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 1wj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNQN QTQHKQRPQA TAEQIRLAQM ISDHNDADFE EKVKQLIDIT DATA SEQUENCE GKNQDECVIA LHDCNGDVNR AINVLLEGNP DTHSWEMVGK KKGVSGQKSG DATA SEQUENCE PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.634 117.335 115.700 0.001 0.000 3.548 2 S HA 0.327 4.798 4.470 0.001 0.000 0.195 2 S C -0.367 174.233 174.600 0.001 0.000 1.432 2 S CA -0.669 57.532 58.200 0.001 0.000 1.087 2 S CB -1.272 61.928 63.200 0.001 0.000 1.337 2 S HN 0.186 8.496 8.310 0.001 0.000 0.505 3 S N 2.253 117.954 115.700 0.001 0.000 3.798 3 S HA 0.082 4.553 4.470 0.001 0.000 0.227 3 S C 1.283 175.883 174.600 0.001 0.000 1.126 3 S CA 0.303 58.504 58.200 0.001 0.000 1.030 3 S CB 1.055 64.255 63.200 0.001 0.000 1.189 3 S HN -0.123 8.133 8.310 0.001 0.055 0.464 4 G N 1.136 109.937 108.800 0.001 0.000 2.564 4 G HA2 0.038 3.999 3.960 0.001 0.000 0.212 4 G HA3 0.038 3.999 3.960 0.001 0.000 0.212 4 G C -0.419 174.482 174.900 0.001 0.000 1.199 4 G CA -0.325 44.776 45.100 0.001 0.000 0.832 4 G HN -0.417 7.874 8.290 0.001 0.000 0.565 5 S N 0.273 115.973 115.700 0.002 0.000 3.367 5 S HA -0.249 4.222 4.470 0.002 0.000 0.479 5 S C -1.194 173.408 174.600 0.002 0.000 0.735 5 S CA 0.187 58.389 58.200 0.002 0.000 1.365 5 S CB 0.196 63.397 63.200 0.002 0.000 1.037 5 S HN 0.051 8.361 8.310 0.002 0.000 0.752 6 S N 3.251 118.953 115.700 0.002 0.000 2.381 6 S HA 0.234 4.706 4.470 0.003 0.000 0.193 6 S C 0.332 174.934 174.600 0.003 0.000 1.287 6 S CA -0.014 58.187 58.200 0.002 0.000 1.199 6 S CB -0.046 63.155 63.200 0.002 0.000 1.214 6 S HN 0.118 8.429 8.310 0.002 0.000 0.444 7 G N 4.999 113.801 108.800 0.003 0.000 3.152 7 G HA2 0.053 4.015 3.960 0.003 0.000 0.157 7 G HA3 0.053 4.016 3.960 0.004 0.000 0.157 7 G C -0.296 174.607 174.900 0.004 0.000 1.786 7 G CA 0.410 45.513 45.100 0.004 0.000 1.055 7 G HN 0.268 8.560 8.290 0.003 0.000 0.528 8 N N -2.454 116.248 118.700 0.004 0.000 2.765 8 N HA -0.033 4.710 4.740 0.004 0.000 0.256 8 N C -0.861 174.652 175.510 0.005 0.000 0.985 8 N CA 0.135 53.187 53.050 0.005 0.000 0.980 8 N CB 0.699 39.188 38.487 0.004 0.000 1.701 8 N HN -0.108 8.275 8.380 0.005 0.000 0.683 9 Q N -0.584 119.219 119.800 0.006 0.000 2.593 9 Q HA 0.158 4.502 4.340 0.008 0.000 0.242 9 Q C -2.298 173.707 176.000 0.009 0.000 0.944 9 Q CA -0.386 55.421 55.803 0.008 0.000 1.041 9 Q CB 1.235 29.978 28.738 0.008 0.000 1.588 9 Q HN -0.248 8.026 8.270 0.006 0.000 0.464 10 N N 3.664 122.370 118.700 0.010 0.000 2.521 10 N HA 0.192 4.940 4.740 0.012 0.000 0.236 10 N C -1.271 174.248 175.510 0.016 0.000 1.067 10 N CA 0.548 53.606 53.050 0.012 0.000 0.939 10 N CB 0.016 38.510 38.487 0.011 0.000 1.201 10 N HN 0.315 8.701 8.380 0.010 0.000 0.511 11 Q N 1.935 121.745 119.800 0.018 0.000 2.295 11 Q HA 0.260 4.616 4.340 0.026 0.000 0.268 11 Q C -1.626 174.390 176.000 0.028 0.000 1.010 11 Q CA 0.168 55.985 55.803 0.023 0.000 0.856 11 Q CB 2.766 31.515 28.738 0.019 0.000 1.349 11 Q HN 0.013 8.293 8.270 0.016 0.000 0.412 12 T N 0.670 115.251 114.554 0.044 0.000 2.767 12 T HA 0.136 4.513 4.350 0.045 0.000 0.284 12 T C 0.071 174.809 174.700 0.063 0.000 0.973 12 T CA -0.839 61.299 62.100 0.065 0.000 0.996 12 T CB 0.988 69.917 68.868 0.101 0.000 0.927 12 T HN 0.234 8.503 8.240 0.048 0.000 0.456 13 Q N 6.541 126.341 119.800 0.001 0.000 2.337 13 Q HA -0.149 4.177 4.340 -0.024 0.000 0.255 13 Q C -0.727 175.170 176.000 -0.172 0.000 1.205 13 Q CA 1.032 56.793 55.803 -0.069 0.000 0.902 13 Q CB -0.189 28.481 28.738 -0.113 0.000 1.433 13 Q HN 0.542 8.805 8.270 -0.011 0.000 0.471 14 H N 2.323 121.397 119.070 0.006 0.000 1.868 14 H HA 0.029 4.588 4.556 0.006 0.000 0.128 14 H C -1.062 174.270 175.328 0.007 0.000 1.004 14 H CA 0.189 56.241 56.048 0.006 0.000 0.631 14 H CB 1.956 31.721 29.762 0.006 0.000 0.500 14 H HN 0.283 8.607 8.280 0.073 0.000 0.286 15 K N 1.580 122.064 120.400 0.140 0.000 2.469 15 K HA 0.403 4.766 4.320 0.073 0.000 0.254 15 K C -1.172 175.461 176.600 0.055 0.000 0.939 15 K CA -0.525 55.810 56.287 0.081 0.000 0.812 15 K CB 1.839 34.379 32.500 0.067 0.000 1.301 15 K HN -0.121 8.212 8.250 0.139 0.000 0.433 16 Q N 2.164 121.989 119.800 0.042 0.000 2.180 16 Q HA 0.100 4.460 4.340 0.033 0.000 0.241 16 Q C 0.179 176.200 176.000 0.035 0.000 0.970 16 Q CA -0.519 55.304 55.803 0.034 0.000 0.919 16 Q CB 1.253 30.008 28.738 0.029 0.000 1.222 16 Q HN 0.284 8.578 8.270 0.041 0.000 0.482 17 R N -0.584 119.936 120.500 0.033 0.000 1.052 17 R HA -0.177 4.184 4.340 0.035 0.000 0.427 17 R C -2.382 173.937 176.300 0.032 0.000 1.365 17 R CA -0.178 55.943 56.100 0.035 0.000 1.346 17 R CB -0.660 29.664 30.300 0.039 0.000 3.713 17 R HN 0.368 8.657 8.270 0.031 0.000 0.503 18 P HA 0.086 4.520 4.420 0.023 0.000 0.297 18 P C -0.492 176.822 177.300 0.024 0.000 1.303 18 P CA -0.588 62.526 63.100 0.024 0.000 0.753 18 P CB 0.418 32.130 31.700 0.019 0.000 1.281 19 Q N -5.119 114.692 119.800 0.019 0.000 2.460 19 Q HA -0.384 3.964 4.340 0.013 0.000 0.311 19 Q C -1.527 174.485 176.000 0.020 0.000 1.396 19 Q CA 0.849 56.663 55.803 0.018 0.000 0.838 19 Q CB -1.580 27.171 28.738 0.021 0.000 1.140 19 Q HN 0.387 8.666 8.270 0.016 0.000 0.415 20 A N -3.466 119.365 122.820 0.018 0.000 2.716 20 A HA 0.275 4.604 4.320 0.014 0.000 0.206 20 A C -1.916 175.678 177.584 0.015 0.000 1.811 20 A CA 0.042 52.090 52.037 0.018 0.000 1.537 20 A CB 0.893 19.908 19.000 0.024 0.000 0.975 20 A HN -0.071 8.089 8.150 0.016 0.000 0.698 21 T N 0.083 114.644 114.554 0.012 0.000 3.451 21 T HA 0.109 4.465 4.350 0.009 0.000 0.201 21 T C 1.427 176.129 174.700 0.004 0.000 0.965 21 T CA 1.352 63.458 62.100 0.011 0.000 1.088 21 T CB 0.501 69.379 68.868 0.017 0.000 1.251 21 T HN -0.498 7.748 8.240 0.010 0.000 0.325 22 A N 0.990 123.812 122.820 0.005 0.000 1.887 22 A HA 0.264 4.584 4.320 -0.000 0.000 0.210 22 A C 1.632 179.215 177.584 -0.001 0.000 1.221 22 A CA 2.431 54.469 52.037 0.001 0.000 0.635 22 A CB -0.338 18.663 19.000 0.003 0.000 0.881 22 A HN -0.064 8.090 8.150 0.007 0.000 0.456 23 E N -0.851 119.349 120.200 0.000 0.000 2.068 23 E HA -0.365 3.982 4.350 -0.004 0.000 0.207 23 E C 2.158 178.755 176.600 -0.006 0.000 1.032 23 E CA 3.446 59.845 56.400 -0.003 0.000 0.839 23 E CB -0.696 29.004 29.700 0.000 0.000 0.758 23 E HN 0.270 8.631 8.360 0.003 0.000 0.457 24 Q N -2.511 117.287 119.800 -0.004 0.000 2.028 24 Q HA -0.405 3.931 4.340 -0.008 0.000 0.213 24 Q C 2.021 178.014 176.000 -0.011 0.000 1.017 24 Q CA 3.420 59.220 55.803 -0.006 0.000 0.875 24 Q CB -0.482 28.255 28.738 -0.001 0.000 0.962 24 Q HN 0.244 8.514 8.270 0.001 0.000 0.413 25 I N -1.379 119.186 120.570 -0.009 0.000 2.113 25 I HA -0.520 3.642 4.170 -0.012 0.000 0.242 25 I C 2.310 178.419 176.117 -0.013 0.000 1.057 25 I CA 3.812 65.105 61.300 -0.011 0.000 1.314 25 I CB -0.488 37.507 38.000 -0.010 0.000 1.022 25 I HN -0.255 7.951 8.210 -0.007 0.000 0.408 26 R N -1.701 118.792 120.500 -0.012 0.000 2.092 26 R HA -0.304 4.029 4.340 -0.013 0.000 0.231 26 R C 2.682 178.970 176.300 -0.019 0.000 1.119 26 R CA 3.007 59.099 56.100 -0.013 0.000 0.970 26 R CB -0.312 29.982 30.300 -0.010 0.000 0.864 26 R HN -0.550 7.650 8.270 -0.010 0.064 0.440 27 L N -0.383 120.826 121.223 -0.023 0.000 1.955 27 L HA -0.401 3.916 4.340 -0.038 0.000 0.213 27 L C 1.773 178.614 176.870 -0.049 0.000 1.072 27 L CA 3.357 58.175 54.840 -0.037 0.000 0.755 27 L CB -0.834 41.202 42.059 -0.039 0.000 0.888 27 L HN 0.653 8.646 8.230 -0.018 0.225 0.432 28 A N -2.458 120.339 122.820 -0.038 0.000 1.978 28 A HA -0.424 3.864 4.320 -0.054 0.000 0.220 28 A C 1.991 179.546 177.584 -0.049 0.000 1.170 28 A CA 3.126 55.139 52.037 -0.040 0.000 0.636 28 A CB -0.898 18.092 19.000 -0.017 0.000 0.810 28 A HN 0.499 8.534 8.150 -0.027 0.099 0.448 29 Q N -1.523 118.256 119.800 -0.035 0.000 2.167 29 Q HA -0.306 4.016 4.340 -0.030 0.000 0.202 29 Q C 2.281 178.261 176.000 -0.034 0.000 0.970 29 Q CA 2.899 58.684 55.803 -0.030 0.000 0.855 29 Q CB -0.102 28.625 28.738 -0.019 0.000 0.911 29 Q HN -0.225 7.928 8.270 -0.028 0.100 0.438 30 M N -1.222 118.359 119.600 -0.032 0.000 2.248 30 M HA -0.175 4.305 4.480 0.000 0.000 0.265 30 M C 2.386 178.674 176.300 -0.020 0.000 1.079 30 M CA 3.735 59.030 55.300 -0.008 0.000 1.150 30 M CB 0.897 33.501 32.600 0.007 0.000 1.366 30 M HN 0.027 8.066 8.290 -0.033 0.231 0.433 31 I N -0.799 119.702 120.570 -0.115 0.000 2.493 31 I HA -0.298 3.534 4.170 -0.564 0.000 0.254 31 I C 0.677 176.480 176.117 -0.522 0.000 1.160 31 I CA 3.147 64.194 61.300 -0.421 0.000 1.445 31 I CB 0.006 37.803 38.000 -0.337 0.000 1.086 31 I HN 0.666 8.693 8.210 -0.096 0.125 0.433 32 S N -1.376 114.185 115.700 -0.232 0.000 2.359 32 S HA -0.355 4.018 4.470 -0.163 0.000 0.224 32 S C 1.588 176.099 174.600 -0.149 0.000 1.035 32 S CA 2.712 60.816 58.200 -0.159 0.000 1.018 32 S CB 0.120 63.275 63.200 -0.074 0.000 0.876 32 S HN -0.370 7.736 8.310 -0.148 0.116 0.448 33 D N -0.092 120.251 120.400 -0.095 0.000 2.127 33 D HA -0.228 4.398 4.640 -0.025 0.000 0.190 33 D C 0.356 176.643 176.300 -0.022 0.000 1.000 33 D CA 2.216 56.197 54.000 -0.031 0.000 0.839 33 D CB 0.239 41.051 40.800 0.020 0.000 0.955 33 D HN -0.235 8.090 8.370 -0.076 0.000 0.446 34 H N -0.995 118.036 119.070 -0.065 0.000 2.820 34 H HA 0.049 4.570 4.556 -0.057 0.000 0.278 34 H C -1.724 173.524 175.328 -0.133 0.000 1.142 34 H CA 0.102 56.102 56.048 -0.080 0.000 1.346 34 H CB -1.083 28.634 29.762 -0.075 0.000 1.438 34 H HN -0.652 7.590 8.280 -0.064 0.000 0.473 35 N N 3.521 122.139 118.700 -0.137 0.000 2.732 35 N HA 0.073 4.610 4.740 -0.337 0.000 0.259 35 N C -2.167 173.331 175.510 -0.021 0.000 1.402 35 N CA -0.348 52.601 53.050 -0.168 0.000 0.829 35 N CB 3.506 41.921 38.487 -0.120 0.000 1.495 35 N HN -0.326 8.030 8.380 -0.040 0.000 0.511 36 D N -1.326 119.104 120.400 0.049 0.000 2.583 36 D HA 0.277 4.950 4.640 0.055 0.000 0.248 36 D C -0.877 175.498 176.300 0.126 0.000 1.209 36 D CA -0.584 53.467 54.000 0.085 0.000 0.848 36 D CB 2.956 43.810 40.800 0.091 0.000 1.431 36 D HN -0.145 8.286 8.370 0.102 0.000 0.436 37 A N 1.202 124.074 122.820 0.086 0.000 1.902 37 A HA -0.211 4.308 4.320 0.071 -0.157 0.217 37 A C 1.206 178.840 177.584 0.083 0.000 1.181 37 A CA 2.988 55.069 52.037 0.073 0.000 0.623 37 A CB -0.181 18.847 19.000 0.046 0.000 0.818 37 A HN 0.442 8.632 8.150 0.066 0.000 0.443 38 D N -0.642 119.813 120.400 0.093 0.000 2.120 38 D HA -0.282 4.390 4.640 0.053 0.000 0.191 38 D C 2.300 178.667 176.300 0.111 0.000 0.994 38 D CA 3.083 57.135 54.000 0.087 0.000 0.838 38 D CB -0.409 40.448 40.800 0.094 0.000 0.976 38 D HN 0.347 8.770 8.370 0.089 0.000 0.447 39 F N 1.086 121.047 119.950 0.018 0.000 2.120 39 F HA -0.408 4.132 4.527 0.022 0.000 0.300 39 F C 1.674 177.480 175.800 0.011 0.000 1.095 39 F CA 2.813 60.826 58.000 0.020 0.000 1.249 39 F CB 0.118 39.137 39.000 0.031 0.000 0.995 39 F HN -0.291 8.196 8.300 0.311 0.000 0.480 40 E N -0.774 119.546 120.200 0.201 0.000 2.033 40 E HA -0.531 3.882 4.350 0.105 0.000 0.199 40 E C 2.241 178.811 176.600 -0.051 0.000 1.011 40 E CA 3.575 60.023 56.400 0.081 0.000 0.815 40 E CB -0.428 29.336 29.700 0.107 0.000 0.755 40 E HN 0.186 8.613 8.360 0.292 0.108 0.451 41 E N -1.440 118.746 120.200 -0.023 0.000 2.097 41 E HA -0.343 3.988 4.350 -0.032 0.000 0.196 41 E C 2.665 179.212 176.600 -0.088 0.000 1.000 41 E CA 3.115 59.491 56.400 -0.040 0.000 0.804 41 E CB -0.266 29.425 29.700 -0.016 0.000 0.740 41 E HN 0.184 8.445 8.360 0.016 0.109 0.454 42 K N -0.760 119.557 120.400 -0.140 0.000 2.002 42 K HA -0.309 3.938 4.320 -0.122 0.000 0.209 42 K C 2.533 178.986 176.600 -0.244 0.000 1.048 42 K CA 3.246 59.420 56.287 -0.188 0.000 0.930 42 K CB 0.016 32.384 32.500 -0.220 0.000 0.714 42 K HN -0.467 7.615 8.250 -0.130 0.091 0.438 43 V N 0.452 120.131 119.914 -0.392 0.000 2.250 43 V HA -0.543 3.363 4.120 -0.358 0.000 0.253 43 V C 1.829 177.827 176.094 -0.161 0.000 1.065 43 V CA 4.264 66.363 62.300 -0.334 0.000 1.039 43 V CB -0.526 31.088 31.823 -0.348 0.000 0.647 43 V HN 0.484 8.242 8.190 -0.532 0.112 0.446 44 K N -1.917 118.413 120.400 -0.117 0.000 2.074 44 K HA -0.495 3.791 4.320 -0.056 0.000 0.209 44 K C 2.448 179.009 176.600 -0.064 0.000 1.048 44 K CA 4.013 60.258 56.287 -0.068 0.000 0.926 44 K CB -0.466 32.006 32.500 -0.047 0.000 0.713 44 K HN -0.122 8.056 8.250 -0.120 0.000 0.444 45 Q N -0.831 118.923 119.800 -0.076 0.000 2.135 45 Q HA -0.281 4.031 4.340 -0.046 0.000 0.204 45 Q C 2.762 178.726 176.000 -0.060 0.000 0.981 45 Q CA 3.345 59.111 55.803 -0.061 0.000 0.856 45 Q CB -0.128 28.572 28.738 -0.064 0.000 0.902 45 Q HN -0.424 7.693 8.270 -0.093 0.096 0.425 46 L N -0.370 120.805 121.223 -0.079 0.000 2.017 46 L HA -0.365 3.943 4.340 -0.054 0.000 0.208 46 L C 2.720 179.563 176.870 -0.046 0.000 1.073 46 L CA 3.474 58.275 54.840 -0.065 0.000 0.745 46 L CB -0.205 41.802 42.059 -0.085 0.000 0.894 46 L HN 0.286 8.331 8.230 -0.108 0.120 0.432 47 I N 0.514 121.056 120.570 -0.048 0.000 2.113 47 I HA -0.537 3.675 4.170 -0.027 -0.058 0.238 47 I C 2.193 178.294 176.117 -0.026 0.000 1.070 47 I CA 4.098 65.378 61.300 -0.033 0.000 1.332 47 I CB -0.039 37.943 38.000 -0.031 0.000 1.044 47 I HN -0.014 8.087 8.210 -0.060 0.073 0.402 48 D N -1.550 118.833 120.400 -0.028 0.000 2.133 48 D HA -0.264 4.364 4.640 -0.019 0.000 0.195 48 D C 1.855 178.143 176.300 -0.020 0.000 0.997 48 D CA 3.241 57.228 54.000 -0.023 0.000 0.840 48 D CB 0.089 40.875 40.800 -0.024 0.000 0.947 48 D HN 0.069 8.313 8.370 -0.034 0.106 0.452 49 I N -1.494 119.061 120.570 -0.024 0.000 2.086 49 I HA -0.324 3.835 4.170 -0.018 0.000 0.233 49 I C 1.842 177.948 176.117 -0.017 0.000 1.060 49 I CA 2.948 64.236 61.300 -0.021 0.000 1.326 49 I CB 0.428 38.413 38.000 -0.024 0.000 1.067 49 I HN 0.077 8.085 8.210 -0.030 0.184 0.398 50 T N -3.251 111.292 114.554 -0.018 0.000 2.739 50 T HA -0.123 4.221 4.350 -0.011 0.000 0.249 50 T C 1.337 176.030 174.700 -0.012 0.000 1.050 50 T CA 1.456 63.548 62.100 -0.013 0.000 1.165 50 T CB 1.774 70.634 68.868 -0.013 0.000 0.872 50 T HN 0.429 8.545 8.240 -0.023 0.110 0.411 51 G N 1.997 110.788 108.800 -0.014 0.000 2.151 51 G HA2 -0.285 3.671 3.960 -0.016 0.000 0.156 51 G HA3 -0.285 3.600 3.960 -0.010 0.069 0.156 51 G C -0.757 174.137 174.900 -0.010 0.000 1.017 51 G CA -0.434 44.658 45.100 -0.013 0.000 0.686 51 G HN -0.409 7.870 8.290 -0.018 0.000 0.503 52 K N -0.441 119.953 120.400 -0.010 0.000 2.102 52 K HA -0.006 4.311 4.320 -0.004 0.000 0.244 52 K C -0.142 176.453 176.600 -0.008 0.000 1.021 52 K CA -1.532 54.751 56.287 -0.006 0.000 0.913 52 K CB 0.941 33.440 32.500 -0.002 0.000 1.062 52 K HN -0.651 7.592 8.250 -0.013 0.000 0.485 53 N N 1.243 119.939 118.700 -0.007 0.000 2.236 53 N HA -0.283 4.449 4.740 -0.013 0.000 0.274 53 N C 1.073 176.580 175.510 -0.004 0.000 1.339 53 N CA 1.157 54.202 53.050 -0.009 0.000 0.845 53 N CB 0.133 38.614 38.487 -0.011 0.000 1.091 53 N HN 0.264 8.641 8.380 -0.006 0.000 0.489 54 Q N 6.354 126.150 119.800 -0.006 0.000 2.028 54 Q HA -0.520 3.814 4.340 -0.010 0.000 0.213 54 Q C 0.994 177.003 176.000 0.015 0.000 1.017 54 Q CA 4.668 60.470 55.803 -0.001 0.000 0.875 54 Q CB -0.244 28.494 28.738 -0.001 0.000 0.962 54 Q HN 0.547 8.812 8.270 -0.009 0.000 0.413 55 D N -2.592 117.817 120.400 0.014 0.000 2.154 55 D HA -0.382 4.277 4.640 0.032 0.000 0.190 55 D C 2.353 178.673 176.300 0.033 0.000 1.003 55 D CA 3.768 57.781 54.000 0.022 0.000 0.849 55 D CB -0.978 39.826 40.800 0.006 0.000 0.942 55 D HN 0.302 8.675 8.370 0.005 0.000 0.446 56 E N -0.067 120.146 120.200 0.022 0.000 2.085 56 E HA -0.292 4.077 4.350 0.032 0.000 0.194 56 E C 2.454 179.078 176.600 0.040 0.000 0.994 56 E CA 3.028 59.445 56.400 0.028 0.000 0.801 56 E CB -0.492 29.218 29.700 0.017 0.000 0.743 56 E HN -0.403 7.900 8.360 0.011 0.064 0.453 57 C N 0.093 119.407 119.300 0.023 0.000 2.413 57 C HA -0.362 4.101 4.460 0.004 0.000 0.276 57 C C 2.150 177.163 174.990 0.037 0.000 1.248 57 C CA 5.715 64.737 59.018 0.005 0.000 1.742 57 C CB -0.457 27.264 27.740 -0.032 0.000 2.017 57 C HN 0.410 8.454 8.230 0.013 0.194 0.481 58 V N 0.753 120.725 119.914 0.097 0.000 2.407 58 V HA -0.565 3.766 4.120 0.352 0.000 0.248 58 V C 1.959 178.259 176.094 0.343 0.000 1.055 58 V CA 4.651 67.134 62.300 0.306 0.000 1.049 58 V CB -0.315 31.678 31.823 0.283 0.000 0.662 58 V HN 0.409 8.451 8.190 0.073 0.192 0.455 59 I N 0.138 120.810 120.570 0.169 0.000 2.193 59 I HA -0.546 3.690 4.170 0.109 0.000 0.240 59 I C 1.477 177.707 176.117 0.187 0.000 1.084 59 I CA 4.283 65.664 61.300 0.134 0.000 1.365 59 I CB -0.525 37.511 38.000 0.060 0.000 1.064 59 I HN 0.036 8.216 8.210 0.112 0.098 0.410 60 A N 0.457 123.355 122.820 0.130 0.000 1.859 60 A HA -0.387 3.996 4.320 0.106 0.000 0.217 60 A C 1.793 179.461 177.584 0.139 0.000 1.198 60 A CA 3.380 55.482 52.037 0.108 0.000 0.629 60 A CB -0.857 18.178 19.000 0.058 0.000 0.830 60 A HN 0.791 8.871 8.150 0.096 0.128 0.446 61 L N -1.489 119.813 121.223 0.131 0.000 1.978 61 L HA -0.447 3.930 4.340 0.061 0.000 0.218 61 L C 1.388 178.428 176.870 0.283 0.000 1.075 61 L CA 3.217 58.137 54.840 0.132 0.000 0.767 61 L CB -0.939 41.086 42.059 -0.057 0.000 0.890 61 L HN 0.285 8.460 8.230 0.094 0.111 0.434 62 H N -0.763 118.513 119.070 0.343 0.000 2.265 62 H HA -0.510 4.226 4.556 0.299 0.000 0.295 62 H C 2.015 177.432 175.328 0.148 0.000 1.084 62 H CA 3.966 60.173 56.048 0.265 0.000 1.261 62 H CB 0.055 29.938 29.762 0.201 0.000 1.360 62 H HN -0.374 8.273 8.280 0.611 0.000 0.487 63 D N -0.903 119.727 120.400 0.383 0.000 2.157 63 D HA -0.303 4.540 4.640 0.338 0.000 0.191 63 D C 1.800 178.160 176.300 0.099 0.000 1.004 63 D CA 2.963 57.111 54.000 0.246 0.000 0.854 63 D CB -0.117 40.793 40.800 0.183 0.000 0.936 63 D HN 0.438 8.932 8.370 0.418 0.126 0.446 64 C N -3.372 115.982 119.300 0.090 0.000 2.455 64 C HA -0.311 4.175 4.460 0.045 0.000 0.281 64 C C 0.556 175.556 174.990 0.015 0.000 1.237 64 C CA 2.765 61.812 59.018 0.049 0.000 1.726 64 C CB 0.813 28.582 27.740 0.047 0.000 2.068 64 C HN 0.345 8.473 8.230 0.121 0.175 0.466 65 N N -4.993 113.714 118.700 0.012 0.000 2.462 65 N HA -0.067 4.666 4.740 -0.105 -0.057 0.325 65 N C -0.885 174.647 175.510 0.036 0.000 1.565 65 N CA 0.769 53.804 53.050 -0.024 0.000 3.079 65 N CB 1.001 39.481 38.487 -0.012 0.000 1.676 65 N HN 0.390 8.804 8.380 0.056 0.000 1.137 66 G N -0.258 108.591 108.800 0.081 0.000 2.325 66 G HA2 -0.238 3.837 3.960 0.192 0.000 0.214 66 G HA3 -0.238 3.808 3.960 0.143 0.000 0.214 66 G C -2.826 172.104 174.900 0.050 0.000 1.087 66 G CA 0.217 45.391 45.100 0.122 0.000 0.811 66 G HN -0.377 7.952 8.290 0.065 0.000 0.486 67 D N -0.873 119.541 120.400 0.024 0.000 2.542 67 D HA 0.432 5.072 4.640 -0.001 0.000 0.252 67 D C 0.001 176.291 176.300 -0.017 0.000 1.222 67 D CA -0.918 53.083 54.000 0.001 0.000 0.895 67 D CB 2.800 43.603 40.800 0.006 0.000 1.207 67 D HN -0.585 7.805 8.370 0.032 0.000 0.558 68 V N 5.150 125.042 119.914 -0.037 0.000 2.282 68 V HA -0.571 3.508 4.120 -0.067 0.000 0.249 68 V C 0.897 176.973 176.094 -0.029 0.000 1.057 68 V CA 4.876 67.146 62.300 -0.050 0.000 1.032 68 V CB 0.361 32.149 31.823 -0.057 0.000 0.645 68 V HN 0.599 8.766 8.190 -0.038 0.000 0.447 69 N N -1.179 117.509 118.700 -0.020 0.000 2.028 69 N HA -0.322 4.409 4.740 -0.016 0.000 0.194 69 N C 1.854 177.358 175.510 -0.009 0.000 1.050 69 N CA 3.589 56.631 53.050 -0.014 0.000 0.848 69 N CB -0.739 37.742 38.487 -0.011 0.000 1.038 69 N HN 0.181 8.554 8.380 -0.019 -0.004 0.423 70 R N 0.050 120.547 120.500 -0.005 0.000 2.119 70 R HA -0.398 3.941 4.340 -0.001 0.000 0.246 70 R C 2.078 178.380 176.300 0.005 0.000 1.146 70 R CA 2.548 58.648 56.100 0.001 0.000 0.962 70 R CB -0.899 29.405 30.300 0.006 0.000 0.863 70 R HN -0.419 7.849 8.270 -0.005 0.000 0.442 71 A N -0.209 122.613 122.820 0.003 0.000 1.851 71 A HA -0.220 4.114 4.320 0.022 0.000 0.216 71 A C 2.250 179.835 177.584 0.002 0.000 1.195 71 A CA 2.835 54.877 52.037 0.008 0.000 0.622 71 A CB -0.473 18.524 19.000 -0.004 0.000 0.831 71 A HN 0.438 8.473 8.150 -0.002 0.114 0.444 72 I N -0.731 119.834 120.570 -0.008 0.000 2.145 72 I HA -0.726 3.439 4.170 -0.009 0.000 0.244 72 I C 1.890 178.005 176.117 -0.004 0.000 1.075 72 I CA 5.067 66.362 61.300 -0.009 0.000 1.332 72 I CB -0.481 37.511 38.000 -0.013 0.000 1.033 72 I HN 0.400 8.491 8.210 -0.014 0.111 0.410 73 N N -0.921 117.777 118.700 -0.004 0.000 2.137 73 N HA -0.320 4.417 4.740 -0.006 0.000 0.190 73 N C 2.451 177.961 175.510 0.000 0.000 1.017 73 N CA 3.831 56.879 53.050 -0.004 0.000 0.859 73 N CB 0.063 38.547 38.487 -0.005 0.000 1.002 73 N HN 0.090 8.398 8.380 -0.004 0.070 0.428 74 V N 0.305 120.223 119.914 0.006 0.000 2.331 74 V HA -0.321 3.805 4.120 0.010 0.000 0.242 74 V C 0.875 176.977 176.094 0.013 0.000 1.034 74 V CA 3.232 65.540 62.300 0.013 0.000 1.027 74 V CB 0.300 32.137 31.823 0.024 0.000 0.667 74 V HN -0.048 8.010 8.190 0.007 0.136 0.457 75 L N -2.769 118.461 121.223 0.012 0.000 1.978 75 L HA -0.524 3.826 4.340 0.016 0.000 0.218 75 L C 2.430 179.305 176.870 0.007 0.000 1.075 75 L CA 2.825 57.672 54.840 0.010 0.000 0.767 75 L CB -0.116 41.945 42.059 0.004 0.000 0.890 75 L HN -0.002 8.104 8.230 0.011 0.130 0.434 76 L N -5.133 116.092 121.223 0.003 0.000 1.991 76 L HA -0.453 3.887 4.340 0.001 0.000 0.221 76 L C 1.206 178.078 176.870 0.004 0.000 1.079 76 L CA 2.622 57.463 54.840 0.001 0.000 0.778 76 L CB -0.082 41.976 42.059 -0.002 0.000 0.893 76 L HN 0.302 8.408 8.230 0.001 0.124 0.437 77 E N -4.925 115.278 120.200 0.004 0.000 2.933 77 E HA 0.113 4.467 4.350 0.006 0.000 0.246 77 E C -0.375 176.230 176.600 0.010 0.000 1.066 77 E CA -0.364 56.039 56.400 0.005 0.000 0.984 77 E CB 3.038 32.738 29.700 0.000 0.000 2.860 77 E HN -0.872 7.490 8.360 0.003 0.000 0.586 78 G N -0.099 108.705 108.800 0.007 0.000 2.331 78 G HA2 -0.182 3.786 3.960 0.014 0.000 0.479 78 G HA3 -0.182 3.790 3.960 0.020 0.000 0.479 78 G C -2.188 172.717 174.900 0.009 0.000 1.262 78 G CA -0.706 44.402 45.100 0.013 0.000 1.029 78 G HN -0.276 8.015 8.290 0.002 0.000 0.487 79 N N 1.682 120.393 118.700 0.018 0.000 2.454 79 N HA 0.084 4.821 4.740 -0.005 0.000 0.260 79 N C -1.519 173.999 175.510 0.015 0.000 1.218 79 N CA -0.617 52.442 53.050 0.015 0.000 0.904 79 N CB 0.383 38.896 38.487 0.043 0.000 1.065 79 N HN 0.073 8.470 8.380 0.029 0.000 0.462 80 P HA -0.083 4.339 4.420 0.004 0.000 0.230 80 P C -1.420 175.889 177.300 0.015 0.000 1.791 80 P CA -0.541 62.559 63.100 0.001 0.000 1.020 80 P CB -0.911 30.780 31.700 -0.015 0.000 1.977 81 D N -2.465 117.954 120.400 0.031 0.000 3.038 81 D HA -0.376 4.298 4.640 0.056 0.000 0.229 81 D C -1.142 175.197 176.300 0.065 0.000 1.182 81 D CA 1.362 55.390 54.000 0.046 0.000 0.852 81 D CB -1.176 39.642 40.800 0.030 0.000 0.932 81 D HN 0.064 8.399 8.370 0.031 0.054 0.406 82 T N -1.755 112.857 114.554 0.097 0.000 2.875 82 T HA 0.107 4.537 4.350 0.134 0.000 0.284 82 T C 1.332 176.171 174.700 0.232 0.000 0.995 82 T CA -1.105 61.087 62.100 0.155 0.000 1.060 82 T CB 1.327 70.293 68.868 0.163 0.000 0.967 82 T HN -0.405 7.890 8.240 0.093 0.000 0.476 83 H N 6.071 125.214 119.070 0.122 0.000 2.253 83 H HA -0.040 4.557 4.556 0.067 0.000 0.299 83 H C 0.069 175.452 175.328 0.090 0.000 1.064 83 H CA 1.535 57.637 56.048 0.090 0.000 1.264 83 H CB 0.603 30.411 29.762 0.076 0.000 1.371 83 H HN 0.513 8.983 8.280 0.317 0.000 0.493 84 S N -2.991 112.835 115.700 0.211 0.000 2.677 84 S HA 0.124 4.643 4.470 0.081 0.000 0.283 84 S C -1.710 172.945 174.600 0.092 0.000 1.159 84 S CA 0.154 58.397 58.200 0.073 0.000 1.001 84 S CB 0.705 63.863 63.200 -0.070 0.000 1.032 84 S HN -0.125 8.364 8.310 0.298 0.000 0.487 85 W N 4.173 125.491 121.300 0.031 0.000 4.020 85 W HA -0.010 4.665 4.660 0.024 0.000 0.293 85 W C -1.672 174.862 176.519 0.025 0.000 1.236 85 W CA 0.474 57.836 57.345 0.028 0.000 1.265 85 W CB 1.047 30.526 29.460 0.033 0.000 1.248 85 W HN -0.127 8.168 8.180 0.191 0.000 0.501 86 E N 4.642 125.018 120.200 0.294 0.000 8.367 86 E HA -0.367 4.085 4.350 0.169 0.000 0.467 86 E C -1.476 175.191 176.600 0.112 0.000 0.968 86 E CA 0.305 56.826 56.400 0.202 0.000 1.684 86 E CB 0.251 30.086 29.700 0.225 0.000 0.997 86 E HN 0.251 8.736 8.360 0.208 0.000 0.275 87 M N 0.513 120.163 119.600 0.084 0.000 5.596 87 M HA -0.323 4.195 4.480 0.064 0.000 0.157 87 M C -1.673 174.646 176.300 0.032 0.000 1.223 87 M CA 0.610 55.949 55.300 0.064 0.000 1.188 87 M CB 0.560 33.207 32.600 0.079 0.000 1.075 87 M HN -0.063 8.278 8.290 0.085 0.000 0.190 88 V N 2.121 122.048 119.914 0.022 0.000 2.461 88 V HA 0.088 4.200 4.120 -0.014 0.000 0.275 88 V C -0.020 176.073 176.094 -0.001 0.000 1.047 88 V CA 0.038 62.338 62.300 -0.000 0.000 0.955 88 V CB 0.615 32.437 31.823 -0.003 0.000 0.988 88 V HN 0.172 8.381 8.190 0.031 0.000 0.471 89 G N 6.491 115.282 108.800 -0.015 0.000 2.571 89 G HA2 0.153 4.110 3.960 -0.005 0.000 0.327 89 G HA3 0.153 4.098 3.960 -0.025 0.000 0.327 89 G C -1.696 173.191 174.900 -0.021 0.000 1.008 89 G CA -0.235 44.855 45.100 -0.017 0.000 1.136 89 G HN 0.331 8.605 8.290 -0.027 0.000 0.444 90 K N 3.550 123.942 120.400 -0.014 0.000 2.512 90 K HA 0.209 4.517 4.320 -0.019 0.000 0.263 90 K C -1.044 175.549 176.600 -0.010 0.000 0.966 90 K CA -0.699 55.579 56.287 -0.015 0.000 0.851 90 K CB 2.747 35.238 32.500 -0.014 0.000 1.395 90 K HN -0.021 8.224 8.250 -0.007 0.000 0.440 91 K N 2.099 122.493 120.400 -0.011 0.000 2.203 91 K HA 0.256 4.572 4.320 -0.006 0.000 0.251 91 K C -0.541 176.055 176.600 -0.007 0.000 0.944 91 K CA -0.771 55.511 56.287 -0.008 0.000 0.829 91 K CB 0.789 33.284 32.500 -0.008 0.000 1.125 91 K HN 0.256 8.499 8.250 -0.013 0.000 0.430 92 K N 0.145 120.542 120.400 -0.006 0.000 2.548 92 K HA 0.224 4.540 4.320 -0.006 0.000 0.282 92 K C -1.236 175.362 176.600 -0.005 0.000 1.006 92 K CA -0.513 55.771 56.287 -0.006 0.000 0.892 92 K CB 1.618 34.114 32.500 -0.006 0.000 1.499 92 K HN 0.277 8.524 8.250 -0.005 0.000 0.433 93 G N 0.551 109.348 108.800 -0.004 0.000 2.361 93 G HA2 0.060 4.017 3.960 -0.004 0.000 0.299 93 G HA3 0.060 4.018 3.960 -0.003 0.000 0.299 93 G C -1.681 173.217 174.900 -0.004 0.000 1.544 93 G CA 0.169 45.267 45.100 -0.004 0.000 0.860 93 G HN -0.047 8.240 8.290 -0.005 0.000 0.610 94 V N -0.854 119.058 119.914 -0.003 0.000 3.263 94 V HA 0.209 4.327 4.120 -0.003 0.000 0.248 94 V C -0.049 176.043 176.094 -0.002 0.000 1.145 94 V CA 0.699 62.997 62.300 -0.003 0.000 1.107 94 V CB 0.637 32.459 31.823 -0.003 0.000 0.797 94 V HN 0.376 8.564 8.190 -0.003 0.000 0.467 95 S N -2.945 112.754 115.700 -0.002 0.000 5.433 95 S HA 0.093 4.562 4.470 -0.002 0.000 0.146 95 S C 0.193 174.792 174.600 -0.001 0.000 1.105 95 S CA 0.831 59.030 58.200 -0.001 0.000 1.385 95 S CB 1.296 64.495 63.200 -0.001 0.000 1.966 95 S HN 0.035 8.344 8.310 -0.002 0.000 0.575 96 G N 1.430 110.229 108.800 -0.001 0.000 2.929 96 G HA2 0.008 3.968 3.960 0.000 0.000 0.123 96 G HA3 0.008 3.969 3.960 0.000 0.000 0.123 96 G C -2.186 172.714 174.900 -0.000 0.000 1.212 96 G CA -0.017 45.083 45.100 -0.000 0.000 1.238 96 G HN -0.359 7.930 8.290 -0.001 0.000 0.617 97 Q N 0.712 120.512 119.800 0.001 0.000 2.392 97 Q HA 0.012 4.352 4.340 0.000 0.000 0.262 97 Q C -0.752 175.248 176.000 -0.001 0.000 1.003 97 Q CA -0.012 55.791 55.803 0.000 0.000 0.888 97 Q CB 0.927 29.666 28.738 0.001 0.000 1.260 97 Q HN -0.047 8.224 8.270 0.001 0.000 0.435 98 K N 1.529 121.928 120.400 -0.002 0.000 2.382 98 K HA -0.091 4.227 4.320 -0.002 0.000 0.286 98 K C -0.056 176.543 176.600 -0.002 0.000 1.062 98 K CA 0.215 56.501 56.287 -0.002 0.000 1.000 98 K CB -0.714 31.784 32.500 -0.003 0.000 0.954 98 K HN 0.301 8.550 8.250 -0.002 0.000 0.470 99 S N 1.398 117.097 115.700 -0.002 0.000 3.175 99 S HA -0.239 4.230 4.470 -0.001 0.000 0.852 99 S C -0.611 173.988 174.600 -0.001 0.000 1.047 99 S CA -0.193 58.006 58.200 -0.001 0.000 1.220 99 S CB 0.294 63.493 63.200 -0.002 0.000 0.858 99 S HN 0.260 8.569 8.310 -0.002 0.000 0.254 100 G N 2.732 111.532 108.800 -0.000 0.000 1.937 100 G HA2 -0.206 3.755 3.960 0.000 0.000 0.075 100 G HA3 -0.206 3.755 3.960 0.000 0.000 0.075 100 G C -2.884 172.016 174.900 0.000 0.000 2.264 100 G CA 0.008 45.108 45.100 0.000 0.000 1.288 100 G HN 0.131 8.421 8.290 -0.001 0.000 0.396 101 P HA 0.343 4.763 4.420 0.000 0.000 0.260 101 P C -0.977 176.322 177.300 -0.000 0.000 1.651 101 P CA -0.080 63.020 63.100 -0.000 0.000 1.139 101 P CB -1.087 30.613 31.700 -0.000 0.000 1.756 102 S N 4.516 120.216 115.700 -0.000 0.000 3.249 102 S HA 0.149 4.619 4.470 -0.001 0.000 0.237 102 S C 0.023 174.623 174.600 -0.000 0.000 1.007 102 S CA 0.249 58.448 58.200 -0.001 0.000 0.811 102 S CB 1.130 64.329 63.200 -0.001 0.000 0.832 102 S HN 0.180 8.490 8.310 -0.000 0.000 0.573 103 S N -0.438 115.262 115.700 -0.000 0.000 2.547 103 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 103 S C -0.621 173.979 174.600 -0.000 0.000 1.150 103 S CA 0.031 58.231 58.200 -0.000 0.000 0.850 103 S CB 1.380 64.580 63.200 -0.000 0.000 1.118 103 S HN -0.074 8.236 8.310 -0.000 0.000 0.461 104 G N 0.000 108.800 108.800 0.000 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 104 G CA 0.000 45.100 45.100 0.000 0.000 0.502 104 G HN 0.000 8.290 8.290 -0.000 0.000 0.925