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 1d5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQSPT 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 P HA 0.000 4.423 4.420 0.005 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 2 K N 1.657 122.064 120.400 0.012 0.000 2.168 2 K HA 0.270 4.597 4.320 0.013 0.000 0.258 2 K C -0.485 176.125 176.600 0.017 0.000 1.010 2 K CA -1.143 55.154 56.287 0.016 0.000 0.929 2 K CB -0.462 32.051 32.500 0.022 0.000 0.998 2 K HN 0.085 8.344 8.250 0.016 0.000 0.479 3 P HA -0.101 4.325 4.420 0.010 0.000 0.215 3 P C 0.484 177.806 177.300 0.036 0.000 1.157 3 P CA 0.712 63.825 63.100 0.022 0.000 0.859 3 P CB 0.148 31.864 31.700 0.026 0.000 0.786 4 G N -1.539 107.289 108.800 0.046 0.000 3.541 4 G HA2 -0.021 4.125 3.960 0.072 0.000 0.253 4 G HA3 -0.021 3.970 3.960 0.052 0.000 0.253 4 G C -1.739 173.204 174.900 0.071 0.000 1.017 4 G CA -1.033 44.102 45.100 0.060 0.000 1.832 4 G HN -0.088 8.226 8.290 0.040 0.000 0.649 5 D N 0.609 121.063 120.400 0.090 0.000 2.313 5 D HA 0.047 4.735 4.640 0.079 0.000 0.247 5 D C -0.897 175.513 176.300 0.184 0.000 1.094 5 D CA -0.082 53.982 54.000 0.107 0.000 0.925 5 D CB 2.639 43.486 40.800 0.079 0.000 1.188 5 D HN -0.600 7.748 8.370 0.078 0.069 0.430 6 I N 2.167 122.819 120.570 0.136 0.000 2.342 6 I HA 0.459 4.849 4.170 0.052 -0.189 0.291 6 I C -0.036 176.190 176.117 0.182 0.000 1.010 6 I CA 0.003 61.362 61.300 0.098 0.000 1.308 6 I CB 0.634 38.651 38.000 0.028 0.000 1.400 6 I HN 0.091 8.359 8.210 0.097 0.000 0.488 7 F N 5.649 125.591 119.950 -0.013 0.000 2.629 7 F HA 0.561 5.082 4.527 -0.008 0.000 0.316 7 F C -2.475 173.318 175.800 -0.011 0.000 1.081 7 F CA -2.284 55.707 58.000 -0.014 0.000 0.954 7 F CB 3.146 42.132 39.000 -0.024 0.000 1.337 7 F HN 0.752 8.873 8.300 -0.299 0.000 0.474 8 E N 0.273 120.534 120.200 0.102 0.000 2.195 8 E HA 0.610 5.020 4.350 -0.133 -0.139 0.271 8 E C -1.291 175.356 176.600 0.078 0.000 0.923 8 E CA -1.634 54.767 56.400 0.002 0.000 0.790 8 E CB 2.798 32.514 29.700 0.026 0.000 1.155 8 E HN 0.010 8.495 8.360 0.209 0.000 0.402 9 V N 3.913 123.824 119.914 -0.006 0.000 2.472 9 V HA 0.130 4.283 4.120 0.055 0.000 0.290 9 V C -1.125 174.901 176.094 -0.114 0.000 1.037 9 V CA -0.887 61.413 62.300 -0.001 0.000 0.908 9 V CB 2.178 34.006 31.823 0.009 0.000 0.985 9 V HN 0.550 8.694 8.190 -0.076 0.000 0.454 10 E N 6.255 126.360 120.200 -0.158 0.000 2.207 10 E HA 0.413 4.533 4.350 -0.620 -0.142 0.250 10 E C -1.625 174.848 176.600 -0.211 0.000 0.890 10 E CA -0.685 55.508 56.400 -0.345 0.000 0.749 10 E CB 1.256 30.775 29.700 -0.303 0.000 1.193 10 E HN 0.261 8.572 8.360 -0.081 0.000 0.423 11 L N 3.830 124.939 121.223 -0.191 0.000 2.194 11 L HA 0.384 4.678 4.340 -0.077 0.000 0.248 11 L C -2.580 174.248 176.870 -0.069 0.000 1.071 11 L CA -1.525 53.258 54.840 -0.094 0.000 0.901 11 L CB 4.328 46.355 42.059 -0.053 0.000 1.497 11 L HN 0.560 8.644 8.230 -0.244 0.000 0.442 12 A N -2.087 120.716 122.820 -0.030 0.000 2.581 12 A HA 0.269 4.672 4.320 -0.001 -0.084 0.290 12 A C -2.173 175.410 177.584 -0.002 0.000 1.119 12 A CA -1.156 50.877 52.037 -0.008 0.000 0.670 12 A CB 2.627 21.628 19.000 0.002 0.000 1.280 12 A HN -0.110 8.025 8.150 -0.025 0.000 0.425 13 K N 0.376 120.779 120.400 0.005 0.000 2.412 13 K HA -0.181 4.301 4.320 0.004 -0.159 0.284 13 K C -0.298 176.305 176.600 0.004 0.000 1.046 13 K CA 0.265 56.555 56.287 0.005 0.000 0.999 13 K CB 0.236 32.741 32.500 0.008 0.000 0.941 13 K HN 0.026 8.282 8.250 0.010 0.000 0.474 14 N N 6.244 124.945 118.700 0.003 0.000 3.261 14 N HA 0.045 4.786 4.740 0.003 0.000 0.217 14 N C 0.953 176.465 175.510 0.003 0.000 1.152 14 N CA 0.433 53.484 53.050 0.002 0.000 1.153 14 N CB -0.246 38.242 38.487 0.001 0.000 1.474 14 N HN 0.281 8.663 8.380 0.003 0.000 0.577 15 D N -0.031 120.371 120.400 0.004 0.000 2.106 15 D HA -0.027 4.615 4.640 0.004 0.000 0.203 15 D C -0.036 176.267 176.300 0.005 0.000 0.977 15 D CA 2.357 56.359 54.000 0.004 0.000 0.844 15 D CB 0.689 41.492 40.800 0.005 0.000 1.002 15 D HN 0.015 8.387 8.370 0.003 0.000 0.461 16 N N -4.587 114.116 118.700 0.006 0.000 3.628 16 N HA 0.195 4.938 4.740 0.006 0.000 0.321 16 N C -0.848 174.666 175.510 0.006 0.000 1.482 16 N CA -0.438 52.615 53.050 0.006 0.000 0.637 16 N CB 1.176 39.667 38.487 0.006 0.000 3.164 16 N HN -0.398 7.985 8.380 0.006 0.000 0.551 17 S N 0.424 116.128 115.700 0.007 0.000 2.291 17 S HA -0.046 4.428 4.470 0.006 0.000 0.185 17 S C 1.164 175.769 174.600 0.007 0.000 0.996 17 S CA 2.438 60.642 58.200 0.007 0.000 0.997 17 S CB 0.484 63.689 63.200 0.008 0.000 0.899 17 S HN 0.059 8.373 8.310 0.007 0.000 0.493 18 L N -1.638 119.591 121.223 0.010 0.000 2.471 18 L HA 0.151 4.497 4.340 0.010 0.000 0.186 18 L C 0.300 177.178 176.870 0.015 0.000 1.191 18 L CA 0.323 55.170 54.840 0.012 0.000 0.835 18 L CB 0.684 42.751 42.059 0.014 0.000 1.092 18 L HN -0.428 7.808 8.230 0.010 0.000 0.495 19 G N -3.659 105.151 108.800 0.017 0.000 2.526 19 G HA2 -0.323 3.647 3.960 0.018 0.000 0.225 19 G HA3 -0.323 3.647 3.960 0.017 0.000 0.225 19 G C -1.593 173.321 174.900 0.023 0.000 1.120 19 G CA -0.630 44.481 45.100 0.018 0.000 0.904 19 G HN -0.021 8.280 8.290 0.017 0.000 0.498 20 I N -1.444 119.142 120.570 0.026 0.000 3.006 20 I HA 0.288 4.477 4.170 0.032 0.000 0.306 20 I C -2.816 173.323 176.117 0.037 0.000 1.250 20 I CA -1.285 60.034 61.300 0.032 0.000 0.996 20 I CB 3.846 41.865 38.000 0.032 0.000 1.261 20 I HN -0.432 7.793 8.210 0.025 0.000 0.442 21 S N 3.122 118.847 115.700 0.041 0.000 2.566 21 S HA 0.440 4.943 4.470 0.055 0.000 0.298 21 S C -1.839 172.795 174.600 0.058 0.000 1.083 21 S CA -1.556 56.673 58.200 0.049 0.000 0.978 21 S CB 2.263 65.488 63.200 0.042 0.000 1.073 21 S HN 0.458 8.791 8.310 0.039 0.000 0.491 22 V N 2.826 122.784 119.914 0.073 0.000 2.864 22 V HA 0.798 5.113 4.120 0.067 -0.154 0.314 22 V C -0.864 175.253 176.094 0.038 0.000 1.073 22 V CA -1.543 60.801 62.300 0.072 0.000 0.956 22 V CB 4.128 36.023 31.823 0.120 0.000 1.023 22 V HN 0.245 8.485 8.190 0.084 0.000 0.435 23 T N 5.201 119.759 114.554 0.007 0.000 2.916 23 T HA 0.284 4.597 4.350 -0.062 0.000 0.298 23 T C -0.578 174.056 174.700 -0.111 0.000 1.031 23 T CA -1.444 60.631 62.100 -0.042 0.000 0.993 23 T CB 2.043 70.909 68.868 -0.005 0.000 1.045 23 T HN 0.636 8.902 8.240 0.044 0.000 0.454 24 G N 6.459 115.150 108.800 -0.182 0.000 2.509 24 G HA2 -0.363 3.498 3.960 -0.164 0.000 0.259 24 G HA3 -0.363 3.504 3.960 -0.154 0.000 0.259 24 G C -0.741 173.956 174.900 -0.339 0.000 1.169 24 G CA -0.262 44.717 45.100 -0.201 0.000 0.953 24 G HN 0.176 8.372 8.290 -0.157 0.000 0.563 25 G N 0.207 108.887 108.800 -0.200 0.000 2.132 25 G HA2 -0.348 3.775 3.960 -0.063 0.000 0.228 25 G HA3 -0.348 3.462 3.960 -0.251 0.000 0.228 25 G C -0.259 174.607 174.900 -0.056 0.000 1.000 25 G CA 0.197 45.205 45.100 -0.154 0.000 0.693 25 G HN -0.119 8.094 8.290 -0.127 0.000 0.515 26 V N -2.490 117.406 119.914 -0.031 0.000 3.541 26 V HA -0.117 4.134 4.120 0.096 -0.073 0.147 26 V C 0.642 176.756 176.094 0.035 0.000 1.193 26 V CA 0.336 62.657 62.300 0.034 0.000 1.426 26 V CB 0.296 32.136 31.823 0.028 0.000 1.157 26 V HN -0.794 7.359 8.190 -0.062 0.000 0.420 27 N N -4.307 114.408 118.700 0.024 0.000 2.135 27 N HA -0.168 4.591 4.740 0.031 0.000 0.186 27 N C 0.270 175.793 175.510 0.022 0.000 1.027 27 N CA 2.210 55.275 53.050 0.024 0.000 0.849 27 N CB -0.385 38.113 38.487 0.019 0.000 1.002 27 N HN 0.075 8.466 8.380 0.019 0.000 0.425 28 T N -4.914 109.647 114.554 0.012 0.000 2.838 28 T HA 0.266 4.627 4.350 0.018 0.000 0.292 28 T C -1.563 173.132 174.700 -0.007 0.000 1.113 28 T CA -1.359 60.747 62.100 0.011 0.000 1.008 28 T CB 2.161 71.039 68.868 0.016 0.000 1.259 28 T HN -0.698 7.545 8.240 0.005 0.000 0.520 29 S N 0.944 116.634 115.700 -0.017 0.000 5.096 29 S HA 0.133 4.574 4.470 -0.047 0.000 0.162 29 S C 0.061 174.633 174.600 -0.046 0.000 1.106 29 S CA 1.351 59.528 58.200 -0.039 0.000 1.330 29 S CB 0.943 64.117 63.200 -0.044 0.000 1.881 29 S HN 0.063 8.366 8.310 -0.011 0.000 0.584 30 V N 1.616 121.513 119.914 -0.028 0.000 2.403 30 V HA 0.058 4.155 4.120 -0.038 0.000 0.239 30 V C 0.589 176.658 176.094 -0.042 0.000 1.041 30 V CA 2.322 64.613 62.300 -0.014 0.000 1.051 30 V CB 1.093 32.957 31.823 0.069 0.000 0.704 30 V HN -0.414 7.767 8.190 -0.016 0.000 0.472 31 R N -2.023 118.422 120.500 -0.092 0.000 3.757 31 R HA 0.226 4.515 4.340 -0.084 0.000 0.109 31 R C -0.816 175.414 176.300 -0.116 0.000 1.342 31 R CA 0.400 56.402 56.100 -0.163 0.000 1.027 31 R CB 1.700 31.796 30.300 -0.340 0.000 1.038 31 R HN -0.071 8.144 8.270 -0.091 0.000 0.403 32 H N -0.683 118.398 119.070 0.019 0.000 2.474 32 H HA 0.445 5.008 4.556 0.012 0.000 0.250 32 H C -0.887 174.451 175.328 0.016 0.000 1.307 32 H CA -1.615 54.442 56.048 0.014 0.000 1.058 32 H CB -0.808 28.961 29.762 0.012 0.000 1.693 32 H HN 0.121 7.938 8.280 -0.773 0.000 0.552 33 G N -0.943 107.879 108.800 0.036 0.000 2.358 33 G HA2 -0.252 3.727 3.960 0.032 0.000 0.198 33 G HA3 -0.252 3.742 3.960 0.055 0.000 0.198 33 G C -1.960 172.933 174.900 -0.013 0.000 1.220 33 G CA -0.345 44.772 45.100 0.028 0.000 1.187 33 G HN -0.747 7.481 8.290 0.003 0.064 0.544 34 G N -1.500 107.301 108.800 0.002 0.000 2.712 34 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.686 34 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.686 34 G C -1.847 173.074 174.900 0.035 0.000 1.181 34 G CA -0.543 44.559 45.100 0.004 0.000 0.762 34 G HN -0.026 8.278 8.290 0.023 0.000 0.641 35 I N -0.041 120.556 120.570 0.045 0.000 2.785 35 I HA 0.378 4.573 4.170 0.042 0.000 0.302 35 I C -1.987 174.188 176.117 0.096 0.000 1.069 35 I CA -2.339 58.995 61.300 0.055 0.000 1.045 35 I CB 3.035 41.063 38.000 0.047 0.000 1.236 35 I HN 0.089 8.312 8.210 0.022 0.000 0.429 36 Y N 3.180 123.447 120.300 -0.055 0.000 2.462 36 Y HA 0.334 4.991 4.550 -0.026 -0.123 0.346 36 Y C -0.926 174.959 175.900 -0.025 0.000 0.976 36 Y CA -1.545 56.532 58.100 -0.038 0.000 1.044 36 Y CB 4.198 42.628 38.460 -0.049 0.000 1.230 36 Y HN -0.338 8.027 8.280 0.142 0.000 0.455 37 V N 4.173 124.083 119.914 -0.007 0.000 2.521 37 V HA -0.147 4.118 4.120 0.043 -0.119 0.286 37 V C 0.078 176.242 176.094 0.116 0.000 1.034 37 V CA 1.464 63.787 62.300 0.038 0.000 1.045 37 V CB -0.374 31.444 31.823 -0.009 0.000 0.974 37 V HN 0.356 8.388 8.190 -0.264 0.000 0.480 38 K N 10.220 130.670 120.400 0.083 0.000 2.020 38 K HA -0.136 4.234 4.320 0.083 0.000 0.206 38 K C -1.029 175.598 176.600 0.046 0.000 1.038 38 K CA 1.242 57.570 56.287 0.067 0.000 0.947 38 K CB 1.318 33.846 32.500 0.047 0.000 0.744 38 K HN 0.879 9.051 8.250 0.066 0.117 0.442 39 A N -4.031 118.811 122.820 0.037 0.000 2.566 39 A HA 0.186 4.519 4.320 0.022 0.000 0.290 39 A C -2.539 175.065 177.584 0.032 0.000 1.071 39 A CA -0.452 51.601 52.037 0.027 0.000 0.658 39 A CB 2.540 21.551 19.000 0.018 0.000 1.285 39 A HN -0.613 7.562 8.150 0.041 0.000 0.427 40 V N 0.556 120.490 119.914 0.034 0.000 2.509 40 V HA 0.011 4.154 4.120 0.037 0.000 0.284 40 V C -0.861 175.250 176.094 0.028 0.000 1.047 40 V CA -0.657 61.665 62.300 0.036 0.000 0.952 40 V CB 0.747 32.598 31.823 0.047 0.000 0.988 40 V HN 0.121 8.330 8.190 0.031 0.000 0.469 41 I N 8.155 128.741 120.570 0.026 0.000 2.396 41 I HA 0.224 4.406 4.170 0.020 0.000 0.289 41 I C -0.590 175.539 176.117 0.019 0.000 1.056 41 I CA -3.608 57.705 61.300 0.021 0.000 1.365 41 I CB -0.246 37.766 38.000 0.020 0.000 1.407 41 I HN 0.158 8.284 8.210 0.027 0.100 0.509 42 P HA 0.212 4.715 4.420 0.017 -0.073 0.225 42 P C -1.421 175.887 177.300 0.013 0.000 1.813 42 P CA -0.144 62.965 63.100 0.015 0.000 1.013 42 P CB -1.315 30.393 31.700 0.014 0.000 1.961 43 Q N -2.566 117.241 119.800 0.013 0.000 2.040 43 Q HA 0.144 4.489 4.340 0.009 0.000 0.212 43 Q C -0.654 175.352 176.000 0.010 0.000 0.766 43 Q CA -0.130 55.679 55.803 0.010 0.000 0.967 43 Q CB 3.044 31.788 28.738 0.010 0.000 1.202 43 Q HN 0.369 8.575 8.270 0.015 0.073 0.446 44 G N -1.780 107.027 108.800 0.011 0.000 3.021 44 G HA2 0.324 4.289 3.960 0.008 0.000 0.290 44 G HA3 0.324 4.291 3.960 0.011 0.000 0.290 44 G C -1.602 173.304 174.900 0.010 0.000 1.291 44 G CA -0.299 44.807 45.100 0.010 0.000 0.834 44 G HN -0.869 7.429 8.290 0.013 0.000 0.564 45 A N 0.244 123.069 122.820 0.009 0.000 1.933 45 A HA -0.286 4.037 4.320 0.005 0.000 0.218 45 A C 1.461 179.052 177.584 0.010 0.000 1.175 45 A CA 2.834 54.876 52.037 0.007 0.000 0.628 45 A CB -0.137 18.866 19.000 0.005 0.000 0.814 45 A HN 0.477 8.632 8.150 0.008 0.000 0.444 46 A N -2.162 120.667 122.820 0.016 0.000 1.902 46 A HA -0.373 3.960 4.320 0.023 0.000 0.217 46 A C 1.521 179.119 177.584 0.024 0.000 1.181 46 A CA 3.221 55.271 52.037 0.023 0.000 0.623 46 A CB -0.892 18.126 19.000 0.030 0.000 0.818 46 A HN -0.359 7.801 8.150 0.016 0.000 0.443 47 E N -2.871 117.342 120.200 0.022 0.000 2.015 47 E HA -0.342 4.024 4.350 0.026 0.000 0.191 47 E C 1.379 177.987 176.600 0.012 0.000 0.991 47 E CA 2.359 58.771 56.400 0.020 0.000 0.802 47 E CB -0.200 29.511 29.700 0.019 0.000 0.759 47 E HN -0.236 8.136 8.360 0.021 0.000 0.447 48 S N -2.533 113.172 115.700 0.009 0.000 2.351 48 S HA -0.238 4.235 4.470 0.004 0.000 0.220 48 S C 1.812 176.412 174.600 -0.000 0.000 1.035 48 S CA 2.370 60.573 58.200 0.004 0.000 1.031 48 S CB 0.403 63.605 63.200 0.003 0.000 0.928 48 S HN -0.488 7.828 8.310 0.010 0.000 0.433 49 D N -0.706 119.693 120.400 -0.001 0.000 2.183 49 D HA 0.056 4.691 4.640 -0.009 0.000 0.205 49 D C -0.519 175.774 176.300 -0.012 0.000 0.962 49 D CA 0.128 54.123 54.000 -0.007 0.000 0.849 49 D CB 0.980 41.776 40.800 -0.006 0.000 0.978 49 D HN -0.349 8.022 8.370 0.002 0.000 0.488 50 G N -1.302 107.494 108.800 -0.008 0.000 2.897 50 G HA2 -0.314 3.787 3.960 -0.006 0.000 0.436 50 G HA3 -0.314 3.630 3.960 -0.027 0.000 0.436 50 G C -0.424 174.460 174.900 -0.028 0.000 1.079 50 G CA -0.107 44.982 45.100 -0.017 0.000 1.090 50 G HN -0.699 7.592 8.290 0.001 0.000 0.480 51 R N 1.511 122.007 120.500 -0.006 0.000 2.716 51 R HA 0.293 4.629 4.340 -0.006 0.000 0.186 51 R C -0.861 175.473 176.300 0.057 0.000 0.830 51 R CA 0.067 56.181 56.100 0.023 0.000 1.059 51 R CB 2.607 32.939 30.300 0.053 0.000 1.531 51 R HN -0.274 8.001 8.270 0.009 0.000 0.633 52 I N -1.944 118.659 120.570 0.056 0.000 2.608 52 I HA 0.405 4.773 4.170 0.111 -0.131 0.295 52 I C -1.234 174.957 176.117 0.123 0.000 1.049 52 I CA -1.164 60.189 61.300 0.089 0.000 1.063 52 I CB 3.429 41.475 38.000 0.078 0.000 1.248 52 I HN -0.458 7.779 8.210 0.046 0.000 0.424 53 H N 2.930 122.016 119.070 0.027 0.000 3.043 53 H HA 0.383 4.948 4.556 0.014 0.000 0.302 53 H C -1.785 173.547 175.328 0.006 0.000 1.506 53 H CA -2.688 53.368 56.048 0.014 0.000 1.282 53 H CB 2.452 32.220 29.762 0.010 0.000 1.914 53 H HN 0.664 9.495 8.280 0.265 -0.392 0.625 54 K N -0.123 120.245 120.400 -0.054 0.000 2.484 54 K HA -0.441 3.870 4.320 -0.015 0.000 0.280 54 K C 0.609 177.142 176.600 -0.113 0.000 1.013 54 K CA 1.835 58.059 56.287 -0.106 0.000 1.029 54 K CB -0.012 32.405 32.500 -0.139 0.000 0.902 54 K HN 0.289 8.478 8.250 -0.101 0.000 0.481 55 G N 6.113 114.904 108.800 -0.014 0.000 2.162 55 G HA2 -0.415 3.616 3.960 0.118 0.000 0.260 55 G HA3 -0.415 3.581 3.960 0.060 0.000 0.260 55 G C -0.153 174.589 174.900 -0.263 0.000 0.976 55 G CA 0.157 45.247 45.100 -0.016 0.000 0.655 55 G HN 0.138 8.444 8.290 0.027 0.000 0.533 56 D N 1.479 121.784 120.400 -0.158 0.000 2.357 56 D HA 0.062 4.703 4.640 -0.134 -0.082 0.242 56 D C -1.098 174.972 176.300 -0.383 0.000 1.153 56 D CA 1.240 55.141 54.000 -0.165 0.000 0.918 56 D CB 0.939 41.756 40.800 0.029 0.000 1.181 56 D HN -0.745 7.552 8.370 -0.035 0.051 0.435 57 R N -2.314 117.997 120.500 -0.314 0.000 2.670 57 R HA 0.663 4.916 4.340 -0.383 -0.143 0.289 57 R C -0.674 175.512 176.300 -0.189 0.000 0.965 57 R CA -1.509 54.400 56.100 -0.318 0.000 0.899 57 R CB 3.270 33.401 30.300 -0.283 0.000 1.173 57 R HN 0.355 8.505 8.270 -0.200 0.000 0.456 58 V N -1.210 118.623 119.914 -0.135 0.000 2.713 58 V HA 0.337 4.365 4.120 -0.154 0.000 0.307 58 V C -1.643 174.402 176.094 -0.083 0.000 1.052 58 V CA -1.000 61.233 62.300 -0.112 0.000 0.967 58 V CB 1.212 32.991 31.823 -0.072 0.000 1.019 58 V HN -0.313 7.808 8.190 -0.114 0.000 0.459 59 L N 2.511 123.685 121.223 -0.081 0.000 3.635 59 L HA 0.335 4.660 4.340 -0.024 0.000 0.185 59 L C -0.119 176.737 176.870 -0.024 0.000 1.293 59 L CA 0.139 54.953 54.840 -0.044 0.000 1.200 59 L CB 1.494 43.524 42.059 -0.048 0.000 1.655 59 L HN 0.580 8.744 8.230 -0.109 0.000 0.762 60 A N -2.743 120.059 122.820 -0.030 0.000 2.303 60 A HA 0.373 4.809 4.320 0.002 -0.115 0.317 60 A C -1.255 176.323 177.584 -0.009 0.000 1.149 60 A CA -1.210 50.820 52.037 -0.011 0.000 0.822 60 A CB 1.925 20.922 19.000 -0.006 0.000 1.131 60 A HN -0.600 7.519 8.150 -0.051 0.000 0.493 61 V N 2.153 122.069 119.914 0.004 0.000 2.293 61 V HA 0.111 4.239 4.120 0.012 0.000 0.275 61 V C -0.151 175.953 176.094 0.016 0.000 1.021 61 V CA -1.445 60.861 62.300 0.011 0.000 0.815 61 V CB -0.351 31.479 31.823 0.011 0.000 1.025 61 V HN 0.226 8.419 8.190 0.006 0.000 0.448 62 N N 8.016 126.737 118.700 0.035 0.000 2.681 62 N HA -0.380 4.450 4.740 0.073 -0.046 0.259 62 N C 0.342 175.849 175.510 -0.004 0.000 1.066 62 N CA 1.012 54.078 53.050 0.028 0.000 0.717 62 N CB -0.445 38.046 38.487 0.008 0.000 0.885 62 N HN 0.429 8.841 8.380 0.052 0.000 0.547 63 G N -2.907 105.897 108.800 0.008 0.000 2.458 63 G HA2 -0.423 3.541 3.960 0.006 0.000 0.237 63 G HA3 -0.423 3.529 3.960 -0.013 0.000 0.237 63 G C -0.659 174.240 174.900 -0.000 0.000 1.113 63 G CA 0.541 45.640 45.100 -0.001 0.000 0.655 63 G HN 0.330 8.636 8.290 0.028 0.000 0.513 64 V N 2.855 122.769 119.914 -0.000 0.000 2.461 64 V HA -0.042 4.079 4.120 0.000 0.000 0.275 64 V C -0.513 175.585 176.094 0.008 0.000 1.047 64 V CA -0.497 61.804 62.300 0.002 0.000 0.955 64 V CB 0.892 32.715 31.823 0.000 0.000 0.988 64 V HN -0.807 7.288 8.190 -0.001 0.094 0.471 65 S N 5.987 121.694 115.700 0.011 0.000 2.481 65 S HA 0.099 4.582 4.470 0.023 0.000 0.276 65 S C -0.044 174.572 174.600 0.028 0.000 1.247 65 S CA -0.360 57.853 58.200 0.022 0.000 1.053 65 S CB 0.418 63.634 63.200 0.026 0.000 0.925 65 S HN 0.280 8.595 8.310 0.008 0.000 0.491 66 L N 9.630 130.874 121.223 0.036 0.000 2.423 66 L HA 0.047 4.407 4.340 0.032 0.000 0.249 66 L C -0.984 175.923 176.870 0.062 0.000 1.276 66 L CA -0.897 53.967 54.840 0.040 0.000 1.199 66 L CB -1.189 40.890 42.059 0.035 0.000 1.407 66 L HN 0.578 8.828 8.230 0.033 0.000 0.410 67 E N 3.314 123.549 120.200 0.059 0.000 2.059 67 E HA -0.188 4.240 4.350 0.131 0.000 0.262 67 E C 0.895 177.532 176.600 0.062 0.000 1.230 67 E CA 0.456 56.900 56.400 0.073 0.000 0.951 67 E CB -0.741 28.976 29.700 0.029 0.000 1.038 67 E HN -0.454 7.881 8.360 0.040 0.049 0.425 68 G N 3.740 112.587 108.800 0.079 0.000 2.137 68 G HA2 -0.423 3.578 3.960 0.068 0.000 0.237 68 G HA3 -0.423 3.568 3.960 0.051 0.000 0.237 68 G C -0.981 173.948 174.900 0.048 0.000 1.002 68 G CA -0.281 44.856 45.100 0.061 0.000 0.702 68 G HN 0.285 8.639 8.290 0.107 0.000 0.515 69 A N 1.343 124.192 122.820 0.049 0.000 2.401 69 A HA 0.176 4.520 4.320 0.039 0.000 0.259 69 A C -0.668 176.949 177.584 0.056 0.000 1.103 69 A CA 0.036 52.101 52.037 0.046 0.000 0.789 69 A CB 0.775 19.801 19.000 0.044 0.000 1.035 69 A HN -0.635 7.548 8.150 0.055 0.000 0.491 70 T N 0.809 115.396 114.554 0.056 0.000 2.788 70 T HA 0.128 4.768 4.350 0.076 -0.245 0.280 70 T C 1.072 175.845 174.700 0.121 0.000 0.984 70 T CA -1.869 60.277 62.100 0.076 0.000 0.972 70 T CB 1.357 70.262 68.868 0.060 0.000 1.039 70 T HN -0.247 8.020 8.240 0.045 0.000 0.530 71 H N 3.138 122.215 119.070 0.013 0.000 2.353 71 H HA -0.269 4.315 4.556 0.015 -0.019 0.300 71 H C 2.027 177.362 175.328 0.011 0.000 1.090 71 H CA 4.202 60.258 56.048 0.013 0.000 1.327 71 H CB 0.056 29.825 29.762 0.013 0.000 1.383 71 H HN 0.500 8.899 8.280 0.199 0.000 0.508 72 K N -1.389 118.994 120.400 -0.029 0.000 2.063 72 K HA -0.283 3.942 4.320 -0.160 0.000 0.208 72 K C 2.534 179.106 176.600 -0.047 0.000 1.048 72 K CA 2.905 59.145 56.287 -0.078 0.000 0.928 72 K CB -0.865 31.615 32.500 -0.033 0.000 0.713 72 K HN 0.335 8.613 8.250 0.046 0.000 0.442 73 Q N -1.418 118.381 119.800 -0.002 0.000 2.079 73 Q HA -0.230 4.108 4.340 -0.003 0.000 0.200 73 Q C 2.486 178.492 176.000 0.010 0.000 0.974 73 Q CA 2.813 58.620 55.803 0.006 0.000 0.840 73 Q CB -0.115 28.636 28.738 0.021 0.000 0.898 73 Q HN -0.644 7.553 8.270 0.020 0.086 0.430 74 A N 0.978 123.819 122.820 0.035 0.000 1.902 74 A HA -0.155 4.190 4.320 0.042 0.000 0.217 74 A C 2.367 179.961 177.584 0.016 0.000 1.181 74 A CA 2.974 55.042 52.037 0.052 0.000 0.623 74 A CB -0.410 18.670 19.000 0.134 0.000 0.818 74 A HN 0.230 8.415 8.150 0.059 0.000 0.443 75 V N -1.432 118.450 119.914 -0.054 0.000 2.379 75 V HA -0.592 3.499 4.120 -0.049 0.000 0.245 75 V C 1.691 177.751 176.094 -0.057 0.000 1.044 75 V CA 4.510 66.754 62.300 -0.094 0.000 1.036 75 V CB -0.066 31.610 31.823 -0.245 0.000 0.664 75 V HN 0.155 8.286 8.190 -0.098 0.000 0.453 76 E N -0.129 120.040 120.200 -0.052 0.000 2.077 76 E HA -0.376 3.954 4.350 -0.034 0.000 0.193 76 E C 1.918 178.508 176.600 -0.016 0.000 0.989 76 E CA 3.489 59.870 56.400 -0.032 0.000 0.800 76 E CB 0.071 29.754 29.700 -0.028 0.000 0.746 76 E HN -0.030 8.293 8.360 -0.062 0.000 0.452 77 T N -3.898 110.651 114.554 -0.008 0.000 3.035 77 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 77 T C 0.972 175.674 174.700 0.003 0.000 1.109 77 T CA 2.669 64.769 62.100 0.000 0.000 1.119 77 T CB 0.046 68.918 68.868 0.006 0.000 0.900 77 T HN -0.316 7.920 8.240 -0.008 0.000 0.503 78 L N -1.327 119.897 121.223 0.001 0.000 2.162 78 L HA -0.167 4.178 4.340 0.009 0.000 0.205 78 L C 1.090 177.961 176.870 0.002 0.000 1.086 78 L CA 2.053 56.895 54.840 0.005 0.000 0.778 78 L CB 0.185 42.248 42.059 0.008 0.000 0.928 78 L HN -0.871 7.210 8.230 -0.004 0.147 0.446 79 R N -4.022 116.475 120.500 -0.005 0.000 2.173 79 R HA -0.145 4.195 4.340 -0.001 0.000 0.208 79 R C 1.749 178.048 176.300 -0.003 0.000 1.035 79 R CA 1.823 57.920 56.100 -0.005 0.000 1.004 79 R CB 0.605 30.899 30.300 -0.011 0.000 0.917 79 R HN -0.524 7.739 8.270 -0.011 0.000 0.462 80 N N 0.810 119.508 118.700 -0.003 0.000 3.254 80 N HA 0.017 4.756 4.740 -0.001 0.000 0.308 80 N C -0.033 175.479 175.510 0.003 0.000 1.281 80 N CA 0.480 53.529 53.050 -0.001 0.000 1.212 80 N CB -1.617 36.868 38.487 -0.003 0.000 1.478 80 N HN -0.195 8.182 8.380 -0.005 0.000 0.548 81 T N -0.556 114.002 114.554 0.006 0.000 3.610 81 T HA 0.118 4.475 4.350 0.012 0.000 0.209 81 T C 0.874 175.581 174.700 0.011 0.000 0.889 81 T CA -0.382 61.725 62.100 0.011 0.000 1.469 81 T CB 1.323 70.199 68.868 0.014 0.000 1.557 81 T HN -0.276 7.893 8.240 0.005 0.073 0.431 82 G N 1.686 110.493 108.800 0.011 0.000 2.541 82 G HA2 -0.226 3.739 3.960 0.009 0.000 0.208 82 G HA3 -0.226 3.741 3.960 0.012 0.000 0.208 82 G C -0.271 174.639 174.900 0.016 0.000 1.191 82 G CA -0.086 45.021 45.100 0.012 0.000 1.217 82 G HN -0.205 8.091 8.290 0.011 0.000 0.566 83 Q N 2.008 121.820 119.800 0.019 0.000 2.061 83 Q HA -0.108 4.242 4.340 0.016 0.000 0.195 83 Q C -0.576 175.442 176.000 0.029 0.000 0.967 83 Q CA 1.814 57.630 55.803 0.021 0.000 0.829 83 Q CB 0.406 29.157 28.738 0.021 0.000 0.900 83 Q HN 0.140 8.421 8.270 0.019 0.000 0.450 84 V N -3.432 116.509 119.914 0.046 0.000 2.612 84 V HA 0.066 4.215 4.120 0.047 0.000 0.301 84 V C -0.976 175.168 176.094 0.083 0.000 1.046 84 V CA -1.385 60.958 62.300 0.072 0.000 0.946 84 V CB 1.944 33.839 31.823 0.121 0.000 1.003 84 V HN -0.578 7.639 8.190 0.045 0.000 0.459 85 V N 8.997 128.942 119.914 0.052 0.000 2.349 85 V HA 0.259 4.413 4.120 0.057 0.000 0.284 85 V C -1.896 174.180 176.094 -0.030 0.000 1.014 85 V CA -0.842 61.474 62.300 0.025 0.000 0.826 85 V CB 1.112 32.928 31.823 -0.013 0.000 1.009 85 V HN 0.791 8.888 8.190 0.010 0.099 0.431 86 H N 7.851 126.917 119.070 -0.006 0.000 2.539 86 H HA 0.800 5.541 4.556 -0.007 -0.189 0.332 86 H C -0.592 174.723 175.328 -0.021 0.000 1.031 86 H CA -0.834 55.208 56.048 -0.010 0.000 1.206 86 H CB 1.475 31.233 29.762 -0.007 0.000 1.446 86 H HN 0.487 8.894 8.280 0.212 0.000 0.496 87 L N -1.027 120.219 121.223 0.038 0.000 2.491 87 L HA 0.755 5.206 4.340 0.016 -0.101 0.254 87 L C -2.926 173.904 176.870 -0.066 0.000 1.048 87 L CA -1.309 53.526 54.840 -0.010 0.000 0.855 87 L CB 4.133 46.169 42.059 -0.038 0.000 1.466 87 L HN 0.200 8.423 8.230 -0.011 0.000 0.409 88 L N -1.617 119.546 121.223 -0.101 0.000 2.365 88 L HA 0.791 5.155 4.340 -0.225 -0.160 0.273 88 L C -1.384 175.331 176.870 -0.259 0.000 1.000 88 L CA -0.855 53.881 54.840 -0.173 0.000 0.819 88 L CB 3.028 45.027 42.059 -0.101 0.000 1.284 88 L HN 0.193 8.378 8.230 -0.075 0.000 0.418 89 L N 1.030 121.959 121.223 -0.490 0.000 2.333 89 L HA 0.605 4.846 4.340 -0.326 -0.096 0.263 89 L C -1.761 174.829 176.870 -0.465 0.000 1.014 89 L CA -1.077 53.438 54.840 -0.542 0.000 0.820 89 L CB 4.018 45.573 42.059 -0.841 0.000 1.352 89 L HN 1.141 8.977 8.230 -0.657 0.000 0.421 90 E N 0.324 120.382 120.200 -0.237 0.000 2.171 90 E HA 0.423 4.915 4.350 -0.022 -0.154 0.271 90 E C -1.422 175.187 176.600 0.014 0.000 0.916 90 E CA -2.091 54.263 56.400 -0.076 0.000 0.774 90 E CB 3.604 33.275 29.700 -0.049 0.000 1.128 90 E HN 0.824 8.940 8.360 -0.215 0.116 0.403 91 K N 6.508 127.018 120.400 0.183 0.000 2.401 91 K HA -0.127 4.344 4.320 0.250 0.000 0.278 91 K C 0.573 177.226 176.600 0.087 0.000 1.018 91 K CA -0.027 56.381 56.287 0.203 0.000 0.981 91 K CB 0.598 33.217 32.500 0.199 0.000 0.933 91 K HN 0.235 8.517 8.250 0.233 0.108 0.477 92 G N 5.299 114.145 108.800 0.077 0.000 2.629 92 G HA2 0.029 3.976 3.960 -0.021 0.000 0.213 92 G HA3 0.029 4.141 3.960 0.021 -0.139 0.213 92 G C -0.413 174.536 174.900 0.081 0.000 1.425 92 G CA 0.930 46.052 45.100 0.035 0.000 0.929 92 G HN 0.754 9.501 8.290 0.118 -0.386 0.527 93 Q N -0.678 119.192 119.800 0.116 0.000 2.207 93 Q HA 0.222 4.610 4.340 0.079 0.000 0.237 93 Q C -0.793 175.286 176.000 0.131 0.000 0.998 93 Q CA -1.048 54.816 55.803 0.103 0.000 0.951 93 Q CB 2.337 31.114 28.738 0.065 0.000 1.213 93 Q HN 0.277 8.640 8.270 0.156 0.000 0.499 94 S N 0.747 116.500 115.700 0.089 0.000 2.510 94 S HA 0.055 4.558 4.470 0.056 0.000 0.279 94 S C -0.534 174.126 174.600 0.100 0.000 1.284 94 S CA -0.912 57.331 58.200 0.072 0.000 1.059 94 S CB -0.507 62.718 63.200 0.042 0.000 0.901 94 S HN 0.210 8.560 8.310 0.067 0.000 0.491 95 P HA 0.041 4.570 4.420 0.182 0.000 0.213 95 P C -0.550 176.773 177.300 0.038 0.000 1.176 95 P CA 1.306 64.453 63.100 0.078 0.000 0.894 95 P CB 0.380 32.059 31.700 -0.036 0.000 0.771 96 T N 0.000 114.557 114.554 0.005 0.000 3.816 96 T HA 0.000 4.356 4.350 0.010 0.000 0.228 96 T CA 0.000 62.101 62.100 0.001 0.000 1.349 96 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 96 T HN 0.000 8.233 8.240 -0.012 0.000 0.658