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 1dqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE YLAFRcGRYS PcLDDGPNVN LYSccSFYNc HKcLARLENc PKGLHYNAYL DATA SEQUENCE KVcDWPSKAG cTSVNKEcHL WKT 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 Y HA 0.000 4.505 4.550 -0.076 0.000 0.000 1 Y C 0.000 175.784 175.900 -0.194 0.000 0.000 1 Y CA 0.000 58.049 58.100 -0.085 0.000 0.000 1 Y CB 0.000 38.434 38.460 -0.043 0.000 0.000 2 L N 1.697 122.698 121.223 -0.371 0.000 3.642 2 L HA -0.224 3.260 4.340 -1.427 0.000 0.613 2 L C -1.184 175.063 176.870 -1.039 0.000 1.064 2 L CA 0.258 54.532 54.840 -0.944 0.000 1.039 2 L CB -0.266 41.381 42.059 -0.685 0.000 1.226 2 L HN -0.245 7.910 8.230 -0.124 0.000 0.764 3 A N 0.796 123.156 122.820 -0.768 0.000 2.337 3 A HA 0.041 4.127 4.320 -0.390 0.000 0.227 3 A C -1.252 176.299 177.584 -0.056 0.000 1.259 3 A CA 0.935 52.836 52.037 -0.227 0.000 0.870 3 A CB 0.124 19.288 19.000 0.274 0.000 0.927 3 A HN 0.223 8.032 8.150 -0.569 0.000 0.497 4 F N -5.284 114.617 119.950 -0.082 0.000 2.043 4 F HA 0.206 4.696 4.527 -0.061 0.000 0.236 4 F C -0.224 175.524 175.800 -0.086 0.000 1.117 4 F CA -0.849 57.109 58.000 -0.070 0.000 1.263 4 F CB -0.224 38.744 39.000 -0.054 0.000 1.642 4 F HN -0.678 6.473 8.300 -1.757 0.095 0.518 5 R N -0.706 119.768 120.500 -0.044 0.000 3.946 5 R HA -0.254 4.061 4.340 -0.042 0.000 0.329 5 R C -0.500 175.796 176.300 -0.006 0.000 1.209 5 R CA 0.050 56.106 56.100 -0.073 0.000 0.909 5 R CB -2.208 27.970 30.300 -0.203 0.000 1.355 5 R HN -0.360 7.946 8.270 0.061 0.000 0.539 6 c N -2.529 116.100 118.600 0.050 0.000 2.799 6 c HA 0.071 4.659 4.570 0.030 0.000 0.267 6 c C 0.015 174.057 174.090 -0.081 0.000 1.257 6 c CA -0.134 56.211 56.329 0.027 0.000 1.702 6 c CB -0.100 42.444 42.510 0.055 0.000 1.934 6 c HN -0.197 8.050 8.230 0.138 0.066 0.594 7 G N 0.488 109.219 108.800 -0.116 0.000 2.499 7 G HA2 -0.390 3.457 3.960 -0.189 0.000 0.232 7 G HA3 -0.390 3.310 3.960 -0.434 0.000 0.232 7 G C -0.411 174.228 174.900 -0.435 0.000 1.251 7 G CA 0.449 45.368 45.100 -0.300 0.000 0.917 7 G HN -0.691 7.556 8.290 0.004 0.045 0.580 8 R N 2.722 122.802 120.500 -0.700 0.000 2.303 8 R HA -0.242 3.849 4.340 -0.416 0.000 0.225 8 R C -0.063 175.918 176.300 -0.531 0.000 1.114 8 R CA 1.456 57.188 56.100 -0.613 0.000 1.007 8 R CB -0.358 29.561 30.300 -0.634 0.000 0.861 8 R HN 0.392 8.176 8.270 -0.810 0.000 0.471 9 Y N -6.741 113.409 120.300 -0.250 0.000 2.471 9 Y HA 0.016 4.407 4.550 -0.333 -0.040 0.286 9 Y C -0.503 175.269 175.900 -0.213 0.000 1.188 9 Y CA -1.625 56.319 58.100 -0.260 0.000 1.286 9 Y CB -0.533 37.806 38.460 -0.202 0.000 1.072 9 Y HN -0.676 6.936 8.280 -0.992 0.073 0.517 10 S N -3.487 112.158 115.700 -0.091 0.000 2.646 10 S HA 0.374 4.811 4.470 -0.054 0.000 0.217 10 S C -1.781 172.759 174.600 -0.099 0.000 0.836 10 S CA -2.155 56.016 58.200 -0.048 0.000 1.094 10 S CB 0.690 63.920 63.200 0.051 0.000 1.557 10 S HN -0.324 7.699 8.310 -0.175 0.182 0.449 11 P HA 0.061 4.366 4.420 -0.192 0.000 0.245 11 P C -0.887 176.347 177.300 -0.110 0.000 1.212 11 P CA 1.004 64.043 63.100 -0.101 0.000 0.774 11 P CB 0.270 32.043 31.700 0.123 0.000 0.999 12 c N -2.568 115.975 118.600 -0.095 0.000 2.711 12 c HA 0.184 4.713 4.570 -0.068 0.000 0.410 12 c C -0.335 173.718 174.090 -0.061 0.000 1.553 12 c CA -1.327 54.962 56.329 -0.067 0.000 1.759 12 c CB 2.661 45.154 42.510 -0.028 0.000 2.077 12 c HN -0.294 7.788 8.230 -0.083 0.098 0.483 13 L N 0.127 121.343 121.223 -0.011 0.000 2.781 13 L HA 0.154 4.549 4.340 0.091 0.000 0.245 13 L C -0.714 176.194 176.870 0.063 0.000 1.118 13 L CA 0.629 55.498 54.840 0.048 0.000 0.918 13 L CB 0.405 42.491 42.059 0.044 0.000 1.246 13 L HN 0.287 8.513 8.230 -0.008 0.000 0.526 14 D N -1.840 118.584 120.400 0.040 0.000 3.237 14 D HA 0.126 4.798 4.640 0.055 0.000 0.227 14 D C -1.301 175.024 176.300 0.040 0.000 1.378 14 D CA -0.822 53.205 54.000 0.044 0.000 1.066 14 D CB 0.198 41.020 40.800 0.037 0.000 1.237 14 D HN -0.516 7.868 8.370 0.024 0.000 0.629 15 D N -3.110 117.314 120.400 0.041 0.000 2.879 15 D HA 0.093 4.785 4.640 0.050 -0.022 0.236 15 D C -1.044 175.278 176.300 0.037 0.000 1.171 15 D CA -0.835 53.194 54.000 0.049 0.000 0.868 15 D CB 1.837 42.676 40.800 0.066 0.000 1.598 15 D HN -0.062 8.331 8.370 0.038 0.000 0.497 16 G N -1.062 107.757 108.800 0.032 0.000 2.361 16 G HA2 -0.111 3.878 3.960 0.048 0.000 0.305 16 G HA3 -0.111 3.873 3.960 0.040 0.000 0.305 16 G C -3.510 171.403 174.900 0.022 0.000 1.367 16 G CA -0.289 44.834 45.100 0.038 0.000 0.951 16 G HN 0.324 8.491 8.290 0.029 0.141 0.615 17 P HA 0.112 4.605 4.420 -0.052 -0.104 0.276 17 P C -1.745 175.585 177.300 0.051 0.000 1.235 17 P CA -0.822 62.361 63.100 0.139 0.000 0.772 17 P CB 0.546 32.506 31.700 0.433 0.000 0.871 18 N N 3.049 121.654 118.700 -0.158 0.000 2.571 18 N HA 0.312 5.078 4.740 0.043 0.000 0.273 18 N C -2.148 173.344 175.510 -0.031 0.000 1.340 18 N CA -2.155 50.868 53.050 -0.045 0.000 0.789 18 N CB 4.322 42.775 38.487 -0.057 0.000 1.514 18 N HN 0.658 8.686 8.380 -0.587 0.000 0.499 19 V N 0.736 120.673 119.914 0.040 0.000 2.555 19 V HA -0.032 4.194 4.120 0.176 0.000 0.286 19 V C -1.626 174.413 176.094 -0.092 0.000 1.044 19 V CA 0.163 62.503 62.300 0.066 0.000 1.026 19 V CB 1.358 33.228 31.823 0.079 0.000 0.981 19 V HN 0.145 8.360 8.190 0.042 0.000 0.480 20 N N 5.726 124.358 118.700 -0.113 0.000 2.530 20 N HA -0.073 3.912 4.740 -1.258 0.000 0.277 20 N C -0.109 175.230 175.510 -0.285 0.000 1.168 20 N CA -0.620 52.107 53.050 -0.539 0.000 0.979 20 N CB 0.815 39.158 38.487 -0.240 0.000 1.141 20 N HN 0.030 8.465 8.380 0.092 0.000 0.459 21 L N -1.255 119.787 121.223 -0.301 0.000 2.693 21 L HA 0.219 4.472 4.340 -0.144 0.000 0.235 21 L C -1.197 175.521 176.870 -0.252 0.000 1.127 21 L CA 0.820 55.579 54.840 -0.135 0.000 0.914 21 L CB -1.248 40.783 42.059 -0.047 0.000 1.193 21 L HN 0.323 8.196 8.230 -0.595 0.000 0.502 22 Y N -2.718 117.492 120.300 -0.150 0.000 3.266 22 Y HA -0.013 4.663 4.550 -0.007 -0.130 0.189 22 Y C 0.614 176.550 175.900 0.061 0.000 0.895 22 Y CA 0.305 58.406 58.100 0.002 0.000 1.706 22 Y CB 1.050 39.569 38.460 0.099 0.000 1.449 22 Y HN -0.340 7.950 8.280 0.115 0.059 0.391 23 S N -0.163 115.769 115.700 0.385 0.000 2.572 23 S HA -0.165 4.492 4.470 0.312 0.000 0.267 23 S C 0.341 175.068 174.600 0.210 0.000 1.361 23 S CA 2.128 60.545 58.200 0.361 0.000 1.009 23 S CB 0.498 64.034 63.200 0.560 0.000 0.888 23 S HN -0.092 8.512 8.310 0.490 0.000 0.553 24 c N 1.384 120.082 118.600 0.164 0.000 3.545 24 c HA 0.319 4.833 4.570 -0.094 0.000 0.368 24 c C 0.603 174.808 174.090 0.191 0.000 1.400 24 c CA 0.165 56.502 56.329 0.013 0.000 1.848 24 c CB -0.367 42.088 42.510 -0.093 0.000 2.576 24 c HN 0.462 8.806 8.230 0.189 0.000 0.683 25 c N -1.215 117.558 118.600 0.288 0.000 2.563 25 c HA 0.359 5.320 4.570 0.330 -0.192 0.346 25 c C -0.445 173.893 174.090 0.414 0.000 1.334 25 c CA 0.176 56.704 56.329 0.331 0.000 1.938 25 c CB 1.776 44.444 42.510 0.263 0.000 2.445 25 c HN 0.027 8.429 8.230 0.286 0.000 0.541 26 S N 0.475 116.438 115.700 0.439 0.000 2.422 26 S HA 0.331 5.286 4.470 0.422 -0.232 0.308 26 S C -0.556 174.359 174.600 0.526 0.000 1.097 26 S CA -1.019 57.447 58.200 0.442 0.000 1.099 26 S CB 0.920 64.341 63.200 0.369 0.000 0.976 26 S HN -0.447 8.131 8.310 0.447 0.000 0.471 27 F N 6.254 126.285 119.950 0.134 0.000 2.173 27 F HA 0.117 4.766 4.527 0.203 0.000 0.280 27 F C -2.333 173.631 175.800 0.273 0.000 1.175 27 F CA -2.521 55.538 58.000 0.099 0.000 1.166 27 F CB 0.578 39.438 39.000 -0.235 0.000 1.589 27 F HN -0.401 8.230 8.300 0.551 0.000 0.513 28 Y N -2.948 116.769 120.300 -0.971 0.000 2.331 28 Y HA 0.142 4.385 4.550 -0.512 0.000 0.338 28 Y C -1.713 173.384 175.900 -1.338 0.000 0.976 28 Y CA -1.335 56.252 58.100 -0.854 0.000 1.137 28 Y CB 1.461 39.670 38.460 -0.419 0.000 1.172 28 Y HN -0.386 7.560 8.280 -0.557 0.000 0.478 29 N N 4.140 122.381 118.700 -0.765 0.000 2.485 29 N HA 0.292 4.734 4.740 -0.497 0.000 0.243 29 N C -1.280 174.113 175.510 -0.195 0.000 0.987 29 N CA -0.656 52.138 53.050 -0.426 0.000 0.940 29 N CB 1.757 40.187 38.487 -0.096 0.000 1.122 29 N HN -0.137 7.922 8.380 -0.534 0.000 0.509 30 c N 5.421 123.942 118.600 -0.131 0.000 2.576 30 c HA 0.022 4.544 4.570 -0.081 0.000 0.401 30 c C -1.219 172.907 174.090 0.060 0.000 1.314 30 c CA -0.322 55.978 56.329 -0.049 0.000 1.855 30 c CB -1.606 40.883 42.510 -0.035 0.000 2.537 30 c HN 0.978 9.027 8.230 -0.151 0.091 0.578 31 H N 5.114 124.150 119.070 -0.057 0.000 3.162 31 H HA 0.113 4.654 4.556 -0.024 0.000 0.309 31 H C -1.443 173.872 175.328 -0.023 0.000 1.156 31 H CA -1.429 54.598 56.048 -0.036 0.000 1.586 31 H CB 2.024 31.758 29.762 -0.047 0.000 1.740 31 H HN 0.667 8.950 8.280 0.005 0.000 0.525 32 K N 4.544 124.982 120.400 0.064 0.000 2.020 32 K HA -0.468 3.864 4.320 0.021 0.000 0.142 32 K C -0.630 175.891 176.600 -0.132 0.000 1.458 32 K CA 2.090 58.352 56.287 -0.041 0.000 0.544 32 K CB -0.435 32.033 32.500 -0.054 0.000 0.566 32 K HN 0.348 8.677 8.250 0.132 0.000 0.927 33 c N 2.861 121.362 118.600 -0.164 0.000 2.694 33 c HA 0.014 4.556 4.570 -0.047 0.000 0.455 33 c C -0.928 173.055 174.090 -0.177 0.000 1.293 33 c CA -0.297 55.965 56.329 -0.112 0.000 1.614 33 c CB -2.770 39.695 42.510 -0.075 0.000 2.015 33 c HN 0.326 8.456 8.230 -0.167 0.000 0.608 34 L N 1.407 122.462 121.223 -0.280 0.000 2.543 34 L HA 0.204 4.457 4.340 -0.132 0.007 0.265 34 L C -2.828 173.931 176.870 -0.186 0.000 0.945 34 L CA -0.150 54.521 54.840 -0.281 0.000 0.869 34 L CB 4.577 46.285 42.059 -0.586 0.000 1.294 34 L HN -0.325 7.545 8.230 -0.282 0.191 0.405 35 A N 3.846 126.598 122.820 -0.113 0.000 2.508 35 A HA 0.657 5.122 4.320 -0.165 -0.244 0.336 35 A C -1.161 176.292 177.584 -0.219 0.000 1.360 35 A CA -1.632 50.288 52.037 -0.195 0.000 0.841 35 A CB 0.724 19.528 19.000 -0.326 0.000 1.136 35 A HN 0.199 8.315 8.150 -0.014 0.026 0.489 36 R N 4.457 124.873 120.500 -0.140 0.000 2.316 36 R HA 0.019 4.266 4.340 -0.155 0.000 0.314 36 R C -0.918 175.311 176.300 -0.119 0.000 1.069 36 R CA -0.505 55.524 56.100 -0.119 0.000 0.959 36 R CB 1.041 31.324 30.300 -0.029 0.000 0.987 36 R HN -0.267 7.962 8.270 -0.069 0.000 0.446 37 L N 5.240 126.392 121.223 -0.119 0.000 2.466 37 L HA 0.213 4.747 4.340 -0.017 -0.204 0.257 37 L C 0.315 177.287 176.870 0.169 0.000 1.189 37 L CA 0.373 55.222 54.840 0.015 0.000 0.813 37 L CB 1.285 43.345 42.059 0.001 0.000 1.118 37 L HN 0.307 8.442 8.230 -0.159 0.000 0.471 38 E N -0.971 119.446 120.200 0.362 0.000 2.373 38 E HA 0.211 4.665 4.350 0.173 0.000 0.251 38 E C -1.658 175.106 176.600 0.273 0.000 0.923 38 E CA -1.761 54.781 56.400 0.236 0.000 0.798 38 E CB 1.713 31.471 29.700 0.097 0.000 1.303 38 E HN -0.261 8.529 8.360 0.575 -0.085 0.412 39 N N 4.390 123.234 118.700 0.241 0.000 2.497 39 N HA -0.008 5.155 4.740 0.324 -0.229 0.271 39 N C 0.073 175.701 175.510 0.196 0.000 1.142 39 N CA -0.001 53.204 53.050 0.257 0.000 0.965 39 N CB 0.717 39.336 38.487 0.219 0.000 1.077 39 N HN -0.084 8.407 8.380 0.185 0.000 0.462 40 c N 4.948 123.646 118.600 0.164 0.000 2.639 40 c HA 0.125 4.665 4.570 -0.049 0.000 0.360 40 c C -0.648 173.418 174.090 -0.040 0.000 1.351 40 c CA -1.360 54.959 56.329 -0.017 0.000 2.408 40 c CB -1.464 40.968 42.510 -0.130 0.000 2.517 40 c HN 0.001 8.366 8.230 0.224 0.000 0.696 41 P HA -0.054 4.338 4.420 -0.046 0.000 0.275 41 P C -0.810 176.400 177.300 -0.150 0.000 1.228 41 P CA 0.246 63.287 63.100 -0.098 0.000 0.786 41 P CB 0.662 32.294 31.700 -0.114 0.000 0.927 42 K N 0.963 121.309 120.400 -0.091 0.000 3.150 42 K HA -0.294 4.016 4.320 -0.017 0.000 0.267 42 K C 0.317 176.862 176.600 -0.091 0.000 1.028 42 K CA 0.361 56.592 56.287 -0.094 0.000 0.753 42 K CB -0.780 31.596 32.500 -0.206 0.000 1.288 42 K HN 0.348 8.572 8.250 -0.044 0.000 0.473 43 G N -3.300 105.496 108.800 -0.006 0.000 2.412 43 G HA2 -0.385 3.631 3.960 0.093 0.000 0.297 43 G HA3 -0.385 3.634 3.960 0.098 0.000 0.297 43 G C -1.035 173.872 174.900 0.012 0.000 0.965 43 G CA 0.688 45.822 45.100 0.057 0.000 1.134 43 G HN 0.054 8.352 8.290 0.014 0.000 0.511 44 L N -2.570 118.606 121.223 -0.078 0.000 2.387 44 L HA 0.039 4.281 4.340 -0.163 0.000 0.266 44 L C -1.292 175.625 176.870 0.077 0.000 1.059 44 L CA -1.042 53.714 54.840 -0.140 0.000 0.801 44 L CB 1.917 43.764 42.059 -0.353 0.000 1.223 44 L HN -0.980 7.205 8.230 -0.076 0.000 0.456 45 H N -0.181 118.880 119.070 -0.016 0.000 2.479 45 H HA 0.341 5.160 4.556 0.145 -0.176 0.335 45 H C -1.178 174.177 175.328 0.044 0.000 1.142 45 H CA -2.878 53.220 56.048 0.083 0.000 1.234 45 H CB 3.735 33.563 29.762 0.112 0.000 1.503 45 H HN 0.261 8.523 8.280 0.128 0.095 0.510 46 Y N 4.304 124.489 120.300 -0.192 0.000 2.359 46 Y HA 0.012 4.553 4.550 -0.246 -0.139 0.334 46 Y C -0.238 175.393 175.900 -0.449 0.000 1.058 46 Y CA 1.142 59.070 58.100 -0.286 0.000 1.244 46 Y CB 0.740 39.127 38.460 -0.121 0.000 1.187 46 Y HN 0.426 8.983 8.280 0.461 0.000 0.510 47 N N 6.874 125.452 118.700 -0.204 0.000 2.466 47 N HA -0.047 4.607 4.740 -0.143 0.000 0.263 47 N C 0.557 176.126 175.510 0.097 0.000 1.178 47 N CA -0.436 52.567 53.050 -0.079 0.000 0.983 47 N CB -0.299 38.157 38.487 -0.053 0.000 1.331 47 N HN 0.626 8.662 8.380 -0.338 0.142 0.500 48 A N 5.436 128.337 122.820 0.135 0.000 2.084 48 A HA -0.218 4.272 4.320 0.284 0.000 0.221 48 A C 0.193 177.897 177.584 0.200 0.000 1.161 48 A CA 2.540 54.705 52.037 0.212 0.000 0.653 48 A CB -0.533 18.578 19.000 0.184 0.000 0.802 48 A HN -0.082 8.094 8.150 0.044 0.000 0.457 49 Y N -2.903 117.430 120.300 0.055 0.000 2.561 49 Y HA -0.156 4.422 4.550 0.048 0.000 0.291 49 Y C -0.408 175.516 175.900 0.039 0.000 1.141 49 Y CA 1.135 59.260 58.100 0.043 0.000 1.303 49 Y CB 0.910 39.387 38.460 0.028 0.000 1.015 49 Y HN -0.374 8.019 8.280 0.271 0.050 0.547 50 L N -4.375 116.818 121.223 -0.050 0.000 3.410 50 L HA 0.181 4.372 4.340 -0.248 0.000 0.309 50 L C -0.860 175.997 176.870 -0.022 0.000 1.254 50 L CA -0.510 54.254 54.840 -0.127 0.000 1.048 50 L CB 1.257 43.268 42.059 -0.080 0.000 1.442 50 L HN -0.308 7.777 8.230 0.076 0.190 0.615 51 K N -1.178 119.270 120.400 0.080 0.000 3.020 51 K HA -0.385 4.124 4.320 0.314 0.000 0.266 51 K C -1.439 175.249 176.600 0.148 0.000 1.067 51 K CA 1.467 57.867 56.287 0.189 0.000 0.780 51 K CB -1.275 31.302 32.500 0.128 0.000 1.220 51 K HN 0.241 8.444 8.250 0.104 0.109 0.483 52 V N -9.437 110.446 119.914 -0.052 0.000 3.624 52 V HA 0.404 4.302 4.120 -0.369 0.000 0.297 52 V C -1.364 174.214 176.094 -0.859 0.000 1.319 52 V CA -2.379 59.698 62.300 -0.372 0.000 0.990 52 V CB 3.500 35.194 31.823 -0.215 0.000 1.247 52 V HN -0.818 7.326 8.190 -0.019 0.035 0.476 53 c N -0.485 117.688 118.600 -0.712 0.000 2.771 53 c HA 0.677 4.903 4.570 -0.799 -0.135 0.333 53 c C -1.257 172.616 174.090 -0.361 0.000 1.267 53 c CA -1.009 54.910 56.329 -0.682 0.000 1.721 53 c CB 3.070 45.172 42.510 -0.681 0.000 2.222 53 c HN -0.007 7.924 8.230 -0.499 0.000 0.485 54 D N -1.604 118.627 120.400 -0.282 0.000 2.884 54 D HA 0.075 4.576 4.640 -0.232 0.000 0.255 54 D C -2.091 174.171 176.300 -0.064 0.000 1.142 54 D CA -0.096 53.802 54.000 -0.170 0.000 0.726 54 D CB 2.345 43.107 40.800 -0.062 0.000 1.436 54 D HN 0.538 8.651 8.370 -0.278 0.090 0.441 55 W N 0.202 121.517 121.300 0.025 0.000 2.388 55 W HA -0.113 4.582 4.660 0.058 0.000 0.349 55 W C 0.107 176.691 176.519 0.109 0.000 1.254 55 W CA 0.774 58.153 57.345 0.056 0.000 1.380 55 W CB -0.161 29.319 29.460 0.034 0.000 1.224 55 W HN 0.161 8.318 8.180 -0.038 0.000 0.613 56 P HA 0.009 4.627 4.420 0.330 0.000 0.233 56 P C -0.330 177.105 177.300 0.225 0.000 1.167 56 P CA 1.585 64.859 63.100 0.290 0.000 0.770 56 P CB 0.318 32.140 31.700 0.203 0.000 0.837 57 S N -3.946 111.890 115.700 0.227 0.000 2.524 57 S HA -0.005 4.522 4.470 0.095 0.000 0.216 57 S C 0.777 175.457 174.600 0.133 0.000 0.987 57 S CA 1.376 59.654 58.200 0.129 0.000 0.909 57 S CB -0.400 62.838 63.200 0.064 0.000 0.781 57 S HN 0.324 8.759 8.310 0.317 0.065 0.521 58 K N 0.295 120.807 120.400 0.186 0.000 2.403 58 K HA 0.111 4.493 4.320 0.102 0.000 0.199 58 K C 0.744 177.428 176.600 0.140 0.000 1.199 58 K CA 0.301 56.672 56.287 0.141 0.000 0.924 58 K CB 1.069 33.662 32.500 0.155 0.000 1.137 58 K HN -0.659 7.580 8.250 0.252 0.162 0.510 59 A N -0.975 121.959 122.820 0.189 0.000 2.239 59 A HA -0.081 4.452 4.320 0.045 -0.186 0.209 59 A C -0.204 177.553 177.584 0.290 0.000 1.171 59 A CA 0.461 52.584 52.037 0.143 0.000 0.768 59 A CB 0.170 19.179 19.000 0.016 0.000 0.790 59 A HN -0.367 7.924 8.150 0.235 0.000 0.478 60 G N -2.204 106.760 108.800 0.274 0.000 2.330 60 G HA2 -0.336 3.708 3.960 0.139 0.000 0.239 60 G HA3 -0.336 3.712 3.960 0.147 0.000 0.239 60 G C -0.349 174.725 174.900 0.290 0.000 0.818 60 G CA 0.301 45.524 45.100 0.205 0.000 1.189 60 G HN -0.564 7.775 8.290 0.229 0.088 0.337 61 c N 4.018 122.678 118.600 0.101 0.000 2.289 61 c HA 0.065 4.512 4.570 -0.204 0.000 0.340 61 c C 0.315 174.362 174.090 -0.071 0.000 1.152 61 c CA -0.319 55.885 56.329 -0.209 0.000 1.650 61 c CB -1.794 40.410 42.510 -0.509 0.000 2.203 61 c HN 0.137 8.413 8.230 0.076 0.000 0.511 62 T N 2.491 117.042 114.554 -0.005 0.000 3.174 62 T HA 0.111 4.437 4.350 -0.040 0.000 0.269 62 T C -0.696 173.963 174.700 -0.068 0.000 1.017 62 T CA -0.772 61.310 62.100 -0.029 0.000 0.899 62 T CB 0.547 69.413 68.868 -0.002 0.000 1.077 62 T HN -0.160 8.122 8.240 0.069 0.000 0.552 63 S N 0.926 116.582 115.700 -0.074 0.000 2.549 63 S HA -0.124 4.298 4.470 -0.158 -0.046 0.283 63 S C 0.330 174.837 174.600 -0.156 0.000 1.320 63 S CA 0.525 58.657 58.200 -0.114 0.000 1.058 63 S CB 0.887 64.066 63.200 -0.035 0.000 0.882 63 S HN -0.742 7.452 8.310 -0.072 0.072 0.498 64 V N 1.802 121.544 119.914 -0.287 0.000 2.439 64 V HA -0.392 3.610 4.120 -0.196 0.000 0.253 64 V C 0.341 176.363 176.094 -0.120 0.000 1.074 64 V CA 3.590 65.740 62.300 -0.250 0.000 1.076 64 V CB 0.198 31.741 31.823 -0.466 0.000 0.664 64 V HN 0.494 8.329 8.190 -0.445 0.088 0.461 65 N N -2.822 115.844 118.700 -0.056 0.000 2.558 65 N HA 0.009 4.719 4.740 -0.050 0.000 0.233 65 N C -0.436 175.040 175.510 -0.056 0.000 1.038 65 N CA -0.667 52.369 53.050 -0.024 0.000 0.934 65 N CB -0.574 37.960 38.487 0.079 0.000 1.175 65 N HN -0.399 7.806 8.380 -0.049 0.145 0.512 66 K N 1.977 122.332 120.400 -0.075 0.000 2.137 66 K HA -0.119 4.157 4.320 -0.074 0.000 0.202 66 K C 0.376 176.939 176.600 -0.062 0.000 1.052 66 K CA 1.308 57.557 56.287 -0.064 0.000 0.961 66 K CB 0.326 32.800 32.500 -0.043 0.000 0.741 66 K HN -0.213 7.993 8.250 -0.074 0.000 0.452 67 E N -1.132 118.987 120.200 -0.135 0.000 1.852 67 E HA 0.000 4.363 4.350 0.022 0.000 0.276 67 E C 0.157 176.389 176.600 -0.614 0.000 1.163 67 E CA -0.152 56.045 56.400 -0.338 0.000 1.117 67 E CB -2.542 26.889 29.700 -0.447 0.000 1.124 67 E HN -0.057 8.220 8.360 -0.138 0.000 0.458 68 c N 0.578 119.018 118.600 -0.267 0.000 2.419 68 c HA -0.178 4.211 4.570 -0.302 0.000 0.281 68 c C 1.235 175.095 174.090 -0.383 0.000 1.336 68 c CA 0.626 56.816 56.329 -0.232 0.000 1.770 68 c CB -0.252 42.301 42.510 0.071 0.000 1.929 68 c HN 0.016 8.178 8.230 -0.059 0.033 0.509 69 H N 0.204 119.183 119.070 -0.152 0.000 4.288 69 H HA -0.070 4.450 4.556 -0.061 0.000 0.184 69 H C -1.132 174.054 175.328 -0.236 0.000 1.451 69 H CA -0.236 55.736 56.048 -0.126 0.000 1.364 69 H CB -2.795 26.936 29.762 -0.051 0.000 1.615 69 H HN 0.024 8.168 8.280 -0.172 0.033 0.800 70 L N -1.154 119.681 121.223 -0.645 0.000 2.781 70 L HA 0.179 4.312 4.340 -0.345 0.000 0.245 70 L C -0.942 175.748 176.870 -0.301 0.000 1.118 70 L CA 0.335 54.812 54.840 -0.603 0.000 0.918 70 L CB 1.576 43.038 42.059 -0.994 0.000 1.246 70 L HN 0.111 7.739 8.230 -0.874 0.077 0.526 71 W N -2.408 118.913 121.300 0.035 0.000 3.121 71 W HA 0.325 5.010 4.660 0.041 0.000 0.415 71 W C -2.024 174.528 176.519 0.054 0.000 1.059 71 W CA -1.824 55.547 57.345 0.043 0.000 1.185 71 W CB -0.515 28.968 29.460 0.039 0.000 1.478 71 W HN -0.873 7.017 8.180 -0.484 0.000 0.615 72 K N 1.536 122.193 120.400 0.428 0.000 2.484 72 K HA 0.155 4.635 4.320 0.267 0.000 0.226 72 K C -0.249 176.434 176.600 0.139 0.000 1.031 72 K CA -0.558 55.878 56.287 0.247 0.000 1.026 72 K CB -0.523 32.063 32.500 0.144 0.000 1.412 72 K HN 0.049 8.515 8.250 0.360 0.000 0.492 73 T N 0.000 114.666 114.554 0.186 0.000 3.816 73 T HA 0.000 4.408 4.350 0.096 0.000 0.228 73 T CA 0.000 62.127 62.100 0.045 0.000 1.349 73 T CB 0.000 68.912 68.868 0.073 0.000 0.612 73 T HN 0.000 8.457 8.240 0.362 0.000 0.658