 93 I CA 1.680 62.946 61.300 -0.056 0.000 1.413 93 I CB -0.742 37.214 38.000 -0.074 0.000 1.073 93 I HN 0.763 8.973 8.210 -0.000 0.000 0.424 94 I N 0.051 120.641 120.570 0.034 0.000 2.647 94 I HA 0.301 4.471 4.170 0.000 0.000 0.295 94 I C 0.283 176.459 176.117 0.098 0.000 1.078 94 I CA -0.943 60.407 61.300 0.083 0.000 1.048 94 I CB 1.791 39.884 38.000 0.155 0.000 1.239 94 I HN -0.082 8.128 8.210 -0.000 0.000 0.421 95 V N 5.462 125.410 119.914 0.058 0.000 3.893 95 V HA 0.444 4.564 4.120 0.000 0.000 0.284 95 V C 0.865 176.960 176.094 0.001 0.000 1.040 95 V CA -0.372 61.941 62.300 0.022 0.000 1.050 95 V CB -0.031 31.789 31.823 -0.004 0.000 1.209 95 V HN 0.931 9.121 8.190 -0.000 0.000 0.457 96 R N -0.869 119.596 120.500 -0.059 0.000 3.953 96 R HA -0.134 4.206 4.340 0.000 0.000 0.340 96 R C 0.381 176.574 176.300 -0.178 0.000 1.195 96 R CA 1.250 57.259 56.100 -0.152 0.000 0.929 96 R CB -2.251 27.898 30.300 -0.253 0.000 1.402 96 R HN 1.154 9.424 8.270 -0.000 0.000 0.540 97 Q N 1.593 121.379 119.800 -0.023 0.000 2.289 97 Q HA 0.158 4.498 4.340 0.000 0.000 0.273 97 Q C 0.385 176.389 176.000 0.006 0.000 1.029 97 Q CA 0.149 55.999 55.803 0.078 0.000 0.896 97 Q CB 0.818 29.613 28.738 0.096 0.000 1.182 97 Q HN -0.056 8.214 8.270 -0.000 0.000 0.385 98 R N 1.837 122.354 120.500 0.027 0.000 2.919 98 R HA 0.336 4.676 4.340 0.000 0.000 0.284 98 R C 0.631 176.915 176.300 -0.026 0.000 1.104 98 R CA 0.388 56.482 56.100 -0.010 0.000 1.207 98 R CB -0.297 30.014 30.300 0.019 0.000 1.162 98 R HN 0.861 9.131 8.270 -0.000 0.000 0.561 99 G N -0.531 108.241 108.800 -0.047 0.000 2.476 99 G HA2 0.415 4.375 3.960 0.000 0.000 0.269 99 G HA3 0.415 4.375 3.960 0.000 0.000 0.269 99 G C -0.900 173.923 174.900 -0.128 0.000 1.195 99 G CA -0.059 44.996 45.100 -0.076 0.000 0.843 99 G HN 0.330 8.620 8.290 -0.000 0.000 0.545 100 T N 0.452 114.888 114.554 -0.196 0.000 3.237 100 T HA 0.215 4.565 4.350 0.000 0.000 0.319 100 T C 0.467 174.945 174.700 -0.369 0.000 1.037 100 T CA -0.803 61.062 62.100 -0.393 0.000 1.048 100 T CB 1.558 70.085 68.868 -0.569 0.000 1.081 100 T HN 0.672 8.912 8.240 -0.000 0.000 0.455 101 K N 2.669 122.883 120.400 -0.310 0.000 2.790 101 K HA 0.386 4.706 4.320 0.000 0.000 0.229 101 K C -0.214 176.410 176.600 0.040 0.000 1.040 101 K CA -0.161 56.066 56.287 -0.100 0.000 1.211 101 K CB -0.679 31.826 32.500 0.008 0.000 1.002 101 K HN 0.506 8.756 8.250 -0.000 0.000 0.479 102 F N -4.407 115.557 119.950 0.023 0.000 3.332 102 F HA 0.262 4.790 4.527 0.000 0.000 0.327 102 F C 0.683 176.539 175.800 0.094 0.000 1.128 102 F CA -1.358 56.674 58.000 0.052 0.000 0.854 102 F CB 0.170 39.212 39.000 0.070 0.000 1.500 102 F HN -0.178 8.122 8.300 -0.000 0.000 0.485 103 H N 1.037 120.432 119.070 0.542 0.000 2.879 103 H HA 0.630 5.186 4.556 0.000 0.000 0.308 103 H C 0.135 175.750 175.328 0.479 0.000 1.017 103 H CA 2.110 58.383 56.048 0.375 0.000 1.176 103 H CB -0.030 29.901 29.762 0.282 0.000 1.562 103 H HN 1.056 9.336 8.280 -0.000 0.000 0.765 104 A N -2.537 120.876 122.820 0.987 0.000 2.428 104 A HA 0.466 4.786 4.320 0.000 0.000 0.304 104 A C -0.600 177.200 177.584 0.360 0.000 1.085 104 A CA 0.166 52.654 52.037 0.752 0.000 0.605 104 A CB 0.322 19.748 19.000 0.711 0.000 1.393 104 A HN 1.072 9.222 8.150 -0.000 0.000 0.541 105 G N -0.300 108.599 108.800 0.166 0.000 2.599 105 G HA2 0.512 4.472 3.960 0.000 0.000 0.235 105 G HA3 0.512 4.472 3.960 0.000 0.000 0.235 105 G C -0.874 173.982 174.900 -0.074 0.000 3.235 105 G CA 0.496 45.562 45.100 -0.058 0.000 0.824 105 G HN 1.004 9.294 8.290 -0.000 0.000 0.510 106 K N 0.412 120.729 120.400 -0.139 0.000 2.755 106 K HA 0.532 4.852 4.320 0.000 0.000 0.294 106 K C -0.133 176.381 176.600 -0.144 0.000 1.060 106 K CA -0.473 55.757 56.287 -0.096 0.000 0.845 106 K CB 0.902 33.402 32.500 -0.000 0.000 1.539 106 K HN 0.541 8.791 8.250 -0.000 0.000 0.379 107 N N 1.172 119.819 118.700 -0.089 0.000 2.681 107 N HA -0.162 4.578 4.740 0.000 0.000 0.259 107 N C -1.478 173.963 175.510 -0.115 0.000 1.066 107 N CA 1.202 54.204 53.050 -0.080 0.000 0.717 107 N CB -0.739 37.715 38.487 -0.055 0.000 0.885 107 N HN 0.448 8.828 8.380 -0.000 0.000 0.547 108 V N -0.882 118.963 119.914 -0.115 0.000 3.290 108 V HA 0.584 4.704 4.120 0.000 0.000 0.287 108 V C 0.605 176.644 176.094 -0.092 0.000 1.855 108 V CA -0.150 62.081 62.300 -0.116 0.000 0.980 108 V CB 0.632 32.334 31.823 -0.202 0.000 1.151 108 V HN 0.485 8.675 8.190 -0.000 0.000 0.484 109 G N 1.999 110.750 108.800 -0.082 0.000 2.647 109 G HA2 0.380 4.340 3.960 0.000 0.000 0.234 109 G HA3 0.380 4.340 3.960 0.000 0.000 0.234 109 G C 0.249 175.107 174.900 -0.069 0.000 1.252 109 G CA 0.337 45.399 45.100 -0.063 0.000 0.846 109 G HN 1.398 9.688 8.290 -0.000 0.000 0.589 110 I N -0.625 119.914 120.570 -0.052 0.000 2.845 110 I HA 0.459 4.629 4.170 0.000 0.000 0.296 110 I C 0.556 176.639 176.117 -0.057 0.000 1.216 110 I CA 0.647 61.918 61.300 -0.049 0.000 1.438 110 I CB -0.497 37.482 38.000 -0.035 0.000 1.342 110 I HN 1.536 9.746 8.210 -0.000 0.000 0.577 111 G N 5.063 113.827 108.800 -0.060 0.000 3.187 111 G HA2 -0.057 3.903 3.960 0.000 0.000 0.682 111 G HA3 -0.057 3.903 3.960 0.000 0.000 0.682 111 G C -0.965 173.881 174.900 -0.089 0.000 1.266 111 G CA -0.572 44.489 45.100 -0.065 0.000 0.902 111 G HN 1.122 9.412 8.290 -0.000 0.000 0.589 112 K N 1.374 121.727 120.400 -0.079 0.000 2.130 112 K HA 0.522 4.843 4.320 0.000 0.000 0.268 112 K C -0.352 176.170 176.600 -0.130 0.000 0.983 112 K CA -0.912 55.318 56.287 -0.097 0.000 0.893 112 K CB 0.942 33.396 32.500 -0.076 0.000 1.066 112 K HN 0.460 8.710 8.250 -0.000 0.000 0.450 113 D N 2.034 122.332 120.400 -0.170 0.000 2.340 113 D HA 0.220 4.860 4.640 0.000 0.000 0.251 113 D C -0.494 175.680 176.300 -0.211 0.000 1.080 113 D CA 0.037 53.872 54.000 -0.275 0.000 0.971 113 D CB 1.202 41.835 40.800 -0.279 0.000 1.137 113 D HN 0.670 9.040 8.370 -0.000 0.000 0.475 114 H N -3.222 115.763 119.070 -0.142 0.000 3.046 114 H HA 0.528 5.084 4.556 0.000 0.000 0.361 114 H C -1.243 174.053 175.328 -0.054 0.000 1.235 114 H CA -0.822 55.169 56.048 -0.096 0.000 1.146 114 H CB 0.633 30.352 29.762 -0.072 0.000 1.859 114 H HN 0.023 8.303 8.280 -0.000 0.000 0.548 115 T N 2.300 116.990 114.554 0.227 0.000 2.918 115 T HA 0.277 4.627 4.350 0.000 0.000 0.286 115 T C 1.210 176.039 174.700 0.217 0.000 1.026 115 T CA -0.707 61.529 62.100 0.226 0.000 1.031 115 T CB 1.580 70.595 68.868 0.246 0.000 1.046 115 T HN 0.783 9.023 8.240 -0.000 0.000 0.479 116 I N 0.509 121.205 120.570 0.211 0.000 2.500 116 I HA 0.247 4.417 4.170 0.000 0.000 0.252 116 I C -0.314 175.954 176.117 0.251 0.000 1.142 116 I CA 1.060 62.469 61.300 0.182 0.000 1.451 116 I CB 0.190 38.262 38.000 0.120 0.000 1.093 116 I HN 0.443 8.653 8.210 -0.000 0.000 0.430 117 F N 0.012 119.993 119.950 0.052 0.000 2.578 117 F HA 0.517 5.044 4.527 0.000 0.000 0.311 117 F C -0.396 175.428 175.800 0.040 0.000 1.094 117 F CA -0.740 57.275 58.000 0.025 0.000 0.923 117 F CB 1.790 40.768 39.000 -0.036 0.000 1.230 117 F HN -0.283 8.017 8.300 -0.000 0.000 0.450 118 S N 4.007 119.212 115.700 -0.825 0.000 2.751 118 S HA 0.770 5.240 4.470 0.000 0.000 0.310 118 S C -1.866 172.175 174.600 -0.931 0.000 1.128 118 S CA -0.746 57.093 58.200 -0.602 0.000 0.931 118 S CB 1.977 65.027 63.200 -0.251 0.000 1.177 118 S HN 0.657 8.967 8.310 -0.000 0.000 0.530 119 L N 2.896 123.859 121.223 -0.433 0.000 2.673 119 L HA 0.348 4.688 4.340 0.000 0.000 0.255 119 L C -0.830 175.954 176.870 -0.142 0.000 1.015 119 L CA -0.343 54.319 54.840 -0.298 0.000 0.930 119 L CB 0.608 42.541 42.059 -0.210 0.000 1.185 119 L HN 0.882 9.112 8.230 -0.000 0.000 0.457 120 I N 5.999 126.504 120.570 -0.108 0.000 3.017 120 I HA -0.293 3.877 4.170 0.000 0.000 0.126 120 I C 0.335 176.420 176.117 -0.053 0.000 0.915 120 I CA 1.433 62.697 61.300 -0.059 0.000 2.774 120 I CB -0.445 37.532 38.000 -0.037 0.000 0.800 120 I HN 0.943 9.153 8.210 -0.000 0.000 0.349 121 D N 3.447 123.820 120.400 -0.045 0.000 4.443 121 D HA -0.134 4.506 4.640 0.000 0.000 0.302 121 D C 0.403 176.663 176.300 -0.066 0.000 2.380 121 D CA 1.415 55.383 54.000 -0.053 0.000 1.094 121 D CB -0.707 40.063 40.800 -0.050 0.000 1.105 121 D HN 0.937 9.307 8.370 -0.000 0.000 1.285 122 G N -1.414 107.335 108.800 -0.085 0.000 2.635 122 G HA2 0.552 4.512 3.960 0.000 0.000 0.194 122 G HA3 0.552 4.512 3.960 0.000 0.000 0.194 122 G C -1.696 173.149 174.900 -0.090 0.000 1.198 122 G CA 0.211 45.260 45.100 -0.084 0.000 0.972 122 G HN 0.941 9.231 8.290 -0.000 0.000 0.520 123 L N -0.077 121.087 121.223 -0.098 0.000 2.973 123 L HA 0.675 5.015 4.340 0.000 0.000 0.254 123 L C -1.343 175.480 176.870 -0.078 0.000 0.947 123 L CA -0.396 54.396 54.840 -0.082 0.000 1.064 123 L CB 1.102 43.127 42.059 -0.057 0.000 1.534 123 L HN 0.929 9.159 8.230 -0.000 0.000 0.504 124 V N 4.252 124.124 119.914 -0.070 0.000 3.102 124 V HA 0.617 4.737 4.120 0.000 0.000 0.312 124 V C 0.101 176.217 176.094 0.036 0.000 1.135 124 V CA -0.831 61.449 62.300 -0.034 0.000 1.022 124 V CB 2.415 34.225 31.823 -0.021 0.000 1.056 124 V HN 0.765 8.955 8.190 -0.000 0.000 0.436 125 K N 1.753 122.192 120.400 0.066 0.000 2.402 125 K HA 0.028 4.348 4.320 0.000 0.000 0.265 125 K C 0.523 177.244 176.600 0.203 0.000 0.978 125 K CA 1.277 57.653 56.287 0.148 0.000 0.913 125 K CB 0.128 32.666 32.500 0.063 0.000 0.954 125 K HN 0.684 8.934 8.250 -0.000 0.000 0.511 126 F N -0.394 119.571 119.950 0.025 0.000 2.437 126 F HA 0.089 4.616 4.527 0.000 0.000 0.288 126 F C 1.841 177.669 175.800 0.047 0.000 1.085 126 F CA 0.292 58.307 58.000 0.026 0.000 1.430 126 F CB -0.578 38.428 39.000 0.010 0.000 1.120 126 F HN 0.689 8.989 8.300 -0.000 0.000 0.556 127 E N 1.873 121.501 120.200 -0.952 0.000 2.024 127 E HA 0.056 4.406 4.350 0.000 0.000 0.190 127 E C 0.141 176.607 176.600 -0.224 0.000 0.974 127 E CA 0.316 56.333 56.400 -0.639 0.000 0.810 127 E CB -0.436 28.749 29.700 -0.858 0.000 0.775 127 E HN 0.300 8.660 8.360 -0.000 0.000 0.453 128 K N 0.540 120.865 120.400 -0.126 0.000 2.172 128 K HA 0.290 4.610 4.320 0.000 0.000 0.276 128 K C -1.178 175.645 176.600 0.372 0.000 1.013 128 K CA -0.676 55.697 56.287 0.145 0.000 0.913 128 K CB 0.771 33.414 32.500 0.238 0.000 1.055 128 K HN 0.067 8.317 8.250 -0.000 0.000 0.461 129 F N 0.662 120.615 119.950 0.004 0.000 2.267 129 F HA -0.202 4.325 4.527 0.000 0.000 0.352 129 F C 0.689 176.538 175.800 0.081 0.000 1.111 129 F CA 1.372 59.413 58.000 0.068 0.000 1.207 129 F CB -1.603 37.447 39.000 0.082 0.000 1.743 129 F HN 0.949 9.249 8.300 -0.000 0.000 0.776 130 G N 1.273 110.198 108.800 0.209 0.000 2.293 130 G HA2 0.301 4.261 3.960 0.000 0.000 0.282 130 G HA3 0.301 4.261 3.960 0.000 0.000 0.282 130 G C -2.722 172.263 174.900 0.141 0.000 1.299 130 G CA -0.381 44.836 45.100 0.195 0.000 1.018 130 G HN 0.398 8.688 8.290 -0.000 0.000 0.478 131 P HA 0.226 4.646 4.420 -0.000 0.000 0.199 131 P C -0.189 177.152 177.300 0.068 0.000 1.059 131 P CA 1.325 64.477 63.100 0.087 0.000 0.723 131 P CB 0.284 32.032 31.700 0.081 0.000 0.680 132 D N -2.184 118.270 120.400 0.090 0.000 2.481 132 D HA 0.397 5.037 4.640 0.000 0.000 0.244 132 D C 0.424 176.925 176.300 0.335 0.000 1.057 132 D CA -0.596 53.497 54.000 0.156 0.000 0.848 132 D CB 1.987 42.772 40.800 -0.025 0.000 1.388 132 D HN -0.017 8.353 8.370 -0.000 0.000 0.475 133 R N 1.514 122.348 120.500 0.557 0.000 3.040 133 R HA 0.299 4.639 4.340 0.000 0.000 0.097 133 R C -0.340 176.060 176.300 0.167 0.000 0.899 133 R CA -0.698 55.548 56.100 0.244 0.000 0.710 133 R CB 0.016 30.392 30.300 0.126 0.000 0.643 133 R HN 0.267 8.537 8.270 -0.000 0.000 0.353 134 K N 2.350 122.743 120.400 -0.010 0.000 2.118 134 K HA 0.221 4.541 4.320 0.000 0.000 0.264 134 K C -0.894 175.631 176.600 -0.126 0.000 1.000 134 K CA -0.118 56.132 56.287 -0.062 0.000 0.929 134 K CB 0.950 33.389 32.500 -0.102 0.000 1.021 134 K HN 0.093 8.343 8.250 -0.000 0.000 0.463 135 K N 2.754 123.139 120.400 -0.024 0.000 2.172 135 K HA 0.304 4.624 4.320 0.000 0.000 0.276 135 K C -0.650 175.923 176.600 -0.044 0.000 1.013 135 K CA -0.718 55.580 56.287 0.018 0.000 0.913 135 K CB 1.043 33.580 32.500 0.062 0.000 1.055 135 K HN 0.374 8.624 8.250 -0.000 0.000 0.461 136 I N 0.814 121.364 120.570 -0.033 0.000 2.545 136 I HA 0.284 4.454 4.170 0.000 0.000 0.292 136 I C -1.272 174.864 176.117 0.031 0.000 1.040 136 I CA 0.055 61.341 61.300 -0.023 0.000 1.068 136 I CB 2.161 40.133 38.000 -0.046 0.000 1.251 136 I HN 0.532 8.742 8.210 -0.000 0.000 0.424 137 S N 6.295 122.016 115.700 0.035 0.000 2.317 137 S HA 0.367 4.837 4.470 0.000 0.000 0.208 137 S C -1.060 173.608 174.600 0.113 0.000 0.849 137 S CA -0.573 57.671 58.200 0.072 0.000 1.042 137 S CB -0.050 63.176 63.200 0.045 0.000 1.316 137 S HN 0.479 8.789 8.310 -0.000 0.000 0.386 138 V N 4.726 124.724 119.914 0.141 0.000 2.999 138 V HA 0.241 4.361 4.120 0.000 0.000 0.307 138 V C -0.092 176.216 176.094 0.357 0.000 1.084 138 V CA 0.274 62.697 62.300 0.206 0.000 1.155 138 V CB -0.606 31.352 31.823 0.225 0.000 0.975 138 V HN 0.919 9.109 8.190 -0.000 0.000 0.490 139 Y N 1.295 121.620 120.300 0.043 0.000 2.852 139 Y HA -0.127 4.423 4.550 0.000 0.000 0.103 139 Y C -1.981 173.964 175.900 0.075 0.000 1.903 139 Y CA -0.796 57.333 58.100 0.047 0.000 1.090 139 Y CB -1.853 36.631 38.460 0.041 0.000 1.730 139 Y HN 0.596 8.876 8.280 -0.000 0.000 0.315 140 P HA -0.009 4.411 4.420 -0.000 0.000 0.258 140 P C 0.237 177.619 177.300 0.137 0.000 1.172 140 P CA 0.079 63.241 63.100 0.105 0.000 0.762 140 P CB 0.544 32.268 31.700 0.040 0.000 0.764 141 R N 3.666 124.268 120.500 0.171 0.000 3.688 141 R HA 0.113 4.453 4.340 0.000 0.000 0.194 141 R C -0.255 176.113 176.300 0.113 0.000 1.677 141 R CA 0.382 56.596 56.100 0.190 0.000 1.351 141 R CB -0.896 29.577 30.300 0.288 0.000 1.338 141 R HN 0.457 8.727 8.270 -0.000 0.000 0.731 142 E N 1.929 122.178 120.200 0.082 0.000 2.408 142 E HA 0.336 4.686 4.350 0.000 0.000 0.275 142 E C -0.696 175.928 176.600 0.040 0.000 0.935 142 E CA -1.096 55.336 56.400 0.053 0.000 0.775 142 E CB 1.652 31.375 29.700 0.039 0.000 1.277 142 E HN 0.111 8.471 8.360 -0.000 0.000 0.455 143 I N 2.165 122.753 120.570 0.030 0.000 2.396 143 I HA 0.254 4.424 4.170 0.000 0.000 0.292 143 I C 0.595 176.721 176.117 0.015 0.000 0.999 143 I CA -0.284 61.029 61.300 0.022 0.000 1.310 143 I CB 0.585 38.596 38.000 0.019 0.000 1.404 143 I HN 0.481 8.691 8.210 -0.000 0.000 0.496 144 V N 0.000 119.921 119.914 0.012 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.304 62.300 0.006 0.000 1.235 144 V CB 0.000 31.826 31.823 0.006 0.000 1.184 144 V HN 0.000 8.190 8.190 -0.000 0.000 0.556