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 1i7a_1_D DATA FIRST_RESID 3 DATA SEQUENCE EQPIFTTRAH VFQIXXXXXX NWVPASKQAV TVSYFYDVTR NSYRIISVDG DATA SEQUENCE AKVIINSTIT PNMTFTKTSQ KFGQWADSRA NTVFGLGFSS ELQLTKFAEK DATA SEQUENCE FQEVREAAR 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.628 176.600 0.047 0.000 1.382 3 E CA 0.000 56.422 56.400 0.037 0.000 0.976 3 E CB 0.000 29.726 29.700 0.042 0.000 0.812 4 Q N -0.086 119.737 119.800 0.037 0.000 2.297 4 Q HA 0.573 4.996 4.340 0.138 0.000 0.269 4 Q C -2.358 173.655 176.000 0.022 0.000 1.051 4 Q CA -2.009 53.811 55.803 0.028 0.000 0.869 4 Q CB 0.467 29.205 28.738 -0.000 0.000 1.346 4 Q HN 0.407 8.677 8.270 -0.000 0.000 0.457 5 P HA 0.138 4.558 4.420 -0.000 0.000 0.271 5 P C 0.892 178.126 177.300 -0.111 0.000 1.233 5 P CA -0.487 62.500 63.100 -0.187 0.000 0.789 5 P CB 0.555 31.967 31.700 -0.480 0.000 0.951 6 I N -0.423 120.092 120.570 -0.092 0.000 2.335 6 I HA -0.119 4.135 4.170 0.138 0.000 0.251 6 I C 0.909 177.042 176.117 0.027 0.000 1.129 6 I CA 1.760 63.056 61.300 -0.007 0.000 1.402 6 I CB -1.116 36.917 38.000 0.056 0.000 1.069 6 I HN 0.313 8.523 8.210 -0.000 0.000 0.424 7 F N -1.024 118.824 119.950 -0.169 0.000 2.704 7 F HA 0.421 4.937 4.527 -0.019 0.000 0.312 7 F C -0.671 175.126 175.800 -0.006 0.000 1.108 7 F CA -0.790 57.132 58.000 -0.130 0.000 1.005 7 F CB 1.236 40.045 39.000 -0.317 0.000 1.277 7 F HN -0.304 7.996 8.300 -0.000 0.000 0.445 8 T N 3.357 117.397 114.554 -0.855 0.000 2.903 8 T HA 0.768 5.201 4.350 0.138 0.000 0.299 8 T C -1.371 172.902 174.700 -0.711 0.000 1.093 8 T CA -0.009 61.756 62.100 -0.557 0.000 1.002 8 T CB 1.804 70.501 68.868 -0.285 0.000 1.127 8 T HN 1.028 9.268 8.240 -0.000 0.000 0.488 9 T N 1.990 116.376 114.554 -0.281 0.000 2.700 9 T HA 0.549 4.982 4.350 0.138 0.000 0.307 9 T C -1.853 172.839 174.700 -0.013 0.000 1.580 9 T CA -0.664 61.373 62.100 -0.106 0.000 0.992 9 T CB 1.341 70.275 68.868 0.109 0.000 1.577 9 T HN 0.620 8.860 8.240 -0.000 0.000 0.496 10 R N 0.800 121.309 120.500 0.014 0.000 2.494 10 R HA 0.838 5.261 4.340 0.138 0.000 0.305 10 R C -1.073 175.173 176.300 -0.090 0.000 0.959 10 R CA -0.699 55.372 56.100 -0.049 0.000 0.864 10 R CB 1.866 32.136 30.300 -0.049 0.000 1.159 10 R HN 0.822 9.092 8.270 -0.000 0.000 0.446 11 A N 1.875 124.557 122.820 -0.230 0.000 2.597 11 A HA 0.361 4.764 4.320 0.138 0.000 0.292 11 A C -1.723 175.628 177.584 -0.388 0.000 1.057 11 A CA -0.883 50.939 52.037 -0.360 0.000 0.674 11 A CB 0.838 19.385 19.000 -0.756 0.000 1.278 11 A HN 0.801 8.951 8.150 -0.000 0.000 0.416 12 H N -0.160 118.774 119.070 -0.226 0.000 2.722 12 H HA 0.467 5.104 4.556 0.136 0.000 0.328 12 H C -0.008 175.097 175.328 -0.372 0.000 1.067 12 H CA 0.377 56.264 56.048 -0.268 0.000 1.447 12 H CB 1.066 30.738 29.762 -0.150 0.000 1.469 12 H HN 0.407 8.687 8.280 -0.000 0.000 0.544 13 V N 5.015 124.675 119.914 -0.424 0.000 2.472 13 V HA 0.373 4.576 4.120 0.138 0.000 0.290 13 V C -0.437 175.343 176.094 -0.523 0.000 1.037 13 V CA -0.448 61.665 62.300 -0.311 0.000 0.908 13 V CB 0.527 32.253 31.823 -0.162 0.000 0.985 13 V HN 0.537 8.727 8.190 -0.000 0.000 0.454 14 F N 1.544 121.535 119.950 0.067 0.000 2.706 14 F HA 0.816 5.422 4.527 0.132 0.000 0.328 14 F C 0.055 176.082 175.800 0.379 0.000 1.123 14 F CA -0.776 57.341 58.000 0.194 0.000 0.978 14 F CB 1.788 40.865 39.000 0.129 0.000 1.404 14 F HN 0.578 8.878 8.300 -0.000 0.000 0.497 15 Q N -0.049 120.200 119.800 0.748 0.000 2.874 15 Q HA 0.585 5.008 4.340 0.138 0.000 0.303 15 Q C -2.240 173.861 176.000 0.168 0.000 0.876 15 Q CA -0.934 55.135 55.803 0.444 0.000 0.765 15 Q CB 2.021 30.816 28.738 0.095 0.000 1.478 15 Q HN 0.428 8.698 8.270 -0.000 0.000 0.434 24 W N 1.341 122.628 121.300 -0.022 0.000 2.257 24 W HA 0.360 5.107 4.660 0.145 0.000 0.337 24 W C 0.498 177.062 176.519 0.075 0.000 1.321 24 W CA 0.029 57.386 57.345 0.020 0.000 1.267 24 W CB 0.322 29.737 29.460 -0.073 0.000 1.187 24 W HN 0.069 8.249 8.180 -0.000 0.000 0.565 25 V N 6.583 126.793 119.914 0.494 0.000 2.668 25 V HA 0.383 4.586 4.120 0.138 0.000 0.304 25 V C -2.277 174.054 176.094 0.396 0.000 1.071 25 V CA -2.812 59.691 62.300 0.338 0.000 0.894 25 V CB 1.992 33.925 31.823 0.184 0.000 1.008 25 V HN 0.236 8.426 8.190 -0.000 0.000 0.425 26 P HA 0.199 4.619 4.420 -0.000 0.000 0.264 26 P C 0.014 177.308 177.300 -0.009 0.000 1.183 26 P CA 0.579 63.716 63.100 0.061 0.000 0.763 26 P CB 1.116 32.838 31.700 0.036 0.000 0.807 27 A N 2.073 124.814 122.820 -0.132 0.000 2.259 27 A HA 0.231 4.634 4.320 0.138 0.000 0.213 27 A C 0.551 178.086 177.584 -0.082 0.000 1.209 27 A CA 0.466 52.479 52.037 -0.040 0.000 0.910 27 A CB -0.036 18.986 19.000 0.035 0.000 0.946 27 A HN 0.522 8.672 8.150 -0.000 0.000 0.497 28 S N -0.602 114.995 115.700 -0.172 0.000 2.500 28 S HA 0.469 5.022 4.470 0.138 0.000 0.301 28 S C 0.004 174.539 174.600 -0.108 0.000 1.092 28 S CA -0.665 57.452 58.200 -0.140 0.000 1.030 28 S CB 1.622 64.708 63.200 -0.190 0.000 1.031 28 S HN 0.232 8.542 8.310 -0.000 0.000 0.483 29 K N 1.390 121.752 120.400 -0.064 0.000 2.515 29 K HA -0.035 4.368 4.320 0.138 0.000 0.196 29 K C 0.743 177.332 176.600 -0.018 0.000 1.038 29 K CA 0.835 57.103 56.287 -0.032 0.000 0.967 29 K CB -0.354 32.133 32.500 -0.023 0.000 0.780 29 K HN 0.877 9.127 8.250 -0.000 0.000 0.483 30 Q N -2.216 117.551 119.800 -0.054 0.000 2.944 30 Q HA 0.414 4.837 4.340 0.138 0.000 0.328 30 Q C -1.759 174.046 176.000 -0.325 0.000 0.810 30 Q CA -1.046 54.719 55.803 -0.064 0.000 0.847 30 Q CB 0.518 29.226 28.738 -0.050 0.000 1.408 30 Q HN -0.043 8.227 8.270 -0.000 0.000 0.484 31 A N 0.892 123.385 122.820 -0.545 0.000 2.451 31 A HA 0.554 4.957 4.320 0.138 0.000 0.266 31 A C 0.253 177.645 177.584 -0.320 0.000 1.119 31 A CA 0.182 51.796 52.037 -0.706 0.000 0.786 31 A CB -0.404 18.252 19.000 -0.573 0.000 1.061 31 A HN 0.971 9.121 8.150 -0.000 0.000 0.503 32 V N 0.325 120.077 119.914 -0.270 0.000 3.126 32 V HA 0.742 4.945 4.120 0.138 0.000 0.314 32 V C 0.185 176.207 176.094 -0.120 0.000 1.138 32 V CA -0.819 61.388 62.300 -0.155 0.000 1.034 32 V CB 1.232 32.982 31.823 -0.121 0.000 1.075 32 V HN 0.676 8.867 8.190 -0.000 0.000 0.442 33 T N 1.800 116.313 114.554 -0.069 0.000 2.901 33 T HA 0.516 4.949 4.350 0.138 0.000 0.301 33 T C -0.221 174.471 174.700 -0.014 0.000 1.012 33 T CA 0.072 62.149 62.100 -0.039 0.000 1.135 33 T CB 0.874 69.733 68.868 -0.015 0.000 0.936 33 T HN 0.701 8.941 8.240 -0.000 0.000 0.539 34 V N 3.244 123.164 119.914 0.009 0.000 2.540 34 V HA 0.644 4.847 4.120 0.138 0.000 0.302 34 V C -0.160 175.996 176.094 0.103 0.000 1.035 34 V CA -0.604 61.737 62.300 0.068 0.000 0.873 34 V CB 2.181 34.060 31.823 0.094 0.000 0.992 34 V HN 0.979 9.169 8.190 -0.000 0.000 0.428 35 S N 2.507 118.260 115.700 0.088 0.000 2.588 35 S HA 0.760 5.313 4.470 0.138 0.000 0.275 35 S C -1.693 172.841 174.600 -0.110 0.000 1.130 35 S CA -0.578 57.617 58.200 -0.009 0.000 0.855 35 S CB 1.765 64.864 63.200 -0.169 0.000 1.116 35 S HN 0.505 8.815 8.310 -0.000 0.000 0.472 36 Y N 0.710 120.840 120.300 -0.283 0.000 2.360 36 Y HA 0.724 5.355 4.550 0.134 0.000 0.337 36 Y C -0.558 175.065 175.900 -0.461 0.000 1.039 36 Y CA -0.530 57.449 58.100 -0.200 0.000 1.109 36 Y CB 0.957 39.354 38.460 -0.105 0.000 1.201 36 Y HN 0.544 8.824 8.280 -0.000 0.000 0.458 37 F N 0.850 120.935 119.950 0.225 0.000 2.626 37 F HA 0.314 4.931 4.527 0.151 0.000 0.311 37 F C -1.217 174.678 175.800 0.159 0.000 1.088 37 F CA -1.454 56.646 58.000 0.167 0.000 0.949 37 F CB 1.273 40.315 39.000 0.069 0.000 1.322 37 F HN 0.295 8.595 8.300 -0.000 0.000 0.461 38 Y N 2.192 122.599 120.300 0.177 0.000 2.367 38 Y HA 0.275 4.906 4.550 0.136 0.000 0.342 38 Y C -0.001 175.859 175.900 -0.067 0.000 0.979 38 Y CA -1.107 56.917 58.100 -0.127 0.000 1.161 38 Y CB 0.464 38.823 38.460 -0.168 0.000 1.155 38 Y HN 0.463 8.743 8.280 -0.000 0.000 0.503 39 D N 6.596 126.653 120.400 -0.572 0.000 2.508 39 D HA 0.048 4.771 4.640 0.138 0.000 0.224 39 D C 1.166 177.062 176.300 -0.673 0.000 1.171 39 D CA 0.271 54.004 54.000 -0.446 0.000 1.006 39 D CB 0.460 41.097 40.800 -0.271 0.000 1.073 39 D HN 0.619 8.989 8.370 -0.000 0.000 0.513 40 V N 3.185 122.750 119.914 -0.581 0.000 2.236 40 V HA -0.404 3.799 4.120 0.138 0.000 0.255 40 V C 2.750 178.687 176.094 -0.263 0.000 1.068 40 V CA 2.699 64.758 62.300 -0.400 0.000 1.044 40 V CB -1.502 30.252 31.823 -0.115 0.000 0.653 40 V HN 0.682 8.872 8.190 -0.000 0.000 0.448 41 T N -0.284 114.158 114.554 -0.186 0.000 2.622 41 T HA -0.272 4.161 4.350 0.138 0.000 0.266 41 T C 1.886 176.512 174.700 -0.123 0.000 1.047 41 T CA 1.786 63.814 62.100 -0.120 0.000 1.159 41 T CB -0.515 68.299 68.868 -0.090 0.000 0.863 41 T HN 0.463 8.704 8.240 -0.000 0.000 0.422 42 R N 1.520 121.932 120.500 -0.147 0.000 2.316 42 R HA 0.178 4.601 4.340 0.138 0.000 0.202 42 R C 0.251 176.468 176.300 -0.139 0.000 1.029 42 R CA 0.417 56.448 56.100 -0.116 0.000 1.018 42 R CB -0.598 29.645 30.300 -0.095 0.000 0.888 42 R HN 0.630 8.900 8.270 -0.000 0.000 0.471 43 N N 0.625 119.179 118.700 -0.243 0.000 2.681 43 N HA -0.178 4.646 4.740 0.138 0.000 0.259 43 N C -1.299 174.106 175.510 -0.175 0.000 1.066 43 N CA 0.511 53.428 53.050 -0.222 0.000 0.717 43 N CB -0.486 37.976 38.487 -0.042 0.000 0.885 43 N HN 0.358 8.738 8.380 -0.000 0.000 0.547 44 S N -1.170 114.326 115.700 -0.341 0.000 2.672 44 S HA 0.602 5.155 4.470 0.138 0.000 0.271 44 S C -1.357 173.059 174.600 -0.307 0.000 1.171 44 S CA -1.018 57.079 58.200 -0.172 0.000 0.817 44 S CB 1.318 64.493 63.200 -0.043 0.000 1.150 44 S HN 0.200 8.510 8.310 -0.000 0.000 0.478 45 Y N 0.313 120.625 120.300 0.021 0.000 2.361 45 Y HA 0.763 5.397 4.550 0.141 0.000 0.332 45 Y C 0.721 176.616 175.900 -0.009 0.000 1.101 45 Y CA -0.590 57.539 58.100 0.048 0.000 1.137 45 Y CB 1.457 39.950 38.460 0.056 0.000 1.207 45 Y HN 0.631 8.911 8.280 -0.000 0.000 0.463 46 R N 2.805 123.394 120.500 0.149 0.000 2.673 46 R HA 0.586 5.009 4.340 0.138 0.000 0.281 46 R C -1.603 174.692 176.300 -0.008 0.000 0.991 46 R CA -0.789 55.345 56.100 0.057 0.000 0.896 46 R CB 1.562 31.898 30.300 0.060 0.000 1.201 46 R HN 0.750 9.020 8.270 -0.000 0.000 0.457 47 I N 5.376 125.868 120.570 -0.130 0.000 2.325 47 I HA 0.322 4.575 4.170 0.138 0.000 0.291 47 I C -0.140 175.973 176.117 -0.005 0.000 1.019 47 I CA -0.255 60.909 61.300 -0.226 0.000 1.302 47 I CB 1.067 38.879 38.000 -0.313 0.000 1.401 47 I HN 0.388 8.598 8.210 -0.000 0.000 0.485 48 I N 5.245 125.863 120.570 0.080 0.000 2.533 48 I HA 0.351 4.604 4.170 0.138 0.000 0.290 48 I C -0.394 175.791 176.117 0.114 0.000 1.056 48 I CA -0.328 61.047 61.300 0.124 0.000 1.057 48 I CB 2.144 40.271 38.000 0.211 0.000 1.240 48 I HN 0.448 8.658 8.210 -0.000 0.000 0.423 49 S N 5.556 121.286 115.700 0.050 0.000 2.575 49 S HA 0.762 5.315 4.470 0.138 0.000 0.278 49 S C -0.896 173.712 174.600 0.013 0.000 1.139 49 S CA -0.545 57.673 58.200 0.030 0.000 0.954 49 S CB 1.538 64.734 63.200 -0.007 0.000 1.054 49 S HN 0.461 8.771 8.310 -0.000 0.000 0.483 50 V N 1.181 121.102 119.914 0.011 0.000 3.046 50 V HA 0.939 5.142 4.120 0.138 0.000 0.316 50 V C -1.244 174.842 176.094 -0.013 0.000 1.104 50 V CA -0.780 61.520 62.300 0.001 0.000 1.006 50 V CB 2.044 33.868 31.823 0.002 0.000 1.058 50 V HN 0.834 9.024 8.190 -0.000 0.000 0.440 51 D N 0.551 120.942 120.400 -0.015 0.000 2.452 51 D HA 0.564 5.287 4.640 0.138 0.000 0.226 51 D C 0.251 176.541 176.300 -0.016 0.000 1.366 51 D CA 1.232 55.217 54.000 -0.024 0.000 0.986 51 D CB 1.129 41.906 40.800 -0.037 0.000 1.420 51 D HN 1.563 9.933 8.370 -0.000 0.000 0.583 52 G N 2.805 111.596 108.800 -0.014 0.000 2.527 52 G HA2 -0.116 3.927 3.960 0.138 0.000 0.268 52 G HA3 -0.116 3.927 3.960 0.138 0.000 0.268 52 G C 0.971 175.866 174.900 -0.007 0.000 1.175 52 G CA 0.344 45.437 45.100 -0.010 0.000 0.962 52 G HN 1.271 9.561 8.290 -0.000 0.000 0.560 53 A N 0.570 123.387 122.820 -0.005 0.000 2.278 53 A HA 0.496 4.899 4.320 0.138 0.000 0.212 53 A C 1.026 178.609 177.584 -0.001 0.000 1.213 53 A CA 1.796 53.831 52.037 -0.004 0.000 0.840 53 A CB -0.457 18.542 19.000 -0.002 0.000 0.866 53 A HN 1.044 9.194 8.150 -0.000 0.000 0.489 54 K N -0.882 119.518 120.400 0.001 0.000 2.328 54 K HA 0.660 5.063 4.320 0.138 0.000 0.246 54 K C -1.270 175.335 176.600 0.009 0.000 0.955 54 K CA -0.775 55.516 56.287 0.007 0.000 0.817 54 K CB 2.181 34.688 32.500 0.012 0.000 1.208 54 K HN -0.052 8.198 8.250 -0.000 0.000 0.432 55 V N 5.038 124.962 119.914 0.017 0.000 2.333 55 V HA 0.181 4.384 4.120 0.138 0.000 0.274 55 V C 0.923 177.041 176.094 0.040 0.000 1.028 55 V CA -0.692 61.620 62.300 0.020 0.000 0.851 55 V CB 0.153 31.987 31.823 0.017 0.000 1.000 55 V HN 0.879 9.069 8.190 -0.000 0.000 0.456 56 I N 4.766 125.357 120.570 0.034 0.000 3.030 56 I HA 0.367 4.620 4.170 0.138 0.000 0.270 56 I C 0.302 176.468 176.117 0.081 0.000 1.211 56 I CA 0.798 62.138 61.300 0.066 0.000 1.479 56 I CB 0.177 38.200 38.000 0.039 0.000 1.105 56 I HN 0.371 8.581 8.210 -0.000 0.000 0.447 57 I N 2.075 122.636 120.570 -0.016 0.000 2.478 57 I HA 0.361 4.614 4.170 0.138 0.000 0.287 57 I C -0.959 175.129 176.117 -0.047 0.000 1.042 57 I CA -0.346 60.848 61.300 -0.177 0.000 1.067 57 I CB 1.776 39.598 38.000 -0.296 0.000 1.233 57 I HN 0.009 8.219 8.210 -0.000 0.000 0.431 58 N N 3.539 122.246 118.700 0.010 0.000 2.673 58 N HA 0.110 4.933 4.740 0.138 0.000 0.265 58 N C -1.288 174.296 175.510 0.123 0.000 1.709 58 N CA -0.014 53.075 53.050 0.064 0.000 0.792 58 N CB 1.129 39.658 38.487 0.070 0.000 1.286 58 N HN 0.509 8.889 8.380 -0.000 0.000 0.506 59 S N 0.049 115.830 115.700 0.136 0.000 2.442 59 S HA 0.452 5.005 4.470 0.138 0.000 0.297 59 S C -0.223 174.480 174.600 0.172 0.000 1.131 59 S CA -0.123 58.237 58.200 0.266 0.000 1.092 59 S CB 0.442 63.960 63.200 0.530 0.000 0.998 59 S HN 0.251 8.561 8.310 -0.000 0.000 0.478 60 T N 6.378 121.034 114.554 0.171 0.000 2.761 60 T HA 0.297 4.730 4.350 0.138 0.000 0.296 60 T C 0.050 174.804 174.700 0.090 0.000 0.934 60 T CA -0.328 61.833 62.100 0.101 0.000 1.091 60 T CB -0.115 68.808 68.868 0.091 0.000 0.896 60 T HN 0.477 8.717 8.240 -0.000 0.000 0.515 61 I N 5.569 126.129 120.570 -0.016 0.000 2.308 61 I HA 0.206 4.459 4.170 0.138 0.000 0.293 61 I C 1.292 177.382 176.117 -0.045 0.000 1.078 61 I CA -0.478 60.735 61.300 -0.144 0.000 1.292 61 I CB -0.492 37.227 38.000 -0.468 0.000 1.423 61 I HN 0.636 8.846 8.210 -0.000 0.000 0.493 62 T N 3.882 118.454 114.554 0.030 0.000 2.948 62 T HA 0.489 4.922 4.350 0.138 0.000 0.285 62 T C -1.917 172.819 174.700 0.061 0.000 1.019 62 T CA -1.883 60.252 62.100 0.058 0.000 1.013 62 T CB 1.996 70.917 68.868 0.089 0.000 1.117 62 T HN 0.181 8.421 8.240 -0.000 0.000 0.533 63 P HA -0.127 4.293 4.420 -0.000 0.000 0.215 63 P C 1.432 178.791 177.300 0.098 0.000 1.153 63 P CA 0.989 64.127 63.100 0.063 0.000 0.853 63 P CB -0.116 31.613 31.700 0.049 0.000 0.788 64 N N -1.015 117.747 118.700 0.104 0.000 2.573 64 N HA -0.089 4.734 4.740 0.138 0.000 0.187 64 N C 0.484 176.091 175.510 0.161 0.000 1.107 64 N CA 0.660 53.779 53.050 0.115 0.000 0.918 64 N CB -0.687 37.860 38.487 0.100 0.000 0.966 64 N HN 0.258 8.638 8.380 -0.000 0.000 0.448 65 M N 0.855 120.584 119.600 0.215 0.000 2.342 65 M HA 0.221 4.784 4.480 0.138 0.000 0.332 65 M C 0.088 176.613 176.300 0.375 0.000 1.166 65 M CA -0.274 55.220 55.300 0.324 0.000 1.086 65 M CB 1.738 34.588 32.600 0.416 0.000 1.541 65 M HN 0.062 8.352 8.290 -0.000 0.000 0.462 66 T N -1.180 113.566 114.554 0.320 0.000 2.903 66 T HA 0.586 5.019 4.350 0.138 0.000 0.299 66 T C -1.242 173.445 174.700 -0.022 0.000 1.093 66 T CA -0.729 61.477 62.100 0.176 0.000 1.002 66 T CB 1.555 70.497 68.868 0.123 0.000 1.127 66 T HN 0.466 8.706 8.240 -0.000 0.000 0.488 67 F N 2.407 122.107 119.950 -0.416 0.000 2.311 67 F HA 0.487 5.104 4.527 0.150 0.000 0.371 67 F C -0.013 175.726 175.800 -0.101 0.000 1.083 67 F CA -0.424 57.311 58.000 -0.442 0.000 1.113 67 F CB 0.602 39.082 39.000 -0.867 0.000 1.349 67 F HN 0.711 9.011 8.300 -0.000 0.000 0.470 68 T N 5.395 119.720 114.554 -0.383 0.000 2.832 68 T HA 0.136 4.569 4.350 0.138 0.000 0.296 68 T C -0.156 174.293 174.700 -0.418 0.000 0.968 68 T CA -0.534 61.410 62.100 -0.261 0.000 1.107 68 T CB 0.823 69.631 68.868 -0.101 0.000 0.916 68 T HN 0.497 8.737 8.240 -0.000 0.000 0.517 69 K N 2.896 123.180 120.400 -0.193 0.000 2.250 69 K HA 0.164 4.567 4.320 0.138 0.000 0.280 69 K C 1.537 178.140 176.600 0.004 0.000 1.098 69 K CA -0.332 55.899 56.287 -0.093 0.000 0.916 69 K CB 0.300 32.819 32.500 0.031 0.000 1.209 69 K HN 0.809 9.059 8.250 -0.000 0.000 0.461 70 T N -0.216 114.378 114.554 0.065 0.000 2.732 70 T HA -0.089 4.344 4.350 0.138 0.000 0.261 70 T C 1.215 175.969 174.700 0.089 0.000 1.040 70 T CA 1.140 63.307 62.100 0.110 0.000 1.145 70 T CB -0.105 68.887 68.868 0.206 0.000 0.866 70 T HN 0.484 8.724 8.240 -0.000 0.000 0.427 71 S N 0.926 116.706 115.700 0.133 0.000 2.721 71 S HA 0.322 4.875 4.470 0.138 0.000 0.296 71 S C 1.415 176.079 174.600 0.107 0.000 1.093 71 S CA -0.173 58.078 58.200 0.085 0.000 0.959 71 S CB 1.246 64.476 63.200 0.051 0.000 1.301 71 S HN 0.635 8.945 8.310 -0.000 0.000 0.550 72 Q N 0.083 119.938 119.800 0.092 0.000 2.269 72 Q HA 0.218 4.641 4.340 0.138 0.000 0.201 72 Q C 0.709 176.787 176.000 0.129 0.000 0.946 72 Q CA 0.694 56.551 55.803 0.090 0.000 0.877 72 Q CB -0.267 28.509 28.738 0.063 0.000 0.963 72 Q HN 0.644 8.914 8.270 -0.000 0.000 0.472 73 K N -0.341 120.169 120.400 0.185 0.000 2.592 73 K HA 0.258 4.661 4.320 0.138 0.000 0.203 73 K C -1.364 175.496 176.600 0.433 0.000 1.070 73 K CA -0.313 56.138 56.287 0.273 0.000 1.062 73 K CB 0.857 33.498 32.500 0.235 0.000 0.814 73 K HN 0.040 8.290 8.250 -0.000 0.000 0.502 74 F N 0.309 120.367 119.950 0.180 0.000 2.573 74 F HA 0.575 5.188 4.527 0.145 0.000 0.316 74 F C -0.482 175.388 175.800 0.117 0.000 1.148 74 F CA -0.605 57.475 58.000 0.134 0.000 0.940 74 F CB 1.802 40.748 39.000 -0.090 0.000 1.214 74 F HN -0.018 8.282 8.300 -0.000 0.000 0.448 75 G N 4.217 112.915 108.800 -0.170 0.000 2.658 75 G HA2 0.645 4.688 3.960 0.138 0.000 0.292 75 G HA3 0.645 4.688 3.960 0.138 0.000 0.292 75 G C -2.086 172.564 174.900 -0.417 0.000 1.320 75 G CA -0.762 44.178 45.100 -0.267 0.000 0.933 75 G HN 0.818 9.108 8.290 -0.000 0.000 0.476 76 Q N -1.606 117.899 119.800 -0.491 0.000 2.626 76 Q HA 0.735 5.158 4.340 0.138 0.000 0.300 76 Q C -1.796 174.314 176.000 0.182 0.000 0.988 76 Q CA -1.220 54.602 55.803 0.031 0.000 0.761 76 Q CB 2.520 31.440 28.738 0.302 0.000 1.494 76 Q HN 1.059 9.329 8.270 -0.000 0.000 0.439 77 W N -0.375 121.050 121.300 0.209 0.000 3.275 77 W HA 0.801 5.542 4.660 0.136 0.000 0.306 77 W C -2.270 174.426 176.519 0.294 0.000 1.259 77 W CA -0.569 56.914 57.345 0.230 0.000 1.194 77 W CB 0.707 30.378 29.460 0.353 0.000 1.375 77 W HN 0.857 9.037 8.180 -0.000 0.000 0.564 78 A N 2.621 125.687 122.820 0.411 0.000 2.312 78 A HA 0.580 4.984 4.320 0.138 0.000 0.328 78 A C -1.193 176.624 177.584 0.389 0.000 1.158 78 A CA -0.377 51.792 52.037 0.219 0.000 0.821 78 A CB 1.241 20.324 19.000 0.137 0.000 1.170 78 A HN 0.642 8.792 8.150 -0.000 0.000 0.490 79 D N 1.703 122.238 120.400 0.225 0.000 2.420 79 D HA 0.314 5.037 4.640 0.138 0.000 0.255 79 D C 0.510 176.901 176.300 0.151 0.000 1.185 79 D CA -0.212 53.971 54.000 0.305 0.000 0.904 79 D CB 1.266 42.326 40.800 0.433 0.000 1.102 79 D HN 0.279 8.649 8.370 -0.000 0.000 0.534 80 S N 2.741 118.529 115.700 0.147 0.000 2.383 80 S HA -0.143 4.410 4.470 0.138 0.000 0.227 80 S C 1.780 176.429 174.600 0.083 0.000 1.026 80 S CA 0.613 58.867 58.200 0.090 0.000 0.981 80 S CB 0.175 63.428 63.200 0.089 0.000 0.818 80 S HN 0.413 8.723 8.310 -0.000 0.000 0.472 81 R N 1.581 122.149 120.500 0.113 0.000 2.152 81 R HA 0.089 4.512 4.340 0.138 0.000 0.232 81 R C 1.751 178.105 176.300 0.090 0.000 1.117 81 R CA 1.224 57.382 56.100 0.098 0.000 0.981 81 R CB -0.369 30.000 30.300 0.115 0.000 0.870 81 R HN 0.398 8.668 8.270 -0.000 0.000 0.451 82 A N -0.796 122.086 122.820 0.103 0.000 2.288 82 A HA 0.168 4.571 4.320 0.138 0.000 0.216 82 A C 0.289 177.878 177.584 0.008 0.000 1.199 82 A CA 0.271 52.355 52.037 0.077 0.000 0.891 82 A CB 0.001 19.086 19.000 0.141 0.000 0.923 82 A HN 0.440 8.590 8.150 -0.000 0.000 0.500 83 N N -0.221 118.480 118.700 0.001 0.000 2.671 83 N HA -0.151 4.672 4.740 0.138 0.000 0.261 83 N C -0.409 175.038 175.510 -0.105 0.000 1.053 83 N CA 1.351 54.379 53.050 -0.037 0.000 0.732 83 N CB -1.549 36.924 38.487 -0.024 0.000 0.887 83 N HN 0.680 9.060 8.380 -0.000 0.000 0.546 84 T N -1.191 113.257 114.554 -0.175 0.000 2.893 84 T HA 0.517 4.950 4.350 0.138 0.000 0.337 84 T C -1.401 173.015 174.700 -0.473 0.000 1.587 84 T CA -0.255 61.644 62.100 -0.335 0.000 1.066 84 T CB 0.940 69.543 68.868 -0.442 0.000 1.414 84 T HN 0.076 8.316 8.240 -0.000 0.000 0.488 85 V N 4.253 123.880 119.914 -0.477 0.000 2.435 85 V HA 0.652 4.855 4.120 0.138 0.000 0.290 85 V C -0.747 175.067 176.094 -0.468 0.000 1.030 85 V CA -0.641 61.411 62.300 -0.413 0.000 0.881 85 V CB 1.042 32.692 31.823 -0.288 0.000 0.983 85 V HN 0.782 8.972 8.190 -0.000 0.000 0.445 86 F N 2.434 122.174 119.950 -0.350 0.000 2.436 86 F HA 0.766 5.378 4.527 0.142 0.000 0.340 86 F C 0.800 176.513 175.800 -0.145 0.000 1.113 86 F CA -0.494 57.245 58.000 -0.436 0.000 1.022 86 F CB 1.895 40.088 39.000 -1.346 0.000 1.128 86 F HN 0.573 8.873 8.300 -0.000 0.000 0.466 87 G N 3.459 112.434 108.800 0.291 0.000 2.481 87 G HA2 0.787 4.830 3.960 0.138 0.000 0.315 87 G HA3 0.787 4.830 3.960 0.138 0.000 0.315 87 G C -1.739 172.958 174.900 -0.339 0.000 1.231 87 G CA -0.759 44.239 45.100 -0.169 0.000 0.968 87 G HN 0.548 8.838 8.290 -0.000 0.000 0.482 88 L N 0.595 121.337 121.223 -0.802 0.000 2.431 88 L HA 0.687 5.110 4.340 0.138 0.000 0.266 88 L C 0.231 176.675 176.870 -0.711 0.000 0.978 88 L CA -1.003 53.488 54.840 -0.581 0.000 0.822 88 L CB 2.779 44.500 42.059 -0.564 0.000 1.310 88 L HN 0.687 8.917 8.230 -0.000 0.000 0.409 89 G N 1.755 110.402 108.800 -0.256 0.000 2.468 89 G HA2 0.660 4.703 3.960 0.138 0.000 0.315 89 G HA3 0.660 4.703 3.960 0.138 0.000 0.315 89 G C -1.065 173.770 174.900 -0.108 0.000 1.203 89 G CA -0.192 44.947 45.100 0.065 0.000 0.962 89 G HN 0.219 8.509 8.290 -0.000 0.000 0.476 90 F N 1.167 121.204 119.950 0.146 0.000 2.403 90 F HA 0.346 4.987 4.527 0.189 0.000 0.326 90 F C 1.779 177.661 175.800 0.137 0.000 1.081 90 F CA -0.594 57.482 58.000 0.126 0.000 1.041 90 F CB 2.058 41.119 39.000 0.102 0.000 1.234 90 F HN 0.473 8.773 8.300 -0.000 0.000 0.503 91 S N -0.997 114.884 115.700 0.302 0.000 2.562 91 S HA 0.137 4.690 4.470 0.138 0.000 0.221 91 S C 0.223 174.929 174.600 0.177 0.000 0.975 91 S CA 0.409 58.731 58.200 0.204 0.000 0.918 91 S CB -0.625 62.670 63.200 0.158 0.000 0.772 91 S HN 0.648 8.958 8.310 -0.000 0.000 0.531 92 S N -0.343 115.482 115.700 0.208 0.000 2.547 92 S HA 0.436 4.989 4.470 0.138 0.000 0.270 92 S C -0.050 174.619 174.600 0.115 0.000 1.150 92 S CA -0.896 57.387 58.200 0.138 0.000 0.850 92 S CB 1.168 64.429 63.200 0.103 0.000 1.118 92 S HN 0.126 8.436 8.310 -0.000 0.000 0.461 93 E N 0.639 120.883 120.200 0.074 0.000 2.204 93 E HA -0.103 4.330 4.350 0.138 0.000 0.195 93 E C 1.733 178.328 176.600 -0.008 0.000 0.990 93 E CA 0.817 57.240 56.400 0.038 0.000 0.821 93 E CB -0.154 29.569 29.700 0.038 0.000 0.750 93 E HN 0.529 8.889 8.360 -0.000 0.000 0.477 94 L N 1.570 122.799 121.223 0.011 0.000 1.970 94 L HA -0.265 4.158 4.340 0.138 0.000 0.212 94 L C 2.069 178.922 176.870 -0.028 0.000 1.071 94 L CA 1.998 56.839 54.840 0.001 0.000 0.751 94 L CB -0.787 41.288 42.059 0.028 0.000 0.889 94 L HN 0.184 8.414 8.230 -0.000 0.000 0.432 95 Q N -0.408 119.387 119.800 -0.008 0.000 2.112 95 Q HA -0.274 4.149 4.340 0.138 0.000 0.206 95 Q C 2.166 177.917 176.000 -0.416 0.000 0.987 95 Q CA 1.967 57.759 55.803 -0.020 0.000 0.858 95 Q CB -0.315 28.535 28.738 0.187 0.000 0.905 95 Q HN 0.465 8.735 8.270 -0.000 0.000 0.420 96 L N 0.523 121.324 121.223 -0.704 0.000 1.989 96 L HA -0.200 4.223 4.340 0.138 0.000 0.211 96 L C 2.123 178.788 176.870 -0.343 0.000 1.071 96 L CA 2.221 56.488 54.840 -0.955 0.000 0.749 96 L CB -1.006 40.803 42.059 -0.417 0.000 0.890 96 L HN 0.137 8.367 8.230 -0.000 0.000 0.431 97 T N 0.081 114.537 114.554 -0.164 0.000 2.665 97 T HA -0.190 4.243 4.350 0.138 0.000 0.268 97 T C 1.876 176.500 174.700 -0.127 0.000 1.035 97 T CA 1.693 63.743 62.100 -0.083 0.000 1.151 97 T CB -0.268 68.569 68.868 -0.051 0.000 0.862 97 T HN 0.263 8.503 8.240 -0.000 0.000 0.438 98 K N 0.991 121.313 120.400 -0.130 0.000 2.032 98 K HA -0.045 4.358 4.320 0.138 0.000 0.209 98 K C 1.974 178.317 176.600 -0.429 0.000 1.048 98 K CA 1.177 57.346 56.287 -0.196 0.000 0.927 98 K CB -0.989 31.508 32.500 -0.005 0.000 0.712 98 K HN 0.431 8.681 8.250 -0.000 0.000 0.441 99 F N 1.753 121.460 119.950 -0.405 0.000 2.234 99 F HA -0.102 4.481 4.527 0.094 0.000 0.299 99 F C 2.115 177.615 175.800 -0.501 0.000 1.087 99 F CA 1.071 58.825 58.000 -0.411 0.000 1.340 99 F CB -0.186 38.806 39.000 -0.015 0.000 1.031 99 F HN 0.021 8.321 8.300 -0.000 0.000 0.500 100 A N 0.060 122.723 122.820 -0.262 0.000 1.898 100 A HA -0.157 4.246 4.320 0.138 0.000 0.216 100 A C 2.144 179.588 177.584 -0.233 0.000 1.181 100 A CA 1.730 53.611 52.037 -0.260 0.000 0.620 100 A CB -0.779 18.267 19.000 0.076 0.000 0.819 100 A HN 0.512 8.662 8.150 -0.000 0.000 0.442 101 E N -0.407 119.627 120.200 -0.278 0.000 2.047 101 E HA -0.164 4.269 4.350 0.138 0.000 0.191 101 E C 1.996 178.349 176.600 -0.412 0.000 0.987 101 E CA 0.984 57.217 56.400 -0.278 0.000 0.799 101 E CB -0.083 29.458 29.700 -0.265 0.000 0.752 101 E HN 0.238 8.598 8.360 -0.000 0.000 0.449 102 K N 0.437 120.424 120.400 -0.689 0.000 2.103 102 K HA -0.159 4.244 4.320 0.138 0.000 0.207 102 K C 1.899 178.023 176.600 -0.792 0.000 1.048 102 K CA 0.921 56.644 56.287 -0.939 0.000 0.930 102 K CB -0.490 31.046 32.500 -1.606 0.000 0.716 102 K HN 0.106 8.356 8.250 -0.000 0.000 0.444 103 F N 2.038 121.525 119.950 -0.772 0.000 2.069 103 F HA -0.251 4.352 4.527 0.127 0.000 0.298 103 F C 2.775 178.379 175.800 -0.327 0.000 1.113 103 F CA 1.989 59.688 58.000 -0.501 0.000 1.214 103 F CB -0.311 38.390 39.000 -0.499 0.000 0.978 103 F HN 0.174 8.474 8.300 -0.000 0.000 0.474 104 Q N 0.152 119.957 119.800 0.008 0.000 2.050 104 Q HA -0.270 4.153 4.340 0.138 0.000 0.202 104 Q C 2.341 178.246 176.000 -0.158 0.000 0.980 104 Q CA 1.955 57.751 55.803 -0.012 0.000 0.840 104 Q CB -0.451 28.277 28.738 -0.017 0.000 0.898 104 Q HN 0.622 8.892 8.270 -0.000 0.000 0.424 105 E N -0.502 119.545 120.200 -0.254 0.000 2.049 105 E HA -0.217 4.216 4.350 0.138 0.000 0.198 105 E C 2.014 178.393 176.600 -0.368 0.000 1.007 105 E CA 1.771 57.994 56.400 -0.296 0.000 0.809 105 E CB -0.041 29.444 29.700 -0.359 0.000 0.749 105 E HN 0.280 8.640 8.360 -0.000 0.000 0.450 106 V N 1.133 120.747 119.914 -0.500 0.000 2.332 106 V HA -0.306 3.897 4.120 0.138 0.000 0.248 106 V C 2.454 178.258 176.094 -0.483 0.000 1.055 106 V CA 2.301 64.204 62.300 -0.661 0.000 1.038 106 V CB -0.532 30.915 31.823 -0.626 0.000 0.651 106 V HN 0.294 8.484 8.190 -0.000 0.000 0.450 107 R N -0.219 120.086 120.500 -0.324 0.000 2.070 107 R HA -0.180 4.243 4.340 0.138 0.000 0.233 107 R C 2.306 178.537 176.300 -0.115 0.000 1.137 107 R CA 1.841 57.836 56.100 -0.174 0.000 0.945 107 R CB -0.418 29.837 30.300 -0.075 0.000 0.845 107 R HN 0.588 8.858 8.270 -0.000 0.000 0.430 108 E N 0.637 120.766 120.200 -0.119 0.000 2.085 108 E HA -0.185 4.248 4.350 0.138 0.000 0.194 108 E C 2.072 178.620 176.600 -0.087 0.000 0.994 108 E CA 1.168 57.518 56.400 -0.083 0.000 0.801 108 E CB -0.140 29.510 29.700 -0.085 0.000 0.743 108 E HN 0.389 8.749 8.360 -0.000 0.000 0.453 109 A N 1.277 124.004 122.820 -0.155 0.000 2.019 109 A HA -0.104 4.299 4.320 0.138 0.000 0.219 109 A C 2.307 179.889 177.584 -0.004 0.000 1.164 109 A CA 1.529 53.491 52.037 -0.125 0.000 0.644 109 A CB -0.432 18.403 19.000 -0.275 0.000 0.805 109 A HN 0.296 8.446 8.150 -0.000 0.000 0.449 110 A N 0.012 122.826 122.820 -0.009 0.000 1.873 110 A HA -0.008 4.395 4.320 0.138 0.000 0.215 110 A C 1.652 179.286 177.584 0.083 0.000 1.186 110 A CA 0.613 52.724 52.037 0.122 0.000 0.616 110 A CB -0.318 18.738 19.000 0.094 0.000 0.823 110 A HN 0.571 8.721 8.150 -0.000 0.000 0.442 111 R N 0.000 120.522 120.500 0.036 0.000 2.786 111 R HA 0.000 4.423 4.340 0.138 0.000 0.208 111 R CA 0.000 56.119 56.100 0.032 0.000 0.921 111 R CB 0.000 30.309 30.300 0.015 0.000 0.687 111 R HN 0.000 8.270 8.270 -0.000 0.000 0.535