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 1l2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVMWEYKWEN TGDAELYGPF TSAQMQTWVS EGYFPDGVYC RKLDPPGGQF DATA SEQUENCE YNSKRIDFDL YT 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 D HA 0.000 4.699 4.640 0.099 0.000 0.175 1 D C 0.000 176.346 176.300 0.077 0.000 2.045 1 D CA 0.000 54.047 54.000 0.079 0.000 0.868 1 D CB 0.000 40.846 40.800 0.076 0.000 0.688 2 V N 0.288 120.277 119.914 0.125 0.000 2.610 2 V HA 0.033 4.140 4.120 -0.022 0.000 0.288 2 V C -1.068 175.140 176.094 0.191 0.000 1.055 2 V CA 0.103 62.454 62.300 0.085 0.000 0.902 2 V CB 1.660 33.548 31.823 0.108 0.000 1.030 2 V HN 0.080 8.371 8.190 0.168 0.000 0.448 3 M N 4.937 124.567 119.600 0.049 0.000 2.202 3 M HA 0.107 4.986 4.480 0.340 -0.195 0.316 3 M C -0.825 175.490 176.300 0.026 0.000 1.138 3 M CA 1.014 56.407 55.300 0.156 0.000 1.151 3 M CB 1.942 34.582 32.600 0.067 0.000 1.422 3 M HN 0.382 8.647 8.290 -0.041 0.000 0.471 4 W N -1.094 120.311 121.300 0.175 0.000 2.884 4 W HA 0.268 5.060 4.660 0.066 -0.093 0.336 4 W C -1.301 175.366 176.519 0.247 0.000 1.038 4 W CA -0.243 57.214 57.345 0.186 0.000 1.247 4 W CB 1.705 31.368 29.460 0.339 0.000 1.351 4 W HN 0.072 8.568 8.180 0.527 0.000 0.446 5 E N 2.282 122.646 120.200 0.275 0.000 2.410 5 E HA -0.077 4.537 4.350 0.251 -0.113 0.255 5 E C -1.143 175.715 176.600 0.430 0.000 1.194 5 E CA 0.971 57.527 56.400 0.261 0.000 0.955 5 E CB 2.210 31.992 29.700 0.136 0.000 0.988 5 E HN 0.822 9.151 8.360 0.084 0.081 0.461 6 Y N -4.056 116.406 120.300 0.270 0.000 2.442 6 Y HA 0.608 5.473 4.550 0.281 -0.146 0.330 6 Y C -2.550 173.367 175.900 0.027 0.000 1.100 6 Y CA -2.098 56.096 58.100 0.157 0.000 1.034 6 Y CB 3.195 41.624 38.460 -0.051 0.000 1.285 6 Y HN 0.977 9.160 8.280 0.071 0.140 0.440 7 K N 4.739 125.218 120.400 0.131 0.000 2.376 7 K HA 0.524 4.794 4.320 -0.261 -0.107 0.257 7 K C 0.167 176.776 176.600 0.016 0.000 0.939 7 K CA -2.644 53.604 56.287 -0.065 0.000 0.809 7 K CB 3.155 35.586 32.500 -0.116 0.000 1.121 7 K HN -0.193 8.227 8.250 0.367 0.050 0.425 8 W N 4.885 126.244 121.300 0.099 0.000 2.335 8 W HA -0.289 4.425 4.660 0.090 0.000 0.311 8 W C 0.783 177.290 176.519 -0.021 0.000 1.213 8 W CA 2.819 60.207 57.345 0.071 0.000 1.274 8 W CB 0.480 29.989 29.460 0.080 0.000 1.148 8 W HN 0.874 9.070 8.180 0.027 0.000 0.498 9 E N -5.238 115.032 120.200 0.116 0.000 2.446 9 E HA 0.068 4.398 4.350 -0.034 0.000 0.251 9 E C -1.140 175.209 176.600 -0.418 0.000 1.087 9 E CA -0.572 55.777 56.400 -0.085 0.000 0.937 9 E CB 2.140 31.798 29.700 -0.070 0.000 1.254 9 E HN -0.136 8.298 8.360 0.124 0.000 0.479 10 N N -1.739 116.647 118.700 -0.522 0.000 2.480 10 N HA 0.122 3.860 4.740 -1.669 0.000 0.281 10 N C -1.404 173.812 175.510 -0.490 0.000 1.381 10 N CA -0.200 52.281 53.050 -0.948 0.000 0.903 10 N CB 0.556 38.545 38.487 -0.830 0.000 1.274 10 N HN -0.059 8.131 8.380 -0.316 0.000 0.505 11 T N -2.013 112.330 114.554 -0.352 0.000 2.948 11 T HA 0.258 4.497 4.350 -0.186 0.000 0.285 11 T C 0.085 174.653 174.700 -0.220 0.000 1.019 11 T CA -1.629 60.339 62.100 -0.220 0.000 1.013 11 T CB 2.603 71.379 68.868 -0.153 0.000 1.117 11 T HN -0.621 7.339 8.240 -0.355 0.066 0.533 12 G N -0.793 107.914 108.800 -0.156 0.000 2.920 12 G HA2 -0.063 3.791 3.960 -0.177 0.000 0.208 12 G HA3 -0.063 3.831 3.960 -0.110 0.000 0.208 12 G C -0.338 174.481 174.900 -0.134 0.000 1.159 12 G CA 0.637 45.651 45.100 -0.144 0.000 0.784 12 G HN 0.351 8.565 8.290 -0.126 0.000 0.535 13 D N 0.255 120.579 120.400 -0.128 0.000 2.455 13 D HA 0.098 4.675 4.640 -0.105 0.000 0.228 13 D C 0.142 176.368 176.300 -0.124 0.000 1.070 13 D CA -0.015 53.919 54.000 -0.109 0.000 0.881 13 D CB 0.997 41.748 40.800 -0.080 0.000 1.087 13 D HN -0.631 7.592 8.370 -0.131 0.069 0.498 14 A N 0.762 123.498 122.820 -0.140 0.000 2.609 14 A HA -0.234 4.037 4.320 -0.081 0.000 0.235 14 A C -1.104 176.377 177.584 -0.172 0.000 1.092 14 A CA 0.706 52.666 52.037 -0.128 0.000 0.780 14 A CB 0.355 19.267 19.000 -0.147 0.000 1.031 14 A HN -0.290 7.770 8.150 -0.151 0.000 0.515 15 E N -0.998 119.114 120.200 -0.148 0.000 2.384 15 E HA -0.192 3.941 4.350 -0.361 0.000 0.266 15 E C -1.178 175.088 176.600 -0.557 0.000 1.012 15 E CA -0.216 55.977 56.400 -0.344 0.000 0.901 15 E CB 0.296 29.898 29.700 -0.162 0.000 0.967 15 E HN 0.030 8.365 8.360 -0.042 0.000 0.435 16 L N 4.027 124.800 121.223 -0.750 0.000 2.277 16 L HA 0.203 4.276 4.340 -0.444 0.000 0.284 16 L C -1.254 175.148 176.870 -0.779 0.000 1.028 16 L CA -0.563 53.927 54.840 -0.584 0.000 0.835 16 L CB -0.575 41.293 42.059 -0.318 0.000 1.215 16 L HN 0.126 7.904 8.230 -0.754 0.000 0.425 17 Y N 4.431 124.484 120.300 -0.411 0.000 3.048 17 Y HA 0.201 4.572 4.550 -0.299 0.000 0.305 17 Y C -0.115 175.549 175.900 -0.392 0.000 1.538 17 Y CA -1.117 56.693 58.100 -0.483 0.000 1.082 17 Y CB 2.394 40.432 38.460 -0.704 0.000 1.388 17 Y HN 0.095 8.027 8.280 -0.580 0.000 0.557 18 G N -3.285 105.574 108.800 0.099 0.000 2.142 18 G HA2 -0.219 4.514 3.960 1.288 0.000 0.225 18 G HA3 -0.219 4.113 3.960 0.557 -0.038 0.225 18 G C -2.208 172.731 174.900 0.065 0.000 1.015 18 G CA 0.053 45.461 45.100 0.514 0.000 0.716 18 G HN 0.308 8.741 8.290 0.238 0.000 0.508 19 P HA 0.057 4.390 4.420 -0.145 0.000 0.253 19 P C -1.147 175.942 177.300 -0.351 0.000 1.508 19 P CA -0.701 62.178 63.100 -0.369 0.000 0.883 19 P CB -0.356 31.125 31.700 -0.365 0.000 1.519 20 F N -1.602 118.507 119.950 0.264 0.000 2.411 20 F HA 0.272 4.915 4.527 0.193 0.000 0.324 20 F C -0.077 175.855 175.800 0.220 0.000 1.086 20 F CA -2.989 55.162 58.000 0.252 0.000 1.028 20 F CB 1.144 40.369 39.000 0.375 0.000 1.284 20 F HN -0.670 7.513 8.300 0.024 0.131 0.501 21 T N -3.420 111.343 114.554 0.347 0.000 2.900 21 T HA -0.091 4.407 4.350 0.246 0.000 0.307 21 T C 1.717 176.583 174.700 0.277 0.000 1.065 21 T CA -0.381 61.870 62.100 0.252 0.000 1.105 21 T CB 1.014 69.974 68.868 0.153 0.000 0.979 21 T HN 0.058 8.500 8.240 0.337 0.000 0.544 22 S N 3.869 119.774 115.700 0.343 0.000 2.407 22 S HA -0.547 4.163 4.470 0.400 0.000 0.235 22 S C 1.956 176.586 174.600 0.049 0.000 1.036 22 S CA 3.795 62.186 58.200 0.318 0.000 1.013 22 S CB -0.344 63.105 63.200 0.415 0.000 0.820 22 S HN 0.326 8.757 8.310 0.358 0.094 0.476 23 A N -0.058 122.785 122.820 0.038 0.000 1.858 23 A HA -0.147 4.122 4.320 -0.085 0.000 0.216 23 A C 2.090 179.558 177.584 -0.195 0.000 1.190 23 A CA 3.053 55.048 52.037 -0.071 0.000 0.617 23 A CB -0.964 18.011 19.000 -0.041 0.000 0.827 23 A HN 0.164 8.339 8.150 0.099 0.034 0.443 24 Q N -0.422 119.269 119.800 -0.182 0.000 2.119 24 Q HA -0.243 3.718 4.340 -0.632 0.000 0.201 24 Q C 2.257 177.957 176.000 -0.499 0.000 0.972 24 Q CA 2.765 58.289 55.803 -0.464 0.000 0.847 24 Q CB -0.331 28.196 28.738 -0.351 0.000 0.903 24 Q HN -0.349 7.809 8.270 -0.048 0.083 0.433 25 M N -0.505 119.026 119.600 -0.114 0.000 2.132 25 M HA -0.258 4.391 4.480 0.281 0.000 0.263 25 M C 2.385 178.458 176.300 -0.378 0.000 1.065 25 M CA 2.325 57.611 55.300 -0.023 0.000 1.122 25 M CB -0.985 31.672 32.600 0.096 0.000 1.365 25 M HN 0.026 8.229 8.290 0.002 0.088 0.411 26 Q N -0.791 118.673 119.800 -0.559 0.000 2.135 26 Q HA -0.289 3.548 4.340 -0.838 0.000 0.204 26 Q C 3.005 178.769 176.000 -0.394 0.000 0.981 26 Q CA 3.575 59.026 55.803 -0.587 0.000 0.856 26 Q CB -0.378 28.112 28.738 -0.413 0.000 0.902 26 Q HN 0.394 8.288 8.270 -0.446 0.109 0.425 27 T N 2.809 117.118 114.554 -0.408 0.000 2.643 27 T HA -0.377 3.791 4.350 -0.305 0.000 0.264 27 T C 1.801 176.287 174.700 -0.358 0.000 1.045 27 T CA 4.875 66.728 62.100 -0.412 0.000 1.155 27 T CB -0.274 68.243 68.868 -0.585 0.000 0.863 27 T HN -0.438 7.528 8.240 -0.438 0.011 0.420 28 W N 0.059 121.127 121.300 -0.386 0.000 2.355 28 W HA -0.232 4.195 4.660 -0.389 0.000 0.309 28 W C 2.309 178.308 176.519 -0.866 0.000 1.206 28 W CA 3.034 60.030 57.345 -0.581 0.000 1.284 28 W CB -0.443 28.606 29.460 -0.685 0.000 1.145 28 W HN -0.477 7.369 8.180 -0.557 0.000 0.502 29 V N -2.693 116.927 119.914 -0.489 0.000 2.515 29 V HA -0.462 3.284 4.120 -0.623 0.000 0.250 29 V C 1.870 177.829 176.094 -0.224 0.000 1.058 29 V CA 3.452 65.525 62.300 -0.379 0.000 1.064 29 V CB -0.492 31.250 31.823 -0.136 0.000 0.675 29 V HN 0.351 8.250 8.190 -0.304 0.108 0.461 30 S N -1.555 114.015 115.700 -0.216 0.000 2.421 30 S HA -0.139 4.278 4.470 -0.089 0.000 0.224 30 S C 1.272 175.806 174.600 -0.111 0.000 1.035 30 S CA 2.425 60.544 58.200 -0.135 0.000 0.953 30 S CB 0.318 63.434 63.200 -0.140 0.000 0.810 30 S HN -0.027 7.909 8.310 -0.268 0.214 0.497 31 E N -0.573 119.553 120.200 -0.123 0.000 2.160 31 E HA -0.198 4.113 4.350 -0.065 0.000 0.195 31 E C 1.070 177.636 176.600 -0.056 0.000 0.991 31 E CA 1.581 57.943 56.400 -0.063 0.000 0.810 31 E CB 0.360 30.070 29.700 0.015 0.000 0.742 31 E HN 0.339 8.469 8.360 -0.167 0.131 0.466 32 G N -4.902 103.850 108.800 -0.080 0.000 2.192 32 G HA2 -0.322 3.621 3.960 -0.029 0.000 0.193 32 G HA3 -0.322 3.606 3.960 -0.054 0.000 0.193 32 G C 0.505 175.378 174.900 -0.044 0.000 0.999 32 G CA -0.286 44.781 45.100 -0.055 0.000 0.659 32 G HN -0.504 7.678 8.290 -0.133 0.028 0.503 33 Y N 0.689 120.871 120.300 -0.198 0.000 2.256 33 Y HA -0.325 4.247 4.550 0.037 0.000 0.288 33 Y C -0.079 175.973 175.900 0.254 0.000 1.155 33 Y CA 3.215 61.260 58.100 -0.091 0.000 1.203 33 Y CB 0.656 38.939 38.460 -0.296 0.000 0.980 33 Y HN -0.723 7.534 8.280 -0.039 0.000 0.530 34 F N -3.576 116.556 119.950 0.303 0.000 2.318 34 F HA 0.398 5.199 4.527 0.457 0.000 0.356 34 F C -2.147 173.774 175.800 0.202 0.000 1.109 34 F CA -4.996 53.182 58.000 0.296 0.000 1.234 34 F CB -1.411 37.696 39.000 0.178 0.000 1.545 34 F HN -0.736 7.394 8.300 -0.252 0.020 0.534 35 P HA -0.129 4.379 4.420 0.146 0.000 0.226 35 P C -0.206 177.210 177.300 0.194 0.000 1.153 35 P CA 1.559 64.772 63.100 0.189 0.000 0.777 35 P CB 0.334 32.109 31.700 0.126 0.000 0.794 36 D N -2.296 118.257 120.400 0.256 0.000 2.474 36 D HA -0.019 4.725 4.640 0.173 0.000 0.213 36 D C -0.362 176.089 176.300 0.252 0.000 1.120 36 D CA -0.998 53.134 54.000 0.220 0.000 0.836 36 D CB 1.172 42.092 40.800 0.199 0.000 1.019 36 D HN -0.105 8.415 8.370 0.336 0.052 0.507 37 G N -0.839 108.156 108.800 0.324 0.000 2.690 37 G HA2 -0.168 4.008 3.960 0.361 0.000 0.686 37 G HA3 -0.168 4.052 3.960 0.261 -0.104 0.686 37 G C -1.736 173.307 174.900 0.238 0.000 1.277 37 G CA -0.520 44.761 45.100 0.302 0.000 0.799 37 G HN -0.733 7.669 8.290 0.398 0.126 0.613 38 V N -5.347 114.654 119.914 0.146 0.000 3.102 38 V HA 0.382 4.593 4.120 0.151 0.000 0.312 38 V C -1.467 174.808 176.094 0.301 0.000 1.135 38 V CA -3.241 59.099 62.300 0.068 0.000 1.022 38 V CB 2.870 34.417 31.823 -0.461 0.000 1.056 38 V HN -0.445 7.857 8.190 0.200 0.008 0.436 39 Y N 1.706 122.106 120.300 0.167 0.000 2.576 39 Y HA -0.071 4.673 4.550 0.322 0.000 0.348 39 Y C -0.276 175.945 175.900 0.535 0.000 1.212 39 Y CA -0.108 58.194 58.100 0.337 0.000 1.683 39 Y CB -2.051 36.535 38.460 0.211 0.000 1.484 39 Y HN 0.433 8.837 8.280 0.387 0.108 0.477 40 C N 5.412 124.967 119.300 0.425 0.000 2.536 40 C HA 0.568 5.578 4.460 0.463 -0.272 0.396 40 C C -1.181 173.940 174.990 0.218 0.000 1.279 40 C CA 0.241 59.502 59.018 0.405 0.000 2.148 40 C CB 1.638 29.629 27.740 0.418 0.000 2.584 40 C HN 0.525 8.875 8.230 0.335 0.081 0.579 41 R N 3.107 123.650 120.500 0.072 0.000 2.736 41 R HA 0.169 4.583 4.340 0.124 0.000 0.250 41 R C -2.479 173.615 176.300 -0.343 0.000 1.098 41 R CA -0.342 55.581 56.100 -0.296 0.000 0.978 41 R CB 3.381 32.731 30.300 -1.584 0.000 1.263 41 R HN 0.587 9.010 8.270 0.254 0.000 0.460 42 K N 5.475 125.487 120.400 -0.647 0.000 2.484 42 K HA -0.144 3.684 4.320 -1.079 -0.155 0.280 42 K C 0.417 176.739 176.600 -0.462 0.000 1.013 42 K CA 1.699 57.458 56.287 -0.878 0.000 1.029 42 K CB 0.028 31.886 32.500 -1.071 0.000 0.902 42 K HN 0.333 8.219 8.250 -0.606 0.000 0.481 43 L N 1.275 122.292 121.223 -0.344 0.000 1.990 43 L HA -0.328 4.149 4.340 -0.145 -0.224 0.213 43 L C 0.458 177.220 176.870 -0.180 0.000 1.072 43 L CA 2.656 57.379 54.840 -0.195 0.000 0.755 43 L CB 0.446 42.419 42.059 -0.142 0.000 0.889 43 L HN -0.053 7.948 8.230 -0.382 0.000 0.432 44 D N -4.956 115.320 120.400 -0.207 0.000 2.233 44 D HA 0.314 4.881 4.640 -0.122 0.000 0.240 44 D C -2.061 174.130 176.300 -0.182 0.000 1.074 44 D CA -2.951 50.953 54.000 -0.160 0.000 0.838 44 D CB 2.096 42.816 40.800 -0.133 0.000 1.124 44 D HN -0.373 7.845 8.370 -0.253 0.000 0.475 45 P HA 0.295 4.665 4.420 -0.083 0.000 0.276 45 P C -2.259 174.992 177.300 -0.082 0.000 1.252 45 P CA -2.000 61.046 63.100 -0.090 0.000 0.802 45 P CB -0.381 31.281 31.700 -0.064 0.000 1.035 46 P HA 0.077 4.585 4.420 -0.024 -0.103 0.281 46 P C -0.308 176.999 177.300 0.012 0.000 1.286 46 P CA -0.215 62.871 63.100 -0.022 0.000 0.772 46 P CB -0.368 31.318 31.700 -0.023 0.000 0.862 47 G N 2.765 111.606 108.800 0.069 0.000 3.081 47 G HA2 -0.234 3.858 3.960 0.219 0.000 0.603 47 G HA3 -0.234 3.764 3.960 0.064 0.000 0.603 47 G C -1.609 173.337 174.900 0.077 0.000 1.106 47 G CA -0.504 44.663 45.100 0.112 0.000 1.001 47 G HN 0.111 8.455 8.290 0.090 0.000 0.445 48 G N 0.570 109.445 108.800 0.125 0.000 2.663 48 G HA2 0.142 4.114 3.960 0.020 0.000 0.299 48 G HA3 0.142 4.083 3.960 -0.032 0.000 0.299 48 G C -1.599 173.307 174.900 0.009 0.000 1.372 48 G CA -0.288 44.828 45.100 0.026 0.000 0.781 48 G HN -0.263 8.208 8.290 0.301 0.000 0.491 49 Q N 1.048 120.768 119.800 -0.134 0.000 2.736 49 Q HA -0.170 4.082 4.340 -0.147 0.000 0.234 49 Q C -0.075 175.392 176.000 -0.888 0.000 1.354 49 Q CA -0.381 55.243 55.803 -0.299 0.000 0.891 49 Q CB -1.464 27.148 28.738 -0.210 0.000 1.665 49 Q HN 0.310 8.529 8.270 -0.086 0.000 0.563 50 F N 2.827 122.330 119.950 -0.745 0.000 2.684 50 F HA -0.419 3.699 4.527 -0.682 0.000 0.334 50 F C -0.185 174.869 175.800 -1.243 0.000 1.170 50 F CA 2.466 59.940 58.000 -0.877 0.000 1.376 50 F CB 0.546 39.186 39.000 -0.599 0.000 1.056 50 F HN -0.118 8.217 8.300 0.120 0.037 0.632 51 Y N -1.569 118.588 120.300 -0.237 0.000 2.482 51 Y HA 0.040 4.451 4.550 -0.232 0.000 0.334 51 Y C -1.702 174.135 175.900 -0.104 0.000 1.091 51 Y CA -2.247 55.743 58.100 -0.183 0.000 1.027 51 Y CB 1.937 40.357 38.460 -0.066 0.000 1.306 51 Y HN 0.554 8.763 8.280 -0.119 0.000 0.446 52 N N 2.640 121.399 118.700 0.098 0.000 2.412 52 N HA -0.107 4.980 4.740 0.239 -0.203 0.254 52 N C 2.088 177.714 175.510 0.194 0.000 1.232 52 N CA 0.573 53.735 53.050 0.186 0.000 0.880 52 N CB 0.350 38.954 38.487 0.195 0.000 1.076 52 N HN 0.231 8.653 8.380 0.069 0.000 0.458 53 S N 7.638 123.487 115.700 0.248 0.000 2.402 53 S HA -0.337 4.290 4.470 0.262 0.000 0.233 53 S C 1.842 176.585 174.600 0.239 0.000 1.030 53 S CA 3.460 61.837 58.200 0.295 0.000 1.003 53 S CB 0.116 63.561 63.200 0.408 0.000 0.813 53 S HN 1.001 9.359 8.310 0.268 0.113 0.477 54 K N -0.218 120.304 120.400 0.203 0.000 2.504 54 K HA -0.096 4.323 4.320 0.164 0.000 0.195 54 K C 0.916 177.573 176.600 0.096 0.000 1.036 54 K CA 1.637 58.017 56.287 0.155 0.000 0.984 54 K CB -0.123 32.468 32.500 0.152 0.000 0.788 54 K HN -0.567 7.967 8.250 0.216 -0.155 0.488 55 R N -3.128 117.419 120.500 0.079 0.000 2.397 55 R HA 0.049 4.408 4.340 0.032 0.000 0.241 55 R C -0.436 175.835 176.300 -0.049 0.000 0.914 55 R CA -0.111 56.011 56.100 0.036 0.000 1.071 55 R CB 1.090 31.434 30.300 0.074 0.000 1.116 55 R HN -0.093 8.025 8.270 0.105 0.215 0.524 56 I N -1.201 119.297 120.570 -0.120 0.000 2.607 56 I HA -0.028 3.967 4.170 -0.293 0.000 0.305 56 I C -1.360 174.537 176.117 -0.366 0.000 0.995 56 I CA -0.836 60.255 61.300 -0.348 0.000 1.148 56 I CB 2.083 39.671 38.000 -0.687 0.000 1.323 56 I HN -0.727 7.280 8.210 -0.048 0.174 0.461 57 D N 4.377 124.531 120.400 -0.409 0.000 2.458 57 D HA 0.188 4.739 4.640 -0.149 0.000 0.258 57 D C -0.078 176.024 176.300 -0.330 0.000 1.134 57 D CA -2.028 51.802 54.000 -0.283 0.000 0.915 57 D CB -0.617 40.047 40.800 -0.227 0.000 1.028 57 D HN 0.249 8.377 8.370 -0.404 0.000 0.508 58 F N 3.549 123.388 119.950 -0.184 0.000 2.333 58 F HA -0.357 4.164 4.527 -0.011 0.000 0.300 58 F C 1.142 176.899 175.800 -0.071 0.000 1.083 58 F CA 2.736 60.660 58.000 -0.127 0.000 1.395 58 F CB -0.120 38.762 39.000 -0.198 0.000 1.056 58 F HN 0.251 8.543 8.300 -0.013 0.000 0.529 59 D N -0.539 119.892 120.400 0.051 0.000 2.263 59 D HA -0.175 4.485 4.640 0.032 0.000 0.208 59 D C 0.896 177.143 176.300 -0.088 0.000 0.971 59 D CA 2.146 56.142 54.000 -0.007 0.000 0.867 59 D CB 0.125 40.911 40.800 -0.024 0.000 0.929 59 D HN -0.491 8.008 8.370 0.048 -0.100 0.492 60 L N -1.966 119.105 121.223 -0.254 0.000 2.783 60 L HA 0.121 4.319 4.340 -0.236 0.000 0.236 60 L C -0.453 176.068 176.870 -0.582 0.000 1.225 60 L CA 0.378 54.971 54.840 -0.412 0.000 1.026 60 L CB -0.931 40.807 42.059 -0.534 0.000 1.314 60 L HN -0.409 7.480 8.230 -0.298 0.162 0.489 61 Y N -4.143 116.178 120.300 0.036 0.000 2.856 61 Y HA 0.171 4.773 4.550 0.088 0.000 0.252 61 Y C 0.702 176.660 175.900 0.098 0.000 1.145 61 Y CA -0.047 58.110 58.100 0.094 0.000 1.204 61 Y CB 2.061 40.627 38.460 0.176 0.000 1.403 61 Y HN -0.318 7.864 8.280 0.007 0.103 0.462 62 T N 0.000 114.699 114.554 0.242 0.000 0.000 62 T HA 0.000 4.453 4.350 0.172 0.000 0.000 62 T CA 0.000 62.194 62.100 0.157 0.000 0.000 62 T CB 0.000 68.941 68.868 0.121 0.000 0.000 62 T HN 0.000 8.384 8.240 0.239 0.000 0.000