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 1ujv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQAE LMTLTIVKGA QGFGFTIADS PTGQRVKQIL DIQGCPGLCE DATA SEQUENCE GDLIVEINQQ NVQNLSHTEV VDILKDCPIG SETSLIIHRG SGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.380 115.321 115.700 0.003 0.000 3.148 2 S HA 0.162 4.633 4.470 0.002 0.000 0.246 2 S C 0.839 175.440 174.600 0.003 0.000 1.041 2 S CA -0.013 58.189 58.200 0.002 0.000 0.813 2 S CB 0.566 63.767 63.200 0.002 0.000 0.813 2 S HN 0.290 8.601 8.310 0.003 0.000 0.546 3 S N 0.381 116.083 115.700 0.003 0.000 3.366 3 S HA -0.228 4.244 4.470 0.003 0.000 0.625 3 S C -0.766 173.836 174.600 0.003 0.000 2.797 3 S CA 0.456 58.658 58.200 0.003 0.000 3.953 3 S CB 0.084 63.287 63.200 0.004 0.000 0.301 3 S HN -0.316 7.996 8.310 0.003 0.000 1.237 4 G N 0.398 109.200 108.800 0.003 0.000 2.610 4 G HA2 -0.118 3.844 3.960 0.003 0.000 0.136 4 G HA3 -0.118 3.843 3.960 0.003 0.000 0.136 4 G C -1.792 173.110 174.900 0.003 0.000 1.070 4 G CA -0.224 44.878 45.100 0.003 0.000 0.812 4 G HN 0.212 8.505 8.290 0.004 0.000 0.495 5 S N -1.023 114.680 115.700 0.004 0.000 2.651 5 S HA 0.424 4.897 4.470 0.004 0.000 0.279 5 S C -1.193 173.410 174.600 0.005 0.000 1.148 5 S CA -0.698 57.505 58.200 0.004 0.000 0.837 5 S CB 1.583 64.786 63.200 0.005 0.000 1.138 5 S HN -0.087 8.225 8.310 0.004 0.000 0.478 6 S N -0.628 115.075 115.700 0.005 0.000 2.667 6 S HA 0.688 5.162 4.470 0.006 0.000 0.292 6 S C -1.652 172.952 174.600 0.007 0.000 1.126 6 S CA -0.762 57.441 58.200 0.006 0.000 0.881 6 S CB 2.598 65.801 63.200 0.004 0.000 1.132 6 S HN 0.730 9.043 8.310 0.005 0.000 0.492 7 G N 1.205 110.010 108.800 0.008 0.000 2.146 7 G HA2 0.274 4.239 3.960 0.010 0.000 0.261 7 G HA3 0.274 4.242 3.960 0.014 0.000 0.261 7 G C -2.441 172.467 174.900 0.012 0.000 1.745 7 G CA -0.638 44.469 45.100 0.011 0.000 0.905 7 G HN 0.386 8.681 8.290 0.007 0.000 0.746 8 Q N 1.913 121.718 119.800 0.009 0.000 2.482 8 Q HA 0.402 4.746 4.340 0.007 0.000 0.286 8 Q C -1.438 174.559 176.000 -0.005 0.000 1.007 8 Q CA -0.551 55.254 55.803 0.003 0.000 0.801 8 Q CB 1.387 30.125 28.738 -0.001 0.000 1.455 8 Q HN 0.164 8.439 8.270 0.008 0.000 0.398 9 A N 0.996 123.805 122.820 -0.018 0.000 2.533 9 A HA 0.365 4.664 4.320 -0.036 0.000 0.293 9 A C -1.390 176.163 177.584 -0.052 0.000 1.228 9 A CA -0.221 51.791 52.037 -0.042 0.000 0.689 9 A CB 1.795 20.753 19.000 -0.070 0.000 1.303 9 A HN 0.200 8.340 8.150 -0.017 0.000 0.444 10 E N 0.417 120.574 120.200 -0.072 0.000 2.316 10 E HA 0.253 4.571 4.350 -0.054 0.000 0.254 10 E C -1.227 175.318 176.600 -0.090 0.000 0.902 10 E CA 0.187 56.548 56.400 -0.064 0.000 0.801 10 E CB 1.039 30.711 29.700 -0.045 0.000 1.270 10 E HN 0.265 8.573 8.360 -0.087 0.000 0.414 11 L N 2.969 124.135 121.223 -0.095 0.000 2.344 11 L HA 0.248 4.485 4.340 -0.172 0.000 0.272 11 L C 0.091 176.912 176.870 -0.082 0.000 1.035 11 L CA -1.218 53.547 54.840 -0.125 0.000 0.807 11 L CB 1.239 43.221 42.059 -0.128 0.000 1.237 11 L HN 0.266 8.451 8.230 -0.075 0.000 0.442 12 M N 1.858 121.410 119.600 -0.080 0.000 2.108 12 M HA 0.164 4.614 4.480 -0.051 0.000 0.347 12 M C -0.512 175.760 176.300 -0.047 0.000 1.326 12 M CA -0.330 54.935 55.300 -0.057 0.000 1.126 12 M CB 0.038 32.605 32.600 -0.056 0.000 1.606 12 M HN 0.163 8.393 8.290 -0.100 0.000 0.462 13 T N 7.222 121.754 114.554 -0.036 0.000 2.884 13 T HA 0.409 4.945 4.350 -0.030 -0.204 0.298 13 T C -0.492 174.190 174.700 -0.030 0.000 0.998 13 T CA 0.646 62.729 62.100 -0.028 0.000 1.124 13 T CB 0.667 69.524 68.868 -0.018 0.000 0.931 13 T HN 0.277 8.497 8.240 -0.034 0.000 0.531 14 L N 5.869 127.072 121.223 -0.033 0.000 2.327 14 L HA 0.430 4.754 4.340 -0.027 0.000 0.258 14 L C -1.563 175.296 176.870 -0.018 0.000 1.024 14 L CA -1.285 53.534 54.840 -0.034 0.000 0.825 14 L CB 4.024 46.046 42.059 -0.061 0.000 1.386 14 L HN 0.774 8.985 8.230 -0.033 0.000 0.417 15 T N 1.436 115.989 114.554 -0.002 0.000 2.856 15 T HA 0.798 5.323 4.350 0.038 -0.151 0.283 15 T C -0.673 174.060 174.700 0.055 0.000 1.008 15 T CA -0.478 61.641 62.100 0.031 0.000 0.997 15 T CB 1.541 70.429 68.868 0.034 0.000 0.992 15 T HN 0.308 8.544 8.240 -0.007 0.000 0.454 16 I N -3.167 117.478 120.570 0.125 0.000 3.074 16 I HA 0.466 4.743 4.170 0.179 0.000 0.310 16 I C -3.036 173.277 176.117 0.327 0.000 1.153 16 I CA -1.932 59.508 61.300 0.233 0.000 0.993 16 I CB 3.778 41.933 38.000 0.258 0.000 1.237 16 I HN 0.837 9.132 8.210 0.141 0.000 0.443 17 V N -0.867 119.253 119.914 0.342 0.000 2.709 17 V HA 0.453 4.848 4.120 0.121 -0.203 0.308 17 V C -1.007 175.057 176.094 -0.049 0.000 1.062 17 V CA -1.744 60.643 62.300 0.146 0.000 0.901 17 V CB 3.898 35.765 31.823 0.074 0.000 1.003 17 V HN -0.257 8.163 8.190 0.384 0.000 0.425 18 K N 6.105 126.262 120.400 -0.404 0.000 2.231 18 K HA 0.267 3.678 4.320 -1.514 0.000 0.255 18 K C 0.415 176.750 176.600 -0.442 0.000 1.108 18 K CA -1.571 54.153 56.287 -0.938 0.000 0.997 18 K CB -0.260 31.572 32.500 -1.113 0.000 1.549 18 K HN -0.186 7.912 8.250 -0.254 0.000 0.419 19 G N 4.992 113.627 108.800 -0.276 0.000 2.587 19 G HA2 -0.261 3.637 3.960 -0.104 0.000 0.217 19 G HA3 -0.261 3.649 3.960 -0.083 0.000 0.217 19 G C -1.185 173.636 174.900 -0.132 0.000 1.240 19 G CA 2.383 47.401 45.100 -0.136 0.000 0.794 19 G HN 0.196 8.335 8.290 -0.253 0.000 0.580 20 A N -2.577 120.165 122.820 -0.130 0.000 1.554 20 A HA 0.116 4.371 4.320 -0.108 0.000 0.198 20 A C 0.059 177.583 177.584 -0.099 0.000 1.649 20 A CA 0.097 52.073 52.037 -0.101 0.000 1.362 20 A CB -0.318 18.645 19.000 -0.062 0.000 1.254 20 A HN -0.343 7.725 8.150 -0.136 0.000 0.492 21 Q N -0.470 119.285 119.800 -0.075 0.000 2.557 21 Q HA -0.097 4.214 4.340 -0.047 0.000 0.217 21 Q C -0.512 175.449 176.000 -0.064 0.000 0.978 21 Q CA 0.390 56.159 55.803 -0.056 0.000 0.950 21 Q CB -0.053 28.666 28.738 -0.033 0.000 0.991 21 Q HN 0.018 8.250 8.270 -0.064 0.000 0.533 22 G N -2.641 106.091 108.800 -0.112 0.000 2.851 22 G HA2 -0.296 3.537 3.960 -0.211 0.000 0.272 22 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.272 22 G C -1.574 173.333 174.900 0.012 0.000 1.100 22 G CA -0.384 44.661 45.100 -0.091 0.000 1.197 22 G HN -0.313 7.742 8.290 -0.155 0.141 0.561 23 F N -3.615 116.244 119.950 -0.152 0.000 2.182 23 F HA -0.409 4.100 4.527 -0.030 0.000 0.318 23 F C 0.447 176.175 175.800 -0.120 0.000 0.197 23 F CA 1.072 58.983 58.000 -0.148 0.000 0.911 23 F CB -0.731 38.063 39.000 -0.342 0.000 4.132 23 F HN -0.176 7.838 8.300 -0.476 0.000 0.140 24 G N -0.442 108.491 108.800 0.223 0.000 4.486 24 G HA2 0.317 4.332 3.960 0.092 0.000 0.306 24 G HA3 0.317 4.379 3.960 0.171 0.000 0.306 24 G C -2.201 172.869 174.900 0.284 0.000 1.331 24 G CA -0.802 44.403 45.100 0.174 0.000 1.113 24 G HN 0.511 9.050 8.290 0.414 0.000 0.594 25 F N -2.620 117.399 119.950 0.114 0.000 2.713 25 F HA 0.967 5.619 4.527 0.051 -0.095 0.311 25 F C -2.533 173.300 175.800 0.056 0.000 1.141 25 F CA -2.543 55.494 58.000 0.062 0.000 0.939 25 F CB 2.657 41.676 39.000 0.031 0.000 1.325 25 F HN -0.688 7.461 8.300 -0.153 0.059 0.453 26 T N -1.301 113.352 114.554 0.165 0.000 2.930 26 T HA 0.353 4.651 4.350 -0.086 0.000 0.290 26 T C -1.303 173.507 174.700 0.184 0.000 1.052 26 T CA -1.717 60.420 62.100 0.061 0.000 1.017 26 T CB 2.748 71.658 68.868 0.069 0.000 1.137 26 T HN 0.845 9.270 8.240 0.308 0.000 0.511 27 I N -5.793 114.854 120.570 0.128 0.000 2.957 27 I HA 0.991 5.490 4.170 0.187 -0.217 0.310 27 I C -1.917 174.314 176.117 0.190 0.000 1.063 27 I CA -3.211 58.190 61.300 0.168 0.000 1.033 27 I CB 4.799 42.871 38.000 0.120 0.000 1.230 27 I HN 0.168 8.433 8.210 0.093 0.000 0.447 28 A N 0.561 123.482 122.820 0.168 0.000 2.449 28 A HA 0.352 4.729 4.320 0.096 0.000 0.302 28 A C -2.935 174.730 177.584 0.136 0.000 1.048 28 A CA -1.358 50.751 52.037 0.120 0.000 0.708 28 A CB 2.901 21.939 19.000 0.062 0.000 1.274 28 A HN 0.755 8.895 8.150 0.148 0.099 0.410 29 D N 1.936 122.386 120.400 0.084 0.000 2.371 29 D HA -0.157 4.688 4.640 0.124 -0.130 0.256 29 D C -0.551 175.765 176.300 0.027 0.000 1.193 29 D CA 0.285 54.325 54.000 0.067 0.000 0.881 29 D CB 0.398 41.195 40.800 -0.006 0.000 1.143 29 D HN 0.021 8.373 8.370 -0.030 0.000 0.473 30 S N 5.106 120.824 115.700 0.031 0.000 2.704 30 S HA 0.546 5.019 4.470 0.005 0.000 0.305 30 S C 0.023 174.626 174.600 0.004 0.000 1.107 30 S CA -2.620 55.587 58.200 0.012 0.000 0.993 30 S CB 1.275 64.482 63.200 0.011 0.000 1.110 30 S HN 0.091 8.427 8.310 0.044 0.000 0.534 31 P HA 0.108 4.524 4.420 -0.006 0.000 0.228 31 P C -0.400 176.891 177.300 -0.015 0.000 1.151 31 P CA 1.502 64.597 63.100 -0.009 0.000 0.770 31 P CB 0.004 31.697 31.700 -0.013 0.000 0.786 32 T N -5.829 108.713 114.554 -0.019 0.000 3.085 32 T HA 0.184 4.508 4.350 -0.043 0.000 0.264 32 T C -0.201 174.483 174.700 -0.028 0.000 1.019 32 T CA -1.011 61.066 62.100 -0.037 0.000 0.910 32 T CB 1.812 70.645 68.868 -0.058 0.000 1.059 32 T HN -0.433 7.733 8.240 -0.013 0.066 0.542 33 G N 1.084 109.882 108.800 -0.004 0.000 2.343 33 G HA2 -0.220 3.749 3.960 0.016 0.000 0.562 33 G HA3 -0.220 3.742 3.960 0.004 0.000 0.562 33 G C -2.039 172.880 174.900 0.031 0.000 1.269 33 G CA -0.528 44.578 45.100 0.011 0.000 1.011 33 G HN -0.780 7.511 8.290 0.003 0.000 0.498 34 Q N 0.864 120.689 119.800 0.041 0.000 2.340 34 Q HA 0.414 4.976 4.340 0.093 -0.166 0.249 34 Q C 0.279 176.309 176.000 0.049 0.000 0.957 34 Q CA -0.468 55.374 55.803 0.065 0.000 0.882 34 Q CB 0.729 29.501 28.738 0.057 0.000 1.235 34 Q HN 0.253 8.541 8.270 0.029 0.000 0.439 35 R N -0.679 119.859 120.500 0.063 0.000 2.867 35 R HA 0.904 5.456 4.340 0.030 -0.194 0.268 35 R C -0.932 175.413 176.300 0.075 0.000 1.014 35 R CA -2.210 53.918 56.100 0.048 0.000 0.946 35 R CB 4.580 34.901 30.300 0.034 0.000 1.208 35 R HN 0.817 9.140 8.270 0.088 0.000 0.477 36 V N 1.769 121.714 119.914 0.051 0.000 2.479 36 V HA -0.059 4.315 4.120 0.185 -0.143 0.281 36 V C 0.565 176.710 176.094 0.084 0.000 1.031 36 V CA 1.016 63.365 62.300 0.083 0.000 1.038 36 V CB -0.885 30.922 31.823 -0.026 0.000 0.981 36 V HN -0.097 8.101 8.190 0.014 0.000 0.478 37 K N 10.546 131.018 120.400 0.121 0.000 1.980 37 K HA -0.113 4.246 4.320 0.065 0.000 0.208 37 K C -0.684 175.965 176.600 0.082 0.000 1.043 37 K CA 1.153 57.494 56.287 0.089 0.000 0.938 37 K CB 0.768 33.324 32.500 0.093 0.000 0.724 37 K HN 0.638 8.871 8.250 0.177 0.123 0.438 38 Q N -4.275 115.594 119.800 0.115 0.000 2.391 38 Q HA 0.241 4.780 4.340 0.070 -0.157 0.279 38 Q C -2.166 173.925 176.000 0.151 0.000 1.028 38 Q CA -0.910 54.953 55.803 0.099 0.000 0.836 38 Q CB 3.566 32.349 28.738 0.076 0.000 1.414 38 Q HN -0.721 7.646 8.270 0.161 0.000 0.397 39 I N 4.430 125.069 120.570 0.116 0.000 2.428 39 I HA -0.143 4.183 4.170 0.261 0.000 0.289 39 I C -0.272 175.918 176.117 0.122 0.000 1.019 39 I CA 1.053 62.440 61.300 0.146 0.000 1.351 39 I CB 0.928 38.970 38.000 0.069 0.000 1.412 39 I HN 0.650 9.299 8.210 0.073 -0.395 0.513 40 L N 5.337 126.647 121.223 0.146 0.000 2.817 40 L HA 0.321 4.707 4.340 0.077 0.000 0.248 40 L C -0.324 176.601 176.870 0.092 0.000 1.133 40 L CA 0.153 55.053 54.840 0.101 0.000 0.935 40 L CB 1.827 43.940 42.059 0.089 0.000 1.266 40 L HN 0.840 9.092 8.230 0.210 0.104 0.535 41 D N -0.495 119.975 120.400 0.117 0.000 2.452 41 D HA 0.191 4.874 4.640 0.072 0.000 0.226 41 D C -0.425 175.937 176.300 0.103 0.000 1.366 41 D CA -0.108 53.952 54.000 0.099 0.000 0.986 41 D CB 2.141 43.004 40.800 0.105 0.000 1.420 41 D HN -0.434 8.029 8.370 0.155 0.000 0.583 42 I N 5.196 125.806 120.570 0.067 0.000 2.127 42 I HA -0.449 3.747 4.170 0.043 0.000 0.241 42 I C 1.918 178.067 176.117 0.053 0.000 1.075 42 I CA 3.174 64.503 61.300 0.048 0.000 1.334 42 I CB 0.474 38.492 38.000 0.030 0.000 1.040 42 I HN 0.415 8.658 8.210 0.056 0.000 0.405 43 Q N -3.101 116.732 119.800 0.055 0.000 2.515 43 Q HA -0.213 4.156 4.340 0.048 0.000 0.212 43 Q C 1.354 177.408 176.000 0.089 0.000 0.970 43 Q CA 1.315 57.153 55.803 0.057 0.000 0.941 43 Q CB -0.503 28.260 28.738 0.042 0.000 0.998 43 Q HN 0.047 8.405 8.270 0.050 -0.058 0.518 44 G N -3.703 105.173 108.800 0.127 0.000 2.534 44 G HA2 -0.006 4.066 3.960 0.186 0.000 0.217 44 G HA3 -0.006 4.130 3.960 0.243 -0.031 0.217 44 G C -0.808 174.265 174.900 0.288 0.000 1.128 44 G CA 0.579 45.807 45.100 0.213 0.000 0.784 44 G HN -0.192 8.068 8.290 0.116 0.100 0.542 45 C N -3.463 115.930 119.300 0.156 0.000 3.235 45 C HA 0.554 5.060 4.460 0.077 0.000 0.198 45 C C -2.697 172.279 174.990 -0.023 0.000 1.527 45 C CA -3.730 55.308 59.018 0.034 0.000 1.167 45 C CB -0.309 27.331 27.740 -0.167 0.000 1.938 45 C HN 0.049 8.170 8.230 0.109 0.175 0.593 46 P HA -0.064 4.354 4.420 -0.003 0.000 0.264 46 P C 0.147 177.431 177.300 -0.027 0.000 1.229 46 P CA 1.362 64.461 63.100 -0.002 0.000 0.780 46 P CB -0.805 30.903 31.700 0.014 0.000 0.808 47 G N 1.485 110.262 108.800 -0.040 0.000 2.201 47 G HA2 -0.317 3.619 3.960 -0.039 0.000 0.212 47 G HA3 -0.317 3.616 3.960 -0.045 0.000 0.212 47 G C -0.874 173.979 174.900 -0.078 0.000 0.994 47 G CA -0.352 44.719 45.100 -0.049 0.000 0.644 47 G HN -0.062 8.207 8.290 -0.035 0.000 0.508 48 L N -0.216 120.937 121.223 -0.117 0.000 2.380 48 L HA -0.013 4.228 4.340 -0.165 0.000 0.273 48 L C -0.384 176.416 176.870 -0.117 0.000 1.138 48 L CA 0.878 55.617 54.840 -0.169 0.000 0.832 48 L CB 0.497 42.372 42.059 -0.307 0.000 1.124 48 L HN -0.070 8.039 8.230 -0.113 0.053 0.454 49 C N 3.873 123.113 119.300 -0.100 0.000 3.385 49 C HA 0.181 4.611 4.460 -0.050 0.000 0.288 49 C C -0.965 173.995 174.990 -0.049 0.000 1.429 49 C CA -1.494 57.488 59.018 -0.060 0.000 1.778 49 C CB 0.310 28.023 27.740 -0.045 0.000 2.503 49 C HN 0.123 8.483 8.230 -0.109 -0.195 0.646 50 E N -2.175 117.986 120.200 -0.066 0.000 8.380 50 E HA -0.362 3.958 4.350 -0.050 0.000 0.467 50 E C 0.329 176.914 176.600 -0.024 0.000 0.976 50 E CA 0.871 57.248 56.400 -0.039 0.000 1.699 50 E CB -0.097 29.595 29.700 -0.013 0.000 0.997 50 E HN -0.520 7.777 8.360 -0.105 0.000 0.265 51 G N -0.447 108.348 108.800 -0.009 0.000 2.216 51 G HA2 -0.422 3.543 3.960 0.008 0.000 0.269 51 G HA3 -0.422 3.538 3.960 0.001 0.000 0.269 51 G C -1.080 173.817 174.900 -0.005 0.000 0.981 51 G CA 0.465 45.565 45.100 -0.001 0.000 0.658 51 G HN 0.029 8.319 8.290 0.001 0.000 0.539 52 D N -0.769 119.618 120.400 -0.021 0.000 2.378 52 D HA -0.140 4.501 4.640 0.001 0.000 0.238 52 D C -1.178 175.119 176.300 -0.005 0.000 1.180 52 D CA 0.905 54.895 54.000 -0.017 0.000 0.895 52 D CB 0.576 41.347 40.800 -0.047 0.000 1.192 52 D HN -0.515 7.708 8.370 -0.036 0.125 0.438 53 L N 1.244 122.479 121.223 0.020 0.000 2.294 53 L HA 0.383 4.860 4.340 0.017 -0.127 0.283 53 L C -0.939 175.952 176.870 0.034 0.000 1.015 53 L CA -1.363 53.496 54.840 0.030 0.000 0.831 53 L CB 1.377 43.465 42.059 0.047 0.000 1.217 53 L HN 0.362 8.615 8.230 0.038 0.000 0.420 54 I N 6.979 127.560 120.570 0.018 0.000 2.598 54 I HA -0.321 3.850 4.170 0.002 0.000 0.284 54 I C -1.026 175.107 176.117 0.027 0.000 1.140 54 I CA 2.620 63.928 61.300 0.013 0.000 1.420 54 I CB -0.259 37.746 38.000 0.008 0.000 1.387 54 I HN 0.904 9.019 8.210 0.019 0.106 0.553 55 V N 6.807 126.740 119.914 0.030 0.000 3.029 55 V HA 0.163 4.306 4.120 0.038 0.000 0.230 55 V C -0.939 175.168 176.094 0.022 0.000 1.254 55 V CA 1.471 63.795 62.300 0.041 0.000 1.276 55 V CB 2.255 34.124 31.823 0.078 0.000 1.080 55 V HN 0.443 8.644 8.190 0.019 0.000 0.495 56 E N -1.828 118.379 120.200 0.012 0.000 2.317 56 E HA 0.853 5.384 4.350 0.008 -0.176 0.270 56 E C -1.579 175.021 176.600 -0.000 0.000 0.885 56 E CA -1.756 54.648 56.400 0.006 0.000 0.760 56 E CB 4.362 34.066 29.700 0.007 0.000 1.227 56 E HN -0.241 8.124 8.360 0.008 0.000 0.434 57 I N 1.327 121.899 120.570 0.003 0.000 2.447 57 I HA 0.302 4.582 4.170 0.001 -0.109 0.287 57 I C -0.497 175.630 176.117 0.017 0.000 1.023 57 I CA -0.978 60.326 61.300 0.006 0.000 1.083 57 I CB 2.702 40.703 38.000 0.002 0.000 1.245 57 I HN 0.258 8.471 8.210 0.006 0.000 0.434 58 N N 8.724 127.438 118.700 0.023 0.000 2.716 58 N HA -0.396 4.361 4.740 0.027 0.000 0.250 58 N C -0.744 174.777 175.510 0.018 0.000 1.033 58 N CA 1.485 54.551 53.050 0.026 0.000 0.727 58 N CB -1.734 36.775 38.487 0.036 0.000 0.950 58 N HN 1.093 9.487 8.380 0.024 0.000 0.541 59 Q N -11.480 108.327 119.800 0.013 0.000 2.362 59 Q HA -0.585 3.759 4.340 0.008 0.000 0.220 59 Q C -1.090 174.916 176.000 0.010 0.000 0.713 59 Q CA 1.630 57.439 55.803 0.010 0.000 1.345 59 Q CB -2.122 26.621 28.738 0.009 0.000 1.570 59 Q HN 0.406 8.668 8.270 0.011 0.014 0.701 60 Q N 0.254 120.061 119.800 0.011 0.000 2.314 60 Q HA -0.060 4.286 4.340 0.010 0.000 0.258 60 Q C -0.779 175.227 176.000 0.009 0.000 0.954 60 Q CA -0.289 55.520 55.803 0.010 0.000 0.890 60 Q CB 1.623 30.367 28.738 0.011 0.000 1.210 60 Q HN -0.175 7.911 8.270 0.013 0.192 0.410 61 N N 6.097 124.803 118.700 0.009 0.000 2.411 61 N HA -0.109 4.639 4.740 0.012 0.000 0.259 61 N C -0.290 175.225 175.510 0.009 0.000 1.103 61 N CA 0.610 53.666 53.050 0.011 0.000 0.954 61 N CB 0.275 38.768 38.487 0.011 0.000 1.085 61 N HN 0.444 8.829 8.380 0.009 0.000 0.485 62 V N 1.458 121.377 119.914 0.010 0.000 3.329 62 V HA 0.468 4.591 4.120 0.006 0.000 0.317 62 V C -0.393 175.707 176.094 0.010 0.000 1.495 62 V CA -1.234 61.070 62.300 0.007 0.000 1.105 62 V CB 1.133 32.956 31.823 0.001 0.000 0.985 62 V HN 0.579 8.777 8.190 0.012 0.000 0.475 63 Q N 0.906 120.714 119.800 0.013 0.000 2.002 63 Q HA -0.344 4.002 4.340 0.011 0.000 0.204 63 Q C 1.642 177.646 176.000 0.007 0.000 0.988 63 Q CA 3.488 59.297 55.803 0.011 0.000 0.843 63 Q CB -0.272 28.473 28.738 0.012 0.000 0.908 63 Q HN -0.388 7.892 8.270 0.016 0.000 0.420 64 N N -3.829 114.876 118.700 0.008 0.000 2.467 64 N HA -0.092 4.651 4.740 0.005 0.000 0.184 64 N C -0.815 174.701 175.510 0.011 0.000 1.106 64 N CA -0.001 53.054 53.050 0.007 0.000 0.892 64 N CB -0.418 38.072 38.487 0.006 0.000 0.969 64 N HN -0.051 8.334 8.380 0.008 0.000 0.454 65 L N -0.038 121.192 121.223 0.012 0.000 2.490 65 L HA -0.040 4.308 4.340 0.013 0.000 0.274 65 L C -0.070 176.814 176.870 0.024 0.000 1.201 65 L CA 0.449 55.297 54.840 0.013 0.000 0.869 65 L CB 0.088 42.151 42.059 0.006 0.000 1.123 65 L HN -0.464 7.608 8.230 0.010 0.164 0.484 66 S N 2.874 118.592 115.700 0.030 0.000 2.580 66 S HA -0.188 4.318 4.470 0.059 0.000 0.266 66 S C 0.956 175.602 174.600 0.078 0.000 1.354 66 S CA 0.245 58.478 58.200 0.056 0.000 1.008 66 S CB 1.194 64.425 63.200 0.051 0.000 0.898 66 S HN -0.039 8.285 8.310 0.023 0.000 0.555 67 H N 2.564 121.636 119.070 0.003 0.000 2.321 67 H HA -0.334 4.336 4.556 0.006 -0.111 0.295 67 H C 1.746 177.076 175.328 0.004 0.000 1.102 67 H CA 5.202 61.253 56.048 0.004 0.000 1.266 67 H CB -0.053 29.712 29.762 0.004 0.000 1.363 67 H HN 0.709 9.107 8.280 0.197 0.000 0.492 68 T N -1.098 113.515 114.554 0.099 0.000 2.720 68 T HA -0.412 3.952 4.350 0.024 0.000 0.268 68 T C 2.412 177.096 174.700 -0.026 0.000 1.037 68 T CA 4.451 66.572 62.100 0.035 0.000 1.144 68 T CB -0.833 68.079 68.868 0.073 0.000 0.864 68 T HN 0.265 8.620 8.240 0.192 0.000 0.444 69 E N 1.176 121.369 120.200 -0.012 0.000 2.077 69 E HA -0.245 4.100 4.350 -0.008 0.000 0.193 69 E C 2.435 179.013 176.600 -0.037 0.000 0.989 69 E CA 2.967 59.358 56.400 -0.014 0.000 0.800 69 E CB -0.580 29.120 29.700 0.000 0.000 0.746 69 E HN -0.617 7.637 8.360 0.011 0.113 0.452 70 V N 0.098 119.972 119.914 -0.067 0.000 2.358 70 V HA -0.347 3.743 4.120 -0.050 0.000 0.246 70 V C 2.229 178.253 176.094 -0.116 0.000 1.047 70 V CA 3.660 65.909 62.300 -0.085 0.000 1.035 70 V CB -0.752 31.015 31.823 -0.094 0.000 0.658 70 V HN -0.446 7.704 8.190 -0.068 0.000 0.452 71 V N 1.188 120.987 119.914 -0.192 0.000 2.332 71 V HA -0.613 3.407 4.120 -0.167 0.000 0.248 71 V C 1.982 178.035 176.094 -0.068 0.000 1.055 71 V CA 4.816 67.015 62.300 -0.168 0.000 1.038 71 V CB -0.415 31.274 31.823 -0.225 0.000 0.651 71 V HN 0.220 8.259 8.190 -0.251 0.000 0.450 72 D N 0.155 120.526 120.400 -0.048 0.000 2.117 72 D HA -0.242 4.391 4.640 -0.011 0.000 0.197 72 D C 2.582 178.881 176.300 -0.001 0.000 0.987 72 D CA 3.801 57.791 54.000 -0.016 0.000 0.829 72 D CB 0.043 40.837 40.800 -0.010 0.000 0.961 72 D HN -0.322 7.913 8.370 -0.064 0.096 0.460 73 I N -0.027 120.541 120.570 -0.003 0.000 2.226 73 I HA -0.452 3.729 4.170 0.019 0.000 0.245 73 I C 2.079 178.223 176.117 0.045 0.000 1.100 73 I CA 4.075 65.385 61.300 0.015 0.000 1.374 73 I CB 0.113 38.117 38.000 0.006 0.000 1.057 73 I HN -0.314 7.885 8.210 -0.018 0.000 0.413 74 L N -2.045 119.205 121.223 0.046 0.000 2.275 74 L HA -0.317 4.152 4.340 0.215 0.000 0.215 74 L C 2.282 179.245 176.870 0.154 0.000 1.119 74 L CA 2.484 57.410 54.840 0.144 0.000 0.790 74 L CB -0.853 41.255 42.059 0.080 0.000 0.919 74 L HN -0.180 8.051 8.230 0.001 0.000 0.443 75 K N -1.348 119.089 120.400 0.063 0.000 2.062 75 K HA -0.335 4.002 4.320 0.028 0.000 0.205 75 K C 1.967 178.583 176.600 0.026 0.000 1.051 75 K CA 3.174 59.480 56.287 0.032 0.000 0.941 75 K CB -0.253 32.252 32.500 0.009 0.000 0.719 75 K HN -0.391 7.727 8.250 0.035 0.152 0.440 76 D N -2.227 118.191 120.400 0.030 0.000 2.149 76 D HA -0.208 4.440 4.640 0.014 0.000 0.198 76 D C 0.807 177.126 176.300 0.031 0.000 0.990 76 D CA 1.981 55.996 54.000 0.025 0.000 0.839 76 D CB 0.001 40.816 40.800 0.025 0.000 0.948 76 D HN -0.186 8.202 8.370 0.030 0.000 0.460 77 C N 0.584 119.921 119.300 0.063 0.000 2.563 77 C HA -0.087 4.413 4.460 0.067 0.000 0.411 77 C C -1.725 173.266 174.990 0.002 0.000 1.386 77 C CA -1.525 57.536 59.018 0.072 0.000 1.703 77 C CB -0.850 27.004 27.740 0.190 0.000 2.596 77 C HN -0.429 7.845 8.230 0.086 0.008 0.605 78 P HA 0.003 4.399 4.420 -0.041 0.000 0.271 78 P C -0.916 176.326 177.300 -0.098 0.000 1.216 78 P CA -0.281 62.794 63.100 -0.041 0.000 0.776 78 P CB 0.524 32.212 31.700 -0.020 0.000 0.881 79 I N 2.730 123.234 120.570 -0.109 0.000 2.634 79 I HA -0.329 3.847 4.170 -0.229 -0.144 0.284 79 I C 1.575 177.624 176.117 -0.113 0.000 1.124 79 I CA 0.047 61.258 61.300 -0.147 0.000 1.417 79 I CB -0.377 37.555 38.000 -0.113 0.000 1.396 79 I HN 0.164 8.328 8.210 -0.078 0.000 0.571 80 G N 6.768 115.490 108.800 -0.131 0.000 2.189 80 G HA2 -0.441 3.469 3.960 -0.083 0.000 0.267 80 G HA3 -0.441 3.481 3.960 -0.063 0.000 0.267 80 G C -0.307 174.561 174.900 -0.053 0.000 0.975 80 G CA 0.903 45.954 45.100 -0.082 0.000 0.644 80 G HN 0.824 8.870 8.290 -0.189 0.130 0.537 81 S N 0.878 116.545 115.700 -0.054 0.000 2.722 81 S HA 0.235 4.700 4.470 -0.008 0.000 0.292 81 S C -0.939 173.667 174.600 0.011 0.000 1.135 81 S CA -1.394 56.796 58.200 -0.016 0.000 1.003 81 S CB 1.714 64.907 63.200 -0.012 0.000 1.067 81 S HN -0.643 7.546 8.310 -0.086 0.070 0.546 82 E N 0.677 120.900 120.200 0.038 0.000 2.404 82 E HA 0.171 4.745 4.350 0.098 -0.166 0.261 82 E C 0.319 176.984 176.600 0.109 0.000 1.074 82 E CA 0.890 57.335 56.400 0.076 0.000 0.917 82 E CB 0.758 30.493 29.700 0.058 0.000 0.965 82 E HN 0.178 8.555 8.360 0.027 0.000 0.433 83 T N 4.565 119.220 114.554 0.169 0.000 2.933 83 T HA 0.252 4.783 4.350 0.133 -0.101 0.305 83 T C -1.696 173.079 174.700 0.125 0.000 1.092 83 T CA -0.612 61.598 62.100 0.183 0.000 1.008 83 T CB 3.050 72.132 68.868 0.357 0.000 1.102 83 T HN 0.520 8.871 8.240 0.184 0.000 0.469 84 S N 5.837 121.583 115.700 0.076 0.000 2.474 84 S HA 0.545 5.165 4.470 0.037 -0.128 0.321 84 S C -1.891 172.721 174.600 0.019 0.000 1.080 84 S CA -0.047 58.177 58.200 0.040 0.000 1.106 84 S CB 1.141 64.359 63.200 0.030 0.000 0.984 84 S HN 0.450 9.113 8.310 0.074 -0.310 0.464 85 L N 6.085 127.306 121.223 -0.004 0.000 2.330 85 L HA 0.659 5.130 4.340 -0.014 -0.139 0.271 85 L C -1.852 175.001 176.870 -0.028 0.000 1.013 85 L CA -0.989 53.836 54.840 -0.025 0.000 0.816 85 L CB 4.034 46.057 42.059 -0.060 0.000 1.287 85 L HN 0.765 8.991 8.230 -0.007 0.000 0.435 86 I N -0.413 120.143 120.570 -0.024 0.000 2.447 86 I HA 0.574 4.922 4.170 -0.031 -0.197 0.287 86 I C -0.943 175.163 176.117 -0.018 0.000 1.023 86 I CA -1.186 60.100 61.300 -0.023 0.000 1.083 86 I CB 1.458 39.449 38.000 -0.015 0.000 1.245 86 I HN 0.786 8.887 8.210 -0.018 0.098 0.434 87 I N 0.910 121.464 120.570 -0.026 0.000 2.910 87 I HA 0.843 5.176 4.170 0.022 -0.149 0.310 87 I C -1.941 174.178 176.117 0.002 0.000 1.043 87 I CA -3.408 57.890 61.300 -0.003 0.000 1.053 87 I CB 3.611 41.595 38.000 -0.027 0.000 1.242 87 I HN 0.656 8.842 8.210 -0.040 0.000 0.452 88 H N 3.072 122.126 119.070 -0.027 0.000 2.742 88 H HA 0.213 4.759 4.556 -0.018 0.000 0.302 88 H C -0.831 174.484 175.328 -0.022 0.000 1.069 88 H CA 0.995 57.031 56.048 -0.020 0.000 1.446 88 H CB 1.200 30.952 29.762 -0.015 0.000 1.462 88 H HN -0.092 8.278 8.280 0.150 0.000 0.499 89 R N 6.323 126.699 120.500 -0.207 0.000 2.781 89 R HA 0.112 4.452 4.340 -0.001 0.000 0.268 89 R C -1.061 175.157 176.300 -0.137 0.000 1.047 89 R CA -0.789 55.256 56.100 -0.091 0.000 0.925 89 R CB 3.492 33.751 30.300 -0.067 0.000 1.246 89 R HN 0.010 7.997 8.270 -0.471 0.000 0.456 90 G N 1.372 110.136 108.800 -0.061 0.000 2.460 90 G HA2 -0.201 3.741 3.960 -0.030 0.000 0.259 90 G HA3 -0.201 3.719 3.960 -0.066 0.000 0.259 90 G C 0.430 175.307 174.900 -0.039 0.000 0.959 90 G CA -0.318 44.751 45.100 -0.051 0.000 1.330 90 G HN 0.281 8.551 8.290 -0.034 0.000 0.451 91 S N 1.623 117.323 115.700 -0.000 0.000 2.345 91 S HA -0.096 4.392 4.470 0.029 0.000 0.220 91 S C 1.256 175.858 174.600 0.003 0.000 1.031 91 S CA 1.586 59.797 58.200 0.018 0.000 0.996 91 S CB 0.490 63.709 63.200 0.032 0.000 0.882 91 S HN 0.228 8.541 8.310 0.006 0.000 0.445 92 G N -0.599 108.201 108.800 -0.001 0.000 2.677 92 G HA2 0.267 4.223 3.960 -0.006 0.000 0.291 92 G HA3 0.267 4.227 3.960 0.000 0.000 0.291 92 G C -3.111 171.786 174.900 -0.006 0.000 1.435 92 G CA -0.719 44.379 45.100 -0.004 0.000 0.826 92 G HN -0.689 7.601 8.290 -0.001 0.000 0.491 93 P HA 0.235 4.650 4.420 -0.009 0.000 0.282 93 P C -1.316 175.981 177.300 -0.005 0.000 1.262 93 P CA -0.317 62.778 63.100 -0.007 0.000 0.773 93 P CB 0.490 32.185 31.700 -0.008 0.000 0.879 94 S N 2.293 117.990 115.700 -0.005 0.000 2.584 94 S HA 0.015 4.483 4.470 -0.004 0.000 0.282 94 S C -0.901 173.697 174.600 -0.005 0.000 1.138 94 S CA 0.460 58.658 58.200 -0.004 0.000 0.987 94 S CB 1.246 64.445 63.200 -0.002 0.000 1.137 94 S HN -0.101 8.205 8.310 -0.007 0.000 0.457 95 S N 2.281 117.978 115.700 -0.004 0.000 3.559 95 S HA -0.184 4.283 4.470 -0.004 0.000 0.369 95 S C -0.277 174.320 174.600 -0.006 0.000 0.987 95 S CA 0.665 58.863 58.200 -0.004 0.000 1.187 95 S CB -0.249 62.949 63.200 -0.003 0.000 0.914 95 S HN 0.179 8.487 8.310 -0.004 0.000 0.480 96 G N 0.000 108.796 108.800 -0.007 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 96 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 96 G HN 0.000 8.286 8.290 -0.007 0.000 0.925