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 1j3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEN LKAQALCSWT AKKDNHLNFS KHDIITVLEQ QENWWFGEVH DATA SEQUENCE GGRGWFPKSY VKIIPGSESG PSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N 0.138 115.838 115.700 0.001 0.000 2.414 2 S HA 0.106 4.576 4.470 0.001 0.000 0.227 2 S C -0.214 174.386 174.600 0.000 0.000 1.022 2 S CA 0.592 58.793 58.200 0.001 0.000 0.958 2 S CB 0.401 63.601 63.200 0.001 0.000 0.797 2 S HN 0.091 8.402 8.310 0.001 0.000 0.493 3 S N -0.982 114.719 115.700 0.000 0.000 2.615 3 S HA 0.100 4.570 4.470 0.000 0.000 0.269 3 S C -1.235 173.366 174.600 0.000 0.000 1.161 3 S CA -0.352 57.848 58.200 0.000 0.000 0.817 3 S CB 1.561 64.761 63.200 0.000 0.000 1.131 3 S HN -0.620 7.690 8.310 0.000 0.000 0.467 4 G N 0.369 109.169 108.800 -0.000 0.000 3.084 4 G HA2 0.004 3.964 3.960 -0.000 0.000 0.543 4 G HA3 0.004 3.964 3.960 -0.000 0.000 0.543 4 G C -0.581 174.319 174.900 -0.000 0.000 1.239 4 G CA -0.593 44.506 45.100 -0.000 0.000 1.190 4 G HN -0.229 8.061 8.290 -0.000 0.000 0.549 5 S N 2.670 118.370 115.700 -0.001 0.000 2.528 5 S HA -0.224 4.246 4.470 -0.001 0.000 0.244 5 S C 0.677 175.276 174.600 -0.001 0.000 0.982 5 S CA 0.766 58.965 58.200 -0.001 0.000 0.953 5 S CB 0.187 63.387 63.200 -0.001 0.000 0.754 5 S HN 0.326 8.636 8.310 -0.001 0.000 0.529 6 S N -0.541 115.158 115.700 -0.001 0.000 3.307 6 S HA -0.224 4.245 4.470 -0.001 0.000 0.634 6 S C -0.374 174.224 174.600 -0.002 0.000 2.711 6 S CA 0.301 58.500 58.200 -0.001 0.000 2.940 6 S CB -0.009 63.190 63.200 -0.001 0.000 0.331 6 S HN -0.486 7.742 8.310 -0.001 0.081 1.766 7 G N -0.885 107.913 108.800 -0.002 0.000 2.368 7 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.290 7 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.290 7 G C -0.017 174.881 174.900 -0.004 0.000 1.098 7 G CA 0.054 45.152 45.100 -0.003 0.000 1.073 7 G HN 0.159 8.448 8.290 -0.002 0.000 0.511 8 V N -2.688 117.223 119.914 -0.004 0.000 3.039 8 V HA 0.181 4.298 4.120 -0.005 0.000 0.369 8 V C -0.225 175.865 176.094 -0.007 0.000 1.344 8 V CA -1.628 60.669 62.300 -0.005 0.000 1.270 8 V CB 0.437 32.257 31.823 -0.004 0.000 1.284 8 V HN -0.513 7.674 8.190 -0.004 0.000 0.518 9 E N -0.032 120.164 120.200 -0.007 0.000 2.408 9 E HA -0.095 4.250 4.350 -0.008 0.000 0.259 9 E C 0.187 176.781 176.600 -0.011 0.000 1.110 9 E CA -0.153 56.242 56.400 -0.008 0.000 0.929 9 E CB 0.877 30.572 29.700 -0.008 0.000 0.971 9 E HN -0.302 7.972 8.360 -0.006 0.083 0.438 10 N N 0.671 119.363 118.700 -0.013 0.000 2.202 10 N HA -0.200 4.526 4.740 -0.023 0.000 0.218 10 N C -0.193 175.308 175.510 -0.016 0.000 1.328 10 N CA 0.602 53.641 53.050 -0.018 0.000 0.884 10 N CB 0.522 38.998 38.487 -0.018 0.000 1.106 10 N HN -0.007 8.366 8.380 -0.011 0.000 0.439 11 L N -0.466 120.742 121.223 -0.026 0.000 2.483 11 L HA -0.035 4.302 4.340 -0.006 0.000 0.276 11 L C -1.241 175.642 176.870 0.023 0.000 1.213 11 L CA 1.002 55.834 54.840 -0.014 0.000 0.843 11 L CB 0.635 42.657 42.059 -0.062 0.000 1.107 11 L HN 0.266 8.470 8.230 -0.044 0.000 0.487 12 K N 3.696 124.123 120.400 0.044 0.000 2.328 12 K HA 0.822 5.378 4.320 0.077 -0.189 0.246 12 K C -1.590 175.077 176.600 0.112 0.000 0.955 12 K CA -1.587 54.739 56.287 0.064 0.000 0.817 12 K CB 3.605 36.119 32.500 0.023 0.000 1.208 12 K HN 0.301 8.575 8.250 0.040 0.000 0.432 13 A N 1.188 124.089 122.820 0.134 0.000 2.398 13 A HA 0.649 5.153 4.320 0.120 -0.112 0.301 13 A C -2.323 175.257 177.584 -0.006 0.000 1.041 13 A CA -1.368 50.752 52.037 0.137 0.000 0.711 13 A CB 3.816 23.018 19.000 0.336 0.000 1.240 13 A HN 0.645 8.859 8.150 0.105 0.000 0.420 14 Q N 5.153 124.929 119.800 -0.039 0.000 2.286 14 Q HA 0.477 4.922 4.340 -0.111 -0.172 0.257 14 Q C -0.715 175.173 176.000 -0.187 0.000 0.941 14 Q CA -1.584 54.162 55.803 -0.095 0.000 0.912 14 Q CB 2.631 31.341 28.738 -0.046 0.000 1.192 14 Q HN 0.131 8.398 8.270 -0.005 0.000 0.410 15 A N 6.047 128.656 122.820 -0.351 0.000 2.440 15 A HA 0.047 4.109 4.320 -0.617 -0.113 0.251 15 A C -0.432 177.026 177.584 -0.210 0.000 1.089 15 A CA 0.062 51.762 52.037 -0.562 0.000 0.779 15 A CB 0.785 19.092 19.000 -1.155 0.000 1.022 15 A HN 0.926 8.884 8.150 -0.320 0.000 0.492 16 L N 0.783 121.910 121.223 -0.160 0.000 2.513 16 L HA 0.165 4.547 4.340 0.070 0.000 0.222 16 L C -0.217 176.614 176.870 -0.065 0.000 1.096 16 L CA 0.402 55.218 54.840 -0.041 0.000 0.857 16 L CB 1.015 43.038 42.059 -0.059 0.000 1.026 16 L HN 0.698 8.689 8.230 -0.220 0.108 0.469 17 C N -4.011 115.271 119.300 -0.030 0.000 3.170 17 C HA 0.106 4.542 4.460 -0.040 0.000 0.319 17 C C -2.027 173.112 174.990 0.249 0.000 1.260 17 C CA -1.812 57.235 59.018 0.048 0.000 1.374 17 C CB 3.327 31.096 27.740 0.049 0.000 1.739 17 C HN -0.658 7.554 8.230 -0.029 0.000 0.479 18 S N 3.115 118.954 115.700 0.232 0.000 2.564 18 S HA -0.150 4.640 4.470 0.463 -0.042 0.278 18 S C -1.914 172.954 174.600 0.446 0.000 1.333 18 S CA 0.912 59.312 58.200 0.334 0.000 1.048 18 S CB 0.644 63.938 63.200 0.156 0.000 0.900 18 S HN 0.034 8.417 8.310 0.120 0.000 0.505 19 W N 7.483 128.833 121.300 0.082 0.000 2.934 19 W HA 0.226 4.876 4.660 -0.017 0.000 0.333 19 W C -1.611 174.715 176.519 -0.323 0.000 1.035 19 W CA -0.678 56.566 57.345 -0.168 0.000 1.256 19 W CB 2.455 31.713 29.460 -0.336 0.000 1.306 19 W HN 0.749 8.971 8.180 0.247 0.107 0.430 20 T N 4.558 118.794 114.554 -0.530 0.000 2.856 20 T HA -0.109 3.979 4.350 -0.437 0.000 0.306 20 T C -0.753 173.321 174.700 -1.044 0.000 1.062 20 T CA -0.079 61.676 62.100 -0.574 0.000 1.083 20 T CB 1.230 69.926 68.868 -0.287 0.000 0.984 20 T HN 0.188 8.262 8.240 -0.277 0.000 0.542 21 A N 3.049 125.460 122.820 -0.682 0.000 2.327 21 A HA -0.033 3.838 4.320 -0.918 -0.102 0.255 21 A C -1.126 176.253 177.584 -0.341 0.000 1.099 21 A CA 0.799 52.488 52.037 -0.580 0.000 0.801 21 A CB 0.991 19.831 19.000 -0.268 0.000 1.062 21 A HN 0.080 7.966 8.150 -0.440 0.000 0.496 22 K N -2.502 117.835 120.400 -0.104 0.000 2.737 22 K HA 0.154 4.447 4.320 -0.045 0.000 0.222 22 K C 0.089 176.616 176.600 -0.122 0.000 1.609 22 K CA -0.020 56.261 56.287 -0.009 0.000 0.976 22 K CB 1.655 34.282 32.500 0.213 0.000 1.947 22 K HN 0.346 8.578 8.250 -0.029 0.000 0.433 23 K N 1.071 121.233 120.400 -0.397 0.000 2.234 23 K HA -0.044 4.120 4.320 -0.260 0.000 0.251 23 K C 1.452 177.929 176.600 -0.205 0.000 1.011 23 K CA 0.334 56.361 56.287 -0.433 0.000 0.889 23 K CB 0.013 32.015 32.500 -0.830 0.000 1.011 23 K HN -0.627 7.201 8.250 -0.704 0.000 0.505 24 D N 1.103 121.435 120.400 -0.114 0.000 2.137 24 D HA -0.313 4.317 4.640 -0.017 0.000 0.189 24 D C 0.981 177.317 176.300 0.059 0.000 0.998 24 D CA 3.325 57.312 54.000 -0.020 0.000 0.839 24 D CB -0.120 40.678 40.800 -0.004 0.000 0.962 24 D HN 0.404 8.700 8.370 -0.124 0.000 0.446 25 N N -3.739 115.027 118.700 0.110 0.000 2.501 25 N HA -0.130 4.804 4.740 0.324 0.000 0.195 25 N C -1.251 174.585 175.510 0.544 0.000 1.213 25 N CA 0.426 53.670 53.050 0.324 0.000 0.864 25 N CB -1.463 37.232 38.487 0.346 0.000 0.999 25 N HN 0.308 8.707 8.380 0.031 0.000 0.454 26 H N 0.028 119.245 119.070 0.246 0.000 2.502 26 H HA 0.077 5.130 4.556 0.551 -0.166 0.327 26 H C -0.117 175.269 175.328 0.097 0.000 1.099 26 H CA -1.142 55.075 56.048 0.280 0.000 1.323 26 H CB 1.307 31.160 29.762 0.151 0.000 1.450 26 H HN -0.952 7.357 8.280 0.230 0.109 0.502 27 L N 3.239 124.619 121.223 0.261 0.000 2.464 27 L HA -0.021 4.344 4.340 0.042 0.000 0.264 27 L C -1.530 175.152 176.870 -0.313 0.000 1.199 27 L CA -0.487 54.383 54.840 0.050 0.000 0.818 27 L CB 1.557 43.776 42.059 0.267 0.000 1.102 27 L HN 0.532 8.971 8.230 0.482 0.081 0.473 28 N N -0.799 117.721 118.700 -0.299 0.000 2.399 28 N HA 0.451 4.944 4.740 -0.704 -0.175 0.284 28 N C -1.227 174.148 175.510 -0.226 0.000 1.025 28 N CA -1.077 51.726 53.050 -0.411 0.000 0.885 28 N CB 2.572 40.901 38.487 -0.264 0.000 1.339 28 N HN -0.011 8.279 8.380 -0.149 0.000 0.487 29 F N -0.094 119.804 119.950 -0.085 0.000 2.650 29 F HA 0.616 5.233 4.527 0.012 -0.083 0.320 29 F C -2.157 173.643 175.800 -0.001 0.000 1.091 29 F CA -2.868 55.113 58.000 -0.033 0.000 0.962 29 F CB 1.711 40.658 39.000 -0.088 0.000 1.363 29 F HN 0.458 8.319 8.300 -0.731 0.000 0.482 30 S N -0.388 115.521 115.700 0.348 0.000 2.690 30 S HA 0.357 4.949 4.470 0.204 0.000 0.291 30 S C -1.480 173.210 174.600 0.150 0.000 1.138 30 S CA -1.560 56.769 58.200 0.215 0.000 1.013 30 S CB 2.001 65.262 63.200 0.102 0.000 1.053 30 S HN 0.525 9.434 8.310 0.322 -0.406 0.539 31 K N 3.295 123.713 120.400 0.030 0.000 2.453 31 K HA -0.352 3.873 4.320 -0.159 0.000 0.280 31 K C -0.088 176.382 176.600 -0.217 0.000 1.045 31 K CA 1.663 57.839 56.287 -0.186 0.000 1.059 31 K CB -0.433 31.890 32.500 -0.296 0.000 0.901 31 K HN 0.251 8.527 8.250 0.043 0.000 0.475 32 H N -1.158 117.884 119.070 -0.047 0.000 3.415 32 H HA -0.448 4.175 4.556 -0.082 -0.116 0.213 32 H C -0.500 174.803 175.328 -0.041 0.000 1.091 32 H CA 0.715 56.732 56.048 -0.051 0.000 1.182 32 H CB -1.665 28.083 29.762 -0.025 0.000 1.160 32 H HN 0.723 8.844 8.280 -0.076 0.114 0.319 33 D N -0.802 119.628 120.400 0.051 0.000 2.362 33 D HA -0.095 4.612 4.640 0.112 0.000 0.238 33 D C -1.459 174.813 176.300 -0.047 0.000 1.212 33 D CA 1.297 55.328 54.000 0.051 0.000 0.902 33 D CB 0.922 41.784 40.800 0.104 0.000 1.180 33 D HN -0.370 7.850 8.370 0.004 0.152 0.445 34 I N 0.362 120.904 120.570 -0.047 0.000 2.389 34 I HA 0.187 4.307 4.170 -0.083 0.000 0.288 34 I C -0.695 175.355 176.117 -0.112 0.000 0.999 34 I CA -1.156 60.100 61.300 -0.074 0.000 1.129 34 I CB 0.460 38.436 38.000 -0.040 0.000 1.288 34 I HN 0.248 8.448 8.210 -0.018 0.000 0.444 35 I N 7.896 128.404 120.570 -0.103 0.000 2.404 35 I HA 0.158 4.373 4.170 -0.115 -0.113 0.293 35 I C -0.280 175.837 176.117 0.001 0.000 0.992 35 I CA -1.202 60.049 61.300 -0.081 0.000 1.149 35 I CB 2.812 40.726 38.000 -0.143 0.000 1.315 35 I HN 0.798 8.950 8.210 -0.096 0.000 0.446 36 T N 10.226 124.768 114.554 -0.019 0.000 2.775 36 T HA -0.013 4.447 4.350 0.005 -0.107 0.281 36 T C -0.113 174.615 174.700 0.046 0.000 0.908 36 T CA 1.209 63.307 62.100 -0.004 0.000 1.123 36 T CB -1.034 67.806 68.868 -0.047 0.000 0.879 36 T HN 0.566 8.769 8.240 -0.063 0.000 0.547 37 V N 7.981 127.957 119.914 0.104 0.000 2.843 37 V HA -0.292 4.075 4.120 0.224 -0.112 0.305 37 V C -0.875 175.219 176.094 -0.000 0.000 1.065 37 V CA 2.199 64.570 62.300 0.118 0.000 1.116 37 V CB 0.001 31.886 31.823 0.103 0.000 0.968 37 V HN 0.739 8.867 8.190 0.079 0.109 0.487 38 L N 3.009 124.218 121.223 -0.022 0.000 3.066 38 L HA 0.354 4.849 4.340 -0.005 -0.158 0.272 38 L C 0.162 177.043 176.870 0.017 0.000 1.101 38 L CA 0.163 55.011 54.840 0.013 0.000 1.022 38 L CB 2.279 44.385 42.059 0.077 0.000 1.600 38 L HN 0.821 9.039 8.230 -0.020 0.000 0.559 39 E N -2.488 117.691 120.200 -0.035 0.000 2.416 39 E HA 0.219 4.529 4.350 -0.067 0.000 0.280 39 E C -2.428 174.124 176.600 -0.079 0.000 1.055 39 E CA -0.587 55.789 56.400 -0.040 0.000 0.825 39 E CB 3.878 33.603 29.700 0.041 0.000 1.312 39 E HN -0.564 7.755 8.360 -0.069 0.000 0.452 40 Q N 1.028 120.821 119.800 -0.011 0.000 2.337 40 Q HA 0.246 4.671 4.340 0.141 0.000 0.260 40 Q C -0.942 175.221 176.000 0.272 0.000 0.982 40 Q CA -0.888 54.911 55.803 -0.008 0.000 0.734 40 Q CB 1.986 30.446 28.738 -0.463 0.000 1.272 40 Q HN 0.340 8.620 8.270 0.017 0.000 0.461 41 Q N 3.801 123.891 119.800 0.483 0.000 2.492 41 Q HA -0.037 4.406 4.340 0.172 0.000 0.184 41 Q C 1.010 177.191 176.000 0.301 0.000 1.126 41 Q CA -0.094 55.875 55.803 0.276 0.000 1.196 41 Q CB 0.581 29.381 28.738 0.103 0.000 1.240 41 Q HN 0.600 9.336 8.270 0.777 0.000 0.651 42 E N -3.176 117.148 120.200 0.207 0.000 2.208 42 E HA -0.374 4.070 4.350 0.157 0.000 0.202 42 E C 0.233 176.971 176.600 0.230 0.000 1.014 42 E CA 3.078 59.590 56.400 0.187 0.000 0.819 42 E CB 0.029 29.809 29.700 0.133 0.000 0.735 42 E HN 0.485 8.926 8.360 0.136 0.000 0.469 43 N N -5.387 113.484 118.700 0.284 0.000 2.142 43 N HA 0.038 4.833 4.740 0.092 0.000 0.303 43 N C -1.706 173.816 175.510 0.019 0.000 0.961 43 N CA 0.329 53.455 53.050 0.126 0.000 0.683 43 N CB 1.335 39.849 38.487 0.045 0.000 2.023 43 N HN -0.310 8.222 8.380 0.363 0.065 0.826 44 W N 1.531 122.895 121.300 0.107 0.000 2.253 44 W HA -0.045 4.723 4.660 0.012 -0.100 0.322 44 W C -0.449 176.402 176.519 0.554 0.000 1.342 44 W CA 1.204 58.655 57.345 0.176 0.000 1.218 44 W CB 0.256 29.800 29.460 0.141 0.000 1.205 44 W HN -0.299 8.230 8.180 0.582 0.000 0.551 45 W N 1.523 122.859 121.300 0.060 0.000 2.666 45 W HA 0.413 5.312 4.660 0.208 -0.114 0.334 45 W C -1.074 175.151 176.519 -0.490 0.000 1.051 45 W CA -3.161 54.080 57.345 -0.173 0.000 1.224 45 W CB 2.077 31.236 29.460 -0.502 0.000 1.405 45 W HN 1.084 9.057 8.180 -0.169 0.105 0.513 46 F N 3.066 122.541 119.950 -0.792 0.000 2.410 46 F HA 0.479 4.485 4.527 -1.157 -0.173 0.348 46 F C -1.031 174.588 175.800 -0.301 0.000 1.106 46 F CA -1.154 56.193 58.000 -1.088 0.000 1.163 46 F CB 2.235 40.309 39.000 -1.543 0.000 1.129 46 F HN 0.698 8.716 8.300 -0.263 0.124 0.516 47 G N 5.711 114.344 108.800 -0.278 0.000 2.623 47 G HA2 0.325 4.173 3.960 -0.256 0.000 0.290 47 G HA3 0.325 4.507 3.960 0.340 -0.018 0.290 47 G C -3.020 171.767 174.900 -0.187 0.000 1.437 47 G CA 0.388 45.442 45.100 -0.077 0.000 0.798 47 G HN 0.668 8.743 8.290 -0.357 0.000 0.488 48 E N 0.076 120.177 120.200 -0.166 0.000 2.199 48 E HA 0.499 4.733 4.350 -0.193 0.000 0.265 48 E C -2.037 174.483 176.600 -0.134 0.000 0.882 48 E CA -1.608 54.685 56.400 -0.179 0.000 0.759 48 E CB 3.566 33.148 29.700 -0.197 0.000 1.148 48 E HN 0.595 8.781 8.360 -0.114 0.105 0.412 49 V N 6.162 125.990 119.914 -0.144 0.000 2.711 49 V HA 0.237 4.152 4.120 -0.342 0.000 0.304 49 V C -1.392 174.567 176.094 -0.225 0.000 1.097 49 V CA -0.852 61.289 62.300 -0.264 0.000 0.906 49 V CB 2.224 33.920 31.823 -0.212 0.000 1.015 49 V HN 0.453 8.576 8.190 -0.112 0.000 0.427 50 H N 7.207 126.270 119.070 -0.012 0.000 2.592 50 H HA -0.268 4.281 4.556 -0.011 0.000 0.323 50 H C -0.133 175.183 175.328 -0.019 0.000 1.117 50 H CA 1.002 57.043 56.048 -0.013 0.000 1.120 50 H CB -2.031 27.727 29.762 -0.008 0.000 1.561 50 H HN 0.692 8.623 8.280 -0.582 0.000 0.409 51 G N -4.979 103.829 108.800 0.015 0.000 2.148 51 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.254 51 G HA3 -0.279 3.698 3.960 0.029 0.000 0.254 51 G C -0.211 174.688 174.900 -0.002 0.000 0.981 51 G CA -0.012 45.093 45.100 0.009 0.000 0.670 51 G HN -0.030 8.239 8.290 -0.035 0.000 0.528 52 G N -0.437 108.352 108.800 -0.018 0.000 2.572 52 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.214 52 G HA3 -0.161 3.784 3.960 -0.026 0.000 0.214 52 G C -0.824 174.048 174.900 -0.046 0.000 1.246 52 G CA 0.022 45.109 45.100 -0.022 0.000 0.835 52 G HN -0.495 7.729 8.290 -0.027 0.049 0.551 53 R N -1.811 118.611 120.500 -0.131 0.000 1.430 53 R HA -0.467 3.746 4.340 -0.483 -0.163 0.469 53 R C -0.783 175.425 176.300 -0.153 0.000 1.339 53 R CA 0.587 56.506 56.100 -0.301 0.000 1.404 53 R CB -0.103 30.024 30.300 -0.288 0.000 3.597 53 R HN -0.026 8.168 8.270 -0.125 0.000 0.523 54 G N -3.187 105.451 108.800 -0.269 0.000 2.320 54 G HA2 0.139 4.390 3.960 0.390 0.000 0.297 54 G HA3 0.139 4.300 3.960 0.215 -0.072 0.297 54 G C -2.850 172.164 174.900 0.191 0.000 1.344 54 G CA -0.137 45.056 45.100 0.156 0.000 0.851 54 G HN -0.446 7.343 8.290 -0.836 0.000 0.567 55 W N -2.138 119.514 121.300 0.586 0.000 2.578 55 W HA 0.828 5.995 4.660 0.527 -0.191 0.346 55 W C -0.892 176.079 176.519 0.753 0.000 1.075 55 W CA -1.400 56.325 57.345 0.634 0.000 1.233 55 W CB 3.693 33.517 29.460 0.606 0.000 1.358 55 W HN 0.574 9.138 8.180 0.835 0.117 0.574 56 F N -4.686 115.724 119.950 0.767 0.000 2.650 56 F HA 0.541 5.102 4.527 0.057 0.000 0.310 56 F C -3.085 172.434 175.800 -0.468 0.000 1.112 56 F CA -2.703 55.392 58.000 0.159 0.000 0.986 56 F CB 1.026 40.214 39.000 0.314 0.000 1.285 56 F HN 0.846 9.314 8.300 0.280 0.000 0.440 57 P HA 0.037 3.897 4.420 -1.153 -0.133 0.266 57 P C 0.399 177.464 177.300 -0.391 0.000 1.215 57 P CA -0.723 61.741 63.100 -1.060 0.000 0.763 57 P CB -0.111 30.950 31.700 -1.064 0.000 0.806 58 K N 6.084 126.123 120.400 -0.602 0.000 2.360 58 K HA -0.427 3.683 4.320 -0.350 0.000 0.201 58 K C 1.746 178.128 176.600 -0.362 0.000 1.046 58 K CA 3.362 59.219 56.287 -0.716 0.000 0.940 58 K CB -0.840 30.514 32.500 -1.910 0.000 0.748 58 K HN 0.724 8.400 8.250 -0.780 0.106 0.465 59 S N -0.011 115.550 115.700 -0.233 0.000 2.419 59 S HA -0.196 4.155 4.470 -0.199 0.000 0.233 59 S C 1.029 175.548 174.600 -0.135 0.000 1.016 59 S CA 2.736 60.833 58.200 -0.173 0.000 0.974 59 S CB -0.759 62.336 63.200 -0.175 0.000 0.786 59 S HN -0.052 8.031 8.310 -0.256 0.074 0.492 60 Y N -0.567 119.618 120.300 -0.192 0.000 2.616 60 Y HA -0.085 4.398 4.550 -0.111 0.000 0.296 60 Y C -1.037 174.749 175.900 -0.190 0.000 1.154 60 Y CA 1.199 59.231 58.100 -0.114 0.000 1.325 60 Y CB 0.086 38.594 38.460 0.080 0.000 1.007 60 Y HN -0.521 7.943 8.280 0.354 0.028 0.542 61 V N -8.967 110.900 119.914 -0.079 0.000 3.156 61 V HA 0.859 4.962 4.120 -0.200 -0.103 0.311 61 V C -2.251 173.780 176.094 -0.105 0.000 1.208 61 V CA -3.392 58.817 62.300 -0.151 0.000 1.063 61 V CB 3.981 35.711 31.823 -0.155 0.000 1.098 61 V HN -0.429 7.525 8.190 -0.080 0.188 0.452 62 K N -2.950 117.416 120.400 -0.057 0.000 2.469 62 K HA 0.389 4.699 4.320 -0.017 0.000 0.254 62 K C -1.391 175.254 176.600 0.075 0.000 0.939 62 K CA -2.091 54.193 56.287 -0.004 0.000 0.812 62 K CB 3.146 35.640 32.500 -0.011 0.000 1.301 62 K HN 0.201 8.414 8.250 -0.062 0.000 0.433 63 I N 2.545 123.208 120.570 0.154 0.000 2.813 63 I HA -0.158 4.291 4.170 0.213 -0.151 0.287 63 I C 0.365 176.534 176.117 0.087 0.000 1.196 63 I CA 1.016 62.423 61.300 0.179 0.000 1.421 63 I CB 0.440 38.570 38.000 0.217 0.000 1.365 63 I HN 0.355 8.655 8.210 0.150 0.000 0.591 64 I N 6.018 126.629 120.570 0.068 0.000 2.648 64 I HA 0.441 4.624 4.170 0.023 0.000 0.304 64 I C -1.493 174.642 176.117 0.030 0.000 1.009 64 I CA -2.815 58.505 61.300 0.033 0.000 1.114 64 I CB -0.108 37.903 38.000 0.018 0.000 1.293 64 I HN -0.361 7.900 8.210 0.084 0.000 0.449 65 P HA 0.013 4.443 4.420 0.017 0.000 0.200 65 P C -0.452 176.853 177.300 0.008 0.000 1.048 65 P CA 0.504 63.612 63.100 0.013 0.000 0.734 65 P CB 0.836 32.541 31.700 0.008 0.000 0.648 66 G N -3.696 105.106 108.800 0.003 0.000 2.644 66 G HA2 0.388 4.349 3.960 0.001 0.000 0.307 66 G HA3 0.388 4.396 3.960 -0.001 -0.048 0.307 66 G C 0.645 175.543 174.900 -0.004 0.000 1.250 66 G CA -1.080 44.020 45.100 -0.000 0.000 0.996 66 G HN -0.732 7.716 8.290 0.001 -0.157 0.489 67 S N 1.821 117.519 115.700 -0.005 0.000 2.942 67 S HA -0.091 4.373 4.470 -0.010 0.000 0.244 67 S C -0.549 174.046 174.600 -0.008 0.000 1.011 67 S CA 0.150 58.345 58.200 -0.008 0.000 1.102 67 S CB -0.718 62.478 63.200 -0.007 0.000 0.812 67 S HN 0.323 8.631 8.310 -0.004 0.000 0.486 68 E N 1.576 121.771 120.200 -0.008 0.000 2.338 68 E HA -0.013 4.334 4.350 -0.006 0.000 0.272 68 E C 0.131 176.726 176.600 -0.008 0.000 1.029 68 E CA 0.270 56.666 56.400 -0.007 0.000 0.872 68 E CB 0.212 29.909 29.700 -0.005 0.000 1.015 68 E HN -0.509 7.716 8.360 -0.008 0.130 0.417 69 S N 1.502 117.198 115.700 -0.007 0.000 3.319 69 S HA -0.302 4.165 4.470 -0.006 0.000 0.319 69 S C -0.564 174.031 174.600 -0.009 0.000 1.236 69 S CA 0.225 58.421 58.200 -0.007 0.000 0.964 69 S CB -0.490 62.706 63.200 -0.007 0.000 1.040 69 S HN 0.570 8.877 8.310 -0.006 0.000 0.620 70 G N 0.992 109.786 108.800 -0.010 0.000 2.754 70 G HA2 0.257 4.209 3.960 -0.013 0.000 0.210 70 G HA3 0.257 4.208 3.960 -0.015 0.000 0.210 70 G C -2.444 172.451 174.900 -0.010 0.000 2.092 70 G CA 0.112 45.205 45.100 -0.012 0.000 0.766 70 G HN -0.122 8.088 8.290 -0.010 0.074 0.745 71 P HA 0.174 4.591 4.420 -0.005 0.000 0.278 71 P C -1.475 175.822 177.300 -0.004 0.000 1.266 71 P CA -0.334 62.763 63.100 -0.006 0.000 0.807 71 P CB 1.196 32.893 31.700 -0.005 0.000 1.094 72 S N -1.448 114.250 115.700 -0.002 0.000 2.389 72 S HA 0.148 4.617 4.470 -0.001 0.000 0.201 72 S C 0.393 174.994 174.600 0.001 0.000 1.422 72 S CA 0.103 58.303 58.200 -0.001 0.000 1.216 72 S CB 0.209 63.408 63.200 -0.001 0.000 1.130 72 S HN -0.099 8.210 8.310 -0.002 0.000 0.465 73 S N 6.153 121.855 115.700 0.002 0.000 4.175 73 S HA 0.198 4.671 4.470 0.005 0.000 0.193 73 S C 0.748 175.351 174.600 0.005 0.000 1.373 73 S CA -0.661 57.541 58.200 0.005 0.000 0.908 73 S CB -0.818 62.386 63.200 0.008 0.000 1.547 73 S HN 0.242 8.553 8.310 0.002 0.000 0.440 74 G N 0.000 108.802 108.800 0.004 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 74 G CA 0.000 45.102 45.100 0.004 0.000 0.000 74 G HN 0.000 8.246 8.290 0.003 0.045 0.000