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 1j6q_1_A DATA FIRST_RESID 32 DATA SEQUENCE SNLNLFYTPS EIVNGKTDTG VKPEAGQRIR VGGMVTVGSM VRDPNSLHVQ DATA SEQUENCE FAVHDSLGGE ILVTYDDLLP DLFREGQGIV AQGVLGEDGK LAATEVLAKH 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 32 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 32 S C 0.000 174.581 174.600 -0.032 0.000 1.055 32 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 32 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 33 N N 2.030 120.706 118.700 -0.040 0.000 2.521 33 N HA 0.117 4.826 4.740 -0.051 0.000 0.269 33 N C -1.860 173.609 175.510 -0.068 0.000 1.079 33 N CA 0.569 53.588 53.050 -0.052 0.000 0.980 33 N CB 1.407 39.864 38.487 -0.050 0.000 1.667 33 N HN -0.292 8.064 8.380 -0.039 0.000 0.498 34 L N 3.878 125.050 121.223 -0.084 0.000 2.511 34 L HA 0.072 4.354 4.340 -0.097 0.000 0.239 34 L C -0.717 176.068 176.870 -0.142 0.000 1.400 34 L CA 0.105 54.878 54.840 -0.111 0.000 1.226 34 L CB -1.372 40.609 42.059 -0.131 0.000 1.475 34 L HN 0.520 8.703 8.230 -0.079 0.000 0.428 35 N N 3.524 122.143 118.700 -0.135 0.000 3.193 35 N HA -0.047 4.574 4.740 -0.198 0.000 0.312 35 N C -1.292 174.059 175.510 -0.264 0.000 1.261 35 N CA 0.429 53.366 53.050 -0.190 0.000 1.208 35 N CB -0.792 37.600 38.487 -0.159 0.000 1.471 35 N HN 0.204 8.445 8.380 -0.105 0.076 0.548 36 L N -3.010 118.066 121.223 -0.245 0.000 2.358 36 L HA 0.616 4.857 4.340 -0.166 0.000 0.268 36 L C -1.969 174.756 176.870 -0.241 0.000 1.032 36 L CA -1.201 53.522 54.840 -0.194 0.000 0.805 36 L CB 1.881 43.889 42.059 -0.085 0.000 1.253 36 L HN -0.139 7.892 8.230 -0.225 0.064 0.452 37 F N -1.111 118.877 119.950 0.063 0.000 2.404 37 F HA 0.580 5.365 4.527 0.116 -0.189 0.358 37 F C 0.261 176.197 175.800 0.226 0.000 1.120 37 F CA -0.414 57.656 58.000 0.118 0.000 1.144 37 F CB 0.309 39.364 39.000 0.091 0.000 1.133 37 F HN 0.059 8.587 8.300 0.380 0.000 0.495 38 Y N 5.079 125.478 120.300 0.164 0.000 2.462 38 Y HA 0.358 4.973 4.550 0.108 0.000 0.346 38 Y C -1.273 174.692 175.900 0.107 0.000 0.976 38 Y CA -1.519 56.646 58.100 0.108 0.000 1.044 38 Y CB 4.173 42.669 38.460 0.061 0.000 1.230 38 Y HN 0.832 9.323 8.280 0.351 0.000 0.455 39 T N 2.567 117.122 114.554 0.002 0.000 2.919 39 T HA 0.560 5.160 4.350 0.057 -0.216 0.302 39 T C -0.402 174.286 174.700 -0.020 0.000 1.031 39 T CA -2.971 59.121 62.100 -0.013 0.000 1.127 39 T CB -0.135 68.689 68.868 -0.073 0.000 0.952 39 T HN 0.078 8.208 8.240 -0.183 0.000 0.540 40 P HA -0.229 4.236 4.420 0.074 0.000 0.215 40 P C 0.790 178.100 177.300 0.017 0.000 1.157 40 P CA 2.067 65.200 63.100 0.056 0.000 0.874 40 P CB -0.281 31.476 31.700 0.095 0.000 0.790 41 S N -1.467 114.233 115.700 -0.000 0.000 2.380 41 S HA -0.413 4.144 4.470 0.010 -0.081 0.229 41 S C 1.795 176.360 174.600 -0.058 0.000 1.043 41 S CA 3.330 61.520 58.200 -0.016 0.000 1.038 41 S CB -0.786 62.402 63.200 -0.020 0.000 0.872 41 S HN -0.021 8.293 8.310 0.008 0.000 0.456 42 E N 1.964 122.080 120.200 -0.139 0.000 2.023 42 E HA -0.217 4.019 4.350 -0.190 0.000 0.196 42 E C 2.442 178.974 176.600 -0.114 0.000 1.003 42 E CA 2.481 58.738 56.400 -0.239 0.000 0.809 42 E CB 0.106 29.419 29.700 -0.644 0.000 0.755 42 E HN -0.622 7.510 8.360 -0.149 0.139 0.449 43 I N -6.501 114.038 120.570 -0.051 0.000 3.539 43 I HA -0.043 4.166 4.170 0.065 0.000 0.297 43 I C -0.935 175.201 176.117 0.031 0.000 1.284 43 I CA 0.790 62.116 61.300 0.043 0.000 1.355 43 I CB -2.048 36.018 38.000 0.109 0.000 1.144 43 I HN -0.575 7.522 8.210 -0.072 0.070 0.495 44 V N 1.656 121.577 119.914 0.013 0.000 3.570 44 V HA -0.052 4.080 4.120 0.020 0.000 0.193 44 V C -0.058 176.042 176.094 0.009 0.000 1.386 44 V CA 0.924 63.233 62.300 0.015 0.000 1.285 44 V CB 2.141 33.975 31.823 0.019 0.000 1.237 44 V HN -0.194 7.863 8.190 -0.005 0.130 0.553 45 N N 2.311 121.011 118.700 -0.001 0.000 2.605 45 N HA -0.090 4.652 4.740 0.003 0.000 0.282 45 N C -0.024 175.488 175.510 0.004 0.000 1.206 45 N CA 1.325 54.374 53.050 -0.001 0.000 1.074 45 N CB -1.139 37.342 38.487 -0.010 0.000 1.434 45 N HN -0.204 8.169 8.380 -0.011 0.000 0.506 46 G N 1.866 110.672 108.800 0.011 0.000 2.326 46 G HA2 -0.361 3.608 3.960 0.015 0.000 0.286 46 G HA3 -0.361 3.607 3.960 0.014 0.000 0.286 46 G C -1.303 173.613 174.900 0.026 0.000 1.096 46 G CA 0.742 45.852 45.100 0.016 0.000 1.003 46 G HN 0.477 8.727 8.290 0.011 0.047 0.503 47 K N -1.863 118.556 120.400 0.033 0.000 2.712 47 K HA 0.162 4.515 4.320 0.056 0.000 0.311 47 K C 0.774 177.401 176.600 0.045 0.000 1.218 47 K CA -0.499 55.819 56.287 0.052 0.000 0.987 47 K CB 1.339 33.885 32.500 0.078 0.000 3.372 47 K HN -0.739 7.527 8.250 0.026 0.000 1.126 48 T N 3.064 117.650 114.554 0.052 0.000 2.614 48 T HA -0.267 4.105 4.350 0.036 0.000 0.263 48 T C 2.364 177.079 174.700 0.024 0.000 1.055 48 T CA 4.079 66.203 62.100 0.040 0.000 1.162 48 T CB 0.038 68.936 68.868 0.050 0.000 0.863 48 T HN 0.187 8.467 8.240 0.067 0.000 0.414 49 D N 1.072 121.485 120.400 0.022 0.000 2.192 49 D HA -0.282 4.364 4.640 0.011 0.000 0.189 49 D C 1.144 177.451 176.300 0.011 0.000 1.007 49 D CA 2.766 56.775 54.000 0.014 0.000 0.859 49 D CB -0.029 40.780 40.800 0.015 0.000 0.936 49 D HN -0.051 8.335 8.370 0.027 0.000 0.447 50 T N -3.574 110.988 114.554 0.014 0.000 3.100 50 T HA -0.026 4.329 4.350 0.008 0.000 0.253 50 T C 0.460 175.166 174.700 0.011 0.000 1.118 50 T CA 0.119 62.226 62.100 0.011 0.000 1.058 50 T CB 0.551 69.427 68.868 0.012 0.000 0.953 50 T HN -0.108 8.142 8.240 0.017 0.000 0.515 51 G N 1.537 110.345 108.800 0.013 0.000 2.356 51 G HA2 -0.267 3.752 3.960 0.015 0.000 0.296 51 G HA3 -0.267 3.697 3.960 0.008 0.000 0.296 51 G C 0.436 175.344 174.900 0.013 0.000 1.022 51 G CA 1.282 46.390 45.100 0.012 0.000 0.961 51 G HN -0.158 7.921 8.290 0.016 0.220 0.510 52 V N -8.542 111.383 119.914 0.018 0.000 2.575 52 V HA 0.111 4.238 4.120 0.013 0.000 0.242 52 V C 0.379 176.485 176.094 0.021 0.000 1.045 52 V CA 1.599 63.910 62.300 0.017 0.000 1.065 52 V CB 0.455 32.289 31.823 0.018 0.000 0.717 52 V HN -0.077 8.118 8.190 0.022 0.008 0.467 53 K N -0.723 119.695 120.400 0.030 0.000 2.230 53 K HA 0.337 4.672 4.320 0.025 0.000 0.219 53 K C -1.631 174.984 176.600 0.026 0.000 1.033 53 K CA -0.224 56.083 56.287 0.033 0.000 0.937 53 K CB -1.139 31.392 32.500 0.052 0.000 1.018 53 K HN -0.238 8.033 8.250 0.035 0.000 0.463 54 P HA 0.097 4.521 4.420 0.005 0.000 0.280 54 P C -1.109 176.199 177.300 0.012 0.000 1.300 54 P CA -0.391 62.721 63.100 0.020 0.000 0.785 54 P CB 0.015 31.736 31.700 0.034 0.000 0.874 55 E N 4.583 124.784 120.200 0.002 0.000 2.404 55 E HA -0.120 4.231 4.350 0.001 0.000 0.261 55 E C 0.200 176.796 176.600 -0.006 0.000 1.074 55 E CA -0.084 56.314 56.400 -0.002 0.000 0.917 55 E CB 0.796 30.492 29.700 -0.006 0.000 0.965 55 E HN -0.004 8.355 8.360 -0.002 0.000 0.433 56 A N 1.294 124.109 122.820 -0.008 0.000 2.429 56 A HA -0.322 3.991 4.320 -0.011 0.000 0.242 56 A C 0.642 178.215 177.584 -0.018 0.000 1.088 56 A CA 1.185 53.214 52.037 -0.013 0.000 0.784 56 A CB 0.039 19.031 19.000 -0.014 0.000 1.038 56 A HN 0.256 8.403 8.150 -0.006 0.000 0.501 57 G N -0.436 108.350 108.800 -0.022 0.000 2.175 57 G HA2 -0.443 3.545 3.960 -0.028 0.000 0.244 57 G HA3 -0.443 3.503 3.960 -0.024 0.000 0.244 57 G C -0.756 174.126 174.900 -0.029 0.000 0.982 57 G CA -0.197 44.888 45.100 -0.026 0.000 0.641 57 G HN 0.477 8.632 8.290 -0.024 0.121 0.527 58 Q N -0.129 119.653 119.800 -0.030 0.000 2.222 58 Q HA 0.108 4.425 4.340 -0.039 0.000 0.252 58 Q C -0.568 175.405 176.000 -0.045 0.000 0.926 58 Q CA -0.819 54.961 55.803 -0.038 0.000 0.899 58 Q CB 1.487 30.202 28.738 -0.039 0.000 1.250 58 Q HN -0.495 7.700 8.270 -0.026 0.059 0.441 59 R N 1.387 121.854 120.500 -0.055 0.000 2.390 59 R HA 0.382 4.862 4.340 -0.058 -0.175 0.291 59 R C -0.209 176.041 176.300 -0.084 0.000 1.070 59 R CA 0.194 56.255 56.100 -0.065 0.000 1.014 59 R CB 1.060 31.317 30.300 -0.071 0.000 1.007 59 R HN 0.204 8.441 8.270 -0.056 0.000 0.466 60 I N -4.961 115.559 120.570 -0.083 0.000 3.279 60 I HA 0.762 5.017 4.170 -0.153 -0.176 0.315 60 I C -2.390 173.664 176.117 -0.106 0.000 1.225 60 I CA -2.565 58.670 61.300 -0.108 0.000 0.947 60 I CB 4.345 42.300 38.000 -0.076 0.000 1.293 60 I HN -0.494 7.676 8.210 -0.067 0.000 0.468 61 R N -1.583 118.832 120.500 -0.141 0.000 2.393 61 R HA 0.627 5.097 4.340 -0.045 -0.157 0.315 61 R C -0.964 175.374 176.300 0.062 0.000 0.952 61 R CA -1.859 54.176 56.100 -0.109 0.000 0.842 61 R CB 1.875 31.931 30.300 -0.408 0.000 1.163 61 R HN 0.606 8.778 8.270 -0.163 0.000 0.450 62 V N 5.242 125.237 119.914 0.135 0.000 2.686 62 V HA 0.493 4.923 4.120 0.216 -0.181 0.295 62 V C -1.749 174.497 176.094 0.255 0.000 1.055 62 V CA -1.197 61.222 62.300 0.199 0.000 1.050 62 V CB 2.042 33.974 31.823 0.182 0.000 0.984 62 V HN 0.721 8.985 8.190 0.124 0.000 0.482 63 G N 5.664 114.619 108.800 0.258 0.000 2.723 63 G HA2 0.793 5.076 3.960 0.263 0.000 0.295 63 G HA3 0.793 4.932 3.960 0.298 0.000 0.295 63 G C -2.562 172.434 174.900 0.161 0.000 1.464 63 G CA -0.719 44.533 45.100 0.253 0.000 1.012 63 G HN 0.671 9.005 8.290 0.231 0.095 0.522 64 G N 2.730 111.606 108.800 0.126 0.000 2.489 64 G HA2 0.816 4.783 3.960 0.013 0.000 0.305 64 G HA3 0.816 4.880 3.960 0.051 -0.074 0.305 64 G C -2.798 172.092 174.900 -0.016 0.000 1.311 64 G CA 0.524 45.650 45.100 0.043 0.000 0.813 64 G HN 0.250 8.629 8.290 0.148 0.000 0.480 65 M N -2.677 116.840 119.600 -0.139 0.000 2.238 65 M HA 0.573 5.074 4.480 -0.175 -0.126 0.350 65 M C -1.032 175.208 176.300 -0.100 0.000 1.138 65 M CA -0.425 54.751 55.300 -0.208 0.000 1.040 65 M CB 2.480 34.885 32.600 -0.325 0.000 1.639 65 M HN 0.698 8.865 8.290 -0.205 0.000 0.451 66 V N 6.441 126.306 119.914 -0.082 0.000 2.439 66 V HA -0.028 4.190 4.120 0.163 0.000 0.271 66 V C 0.306 176.464 176.094 0.107 0.000 1.040 66 V CA 0.376 62.673 62.300 -0.005 0.000 1.002 66 V CB -0.570 31.034 31.823 -0.366 0.000 1.000 66 V HN 0.802 8.884 8.190 -0.179 0.000 0.477 67 T N 9.895 124.605 114.554 0.260 0.000 2.793 67 T HA -0.168 4.297 4.350 0.192 0.000 0.289 67 T C 1.023 175.783 174.700 0.100 0.000 0.956 67 T CA 1.790 63.995 62.100 0.176 0.000 1.177 67 T CB 0.219 69.155 68.868 0.113 0.000 0.897 67 T HN -0.427 8.017 8.240 0.339 0.000 0.533 68 V N 8.097 128.042 119.914 0.051 0.000 2.317 68 V HA -0.324 3.787 4.120 -0.016 0.000 0.251 68 V C 0.330 176.446 176.094 0.037 0.000 1.065 68 V CA 2.548 64.858 62.300 0.016 0.000 1.049 68 V CB 0.386 32.210 31.823 0.001 0.000 0.651 68 V HN 0.469 8.694 8.190 0.059 0.000 0.450 69 G N -3.491 105.336 108.800 0.045 0.000 4.829 69 G HA2 0.227 4.219 3.960 0.054 0.000 0.320 69 G HA3 0.227 4.207 3.960 0.033 0.000 0.320 69 G C -0.809 174.134 174.900 0.071 0.000 1.445 69 G CA 0.086 45.216 45.100 0.050 0.000 1.151 69 G HN -0.114 8.184 8.290 0.037 0.014 0.572 70 S N 1.574 117.345 115.700 0.120 0.000 2.817 70 S HA 0.084 4.614 4.470 0.100 0.000 0.262 70 S C -0.646 174.065 174.600 0.186 0.000 1.051 70 S CA 0.032 58.317 58.200 0.142 0.000 1.185 70 S CB 1.567 64.863 63.200 0.160 0.000 1.152 70 S HN -0.350 7.991 8.310 0.144 0.055 0.653 71 M N 5.995 125.726 119.600 0.218 0.000 2.364 71 M HA -0.093 4.613 4.480 0.187 -0.114 0.342 71 M C -0.806 175.558 176.300 0.107 0.000 1.601 71 M CA 0.084 55.498 55.300 0.191 0.000 1.156 71 M CB -0.187 32.575 32.600 0.269 0.000 1.912 71 M HN -0.338 8.075 8.290 0.204 0.000 0.460 72 V N 4.396 124.356 119.914 0.078 0.000 2.769 72 V HA 0.627 4.778 4.120 0.051 0.000 0.312 72 V C -2.669 173.450 176.094 0.041 0.000 1.061 72 V CA -2.523 59.808 62.300 0.052 0.000 0.931 72 V CB 3.551 35.400 31.823 0.044 0.000 1.010 72 V HN 0.772 9.011 8.190 0.082 0.000 0.433 73 R N 0.548 121.072 120.500 0.040 0.000 2.725 73 R HA 0.523 5.001 4.340 0.052 -0.107 0.277 73 R C -1.315 175.015 176.300 0.050 0.000 0.987 73 R CA -1.992 54.135 56.100 0.044 0.000 0.901 73 R CB 3.164 33.485 30.300 0.034 0.000 1.207 73 R HN 0.112 8.405 8.270 0.038 0.000 0.463 74 D N 3.327 123.770 120.400 0.071 0.000 2.341 74 D HA 0.295 4.971 4.640 0.060 0.000 0.245 74 D C 0.057 176.387 176.300 0.049 0.000 1.106 74 D CA -2.117 51.927 54.000 0.073 0.000 0.905 74 D CB 0.007 40.884 40.800 0.128 0.000 1.202 74 D HN 0.253 8.679 8.370 0.094 0.000 0.426 75 P HA -0.114 4.319 4.420 0.023 0.000 0.226 75 P C 0.447 177.760 177.300 0.022 0.000 1.153 75 P CA 1.767 64.883 63.100 0.027 0.000 0.777 75 P CB 0.497 32.211 31.700 0.023 0.000 0.794 76 N N -0.393 118.325 118.700 0.031 0.000 2.184 76 N HA -0.239 4.504 4.740 0.004 0.000 0.190 76 N C 0.076 175.573 175.510 -0.021 0.000 1.011 76 N CA 1.906 54.961 53.050 0.008 0.000 0.867 76 N CB -0.553 37.952 38.487 0.029 0.000 0.993 76 N HN 0.185 8.568 8.380 0.050 0.028 0.433 77 S N -6.036 109.661 115.700 -0.005 0.000 3.672 77 S HA -0.404 4.129 4.470 0.009 -0.057 0.319 77 S C -0.849 173.733 174.600 -0.030 0.000 1.151 77 S CA 1.305 59.500 58.200 -0.007 0.000 0.911 77 S CB -1.008 62.189 63.200 -0.004 0.000 0.939 77 S HN 0.222 8.378 8.310 0.019 0.165 0.524 78 L N -11.522 109.657 121.223 -0.074 0.000 3.826 78 L HA 0.323 4.633 4.340 -0.050 0.000 0.362 78 L C -2.364 174.374 176.870 -0.221 0.000 1.235 78 L CA -0.406 54.344 54.840 -0.149 0.000 1.207 78 L CB 1.216 43.138 42.059 -0.228 0.000 1.518 78 L HN -0.668 7.475 8.230 -0.071 0.045 0.628 79 H N 0.028 119.132 119.070 0.056 0.000 2.782 79 H HA 0.777 5.529 4.556 0.077 -0.150 0.347 79 H C -1.423 173.933 175.328 0.047 0.000 1.038 79 H CA -0.946 55.135 56.048 0.054 0.000 1.255 79 H CB 3.249 33.028 29.762 0.027 0.000 1.623 79 H HN -0.629 7.689 8.280 0.063 0.000 0.525 80 V N 0.214 120.241 119.914 0.188 0.000 2.851 80 V HA 0.674 4.962 4.120 0.067 -0.127 0.307 80 V C -2.474 173.647 176.094 0.046 0.000 1.129 80 V CA -1.503 60.849 62.300 0.088 0.000 0.932 80 V CB 3.128 34.969 31.823 0.029 0.000 1.024 80 V HN 1.124 9.459 8.190 0.242 0.000 0.426 81 Q N 0.857 120.655 119.800 -0.004 0.000 2.416 81 Q HA 0.889 5.159 4.340 -0.266 -0.089 0.281 81 Q C -1.977 174.009 176.000 -0.023 0.000 1.067 81 Q CA -1.554 54.182 55.803 -0.112 0.000 0.809 81 Q CB 4.409 33.085 28.738 -0.104 0.000 1.418 81 Q HN 0.899 9.180 8.270 0.018 0.000 0.411 82 F N -3.884 115.985 119.950 -0.136 0.000 2.668 82 F HA 0.758 5.497 4.527 -0.039 -0.235 0.309 82 F C -2.335 173.475 175.800 0.017 0.000 1.117 82 F CA -2.250 55.688 58.000 -0.103 0.000 0.951 82 F CB 3.479 42.244 39.000 -0.392 0.000 1.323 82 F HN 0.893 8.830 8.300 -0.605 0.000 0.451 83 A N 0.428 123.475 122.820 0.379 0.000 2.292 83 A HA 0.730 5.326 4.320 0.197 -0.158 0.319 83 A C -1.778 176.069 177.584 0.437 0.000 1.206 83 A CA -1.676 50.536 52.037 0.293 0.000 0.835 83 A CB 1.595 20.700 19.000 0.175 0.000 1.164 83 A HN 0.518 8.908 8.150 0.400 0.000 0.505 84 V N 4.046 124.196 119.914 0.393 0.000 2.540 84 V HA 0.658 5.145 4.120 0.385 -0.136 0.302 84 V C -1.158 175.114 176.094 0.297 0.000 1.035 84 V CA -1.454 61.071 62.300 0.376 0.000 0.873 84 V CB 3.129 35.207 31.823 0.425 0.000 0.992 84 V HN 0.711 9.073 8.190 0.286 0.000 0.428 85 H N 4.351 123.488 119.070 0.112 0.000 3.218 85 H HA 0.667 5.264 4.556 0.068 0.000 0.303 85 H C -2.610 172.749 175.328 0.052 0.000 1.605 85 H CA -2.405 53.685 56.048 0.070 0.000 1.298 85 H CB 3.329 33.123 29.762 0.054 0.000 1.856 85 H HN 1.249 9.651 8.280 0.203 0.000 0.656 86 D N -3.070 117.262 120.400 -0.114 0.000 2.559 86 D HA 0.200 4.663 4.640 -0.296 0.000 0.250 86 D C 1.134 177.420 176.300 -0.024 0.000 1.135 86 D CA -2.184 51.715 54.000 -0.169 0.000 0.955 86 D CB 2.795 43.571 40.800 -0.040 0.000 1.442 86 D HN 0.182 8.662 8.370 0.183 0.000 0.471 87 S N 0.313 115.995 115.700 -0.030 0.000 2.402 87 S HA -0.245 4.287 4.470 0.103 0.000 0.233 87 S C 1.296 175.937 174.600 0.069 0.000 1.030 87 S CA 3.440 61.669 58.200 0.048 0.000 1.003 87 S CB -0.172 63.035 63.200 0.012 0.000 0.813 87 S HN 0.416 8.686 8.310 -0.066 0.000 0.477 88 L N -1.789 119.462 121.223 0.046 0.000 2.549 88 L HA -0.187 4.172 4.340 0.032 0.000 0.230 88 L C 0.862 177.770 176.870 0.063 0.000 1.162 88 L CA 0.845 55.710 54.840 0.041 0.000 0.834 88 L CB -0.130 41.938 42.059 0.016 0.000 0.947 88 L HN -0.045 8.650 8.230 0.021 -0.452 0.452 89 G N -2.551 106.321 108.800 0.121 0.000 2.198 89 G HA2 -0.316 3.746 3.960 0.171 0.000 0.260 89 G HA3 -0.316 3.686 3.960 0.070 0.000 0.260 89 G C -0.090 174.859 174.900 0.081 0.000 1.025 89 G CA 0.007 45.176 45.100 0.114 0.000 0.769 89 G HN -0.055 8.139 8.290 0.173 0.200 0.507 90 G N -0.283 108.570 108.800 0.088 0.000 3.444 90 G HA2 0.100 4.088 3.960 0.047 0.000 0.315 90 G HA3 0.100 4.087 3.960 0.045 0.000 0.315 90 G C -1.466 173.491 174.900 0.095 0.000 1.079 90 G CA -1.272 43.867 45.100 0.064 0.000 1.500 90 G HN -0.233 8.088 8.290 0.101 0.029 0.518 91 E N 4.210 124.470 120.200 0.101 0.000 2.376 91 E HA -0.187 4.421 4.350 0.206 -0.135 0.266 91 E C -0.962 175.693 176.600 0.091 0.000 1.009 91 E CA 0.391 56.867 56.400 0.127 0.000 0.902 91 E CB 0.751 30.497 29.700 0.076 0.000 0.972 91 E HN -0.392 8.010 8.360 0.071 0.000 0.439 92 I N 5.756 126.392 120.570 0.109 0.000 2.562 92 I HA 0.255 4.456 4.170 0.052 0.000 0.301 92 I C -2.166 173.993 176.117 0.069 0.000 1.003 92 I CA -2.526 58.819 61.300 0.075 0.000 1.127 92 I CB 4.051 42.097 38.000 0.076 0.000 1.304 92 I HN 0.860 9.051 8.210 0.152 0.109 0.446 93 L N 6.098 127.330 121.223 0.015 0.000 2.282 93 L HA 0.323 4.777 4.340 -0.016 -0.124 0.288 93 L C -1.253 175.541 176.870 -0.127 0.000 1.033 93 L CA -0.615 54.202 54.840 -0.038 0.000 0.807 93 L CB 2.018 44.054 42.059 -0.038 0.000 1.209 93 L HN 0.434 8.669 8.230 0.008 0.000 0.423 94 V N 4.670 124.398 119.914 -0.309 0.000 2.555 94 V HA 0.513 4.582 4.120 -0.294 -0.125 0.302 94 V C -0.781 174.955 176.094 -0.598 0.000 1.038 94 V CA -1.928 60.062 62.300 -0.517 0.000 0.887 94 V CB 2.009 33.304 31.823 -0.880 0.000 0.991 94 V HN 1.124 9.108 8.190 -0.343 0.000 0.434 95 T N 3.062 117.407 114.554 -0.348 0.000 2.885 95 T HA 0.533 4.750 4.350 -0.223 0.000 0.285 95 T C -1.942 172.710 174.700 -0.080 0.000 1.019 95 T CA -2.040 59.936 62.100 -0.206 0.000 1.010 95 T CB 2.604 71.393 68.868 -0.131 0.000 1.022 95 T HN 1.057 9.035 8.240 -0.261 0.105 0.466 96 Y N 3.840 124.059 120.300 -0.135 0.000 2.401 96 Y HA 0.552 5.271 4.550 -0.030 -0.188 0.330 96 Y C -2.624 173.305 175.900 0.049 0.000 1.071 96 Y CA -1.036 57.042 58.100 -0.036 0.000 1.049 96 Y CB 4.263 42.722 38.460 -0.002 0.000 1.239 96 Y HN 0.976 9.309 8.280 0.088 0.000 0.437 97 D N 4.128 124.601 120.400 0.122 0.000 3.008 97 D HA 0.164 5.161 4.640 0.437 -0.095 0.312 97 D C -1.737 174.624 176.300 0.102 0.000 1.361 97 D CA -0.960 53.174 54.000 0.223 0.000 0.858 97 D CB 0.511 41.423 40.800 0.187 0.000 1.098 97 D HN 0.477 8.757 8.370 -0.150 0.000 0.482 98 D N -1.564 118.965 120.400 0.215 0.000 2.779 98 D HA -0.068 4.608 4.640 0.060 0.000 0.331 98 D C -1.837 174.640 176.300 0.296 0.000 1.331 98 D CA -1.169 52.938 54.000 0.178 0.000 0.866 98 D CB 2.534 43.404 40.800 0.118 0.000 1.409 98 D HN -0.707 7.885 8.370 0.468 0.060 0.486 99 L N 0.469 121.801 121.223 0.182 0.000 2.418 99 L HA -0.086 4.294 4.340 0.068 0.000 0.274 99 L C 0.039 176.984 176.870 0.125 0.000 1.135 99 L CA 0.195 55.103 54.840 0.113 0.000 0.870 99 L CB -0.053 42.043 42.059 0.061 0.000 1.154 99 L HN 0.008 8.317 8.230 0.132 0.000 0.462 100 L N 4.701 125.860 121.223 -0.108 0.000 2.492 100 L HA -0.060 4.017 4.340 -0.438 0.000 0.280 100 L C 0.585 177.430 176.870 -0.042 0.000 1.240 100 L CA -0.339 54.335 54.840 -0.277 0.000 0.831 100 L CB -0.987 40.841 42.059 -0.385 0.000 1.100 100 L HN 0.201 8.355 8.230 -0.127 0.000 0.505 101 P HA -0.086 4.365 4.420 0.052 0.000 0.197 101 P C 0.514 177.828 177.300 0.023 0.000 1.076 101 P CA 1.454 64.578 63.100 0.040 0.000 0.876 101 P CB 0.007 31.745 31.700 0.063 0.000 0.705 102 D N 0.252 120.664 120.400 0.020 0.000 2.841 102 D HA 0.015 4.660 4.640 0.009 0.000 0.244 102 D C -0.332 175.976 176.300 0.013 0.000 1.228 102 D CA 0.275 54.280 54.000 0.010 0.000 0.872 102 D CB -2.092 38.706 40.800 -0.005 0.000 1.082 102 D HN 0.233 8.618 8.370 0.025 0.000 0.457 103 L N -6.099 115.134 121.223 0.017 0.000 4.491 103 L HA -0.361 3.979 4.340 0.001 0.000 0.433 103 L C -1.010 175.917 176.870 0.094 0.000 1.135 103 L CA 0.837 55.692 54.840 0.025 0.000 0.971 103 L CB -1.334 40.738 42.059 0.023 0.000 1.949 103 L HN -0.368 7.767 8.230 0.010 0.101 0.953 104 F N -3.870 115.988 119.950 -0.153 0.000 2.460 104 F HA -0.340 4.059 4.527 -0.213 0.000 0.328 104 F C -1.226 174.476 175.800 -0.163 0.000 1.081 104 F CA 0.016 57.888 58.000 -0.213 0.000 1.136 104 F CB -0.293 38.505 39.000 -0.336 0.000 1.527 104 F HN -0.359 7.902 8.300 0.076 0.085 0.806 105 R N 4.251 124.659 120.500 -0.153 0.000 2.473 105 R HA -0.207 4.068 4.340 -0.109 0.000 0.315 105 R C -0.585 175.480 176.300 -0.391 0.000 0.972 105 R CA 0.559 56.542 56.100 -0.195 0.000 1.047 105 R CB 0.063 30.273 30.300 -0.150 0.000 0.932 105 R HN 0.033 8.232 8.270 -0.118 0.000 0.411 106 E N 3.227 123.254 120.200 -0.288 0.000 2.376 106 E HA -0.103 3.879 4.350 -0.613 0.000 0.254 106 E C 0.911 177.360 176.600 -0.253 0.000 1.213 106 E CA 0.058 56.262 56.400 -0.327 0.000 0.945 106 E CB 0.235 29.868 29.700 -0.111 0.000 1.057 106 E HN -0.069 8.202 8.360 -0.148 0.000 0.479 107 G N -0.946 107.727 108.800 -0.211 0.000 2.298 107 G HA2 -0.374 3.635 3.960 -0.103 0.000 0.287 107 G HA3 -0.374 3.521 3.960 -0.109 0.000 0.287 107 G C -1.422 173.364 174.900 -0.191 0.000 1.075 107 G CA 0.534 45.546 45.100 -0.146 0.000 0.960 107 G HN 0.354 8.522 8.290 -0.204 0.000 0.502 108 Q N -4.856 114.785 119.800 -0.264 0.000 2.814 108 Q HA 0.346 4.507 4.340 -0.298 0.000 0.322 108 Q C -1.760 174.035 176.000 -0.342 0.000 0.888 108 Q CA -2.491 53.127 55.803 -0.307 0.000 0.768 108 Q CB 2.317 30.883 28.738 -0.288 0.000 1.443 108 Q HN -0.472 7.617 8.270 -0.302 0.000 0.497 109 G N -1.914 106.616 108.800 -0.449 0.000 2.400 109 G HA2 0.763 4.750 3.960 -0.204 0.000 0.301 109 G HA3 0.763 4.523 3.960 -0.334 0.000 0.301 109 G C -1.325 173.507 174.900 -0.112 0.000 1.154 109 G CA -0.981 43.946 45.100 -0.288 0.000 0.852 109 G HN 0.210 8.120 8.290 -0.633 0.000 0.511 110 I N -4.206 116.358 120.570 -0.009 0.000 3.191 110 I HA 0.501 4.727 4.170 0.093 0.000 0.313 110 I C -2.553 173.667 176.117 0.172 0.000 1.193 110 I CA -1.671 59.670 61.300 0.069 0.000 0.968 110 I CB 4.386 42.389 38.000 0.005 0.000 1.262 110 I HN 0.418 8.637 8.210 0.015 0.000 0.456 111 V N -3.664 116.383 119.914 0.223 0.000 2.495 111 V HA 0.810 5.273 4.120 0.315 -0.155 0.298 111 V C -1.933 174.346 176.094 0.307 0.000 1.031 111 V CA -3.067 59.421 62.300 0.314 0.000 0.871 111 V CB 2.359 34.448 31.823 0.443 0.000 0.988 111 V HN -0.174 8.136 8.190 0.199 0.000 0.432 112 A N 5.274 128.275 122.820 0.302 0.000 2.357 112 A HA 0.494 5.113 4.320 0.314 -0.111 0.295 112 A C -2.796 174.896 177.584 0.179 0.000 1.121 112 A CA -1.335 50.884 52.037 0.302 0.000 0.742 112 A CB 2.678 21.942 19.000 0.441 0.000 1.181 112 A HN 1.158 9.378 8.150 0.294 0.107 0.454 113 Q N 6.045 125.917 119.800 0.120 0.000 2.306 113 Q HA 0.845 5.345 4.340 -0.007 -0.164 0.265 113 Q C -0.846 175.159 176.000 0.009 0.000 1.022 113 Q CA -2.376 53.439 55.803 0.020 0.000 0.853 113 Q CB 3.541 32.257 28.738 -0.035 0.000 1.327 113 Q HN 0.524 8.759 8.270 0.156 0.129 0.449 114 G N 3.022 111.806 108.800 -0.027 0.000 2.623 114 G HA2 0.406 4.332 3.960 -0.058 0.000 0.085 114 G HA3 0.406 4.504 3.960 -0.063 -0.176 0.085 114 G C -3.551 171.318 174.900 -0.051 0.000 1.116 114 G CA 1.122 46.191 45.100 -0.051 0.000 1.200 114 G HN -0.164 8.105 8.290 -0.036 0.000 0.556 115 V N -0.224 119.659 119.914 -0.051 0.000 2.971 115 V HA 0.535 4.781 4.120 -0.044 -0.153 0.309 115 V C -1.864 174.206 176.094 -0.040 0.000 1.130 115 V CA -2.664 59.608 62.300 -0.046 0.000 0.964 115 V CB 4.357 36.151 31.823 -0.048 0.000 1.029 115 V HN 0.474 8.521 8.190 -0.058 0.108 0.427 116 L N 5.971 127.175 121.223 -0.031 0.000 2.597 116 L HA -0.035 4.291 4.340 -0.024 0.000 0.271 116 L C 0.223 177.074 176.870 -0.031 0.000 1.157 116 L CA 0.964 55.789 54.840 -0.025 0.000 0.928 116 L CB -2.273 39.776 42.059 -0.016 0.000 1.216 116 L HN 0.648 8.754 8.230 -0.032 0.105 0.481 117 G N 4.706 113.483 108.800 -0.038 0.000 2.593 117 G HA2 -0.034 3.902 3.960 -0.039 0.000 0.212 117 G HA3 -0.034 3.896 3.960 -0.050 0.000 0.212 117 G C -0.597 174.282 174.900 -0.036 0.000 1.934 117 G CA 0.445 45.520 45.100 -0.041 0.000 0.861 117 G HN 0.526 8.792 8.290 -0.039 0.000 0.629 118 E N 3.281 123.457 120.200 -0.040 0.000 1.842 118 E HA -0.052 4.279 4.350 -0.031 0.000 0.278 118 E C -0.659 175.925 176.600 -0.027 0.000 1.171 118 E CA -0.943 55.436 56.400 -0.034 0.000 1.127 118 E CB -0.796 28.880 29.700 -0.041 0.000 1.100 118 E HN -0.090 8.241 8.360 -0.048 0.000 0.456 119 D N 5.110 125.497 120.400 -0.021 0.000 3.172 119 D HA -0.301 4.332 4.640 -0.011 0.000 0.196 119 D C -0.577 175.717 176.300 -0.010 0.000 1.270 119 D CA 1.364 55.356 54.000 -0.013 0.000 0.665 119 D CB -0.929 39.864 40.800 -0.011 0.000 0.923 119 D HN 0.265 8.562 8.370 -0.022 0.060 0.400 120 G N -0.669 108.125 108.800 -0.009 0.000 4.220 120 G HA2 -0.274 3.687 3.960 0.002 0.000 0.197 120 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.197 120 G C -1.177 173.715 174.900 -0.014 0.000 1.518 120 G CA -0.290 44.806 45.100 -0.007 0.000 0.955 120 G HN -0.277 8.006 8.290 -0.012 0.000 0.353 121 K N 3.450 123.832 120.400 -0.029 0.000 2.218 121 K HA 0.176 4.633 4.320 -0.049 -0.166 0.276 121 K C -0.458 176.111 176.600 -0.050 0.000 1.022 121 K CA -1.086 55.172 56.287 -0.048 0.000 0.946 121 K CB 1.045 33.507 32.500 -0.064 0.000 1.000 121 K HN 0.015 8.137 8.250 -0.029 0.110 0.468 122 L N 2.717 123.902 121.223 -0.064 0.000 2.265 122 L HA 0.197 4.513 4.340 -0.040 0.000 0.288 122 L C -1.043 175.775 176.870 -0.087 0.000 1.058 122 L CA -0.806 54.000 54.840 -0.058 0.000 0.809 122 L CB 0.227 42.263 42.059 -0.038 0.000 1.179 122 L HN -0.203 7.977 8.230 -0.083 0.000 0.429 123 A N 4.251 127.026 122.820 -0.074 0.000 2.527 123 A HA 0.452 4.872 4.320 -0.100 -0.159 0.313 123 A C -1.643 175.884 177.584 -0.094 0.000 1.410 123 A CA -1.574 50.410 52.037 -0.089 0.000 1.060 123 A CB 0.138 19.091 19.000 -0.079 0.000 1.137 123 A HN 1.028 9.142 8.150 -0.060 0.000 0.542 124 A N 4.813 127.579 122.820 -0.091 0.000 2.295 124 A HA 0.217 4.607 4.320 -0.045 -0.098 0.318 124 A C -1.907 175.522 177.584 -0.259 0.000 1.134 124 A CA -0.767 51.240 52.037 -0.050 0.000 0.827 124 A CB 2.902 21.964 19.000 0.103 0.000 1.136 124 A HN 0.923 9.016 8.150 -0.094 0.000 0.493 125 T N 0.175 114.577 114.554 -0.253 0.000 3.417 125 T HA 0.109 3.518 4.350 -1.567 0.000 0.279 125 T C -0.443 174.229 174.700 -0.047 0.000 0.918 125 T CA 1.355 63.124 62.100 -0.551 0.000 1.005 125 T CB 1.757 70.338 68.868 -0.479 0.000 1.212 125 T HN 0.839 8.927 8.240 -0.073 0.108 0.510 126 E N 4.723 124.945 120.200 0.037 0.000 1.852 126 E HA 0.077 4.499 4.350 0.121 0.000 0.276 126 E C -1.350 175.368 176.600 0.197 0.000 1.163 126 E CA -0.639 55.825 56.400 0.107 0.000 1.117 126 E CB -0.806 28.923 29.700 0.049 0.000 1.124 126 E HN -0.091 8.267 8.360 -0.002 0.000 0.458 127 V N -0.261 119.842 119.914 0.315 0.000 2.461 127 V HA 0.482 4.958 4.120 0.301 -0.175 0.275 127 V C -1.068 175.161 176.094 0.224 0.000 1.047 127 V CA -1.282 61.207 62.300 0.316 0.000 0.955 127 V CB 0.598 32.654 31.823 0.389 0.000 0.988 127 V HN 0.012 8.390 8.190 0.381 0.041 0.471 128 L N 5.850 127.194 121.223 0.202 0.000 2.316 128 L HA 0.365 4.785 4.340 0.133 0.000 0.280 128 L C -0.270 176.678 176.870 0.130 0.000 1.006 128 L CA -1.915 53.018 54.840 0.156 0.000 0.836 128 L CB -0.844 41.313 42.059 0.163 0.000 1.221 128 L HN 0.828 9.195 8.230 0.230 0.000 0.418 129 A N 6.087 128.961 122.820 0.089 0.000 3.029 129 A HA -0.006 4.342 4.320 0.047 0.000 0.251 129 A C 0.276 177.892 177.584 0.053 0.000 1.749 129 A CA -0.091 51.977 52.037 0.051 0.000 1.386 129 A CB -1.717 17.290 19.000 0.011 0.000 1.043 129 A HN 0.613 8.815 8.150 0.086 0.000 0.638 130 K N -0.393 120.045 120.400 0.063 0.000 2.211 130 K HA -0.268 4.063 4.320 0.018 0.000 0.203 130 K C 0.296 176.906 176.600 0.017 0.000 1.050 130 K CA 1.126 57.426 56.287 0.022 0.000 0.945 130 K CB 0.114 32.608 32.500 -0.010 0.000 0.732 130 K HN -0.042 8.182 8.250 0.085 0.077 0.451 131 H N 0.000 119.046 119.070 -0.040 0.000 2.539 131 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 131 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 131 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 131 H HN 0.000 8.347 8.280 0.155 0.026 0.496