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 1q7i_5_A DATA FIRST_RESID 1 DATA SEQUENCE GKEcDcSSPE NPccDAATcK LRPGAQcGEG LccEQcKFSR AGKIcRIARG DATA SEQUENCE DWNDDRcTGQ SADcPRYH 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 K N -2.130 118.272 120.400 0.003 0.000 2.398 2 K HA 0.626 4.949 4.320 0.005 0.000 0.264 2 K C -1.711 174.890 176.600 0.002 0.000 0.766 2 K CA -0.083 56.206 56.287 0.004 0.000 0.607 2 K CB 1.763 34.266 32.500 0.005 0.000 1.312 2 K HN 0.449 8.700 8.250 0.002 0.000 0.334 3 E N -1.992 118.209 120.200 0.002 0.000 1.803 3 E HA 0.062 4.411 4.350 -0.001 0.000 0.192 3 E C -2.018 174.582 176.600 -0.001 0.000 1.647 3 E CA -0.325 56.075 56.400 0.000 0.000 1.036 3 E CB 1.736 31.437 29.700 0.001 0.000 1.736 3 E HN -0.164 8.197 8.360 0.003 0.000 0.608 4 c N 2.369 120.969 118.600 -0.001 0.000 2.793 4 c HA -0.025 4.626 4.570 -0.003 -0.082 0.388 4 c C 0.458 174.547 174.090 -0.001 0.000 1.254 4 c CA 0.855 57.183 56.329 -0.002 0.000 1.326 4 c CB -2.423 40.086 42.510 -0.002 0.000 2.065 4 c HN 0.300 8.529 8.230 -0.001 0.000 0.597 5 D N 3.098 123.496 120.400 -0.003 0.000 2.158 5 D HA -0.294 4.347 4.640 0.003 0.000 0.197 5 D C -0.414 175.884 176.300 -0.002 0.000 0.995 5 D CA 2.306 56.305 54.000 -0.002 0.000 0.846 5 D CB 0.645 41.439 40.800 -0.009 0.000 0.941 5 D HN 0.246 8.569 8.370 -0.005 0.044 0.456 6 c N -6.119 112.478 118.600 -0.005 0.000 2.822 6 c HA 0.229 4.798 4.570 -0.001 0.000 0.341 6 c C -0.815 173.273 174.090 -0.003 0.000 1.301 6 c CA -2.239 54.087 56.329 -0.004 0.000 1.706 6 c CB 2.616 45.120 42.510 -0.009 0.000 2.178 6 c HN -0.425 7.790 8.230 -0.007 0.011 0.481 7 S N -1.567 114.132 115.700 -0.002 0.000 2.520 7 S HA -0.045 4.424 4.470 -0.001 0.000 0.219 7 S C 0.292 174.891 174.600 -0.002 0.000 1.028 7 S CA 1.059 59.258 58.200 -0.001 0.000 0.921 7 S CB 0.507 63.708 63.200 0.000 0.000 0.844 7 S HN 0.300 8.609 8.310 -0.001 0.000 0.495 8 S N 2.254 117.952 115.700 -0.003 0.000 2.480 8 S HA 0.246 4.714 4.470 -0.002 0.000 0.286 8 S C -0.505 174.092 174.600 -0.005 0.000 1.180 8 S CA -2.420 55.778 58.200 -0.003 0.000 1.075 8 S CB 1.391 64.589 63.200 -0.003 0.000 0.996 8 S HN -0.490 7.819 8.310 -0.003 0.000 0.487 9 P HA 0.125 4.542 4.420 -0.006 0.000 0.236 9 P C -0.873 176.423 177.300 -0.006 0.000 1.177 9 P CA 0.928 64.025 63.100 -0.005 0.000 0.773 9 P CB 0.829 32.527 31.700 -0.004 0.000 0.878 10 E N -3.232 116.964 120.200 -0.006 0.000 2.340 10 E HA 0.065 4.412 4.350 -0.006 0.000 0.194 10 E C -0.097 176.498 176.600 -0.008 0.000 0.996 10 E CA 0.017 56.413 56.400 -0.006 0.000 0.869 10 E CB -0.336 29.361 29.700 -0.004 0.000 0.835 10 E HN -0.200 8.100 8.360 -0.005 0.057 0.493 11 N N 0.732 119.427 118.700 -0.009 0.000 2.440 11 N HA -0.092 4.641 4.740 -0.011 0.000 0.265 11 N C -0.537 174.964 175.510 -0.016 0.000 1.239 11 N CA -0.796 52.246 53.050 -0.012 0.000 0.909 11 N CB 0.459 38.939 38.487 -0.012 0.000 1.066 11 N HN -0.674 7.702 8.380 -0.007 0.000 0.474 12 P HA 0.060 4.469 4.420 -0.018 0.000 0.241 12 P C -0.999 176.283 177.300 -0.030 0.000 1.191 12 P CA 0.741 63.828 63.100 -0.021 0.000 0.771 12 P CB 0.224 31.912 31.700 -0.019 0.000 0.929 13 c N -3.668 114.911 118.600 -0.034 0.000 2.573 13 c HA 0.094 4.629 4.570 -0.059 0.000 0.273 13 c C -0.718 173.344 174.090 -0.046 0.000 1.346 13 c CA -0.779 55.520 56.329 -0.050 0.000 1.702 13 c CB -2.331 40.144 42.510 -0.058 0.000 1.751 13 c HN 0.108 8.255 8.230 -0.029 0.066 0.583 14 c N -2.014 116.567 118.600 -0.033 0.000 2.727 14 c HA 0.391 4.964 4.570 -0.032 -0.022 0.369 14 c C -0.707 173.371 174.090 -0.021 0.000 1.067 14 c CA -2.280 54.033 56.329 -0.027 0.000 1.273 14 c CB 1.317 43.814 42.510 -0.022 0.000 1.778 14 c HN -0.678 7.436 8.230 -0.028 0.099 0.467 15 D N 5.600 125.988 120.400 -0.020 0.000 2.570 15 D HA -0.161 4.470 4.640 -0.016 0.000 0.243 15 D C 0.813 177.106 176.300 -0.012 0.000 1.171 15 D CA 1.585 55.576 54.000 -0.015 0.000 0.879 15 D CB 1.918 42.710 40.800 -0.014 0.000 1.143 15 D HN 0.192 8.506 8.370 -0.023 0.042 0.511 16 A N 6.740 129.554 122.820 -0.011 0.000 2.168 16 A HA -0.165 4.150 4.320 -0.008 0.000 0.215 16 A C 0.110 177.690 177.584 -0.007 0.000 1.152 16 A CA 2.047 54.078 52.037 -0.009 0.000 0.716 16 A CB -0.240 18.755 19.000 -0.008 0.000 0.794 16 A HN 0.584 8.728 8.150 -0.011 0.000 0.465 17 A N -2.229 120.586 122.820 -0.007 0.000 2.218 17 A HA 0.002 4.319 4.320 -0.005 0.000 0.209 17 A C 0.221 177.802 177.584 -0.006 0.000 1.168 17 A CA 1.318 53.351 52.037 -0.006 0.000 0.804 17 A CB 0.486 19.482 19.000 -0.006 0.000 0.834 17 A HN -0.188 8.114 8.150 -0.008 -0.157 0.482 18 T N -7.658 106.892 114.554 -0.007 0.000 3.192 18 T HA 0.100 4.447 4.350 -0.005 0.000 0.295 18 T C -0.246 174.451 174.700 -0.006 0.000 0.947 18 T CA -0.823 61.273 62.100 -0.006 0.000 0.916 18 T CB 1.214 70.079 68.868 -0.007 0.000 1.169 18 T HN -0.664 7.401 8.240 -0.008 0.170 0.540 19 c N 2.670 121.266 118.600 -0.007 0.000 3.112 19 c HA -0.407 4.159 4.570 -0.007 0.000 0.265 19 c C -1.355 172.731 174.090 -0.007 0.000 1.283 19 c CA 1.506 57.831 56.329 -0.006 0.000 2.378 19 c CB -2.805 39.702 42.510 -0.005 0.000 1.500 19 c HN 0.051 8.277 8.230 -0.007 0.000 0.483 20 K N -2.060 118.334 120.400 -0.010 0.000 2.672 20 K HA 0.282 4.777 4.320 -0.009 -0.180 0.295 20 K C -1.568 175.020 176.600 -0.019 0.000 1.042 20 K CA -1.516 54.764 56.287 -0.011 0.000 0.869 20 K CB 4.863 37.357 32.500 -0.009 0.000 1.541 20 K HN -0.572 7.671 8.250 -0.012 0.000 0.396 21 L N -0.382 120.827 121.223 -0.024 0.000 2.499 21 L HA -0.194 4.356 4.340 -0.045 -0.236 0.281 21 L C 0.036 176.884 176.870 -0.037 0.000 1.234 21 L CA 0.338 55.154 54.840 -0.040 0.000 0.839 21 L CB 0.764 42.791 42.059 -0.054 0.000 1.104 21 L HN 0.288 8.507 8.230 -0.019 0.000 0.500 22 R N 1.270 121.744 120.500 -0.044 0.000 2.297 22 R HA 0.257 4.580 4.340 -0.028 0.000 0.308 22 R C -1.325 174.950 176.300 -0.041 0.000 1.029 22 R CA -2.739 53.339 56.100 -0.036 0.000 0.929 22 R CB 0.781 31.060 30.300 -0.035 0.000 1.046 22 R HN -0.379 7.858 8.270 -0.054 0.000 0.461 23 P HA -0.030 4.371 4.420 -0.032 0.000 0.245 23 P C -1.065 176.217 177.300 -0.030 0.000 1.670 23 P CA 0.193 63.276 63.100 -0.028 0.000 1.146 23 P CB -1.549 30.140 31.700 -0.019 0.000 1.954 24 G N 0.505 109.281 108.800 -0.041 0.000 4.990 24 G HA2 -0.081 3.860 3.960 -0.032 0.000 0.221 24 G HA3 -0.081 3.859 3.960 -0.033 0.000 0.221 24 G C -1.859 173.007 174.900 -0.056 0.000 0.986 24 G CA 0.492 45.569 45.100 -0.039 0.000 1.002 24 G HN 0.285 8.506 8.290 -0.052 0.037 0.531 25 A N -0.347 122.425 122.820 -0.081 0.000 2.809 25 A HA 0.259 4.539 4.320 -0.109 -0.025 0.310 25 A C -2.366 175.096 177.584 -0.205 0.000 1.138 25 A CA 0.173 52.134 52.037 -0.127 0.000 0.610 25 A CB 1.455 20.377 19.000 -0.130 0.000 1.432 25 A HN -0.648 7.456 8.150 -0.077 0.000 0.597 26 Q N -1.292 118.283 119.800 -0.376 0.000 2.013 26 Q HA 0.245 4.318 4.340 -0.446 0.000 0.233 26 Q C -2.222 173.028 176.000 -1.251 0.000 0.834 26 Q CA 0.129 55.499 55.803 -0.722 0.000 1.040 26 Q CB 1.684 29.963 28.738 -0.764 0.000 1.248 26 Q HN 0.211 8.151 8.270 -0.361 0.114 0.425 27 c N -5.864 112.358 118.600 -0.630 0.000 3.259 27 c HA 0.189 4.573 4.570 -0.309 0.000 0.451 27 c C -0.483 173.499 174.090 -0.180 0.000 0.923 27 c CA -1.392 54.688 56.329 -0.416 0.000 1.168 27 c CB 2.017 44.275 42.510 -0.421 0.000 1.590 27 c HN -0.768 7.218 8.230 -0.406 0.000 0.644 28 G N 0.293 109.038 108.800 -0.091 0.000 2.887 28 G HA2 -0.040 3.984 3.960 -0.064 0.000 0.211 28 G HA3 -0.040 4.153 3.960 -0.040 -0.257 0.211 28 G C -1.583 173.302 174.900 -0.024 0.000 1.152 28 G CA -0.012 45.056 45.100 -0.053 0.000 0.769 28 G HN 0.594 8.879 8.290 -0.065 -0.034 0.541 29 E N -3.711 116.486 120.200 -0.005 0.000 2.552 29 E HA 0.105 4.460 4.350 0.009 0.000 0.297 29 E C -2.622 174.002 176.600 0.040 0.000 1.038 29 E CA -0.458 55.951 56.400 0.014 0.000 0.856 29 E CB 1.486 31.193 29.700 0.010 0.000 1.222 29 E HN -0.828 7.492 8.360 -0.002 0.039 0.422 30 G N 0.357 109.184 108.800 0.045 0.000 2.348 30 G HA2 0.108 4.243 3.960 0.051 0.000 0.296 30 G HA3 0.108 4.326 3.960 0.089 -0.204 0.296 30 G C -1.838 173.092 174.900 0.051 0.000 1.258 30 G CA -0.102 45.034 45.100 0.061 0.000 0.868 30 G HN -0.222 8.089 8.290 0.034 0.000 0.488 31 L N -0.755 120.501 121.223 0.054 0.000 2.575 31 L HA 0.261 4.625 4.340 0.040 0.000 0.228 31 L C -0.398 176.504 176.870 0.053 0.000 1.075 31 L CA 0.029 54.897 54.840 0.046 0.000 0.867 31 L CB 1.676 43.759 42.059 0.040 0.000 1.097 31 L HN 0.052 8.318 8.230 0.060 0.000 0.485 32 c N 0.422 119.063 118.600 0.069 0.000 2.641 32 c HA 0.165 4.773 4.570 0.063 0.000 0.294 32 c C -1.488 172.674 174.090 0.120 0.000 1.496 32 c CA -0.698 55.677 56.329 0.077 0.000 1.672 32 c CB -1.387 41.161 42.510 0.064 0.000 2.763 32 c HN -0.223 8.053 8.230 0.076 0.000 0.545 33 c N 1.556 120.219 118.600 0.104 0.000 2.383 33 c HA 0.139 4.894 4.570 0.171 -0.082 0.330 33 c C -0.631 173.488 174.090 0.049 0.000 1.168 33 c CA -1.898 54.497 56.329 0.111 0.000 1.374 33 c CB 0.252 42.820 42.510 0.097 0.000 2.014 33 c HN -0.199 8.023 8.230 0.075 0.052 0.439 34 E N 5.619 125.845 120.200 0.044 0.000 2.683 34 E HA -0.111 4.252 4.350 0.022 0.000 0.266 34 E C 0.196 176.793 176.600 -0.005 0.000 1.434 34 E CA -0.056 56.355 56.400 0.019 0.000 1.137 34 E CB 1.292 31.004 29.700 0.021 0.000 0.992 34 E HN 0.242 8.719 8.360 0.068 -0.076 0.607 35 Q N -1.294 118.501 119.800 -0.009 0.000 2.364 35 Q HA -0.314 4.014 4.340 -0.019 0.000 0.263 35 Q C -1.085 174.890 176.000 -0.042 0.000 1.276 35 Q CA 1.054 56.844 55.803 -0.020 0.000 0.923 35 Q CB -1.971 26.758 28.738 -0.015 0.000 1.477 35 Q HN 0.255 8.523 8.270 -0.002 0.000 0.484 36 c N -1.517 117.046 118.600 -0.062 0.000 4.300 36 c HA -0.307 4.447 4.570 -0.130 -0.262 0.304 36 c C -0.445 173.563 174.090 -0.138 0.000 1.367 36 c CA -0.042 56.224 56.329 -0.105 0.000 2.032 36 c CB -3.177 39.284 42.510 -0.082 0.000 1.285 36 c HN 0.357 8.553 8.230 -0.051 0.004 0.737 37 K N -1.473 118.845 120.400 -0.136 0.000 2.651 37 K HA 0.129 4.333 4.320 -0.192 0.000 0.259 37 K C -1.926 174.651 176.600 -0.039 0.000 1.017 37 K CA -0.714 55.501 56.287 -0.120 0.000 0.897 37 K CB 3.281 35.758 32.500 -0.039 0.000 1.262 37 K HN -0.755 7.432 8.250 -0.104 0.000 0.460 38 F N 2.891 122.844 119.950 0.004 0.000 2.548 38 F HA -0.250 4.280 4.527 0.005 0.000 0.403 38 F C 1.014 176.818 175.800 0.006 0.000 1.004 38 F CA 0.602 58.605 58.000 0.005 0.000 1.177 38 F CB -0.389 38.614 39.000 0.005 0.000 0.974 38 F HN 0.445 8.535 8.300 -0.351 0.000 0.541 39 S N 5.573 121.407 115.700 0.223 0.000 2.700 39 S HA -0.179 4.348 4.470 0.095 0.000 0.250 39 S C 0.318 174.978 174.600 0.100 0.000 1.355 39 S CA 0.910 59.181 58.200 0.120 0.000 0.970 39 S CB 0.495 63.748 63.200 0.089 0.000 0.975 39 S HN 0.035 8.496 8.310 0.252 0.000 0.563 40 R N 0.156 120.693 120.500 0.062 0.000 2.368 40 R HA -0.046 4.322 4.340 0.047 0.000 0.302 40 R C -0.238 176.078 176.300 0.025 0.000 1.002 40 R CA -1.190 54.935 56.100 0.042 0.000 0.929 40 R CB 1.153 31.473 30.300 0.033 0.000 1.073 40 R HN 0.129 8.432 8.270 0.055 0.000 0.464 41 A N 2.069 124.894 122.820 0.008 0.000 2.250 41 A HA -0.043 4.446 4.320 -0.014 -0.178 0.284 41 A C 0.288 177.877 177.584 0.007 0.000 1.269 41 A CA 0.489 52.523 52.037 -0.006 0.000 0.834 41 A CB 0.549 19.537 19.000 -0.020 0.000 1.146 41 A HN 0.148 8.302 8.150 0.008 0.000 0.509 42 G N -2.769 106.035 108.800 0.007 0.000 2.309 42 G HA2 -0.386 3.585 3.960 0.018 0.000 0.286 42 G HA3 -0.386 3.582 3.960 0.013 0.000 0.286 42 G C -1.138 173.774 174.900 0.020 0.000 1.002 42 G CA 0.763 45.871 45.100 0.015 0.000 0.786 42 G HN 0.106 8.397 8.290 0.002 0.000 0.511 43 K N -0.937 119.476 120.400 0.022 0.000 2.166 43 K HA 0.198 4.533 4.320 0.026 0.000 0.245 43 K C -0.827 175.794 176.600 0.034 0.000 0.967 43 K CA -2.052 54.251 56.287 0.028 0.000 0.863 43 K CB 2.353 34.871 32.500 0.030 0.000 1.107 43 K HN -0.969 7.247 8.250 0.018 0.045 0.436 44 I N 2.512 123.104 120.570 0.037 0.000 2.406 44 I HA -0.090 4.111 4.170 0.051 0.000 0.293 44 I C -0.750 175.395 176.117 0.048 0.000 1.101 44 I CA -0.321 61.006 61.300 0.046 0.000 1.334 44 I CB -1.623 36.404 38.000 0.044 0.000 1.421 44 I HN 0.245 8.475 8.210 0.033 0.000 0.513 45 c N 6.864 125.495 118.600 0.052 0.000 2.697 45 c HA 0.025 4.623 4.570 0.045 0.000 0.267 45 c C -0.792 173.331 174.090 0.055 0.000 1.278 45 c CA -0.963 55.395 56.329 0.048 0.000 1.708 45 c CB -0.399 42.135 42.510 0.039 0.000 1.860 45 c HN 0.275 8.538 8.230 0.056 0.000 0.589 46 R N -3.926 116.615 120.500 0.069 0.000 3.000 46 R HA 0.110 4.490 4.340 0.067 0.000 0.280 46 R C -2.572 173.787 176.300 0.098 0.000 0.950 46 R CA -0.301 55.846 56.100 0.078 0.000 0.822 46 R CB 2.334 32.683 30.300 0.081 0.000 1.445 46 R HN -0.792 7.456 8.270 0.072 0.066 0.492 47 I N -1.805 118.831 120.570 0.110 0.000 3.145 47 I HA 0.358 4.755 4.170 0.140 -0.143 0.313 47 I C -1.830 174.390 176.117 0.173 0.000 1.122 47 I CA -2.122 59.261 61.300 0.139 0.000 0.987 47 I CB 3.650 41.725 38.000 0.125 0.000 1.236 47 I HN 0.121 8.392 8.210 0.101 0.000 0.453 48 A N 1.423 124.386 122.820 0.238 0.000 2.435 48 A HA 0.462 4.878 4.320 0.161 0.000 0.296 48 A C -1.413 176.350 177.584 0.299 0.000 1.147 48 A CA -0.809 51.342 52.037 0.189 0.000 0.775 48 A CB 2.676 21.715 19.000 0.066 0.000 1.340 48 A HN -0.029 8.372 8.150 0.285 -0.080 0.427 49 R N -2.340 118.133 120.500 -0.046 0.000 2.539 49 R HA 0.204 5.059 4.340 0.860 0.000 0.342 49 R C -0.506 175.096 176.300 -1.164 0.000 0.941 49 R CA 0.451 56.613 56.100 0.103 0.000 1.146 49 R CB 1.550 32.019 30.300 0.283 0.000 1.541 49 R HN 0.352 8.546 8.270 -0.126 0.000 0.525 50 G N -0.961 106.204 108.800 -2.724 0.000 2.652 50 G HA2 0.113 2.665 3.960 -2.348 0.000 0.187 50 G HA3 0.113 2.158 3.960 -3.193 0.000 0.187 50 G C -0.814 172.804 174.900 -2.137 0.000 1.219 50 G CA 0.700 44.110 45.100 -2.816 0.000 0.667 50 G HN -0.298 6.667 8.290 -2.210 0.000 0.781 51 D N 0.205 119.830 120.400 -1.292 0.000 2.084 51 D HA -0.114 4.298 4.640 -0.381 0.000 0.196 51 D C -0.223 175.878 176.300 -0.332 0.000 0.985 51 D CA 1.342 55.006 54.000 -0.559 0.000 0.826 51 D CB 0.492 41.100 40.800 -0.321 0.000 0.978 51 D HN -0.061 7.573 8.370 -1.227 0.000 0.456 52 W N -5.190 115.997 121.300 -0.188 0.000 3.716 52 W HA -0.274 4.318 4.660 -0.113 0.000 0.439 52 W C -1.511 174.894 176.519 -0.190 0.000 1.752 52 W CA 0.656 57.910 57.345 -0.152 0.000 0.635 52 W CB -2.401 26.983 29.460 -0.127 0.000 2.903 52 W HN 0.117 7.894 8.180 -0.672 0.000 0.765 53 N N 1.600 120.244 118.700 -0.093 0.000 2.751 53 N HA 0.072 4.751 4.740 -0.101 0.000 0.234 53 N C -1.572 173.873 175.510 -0.108 0.000 1.403 53 N CA -0.724 52.184 53.050 -0.237 0.000 0.747 53 N CB 1.725 39.807 38.487 -0.676 0.000 1.326 53 N HN -0.242 8.088 8.380 -0.084 0.000 0.532 54 D N 0.280 120.713 120.400 0.055 0.000 2.449 54 D HA -0.175 4.565 4.640 0.168 0.000 0.236 54 D C 0.014 176.423 176.300 0.182 0.000 1.149 54 D CA 0.608 54.688 54.000 0.134 0.000 0.878 54 D CB 0.382 41.246 40.800 0.107 0.000 1.198 54 D HN -0.245 8.164 8.370 0.064 0.000 0.446 55 D N 0.549 121.077 120.400 0.214 0.000 2.455 55 D HA -0.094 4.694 4.640 0.247 0.000 0.234 55 D C -0.200 176.160 176.300 0.100 0.000 1.224 55 D CA -0.047 54.062 54.000 0.182 0.000 0.999 55 D CB -1.227 39.642 40.800 0.116 0.000 1.072 55 D HN 0.221 8.710 8.370 0.198 0.000 0.514 56 R N 2.272 122.825 120.500 0.089 0.000 2.540 56 R HA 0.026 4.623 4.340 0.051 -0.227 0.317 56 R C 0.116 176.434 176.300 0.030 0.000 1.233 56 R CA -0.115 56.017 56.100 0.053 0.000 1.003 56 R CB -1.956 28.370 30.300 0.045 0.000 1.034 56 R HN -0.409 7.927 8.270 0.110 0.000 0.483 57 c N 1.831 120.446 118.600 0.024 0.000 2.262 57 c HA -0.241 4.323 4.570 -0.010 0.000 0.387 57 c C 0.996 175.070 174.090 -0.026 0.000 1.466 57 c CA -0.210 56.118 56.329 -0.001 0.000 1.530 57 c CB -1.312 41.206 42.510 0.013 0.000 2.563 57 c HN 0.037 8.387 8.230 0.036 -0.099 0.572 58 T N 0.561 115.071 114.554 -0.073 0.000 2.770 58 T HA 0.014 4.329 4.350 -0.059 0.000 0.281 58 T C 1.729 176.356 174.700 -0.121 0.000 0.981 58 T CA 0.172 62.213 62.100 -0.097 0.000 0.955 58 T CB 1.516 70.300 68.868 -0.140 0.000 1.060 58 T HN 0.012 8.198 8.240 -0.091 0.000 0.531 59 G N -3.408 105.324 108.800 -0.113 0.000 2.813 59 G HA2 0.024 4.034 3.960 -0.036 0.000 0.209 59 G HA3 0.024 3.956 3.960 -0.045 0.000 0.209 59 G C -0.236 174.560 174.900 -0.174 0.000 1.150 59 G CA 0.839 45.890 45.100 -0.081 0.000 0.785 59 G HN 0.273 8.503 8.290 -0.099 0.000 0.535 60 Q N -2.268 117.288 119.800 -0.406 0.000 2.118 60 Q HA 0.192 4.091 4.340 -0.736 0.000 0.219 60 Q C -0.616 174.266 176.000 -1.863 0.000 0.794 60 Q CA -1.027 54.258 55.803 -0.863 0.000 1.035 60 Q CB 1.918 30.429 28.738 -0.380 0.000 1.177 60 Q HN -0.482 7.518 8.270 -0.344 0.064 0.478 61 S N -1.423 113.566 115.700 -1.185 0.000 2.681 61 S HA 0.178 4.177 4.470 -0.786 0.000 0.299 61 S C -1.884 172.543 174.600 -0.288 0.000 1.113 61 S CA -2.459 55.284 58.200 -0.762 0.000 1.013 61 S CB 1.790 64.816 63.200 -0.290 0.000 1.076 61 S HN -0.542 7.247 8.310 -0.695 0.104 0.534 62 A N 0.890 123.827 122.820 0.196 0.000 2.048 62 A HA 0.412 5.145 4.320 0.382 -0.183 0.197 62 A C -1.017 176.663 177.584 0.159 0.000 1.486 62 A CA -0.180 52.077 52.037 0.366 0.000 1.029 62 A CB 1.664 20.952 19.000 0.480 0.000 1.101 62 A HN 0.392 8.623 8.150 0.135 0.000 0.470 63 D N -2.719 117.747 120.400 0.108 0.000 2.539 63 D HA 0.172 4.843 4.640 0.061 0.005 0.280 63 D C -2.010 174.309 176.300 0.031 0.000 1.208 63 D CA -0.323 53.712 54.000 0.059 0.000 1.088 63 D CB 2.198 43.025 40.800 0.045 0.000 1.149 63 D HN -0.351 8.088 8.370 0.115 0.000 0.596 64 c N -2.980 115.632 118.600 0.019 0.000 2.551 64 c HA 0.307 4.878 4.570 0.002 0.000 0.332 64 c C -2.124 171.961 174.090 -0.008 0.000 1.139 64 c CA -2.559 53.776 56.329 0.009 0.000 1.328 64 c CB 1.797 44.323 42.510 0.027 0.000 1.903 64 c HN 0.078 8.320 8.230 0.020 0.000 0.459 65 P HA 0.142 4.526 4.420 -0.060 0.000 0.284 65 P C -1.535 175.724 177.300 -0.069 0.000 1.253 65 P CA -0.576 62.481 63.100 -0.071 0.000 0.800 65 P CB 0.866 32.492 31.700 -0.125 0.000 0.961 66 R N 0.759 121.220 120.500 -0.065 0.000 2.738 66 R HA -0.152 4.204 4.340 0.028 0.000 0.275 66 R C -1.649 174.624 176.300 -0.045 0.000 1.121 66 R CA 0.315 56.402 56.100 -0.021 0.000 1.207 66 R CB 0.537 30.822 30.300 -0.025 0.000 1.141 66 R HN -0.050 8.179 8.270 -0.068 0.000 0.571 67 Y N -0.261 120.036 120.300 -0.005 0.000 3.087 67 Y HA 0.065 4.612 4.550 -0.005 0.000 0.227 67 Y C -0.635 175.270 175.900 0.008 0.000 1.015 67 Y CA 0.774 58.875 58.100 0.002 0.000 1.399 67 Y CB 1.349 39.818 38.460 0.016 0.000 1.483 67 Y HN 0.019 8.392 8.280 0.154 0.000 0.420 68 H N 0.000 119.133 119.070 0.104 0.000 0.000 68 H HA 0.000 4.521 4.556 -0.059 0.000 0.000 68 H CA 0.000 56.012 56.048 -0.060 0.000 0.000 68 H CB 0.000 29.620 29.762 -0.237 0.000 0.000 68 H HN 0.000 8.440 8.280 0.267 0.000 0.000