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 2yqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKE VNQALKGHAW LKDDEATHCR QCEKEFSISR RKHHCRNCGH DATA SEQUENCE IFCNTCSSNE LALPSYPKPV RVCDSCHTLL LQRCSSTAS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.242 115.942 115.700 -0.000 0.000 2.571 2 S HA 0.223 4.692 4.470 -0.000 0.000 0.284 2 S C -0.369 174.230 174.600 -0.000 0.000 1.128 2 S CA -0.008 58.191 58.200 -0.000 0.000 0.970 2 S CB 1.430 64.630 63.200 -0.000 0.000 1.039 2 S HN -0.116 8.193 8.310 -0.000 0.000 0.485 3 S N 5.677 121.377 115.700 -0.000 0.000 2.542 3 S HA 0.243 4.713 4.470 -0.000 0.000 0.245 3 S C 0.327 174.926 174.600 -0.000 0.000 1.325 3 S CA -0.173 58.027 58.200 -0.000 0.000 1.176 3 S CB 0.455 63.654 63.200 -0.000 0.000 1.045 3 S HN 0.190 8.500 8.310 -0.000 0.000 0.481 4 G N 2.364 111.164 108.800 -0.000 0.000 2.522 4 G HA2 0.168 4.128 3.960 -0.000 0.000 0.304 4 G HA3 0.168 4.128 3.960 -0.000 0.000 0.304 4 G C -0.861 174.039 174.900 -0.000 0.000 1.210 4 G CA -0.503 44.596 45.100 -0.000 0.000 0.960 4 G HN 0.052 8.342 8.290 -0.000 0.000 0.497 5 S N -0.651 115.049 115.700 -0.000 0.000 2.689 5 S HA 0.137 4.607 4.470 -0.000 0.000 0.274 5 S C -1.391 173.208 174.600 -0.000 0.000 1.176 5 S CA -0.029 58.171 58.200 -0.000 0.000 1.014 5 S CB 1.566 64.766 63.200 -0.000 0.000 1.071 5 S HN -0.004 8.306 8.310 -0.000 0.000 0.478 6 S N 4.155 119.855 115.700 -0.000 0.000 2.525 6 S HA 0.276 4.746 4.470 -0.001 0.000 0.290 6 S C -0.411 174.189 174.600 -0.001 0.000 1.152 6 S CA -0.093 58.107 58.200 -0.001 0.000 1.072 6 S CB 0.340 63.539 63.200 -0.001 0.000 1.027 6 S HN 0.307 8.617 8.310 -0.000 0.000 0.500 7 G N 4.389 113.189 108.800 -0.001 0.000 2.194 7 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.178 7 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.178 7 G C -1.718 173.182 174.900 -0.001 0.000 2.173 7 G CA -0.236 44.863 45.100 -0.001 0.000 1.042 7 G HN 0.210 8.500 8.290 -0.001 0.000 0.588 8 I N 1.331 121.901 120.570 -0.001 0.000 2.493 8 I HA 0.102 4.271 4.170 -0.001 0.000 0.298 8 I C -0.207 175.910 176.117 -0.001 0.000 0.998 8 I CA -0.482 60.817 61.300 -0.001 0.000 1.137 8 I CB 1.749 39.749 38.000 -0.001 0.000 1.310 8 I HN -0.087 8.122 8.210 -0.001 0.000 0.445 9 K N 6.313 126.712 120.400 -0.001 0.000 2.263 9 K HA 0.096 4.415 4.320 -0.001 0.000 0.282 9 K C -0.914 175.686 176.600 -0.001 0.000 1.089 9 K CA -0.199 56.087 56.287 -0.001 0.000 0.907 9 K CB 0.033 32.532 32.500 -0.001 0.000 1.148 9 K HN 0.246 8.495 8.250 -0.001 0.000 0.470 10 E N 3.947 124.146 120.200 -0.001 0.000 2.263 10 E HA 0.169 4.518 4.350 -0.001 0.000 0.264 10 E C -1.180 175.420 176.600 -0.001 0.000 0.923 10 E CA -0.738 55.662 56.400 -0.001 0.000 0.802 10 E CB 1.385 31.084 29.700 -0.001 0.000 1.228 10 E HN 0.228 8.587 8.360 -0.001 0.000 0.417 11 V N 0.320 120.233 119.914 -0.001 0.000 2.709 11 V HA 0.154 4.274 4.120 -0.002 0.000 0.308 11 V C -0.812 175.281 176.094 -0.002 0.000 1.062 11 V CA -0.470 61.829 62.300 -0.001 0.000 0.901 11 V CB 2.187 34.009 31.823 -0.001 0.000 1.003 11 V HN 0.025 8.214 8.190 -0.001 0.000 0.425 12 N N 7.089 125.788 118.700 -0.002 0.000 2.492 12 N HA -0.088 4.651 4.740 -0.002 0.000 0.260 12 N C -1.325 174.184 175.510 -0.003 0.000 1.215 12 N CA 0.496 53.545 53.050 -0.002 0.000 0.923 12 N CB 0.708 39.193 38.487 -0.003 0.000 1.092 12 N HN 0.339 8.718 8.380 -0.002 0.000 0.448 13 Q N 0.738 120.537 119.800 -0.003 0.000 2.271 13 Q HA 0.184 4.523 4.340 -0.003 0.000 0.268 13 Q C -1.486 174.512 176.000 -0.004 0.000 1.021 13 Q CA 0.278 56.079 55.803 -0.003 0.000 0.802 13 Q CB 1.986 30.722 28.738 -0.003 0.000 1.282 13 Q HN 0.264 8.532 8.270 -0.003 0.000 0.431 14 A N 4.922 127.739 122.820 -0.004 0.000 3.306 14 A HA 0.103 4.420 4.320 -0.004 0.000 0.236 14 A C -1.575 176.006 177.584 -0.005 0.000 1.182 14 A CA 0.060 52.094 52.037 -0.005 0.000 1.024 14 A CB 0.054 19.051 19.000 -0.005 0.000 1.384 14 A HN 0.404 8.551 8.150 -0.004 0.000 0.751 15 L N 0.858 122.078 121.223 -0.004 0.000 2.453 15 L HA -0.002 4.336 4.340 -0.003 0.000 0.272 15 L C 0.087 176.955 176.870 -0.003 0.000 1.182 15 L CA 0.263 55.101 54.840 -0.003 0.000 0.858 15 L CB 0.588 42.645 42.059 -0.003 0.000 1.120 15 L HN -0.139 8.089 8.230 -0.004 0.000 0.474 16 K N 3.101 123.500 120.400 -0.001 0.000 2.138 16 K HA 0.187 4.507 4.320 0.001 0.000 0.263 16 K C -0.027 176.579 176.600 0.011 0.000 0.965 16 K CA -0.406 55.883 56.287 0.003 0.000 0.868 16 K CB 1.553 34.053 32.500 -0.000 0.000 1.083 16 K HN 0.078 8.327 8.250 -0.002 0.000 0.443 17 G N 1.943 110.749 108.800 0.010 0.000 2.415 17 G HA2 0.197 4.158 3.960 0.002 0.000 0.317 17 G HA3 0.197 4.144 3.960 -0.022 0.000 0.317 17 G C -0.968 173.940 174.900 0.014 0.000 1.152 17 G CA -0.151 44.949 45.100 -0.000 0.000 0.956 17 G HN 0.223 8.517 8.290 0.006 0.000 0.458 18 H N 1.845 120.855 119.070 -0.100 0.000 3.198 18 H HA 0.191 4.624 4.556 -0.204 0.000 0.317 18 H C -1.543 173.686 175.328 -0.165 0.000 1.178 18 H CA 0.826 56.778 56.048 -0.161 0.000 1.609 18 H CB 0.804 30.478 29.762 -0.147 0.000 1.819 18 H HN 0.292 8.602 8.280 0.050 0.000 0.533 19 A N 4.070 126.725 122.820 -0.276 0.000 2.485 19 A HA 0.060 4.351 4.320 -0.048 0.000 0.285 19 A C -1.648 175.824 177.584 -0.186 0.000 1.045 19 A CA 0.053 52.005 52.037 -0.141 0.000 0.792 19 A CB 1.248 20.232 19.000 -0.027 0.000 1.307 19 A HN 0.037 7.941 8.150 -0.409 0.000 0.406 20 W N 1.129 122.388 121.300 -0.068 0.000 2.520 20 W HA -0.146 4.456 4.660 -0.096 0.000 0.337 20 W C -0.589 175.891 176.519 -0.065 0.000 1.406 20 W CA 0.600 57.904 57.345 -0.068 0.000 1.318 20 W CB 0.100 29.540 29.460 -0.032 0.000 1.338 20 W HN 0.069 8.283 8.180 0.057 0.000 0.570 21 L N 4.938 126.221 121.223 0.101 0.000 2.472 21 L HA 0.245 4.609 4.340 0.040 0.000 0.260 21 L C -0.763 176.129 176.870 0.037 0.000 0.963 21 L CA -0.639 54.223 54.840 0.037 0.000 0.829 21 L CB 2.582 44.627 42.059 -0.024 0.000 1.348 21 L HN -0.397 7.868 8.230 0.058 0.000 0.408 22 K N 0.742 121.160 120.400 0.030 0.000 2.575 22 K HA 0.278 4.614 4.320 0.027 0.000 0.255 22 K C -2.733 173.890 176.600 0.039 0.000 0.953 22 K CA -0.516 55.793 56.287 0.037 0.000 0.840 22 K CB 2.506 35.041 32.500 0.058 0.000 1.303 22 K HN 0.042 8.299 8.250 0.012 0.000 0.438 23 D N 4.217 124.639 120.400 0.037 0.000 2.378 23 D HA 0.386 5.069 4.640 0.073 0.000 0.265 23 D C -1.112 175.212 176.300 0.041 0.000 1.229 23 D CA -0.191 53.840 54.000 0.052 0.000 0.914 23 D CB 0.947 41.778 40.800 0.051 0.000 1.140 23 D HN 0.181 8.568 8.370 0.028 0.000 0.516 24 D N 1.075 121.498 120.400 0.039 0.000 2.525 24 D HA 0.172 4.825 4.640 0.021 0.000 0.248 24 D C 0.669 176.978 176.300 0.015 0.000 1.000 24 D CA 1.121 55.136 54.000 0.024 0.000 0.923 24 D CB 1.563 42.376 40.800 0.022 0.000 1.101 24 D HN 0.343 8.741 8.370 0.047 0.000 0.493 25 E N 0.001 120.211 120.200 0.018 0.000 2.499 25 E HA 0.260 4.600 4.350 -0.017 0.000 0.207 25 E C -1.257 175.336 176.600 -0.012 0.000 1.034 25 E CA -0.490 55.907 56.400 -0.006 0.000 1.098 25 E CB 0.162 29.855 29.700 -0.012 0.000 1.148 25 E HN 0.166 8.545 8.360 0.032 0.000 0.447 26 A N -2.366 120.467 122.820 0.022 0.000 2.734 26 A HA -0.245 4.132 4.320 0.096 0.000 0.296 26 A C 0.372 178.065 177.584 0.181 0.000 1.474 26 A CA 0.350 52.426 52.037 0.065 0.000 0.735 26 A CB -1.334 17.634 19.000 -0.053 0.000 1.062 26 A HN -0.111 7.973 8.150 0.030 0.084 0.463 27 T N -2.080 112.603 114.554 0.214 0.000 2.699 27 T HA -0.348 4.143 4.350 0.235 0.000 0.268 27 T C 0.199 175.189 174.700 0.484 0.000 1.036 27 T CA 3.475 65.768 62.100 0.321 0.000 1.147 27 T CB 0.268 69.326 68.868 0.316 0.000 0.862 27 T HN 0.306 8.641 8.240 0.158 0.000 0.446 28 H N -3.377 115.812 119.070 0.198 0.000 2.907 28 H HA 0.277 4.798 4.556 -0.198 -0.084 0.361 28 H C -1.025 174.303 175.328 -0.000 0.000 1.194 28 H CA -0.925 55.115 56.048 -0.014 0.000 1.152 28 H CB 3.100 32.819 29.762 -0.072 0.000 1.867 28 H HN -0.646 7.859 8.280 0.391 0.010 0.561 29 C N -0.743 118.406 119.300 -0.251 0.000 2.745 29 C HA -0.132 4.414 4.460 0.143 0.000 0.387 29 C C 0.658 175.679 174.990 0.051 0.000 1.312 29 C CA 1.490 60.470 59.018 -0.063 0.000 2.204 29 C CB 0.855 28.518 27.740 -0.129 0.000 2.686 29 C HN 0.029 7.954 8.230 -0.508 0.000 0.705 30 R N 3.242 123.764 120.500 0.037 0.000 2.609 30 R HA 0.074 4.443 4.340 0.048 0.000 0.326 30 R C -0.885 175.534 176.300 0.198 0.000 1.090 30 R CA 0.529 56.653 56.100 0.041 0.000 1.072 30 R CB -0.177 30.047 30.300 -0.125 0.000 1.330 30 R HN 0.494 8.758 8.270 -0.009 0.000 0.572 31 Q N -2.653 117.281 119.800 0.224 0.000 2.232 31 Q HA -0.028 4.409 4.340 0.161 0.000 0.167 31 Q C 0.101 176.162 176.000 0.103 0.000 0.632 31 Q CA 0.739 56.661 55.803 0.199 0.000 0.873 31 Q CB 0.957 29.856 28.738 0.269 0.000 1.172 31 Q HN -0.306 7.982 8.270 0.176 0.088 0.381 32 C N -1.599 117.754 119.300 0.088 0.000 2.468 32 C HA 0.071 4.550 4.460 0.032 0.000 0.277 32 C C -0.169 174.831 174.990 0.017 0.000 1.400 32 C CA -0.385 58.654 59.018 0.035 0.000 1.770 32 C CB 1.356 29.105 27.740 0.015 0.000 1.905 32 C HN 0.167 8.475 8.230 0.130 0.000 0.519 33 E N -1.561 118.649 120.200 0.017 0.000 2.257 33 E HA -0.399 4.117 4.350 0.043 -0.140 0.217 33 E C -1.618 175.006 176.600 0.040 0.000 1.248 33 E CA 0.698 57.115 56.400 0.029 0.000 0.691 33 E CB -2.415 27.300 29.700 0.025 0.000 1.185 33 E HN 0.136 8.484 8.360 0.029 0.029 0.377 34 K N -1.350 119.013 120.400 -0.061 0.000 2.318 34 K HA 0.311 4.641 4.320 0.018 0.000 0.249 34 K C -0.817 175.551 176.600 -0.386 0.000 0.942 34 K CA -1.764 54.456 56.287 -0.111 0.000 0.808 34 K CB 2.535 34.942 32.500 -0.154 0.000 1.189 34 K HN -0.560 7.593 8.250 -0.163 0.000 0.428 35 E N 2.798 122.776 120.200 -0.369 0.000 2.351 35 E HA -0.158 3.085 4.350 -1.846 0.000 0.266 35 E C -0.626 175.690 176.600 -0.473 0.000 1.031 35 E CA 0.236 56.185 56.400 -0.750 0.000 0.911 35 E CB 0.208 29.754 29.700 -0.257 0.000 0.986 35 E HN 0.349 8.638 8.360 -0.118 0.000 0.446 36 F N 5.109 124.839 119.950 -0.368 0.000 2.529 36 F HA -0.098 4.350 4.527 -0.133 0.000 0.365 36 F C 0.360 176.084 175.800 -0.127 0.000 1.102 36 F CA 1.906 59.796 58.000 -0.182 0.000 1.271 36 F CB 0.524 39.431 39.000 -0.155 0.000 1.120 36 F HN -0.315 7.663 8.300 -0.537 0.000 0.579 37 S N 1.375 117.156 115.700 0.136 0.000 2.667 37 S HA 0.262 4.757 4.470 0.042 0.000 0.292 37 S C 0.250 174.880 174.600 0.049 0.000 1.126 37 S CA -2.688 55.547 58.200 0.058 0.000 0.881 37 S CB 1.783 64.999 63.200 0.026 0.000 1.132 37 S HN -0.223 8.204 8.310 0.194 0.000 0.492 38 I N 0.732 121.314 120.570 0.020 0.000 2.151 38 I HA -0.365 3.801 4.170 -0.006 0.000 0.243 38 I C 0.867 176.990 176.117 0.009 0.000 1.080 38 I CA 2.895 64.197 61.300 0.005 0.000 1.339 38 I CB 0.181 38.181 38.000 -0.001 0.000 1.039 38 I HN 0.320 8.540 8.210 0.016 0.000 0.409 39 S N -2.040 113.670 115.700 0.017 0.000 2.383 39 S HA -0.189 4.289 4.470 0.014 0.000 0.227 39 S C 0.791 175.414 174.600 0.038 0.000 1.026 39 S CA 1.565 59.777 58.200 0.021 0.000 0.981 39 S CB 0.180 63.391 63.200 0.019 0.000 0.818 39 S HN -0.078 8.242 8.310 0.017 0.000 0.472 40 R N 1.248 121.784 120.500 0.060 0.000 3.657 40 R HA 0.050 4.449 4.340 0.098 0.000 0.220 40 R C -0.721 175.667 176.300 0.146 0.000 1.548 40 R CA -1.324 54.840 56.100 0.107 0.000 1.465 40 R CB -0.721 29.644 30.300 0.108 0.000 1.330 40 R HN -0.047 8.172 8.270 0.054 0.083 0.707 41 R N 2.876 123.407 120.500 0.052 0.000 2.919 41 R HA -0.116 4.176 4.340 -0.079 0.000 0.284 41 R C -0.083 176.174 176.300 -0.072 0.000 1.104 41 R CA 0.603 56.670 56.100 -0.057 0.000 1.207 41 R CB 0.655 30.875 30.300 -0.134 0.000 1.162 41 R HN -0.605 7.643 8.270 0.039 0.046 0.561 42 K N -2.257 117.975 120.400 -0.280 0.000 2.139 42 K HA 0.633 5.076 4.320 -0.064 -0.161 0.243 42 K C -0.102 176.310 176.600 -0.313 0.000 0.983 42 K CA -1.009 55.100 56.287 -0.297 0.000 0.890 42 K CB 2.096 34.240 32.500 -0.593 0.000 1.090 42 K HN -0.033 8.026 8.250 -0.318 0.000 0.445 43 H N 0.504 119.574 119.070 -0.000 0.000 2.924 43 H HA 0.276 4.850 4.556 0.031 0.000 0.333 43 H C -1.482 173.918 175.328 0.120 0.000 0.979 43 H CA -0.594 55.491 56.048 0.062 0.000 1.326 43 H CB 2.689 32.515 29.762 0.106 0.000 1.600 43 H HN 0.368 8.725 8.280 0.129 0.000 0.520 44 H N 5.968 125.137 119.070 0.164 0.000 2.934 44 H HA 0.056 4.911 4.556 0.146 -0.211 0.273 44 H C 0.129 175.558 175.328 0.169 0.000 1.121 44 H CA -0.346 55.784 56.048 0.136 0.000 1.451 44 H CB -0.385 29.409 29.762 0.053 0.000 1.469 44 H HN 0.217 8.636 8.280 0.231 0.000 0.476 45 C N 6.867 126.408 119.300 0.403 0.000 2.746 45 C HA -0.190 4.397 4.460 0.212 0.000 0.403 45 C C 1.163 176.269 174.990 0.192 0.000 1.270 45 C CA 1.110 60.296 59.018 0.281 0.000 1.978 45 C CB 1.190 29.134 27.740 0.341 0.000 2.724 45 C HN -0.081 8.452 8.230 0.505 0.000 0.678 46 R N 3.647 124.231 120.500 0.140 0.000 2.206 46 R HA 0.059 4.482 4.340 0.139 0.000 0.198 46 R C 0.584 177.000 176.300 0.193 0.000 0.986 46 R CA 2.006 58.196 56.100 0.150 0.000 1.029 46 R CB 0.246 30.593 30.300 0.079 0.000 0.966 46 R HN 0.630 8.972 8.270 0.120 0.000 0.487 47 N N -0.459 118.343 118.700 0.169 0.000 2.255 47 N HA -0.020 4.809 4.740 0.149 0.000 0.192 47 N C 1.608 177.212 175.510 0.157 0.000 1.049 47 N CA 1.823 54.964 53.050 0.151 0.000 0.886 47 N CB 0.568 39.130 38.487 0.125 0.000 1.064 47 N HN -0.319 8.154 8.380 0.156 0.000 0.457 48 C N -2.120 117.297 119.300 0.195 0.000 2.446 48 C HA 0.047 4.636 4.460 0.215 0.000 0.279 48 C C 0.689 175.877 174.990 0.330 0.000 1.366 48 C CA -0.185 58.992 59.018 0.266 0.000 1.763 48 C CB -0.688 27.231 27.740 0.297 0.000 1.929 48 C HN -0.391 7.952 8.230 0.188 0.000 0.509 49 G N 3.060 112.026 108.800 0.276 0.000 2.351 49 G HA2 -0.377 3.927 3.960 0.171 0.000 0.297 49 G HA3 -0.377 3.624 3.960 0.068 0.000 0.297 49 G C -1.094 173.925 174.900 0.199 0.000 1.054 49 G CA 0.758 45.967 45.100 0.181 0.000 1.123 49 G HN -0.014 8.406 8.290 0.265 0.029 0.512 50 H N -1.143 118.109 119.070 0.305 0.000 2.869 50 H HA 0.290 4.928 4.556 0.137 0.000 0.342 50 H C -1.681 173.663 175.328 0.025 0.000 1.250 50 H CA -1.105 55.031 56.048 0.147 0.000 1.217 50 H CB 3.995 33.771 29.762 0.024 0.000 1.917 50 H HN -0.644 7.970 8.280 0.556 0.000 0.586 51 I N -0.614 119.827 120.570 -0.214 0.000 2.365 51 I HA -0.086 3.924 4.170 -0.267 0.000 0.291 51 I C -1.297 174.509 176.117 -0.519 0.000 1.004 51 I CA -0.768 60.340 61.300 -0.319 0.000 1.311 51 I CB -0.894 36.941 38.000 -0.275 0.000 1.401 51 I HN 0.210 8.312 8.210 -0.179 0.000 0.491 52 F N 3.777 123.845 119.950 0.196 0.000 2.685 52 F HA 0.404 5.122 4.527 0.318 0.000 0.315 52 F C -0.963 175.060 175.800 0.372 0.000 1.126 52 F CA -1.298 56.869 58.000 0.279 0.000 0.950 52 F CB 4.599 43.711 39.000 0.186 0.000 1.360 52 F HN -0.444 7.945 8.300 0.148 0.000 0.469 53 C N -2.110 117.533 119.300 0.571 0.000 2.354 53 C HA 0.743 5.717 4.460 0.608 -0.149 0.381 53 C C 1.411 176.598 174.990 0.328 0.000 1.240 53 C CA -2.752 56.553 59.018 0.477 0.000 2.089 53 C CB 2.813 30.707 27.740 0.256 0.000 2.234 53 C HN 0.248 8.790 8.230 0.520 0.000 0.544 54 N N 1.892 120.761 118.700 0.283 0.000 2.137 54 N HA -0.295 4.609 4.740 0.273 0.000 0.190 54 N C 1.875 177.439 175.510 0.090 0.000 1.017 54 N CA 3.228 56.403 53.050 0.208 0.000 0.859 54 N CB -0.290 38.295 38.487 0.164 0.000 1.002 54 N HN 0.442 8.988 8.380 0.276 0.000 0.428 55 T N 0.151 114.752 114.554 0.079 0.000 2.915 55 T HA -0.175 4.183 4.350 0.012 0.000 0.269 55 T C 0.434 175.141 174.700 0.012 0.000 1.071 55 T CA 2.725 64.843 62.100 0.031 0.000 1.132 55 T CB -0.331 68.552 68.868 0.024 0.000 0.878 55 T HN -0.322 7.967 8.240 0.101 0.012 0.479 56 C N 1.821 121.150 119.300 0.048 0.000 2.470 56 C HA 0.333 4.750 4.460 -0.072 0.000 0.311 56 C C -1.389 173.552 174.990 -0.081 0.000 1.387 56 C CA -1.235 57.770 59.018 -0.021 0.000 1.783 56 C CB -1.593 26.186 27.740 0.065 0.000 2.416 56 C HN -0.346 7.797 8.230 0.114 0.156 0.558 57 S N -2.231 113.429 115.700 -0.066 0.000 3.029 57 S HA 0.212 4.779 4.470 -0.160 -0.193 0.244 57 S C -0.471 174.006 174.600 -0.204 0.000 0.814 57 S CA 0.083 58.202 58.200 -0.135 0.000 1.148 57 S CB 0.525 63.672 63.200 -0.089 0.000 1.253 57 S HN -0.517 7.681 8.310 -0.046 0.085 0.555 58 S N 3.204 118.807 115.700 -0.161 0.000 2.519 58 S HA 0.169 4.537 4.470 -0.171 0.000 0.245 58 S C -0.827 173.647 174.600 -0.209 0.000 1.152 58 S CA 0.553 58.657 58.200 -0.160 0.000 1.175 58 S CB -0.215 62.924 63.200 -0.102 0.000 0.829 58 S HN 0.115 8.345 8.310 -0.134 0.000 0.472 59 N N 0.615 119.154 118.700 -0.267 0.000 2.308 59 N HA 0.285 4.789 4.740 -0.394 0.000 0.283 59 N C -2.634 172.694 175.510 -0.303 0.000 1.105 59 N CA -0.119 52.682 53.050 -0.415 0.000 0.840 59 N CB 3.479 41.526 38.487 -0.733 0.000 1.633 59 N HN -0.716 7.430 8.380 -0.242 0.089 0.476 60 E N 0.237 120.284 120.200 -0.254 0.000 2.288 60 E HA 0.925 5.383 4.350 -0.091 -0.163 0.268 60 E C -2.128 174.478 176.600 0.010 0.000 0.885 60 E CA -1.204 55.135 56.400 -0.102 0.000 0.767 60 E CB 3.715 33.367 29.700 -0.080 0.000 1.220 60 E HN 0.126 8.303 8.360 -0.305 0.000 0.427 61 L N -0.597 120.657 121.223 0.051 0.000 2.505 61 L HA 0.288 4.689 4.340 0.101 0.000 0.259 61 L C -1.958 174.952 176.870 0.065 0.000 0.952 61 L CA -0.917 53.980 54.840 0.096 0.000 0.840 61 L CB 4.513 46.664 42.059 0.154 0.000 1.358 61 L HN -0.338 7.904 8.230 0.018 0.000 0.409 62 A N 6.591 129.448 122.820 0.060 0.000 2.437 62 A HA 0.319 4.679 4.320 0.068 0.000 0.303 62 A C -1.256 176.372 177.584 0.073 0.000 1.324 62 A CA -0.170 51.904 52.037 0.062 0.000 0.983 62 A CB -0.567 18.462 19.000 0.048 0.000 1.142 62 A HN 0.529 8.714 8.150 0.058 0.000 0.541 63 L N 4.894 126.180 121.223 0.106 0.000 2.399 63 L HA 0.309 4.695 4.340 0.076 0.000 0.265 63 L C -1.014 175.908 176.870 0.085 0.000 1.089 63 L CA -2.544 52.359 54.840 0.106 0.000 0.802 63 L CB 0.860 43.014 42.059 0.159 0.000 1.180 63 L HN -0.128 8.180 8.230 0.130 0.000 0.454 64 P HA 0.058 4.490 4.420 0.020 0.000 0.226 64 P C -0.506 176.784 177.300 -0.016 0.000 1.153 64 P CA 0.928 64.038 63.100 0.017 0.000 0.777 64 P CB 0.708 32.412 31.700 0.007 0.000 0.794 65 S N -2.047 113.631 115.700 -0.038 0.000 2.348 65 S HA -0.047 4.315 4.470 -0.179 0.000 0.219 65 S C 0.076 174.498 174.600 -0.296 0.000 1.033 65 S CA 1.087 59.165 58.200 -0.203 0.000 0.974 65 S CB 0.303 63.321 63.200 -0.302 0.000 0.868 65 S HN -0.282 7.985 8.310 0.018 0.053 0.459 66 Y N -0.100 120.208 120.300 0.013 0.000 2.376 66 Y HA 0.167 4.724 4.550 0.011 0.000 0.325 66 Y C -1.765 174.142 175.900 0.011 0.000 1.199 66 Y CA -2.687 55.421 58.100 0.013 0.000 1.206 66 Y CB 0.182 38.651 38.460 0.015 0.000 1.229 66 Y HN -0.705 7.674 8.280 0.165 0.000 0.480 67 P HA -0.040 4.421 4.420 0.068 0.000 0.216 67 P C -0.922 176.430 177.300 0.087 0.000 1.153 67 P CA 0.932 64.090 63.100 0.096 0.000 0.844 67 P CB 0.528 32.274 31.700 0.076 0.000 0.787 68 K N -0.751 119.707 120.400 0.096 0.000 2.221 68 K HA 0.409 4.758 4.320 0.048 0.000 0.243 68 K C -2.648 173.980 176.600 0.047 0.000 0.968 68 K CA -3.380 52.941 56.287 0.056 0.000 0.846 68 K CB 0.326 32.844 32.500 0.031 0.000 1.141 68 K HN -0.346 7.981 8.250 0.128 0.000 0.434 69 P HA -0.042 4.525 4.420 0.032 -0.127 0.271 69 P C -0.966 176.314 177.300 -0.034 0.000 1.233 69 P CA -0.251 62.855 63.100 0.012 0.000 0.764 69 P CB 0.212 31.921 31.700 0.015 0.000 0.825 70 V N 1.037 120.910 119.914 -0.069 0.000 3.406 70 V HA 0.447 4.498 4.120 -0.114 0.000 0.305 70 V C -1.273 174.764 176.094 -0.095 0.000 1.136 70 V CA -3.100 59.125 62.300 -0.125 0.000 1.011 70 V CB 1.965 33.630 31.823 -0.264 0.000 1.221 70 V HN -0.270 7.893 8.190 -0.044 0.000 0.454 71 R N 0.450 120.887 120.500 -0.106 0.000 2.248 71 R HA 0.109 4.501 4.340 -0.133 -0.132 0.328 71 R C 0.143 176.393 176.300 -0.083 0.000 1.067 71 R CA 0.234 56.261 56.100 -0.121 0.000 0.924 71 R CB -0.303 29.893 30.300 -0.175 0.000 1.013 71 R HN 0.229 8.432 8.270 -0.112 0.000 0.454 72 V N -0.415 119.450 119.914 -0.082 0.000 3.204 72 V HA 0.641 4.765 4.120 0.006 0.000 0.316 72 V C -1.133 174.905 176.094 -0.095 0.000 1.160 72 V CA -3.115 59.162 62.300 -0.038 0.000 1.044 72 V CB 3.676 35.503 31.823 0.007 0.000 1.136 72 V HN 0.610 8.733 8.190 -0.111 0.000 0.455 73 C N -3.375 115.854 119.300 -0.119 0.000 2.358 73 C HA 0.535 4.960 4.460 -0.291 -0.140 0.354 73 C C 1.028 175.882 174.990 -0.228 0.000 1.183 73 C CA -2.492 56.341 59.018 -0.309 0.000 2.150 73 C CB 2.238 29.530 27.740 -0.745 0.000 2.361 73 C HN 0.121 8.316 8.230 -0.060 0.000 0.535 74 D N 1.415 121.663 120.400 -0.253 0.000 2.221 74 D HA -0.344 4.288 4.640 -0.014 0.000 0.204 74 D C 1.809 178.052 176.300 -0.095 0.000 0.982 74 D CA 3.576 57.508 54.000 -0.113 0.000 0.857 74 D CB -0.097 40.638 40.800 -0.108 0.000 0.934 74 D HN 0.498 8.668 8.370 -0.333 0.000 0.475 75 S N -1.290 114.293 115.700 -0.195 0.000 2.423 75 S HA -0.094 4.332 4.470 -0.072 0.000 0.231 75 S C 1.080 175.650 174.600 -0.050 0.000 1.014 75 S CA 2.796 60.928 58.200 -0.114 0.000 0.965 75 S CB 0.210 63.333 63.200 -0.127 0.000 0.785 75 S HN 0.277 8.330 8.310 -0.367 0.037 0.495 76 C N 0.709 119.984 119.300 -0.041 0.000 2.513 76 C HA 0.179 4.646 4.460 0.011 0.000 0.292 76 C C 1.116 176.128 174.990 0.036 0.000 1.359 76 C CA 1.463 60.487 59.018 0.011 0.000 1.778 76 C CB -0.301 27.459 27.740 0.033 0.000 2.180 76 C HN -0.163 7.857 8.230 -0.088 0.157 0.509 77 H N 1.781 120.816 119.070 -0.059 0.000 2.253 77 H HA -0.446 4.090 4.556 -0.033 0.000 0.296 77 H C 1.983 177.289 175.328 -0.037 0.000 1.074 77 H CA 4.360 60.380 56.048 -0.047 0.000 1.263 77 H CB 0.264 29.989 29.762 -0.061 0.000 1.363 77 H HN 0.580 8.921 8.280 0.101 0.000 0.489 78 T N 0.471 114.989 114.554 -0.059 0.000 2.684 78 T HA -0.402 3.832 4.350 -0.193 0.000 0.267 78 T C 1.812 176.454 174.700 -0.097 0.000 1.036 78 T CA 4.630 66.665 62.100 -0.109 0.000 1.148 78 T CB -0.161 68.689 68.868 -0.031 0.000 0.863 78 T HN -0.534 7.749 8.240 0.072 0.000 0.436 79 L N 1.757 122.946 121.223 -0.055 0.000 1.955 79 L HA -0.298 4.021 4.340 -0.035 0.000 0.213 79 L C 1.864 178.704 176.870 -0.050 0.000 1.072 79 L CA 3.101 57.917 54.840 -0.039 0.000 0.755 79 L CB -0.302 41.746 42.059 -0.018 0.000 0.888 79 L HN -0.553 7.654 8.230 -0.037 0.000 0.432 80 L N -2.856 118.337 121.223 -0.050 0.000 2.129 80 L HA -0.430 3.894 4.340 -0.027 0.000 0.212 80 L C 2.686 179.508 176.870 -0.080 0.000 1.087 80 L CA 3.060 57.871 54.840 -0.048 0.000 0.757 80 L CB -0.401 41.640 42.059 -0.030 0.000 0.896 80 L HN 0.123 8.221 8.230 -0.039 0.108 0.434 81 L N -2.229 118.911 121.223 -0.138 0.000 2.156 81 L HA -0.278 3.982 4.340 -0.133 0.000 0.208 81 L C 1.090 177.905 176.870 -0.091 0.000 1.095 81 L CA 2.088 56.837 54.840 -0.151 0.000 0.770 81 L CB 0.252 42.159 42.059 -0.253 0.000 0.914 81 L HN -0.257 7.747 8.230 -0.166 0.127 0.439 82 Q N -5.026 114.730 119.800 -0.074 0.000 2.268 82 Q HA 0.073 4.386 4.340 -0.045 0.000 0.289 82 Q C -0.652 175.327 176.000 -0.034 0.000 0.893 82 Q CA -0.339 55.435 55.803 -0.048 0.000 1.057 82 Q CB -0.101 28.612 28.738 -0.042 0.000 1.173 82 Q HN -0.279 7.829 8.270 -0.082 0.114 0.449 83 R N -0.059 120.421 120.500 -0.033 0.000 3.084 83 R HA 0.226 4.555 4.340 -0.017 0.000 0.234 83 R C -0.799 175.490 176.300 -0.017 0.000 1.433 83 R CA -0.973 55.114 56.100 -0.021 0.000 1.053 83 R CB 2.615 32.904 30.300 -0.018 0.000 1.449 83 R HN -0.470 7.693 8.270 -0.041 0.082 0.505 84 C N 0.726 120.019 119.300 -0.011 0.000 2.801 84 C HA 0.318 4.771 4.460 -0.011 0.000 0.296 84 C C -0.806 174.181 174.990 -0.005 0.000 1.054 84 C CA -0.434 58.579 59.018 -0.009 0.000 1.442 84 C CB 0.626 28.361 27.740 -0.007 0.000 1.860 84 C HN 0.271 8.496 8.230 -0.009 0.000 0.459 85 S N 4.898 120.595 115.700 -0.005 0.000 2.466 85 S HA 0.111 4.581 4.470 -0.001 0.000 0.313 85 S C -0.036 174.562 174.600 -0.002 0.000 1.078 85 S CA -0.417 57.782 58.200 -0.002 0.000 1.115 85 S CB 0.014 63.214 63.200 -0.000 0.000 1.006 85 S HN 0.266 8.571 8.310 -0.008 0.000 0.487 86 S N 9.192 124.892 115.700 -0.001 0.000 2.891 86 S HA 0.117 4.586 4.470 -0.002 0.000 0.186 86 S C -1.097 173.502 174.600 -0.001 0.000 1.401 86 S CA -0.377 57.822 58.200 -0.001 0.000 1.035 86 S CB -0.136 63.063 63.200 -0.002 0.000 1.293 86 S HN 0.512 8.821 8.310 -0.001 0.000 0.493 87 T N 0.667 115.221 114.554 -0.000 0.000 4.131 87 T HA -0.417 3.933 4.350 -0.000 0.000 0.347 87 T C -1.267 173.432 174.700 -0.000 0.000 0.755 87 T CA 0.903 63.003 62.100 -0.000 0.000 1.936 87 T CB -2.134 66.733 68.868 -0.001 0.000 1.861 87 T HN 0.039 8.236 8.240 0.000 0.043 0.863 88 A N 2.806 125.626 122.820 0.000 0.000 2.343 88 A HA 0.090 4.410 4.320 0.000 0.000 0.305 88 A C -0.856 176.728 177.584 -0.000 0.000 1.308 88 A CA 0.348 52.386 52.037 0.001 0.000 0.949 88 A CB 0.098 19.099 19.000 0.002 0.000 1.148 88 A HN 0.047 8.198 8.150 0.001 0.000 0.545 89 S N 0.000 115.699 115.700 -0.002 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 89 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 89 S HN 0.000 8.309 8.310 -0.002 0.000 0.517