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 1wa7_1_A DATA FIRST_RESID 9 DATA SEQUENCE QGDIVVALYP YDGIHPDDLS FKKGEKMKVL EEHGEWWKAK SLLTKKEGFI DATA SEQUENCE PSNYVAKLNT 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 9 Q HA 0.000 4.301 4.340 -0.065 0.000 0.214 9 Q C 0.000 175.957 176.000 -0.072 0.000 1.003 9 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 9 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 10 G N 2.054 110.818 108.800 -0.060 0.000 2.588 10 G HA2 0.137 4.096 3.960 -0.046 0.000 0.312 10 G HA3 0.137 4.084 3.960 -0.074 -0.032 0.312 10 G C -1.719 173.146 174.900 -0.058 0.000 1.257 10 G CA -0.177 44.887 45.100 -0.060 0.000 0.994 10 G HN -0.020 8.240 8.290 -0.050 0.000 0.498 11 D N 2.906 123.261 120.400 -0.075 0.000 2.411 11 D HA 0.025 4.631 4.640 -0.057 0.000 0.251 11 D C -1.223 175.051 176.300 -0.043 0.000 1.201 11 D CA 0.184 54.144 54.000 -0.067 0.000 0.996 11 D CB 2.462 43.204 40.800 -0.096 0.000 1.101 11 D HN 0.190 8.502 8.370 -0.098 0.000 0.504 12 I N -1.050 119.499 120.570 -0.035 0.000 2.441 12 I HA 0.277 4.549 4.170 -0.016 -0.111 0.295 12 I C -1.581 174.528 176.117 -0.014 0.000 0.994 12 I CA -1.057 60.230 61.300 -0.021 0.000 1.144 12 I CB 2.169 40.156 38.000 -0.022 0.000 1.314 12 I HN 0.046 8.233 8.210 -0.039 0.000 0.445 13 V N 5.515 125.425 119.914 -0.006 0.000 3.102 13 V HA 0.729 4.903 4.120 0.002 -0.054 0.312 13 V C -2.873 173.187 176.094 -0.055 0.000 1.135 13 V CA -2.692 59.608 62.300 -0.001 0.000 1.022 13 V CB 3.258 35.129 31.823 0.080 0.000 1.056 13 V HN 0.877 9.061 8.190 -0.010 0.000 0.436 14 V N 1.602 121.471 119.914 -0.075 0.000 2.604 14 V HA 0.718 4.901 4.120 -0.118 -0.135 0.305 14 V C -2.020 173.962 176.094 -0.186 0.000 1.043 14 V CA -3.837 58.394 62.300 -0.115 0.000 0.888 14 V CB 4.156 35.930 31.823 -0.082 0.000 0.995 14 V HN 0.840 8.896 8.190 -0.051 0.103 0.429 15 A N 8.145 130.816 122.820 -0.248 0.000 2.450 15 A HA 0.082 4.150 4.320 -0.421 0.000 0.255 15 A C -1.152 176.299 177.584 -0.220 0.000 1.096 15 A CA 0.391 52.244 52.037 -0.307 0.000 0.778 15 A CB 0.403 19.259 19.000 -0.240 0.000 1.031 15 A HN 1.181 9.093 8.150 -0.207 0.114 0.494 16 L N 3.324 124.370 121.223 -0.295 0.000 2.554 16 L HA -0.008 4.009 4.340 -0.539 0.000 0.225 16 L C -1.078 175.058 176.870 -1.224 0.000 1.104 16 L CA 1.023 55.407 54.840 -0.760 0.000 0.866 16 L CB 0.722 42.231 42.059 -0.915 0.000 1.047 16 L HN 0.383 8.396 8.230 -0.160 0.122 0.468 17 Y N -6.211 114.169 120.300 0.134 0.000 2.624 17 Y HA 0.236 4.800 4.550 0.023 0.000 0.334 17 Y C -2.182 173.659 175.900 -0.098 0.000 1.155 17 Y CA -3.939 54.181 58.100 0.034 0.000 1.046 17 Y CB 0.961 39.486 38.460 0.109 0.000 1.316 17 Y HN -0.867 7.378 8.280 0.013 0.043 0.457 18 P HA -0.000 4.547 4.420 -0.064 -0.166 0.269 18 P C -2.021 174.800 177.300 -0.798 0.000 1.209 18 P CA -0.203 62.747 63.100 -0.249 0.000 0.776 18 P CB 0.832 32.425 31.700 -0.179 0.000 0.876 19 Y N 5.801 125.408 120.300 -1.155 0.000 2.134 19 Y HA -0.254 3.617 4.550 -1.132 0.000 0.283 19 Y C -0.216 175.454 175.900 -0.383 0.000 1.108 19 Y CA 2.110 59.558 58.100 -1.086 0.000 1.096 19 Y CB 1.522 39.072 38.460 -1.517 0.000 1.005 19 Y HN 0.452 8.131 8.280 -1.001 0.000 0.487 20 D N -4.043 115.815 120.400 -0.903 0.000 2.705 20 D HA -0.124 4.272 4.640 -0.406 0.000 0.101 20 D C -1.361 174.519 176.300 -0.700 0.000 0.911 20 D CA 0.061 53.618 54.000 -0.738 0.000 1.048 20 D CB -0.960 39.453 40.800 -0.646 0.000 0.658 20 D HN -0.342 7.718 8.370 -0.517 0.000 0.487 21 G N 0.103 108.799 108.800 -0.174 0.000 2.401 21 G HA2 -0.107 3.928 3.960 0.125 0.000 0.288 21 G HA3 -0.107 4.132 3.960 0.466 0.000 0.288 21 G C -0.267 174.668 174.900 0.058 0.000 0.917 21 G CA 0.325 45.506 45.100 0.134 0.000 1.610 21 G HN 0.190 8.401 8.290 -0.131 0.000 0.439 22 I N -1.823 118.818 120.570 0.118 0.000 3.300 22 I HA 0.137 4.307 4.170 -0.000 0.000 0.279 22 I C 0.312 176.475 176.117 0.078 0.000 1.172 22 I CA -0.712 60.624 61.300 0.060 0.000 1.431 22 I CB 0.746 38.776 38.000 0.049 0.000 1.240 22 I HN -0.556 7.812 8.210 0.263 0.000 0.453 23 H N 1.961 121.072 119.070 0.069 0.000 2.607 23 H HA 0.161 4.715 4.556 -0.003 0.000 0.367 23 H C -1.129 174.229 175.328 0.050 0.000 1.181 23 H CA -0.471 55.595 56.048 0.030 0.000 1.402 23 H CB 0.611 30.373 29.762 0.000 0.000 1.474 23 H HN -0.699 8.009 8.280 0.476 -0.143 0.596 24 P HA 0.076 4.535 4.420 0.066 0.000 0.233 24 P C -0.907 176.460 177.300 0.113 0.000 1.167 24 P CA 1.120 64.269 63.100 0.082 0.000 0.770 24 P CB 0.472 32.196 31.700 0.041 0.000 0.837 25 D N -2.271 118.223 120.400 0.156 0.000 2.454 25 D HA 0.037 4.752 4.640 0.126 0.000 0.214 25 D C -1.643 174.767 176.300 0.184 0.000 1.088 25 D CA 0.061 54.154 54.000 0.155 0.000 0.855 25 D CB 1.123 42.022 40.800 0.166 0.000 1.025 25 D HN -0.003 8.430 8.370 0.199 0.057 0.502 26 D N -1.441 119.085 120.400 0.210 0.000 2.488 26 D HA -0.071 4.757 4.640 0.190 -0.074 0.238 26 D C -0.818 175.577 176.300 0.158 0.000 1.138 26 D CA 1.510 55.627 54.000 0.195 0.000 0.873 26 D CB 0.498 41.490 40.800 0.320 0.000 1.183 26 D HN -0.346 8.067 8.370 0.241 0.102 0.458 27 L N 3.903 125.187 121.223 0.101 0.000 2.278 27 L HA 0.201 4.611 4.340 0.117 0.000 0.287 27 L C -1.299 175.638 176.870 0.112 0.000 1.072 27 L CA -0.654 54.255 54.840 0.116 0.000 0.819 27 L CB 0.192 42.327 42.059 0.126 0.000 1.176 27 L HN -0.369 7.906 8.230 0.076 0.001 0.435 28 S N 5.646 121.417 115.700 0.119 0.000 2.548 28 S HA 0.007 4.504 4.470 0.045 0.000 0.277 28 S C -0.839 173.800 174.600 0.065 0.000 1.315 28 S CA 0.287 58.518 58.200 0.052 0.000 1.050 28 S CB 0.900 64.131 63.200 0.051 0.000 0.918 28 S HN -0.157 8.223 8.310 0.117 0.000 0.497 29 F N -2.197 117.828 119.950 0.126 0.000 2.626 29 F HA 0.360 5.035 4.527 0.040 -0.125 0.311 29 F C -2.121 173.687 175.800 0.013 0.000 1.088 29 F CA -2.681 55.350 58.000 0.053 0.000 0.949 29 F CB 2.373 41.396 39.000 0.039 0.000 1.322 29 F HN -0.321 7.587 8.300 -0.652 0.000 0.461 30 K N -0.874 119.715 120.400 0.314 0.000 2.303 30 K HA 0.319 4.699 4.320 0.099 0.000 0.233 30 K C -1.132 175.572 176.600 0.172 0.000 1.046 30 K CA -2.427 53.962 56.287 0.169 0.000 0.895 30 K CB 2.875 35.419 32.500 0.073 0.000 1.220 30 K HN -0.127 8.485 8.250 0.278 -0.195 0.470 31 K N -1.693 118.749 120.400 0.071 0.000 2.319 31 K HA -0.350 3.957 4.320 -0.056 -0.021 0.265 31 K C 0.906 177.484 176.600 -0.037 0.000 1.000 31 K CA 1.344 57.617 56.287 -0.023 0.000 0.943 31 K CB -0.907 31.559 32.500 -0.057 0.000 0.950 31 K HN 0.043 8.325 8.250 0.053 0.000 0.485 32 G N 2.670 111.417 108.800 -0.088 0.000 2.228 32 G HA2 -0.391 3.541 3.960 -0.047 0.000 0.270 32 G HA3 -0.391 3.521 3.960 -0.081 0.000 0.270 32 G C -0.155 174.722 174.900 -0.039 0.000 0.976 32 G CA 0.419 45.481 45.100 -0.064 0.000 0.636 32 G HN 0.822 8.931 8.290 -0.148 0.093 0.542 33 E N 0.912 121.101 120.200 -0.020 0.000 2.373 33 E HA 0.013 4.366 4.350 0.006 0.000 0.267 33 E C -0.630 175.947 176.600 -0.038 0.000 1.032 33 E CA 0.180 56.581 56.400 0.001 0.000 0.889 33 E CB 1.175 30.915 29.700 0.067 0.000 0.984 33 E HN -0.534 7.702 8.360 -0.008 0.119 0.425 34 K N 1.481 121.867 120.400 -0.024 0.000 2.156 34 K HA 0.398 4.796 4.320 -0.060 -0.114 0.271 34 K C -1.166 175.415 176.600 -0.032 0.000 0.995 34 K CA -0.944 55.321 56.287 -0.038 0.000 0.890 34 K CB 1.336 33.823 32.500 -0.023 0.000 1.073 34 K HN 0.213 8.460 8.250 -0.006 0.000 0.454 35 M N 1.735 121.304 119.600 -0.052 0.000 2.550 35 M HA 0.423 5.033 4.480 -0.006 -0.133 0.292 35 M C -2.107 174.183 176.300 -0.017 0.000 1.221 35 M CA -0.637 54.643 55.300 -0.034 0.000 0.873 35 M CB 6.130 38.681 32.600 -0.083 0.000 1.727 35 M HN 0.962 9.213 8.290 -0.065 0.000 0.459 36 K N 2.627 123.026 120.400 -0.001 0.000 2.265 36 K HA 0.387 4.704 4.320 -0.006 0.000 0.267 36 K C -0.935 175.672 176.600 0.012 0.000 0.994 36 K CA -1.038 55.249 56.287 -0.000 0.000 0.860 36 K CB 2.161 34.659 32.500 -0.004 0.000 1.099 36 K HN 0.165 8.419 8.250 0.006 0.000 0.448 37 V N 7.336 127.260 119.914 0.016 0.000 2.583 37 V HA -0.120 4.045 4.120 0.076 0.000 0.287 37 V C -1.286 174.800 176.094 -0.014 0.000 1.051 37 V CA -0.176 62.144 62.300 0.033 0.000 1.010 37 V CB 0.010 31.845 31.823 0.019 0.000 0.988 37 V HN 0.725 8.917 8.190 0.003 0.000 0.478 38 L N 4.310 125.523 121.223 -0.016 0.000 2.547 38 L HA 0.227 4.542 4.340 -0.042 0.000 0.218 38 L C 0.519 177.353 176.870 -0.061 0.000 1.048 38 L CA 0.578 55.394 54.840 -0.040 0.000 0.859 38 L CB 1.150 43.185 42.059 -0.039 0.000 1.128 38 L HN -0.086 8.147 8.230 0.005 0.000 0.483 39 E N -1.145 119.020 120.200 -0.057 0.000 2.649 39 E HA 0.123 4.388 4.350 -0.142 0.000 0.310 39 E C -1.920 174.633 176.600 -0.079 0.000 1.036 39 E CA -0.459 55.875 56.400 -0.110 0.000 0.772 39 E CB 1.715 31.349 29.700 -0.109 0.000 1.513 39 E HN -0.764 7.581 8.360 -0.025 0.000 0.384 40 E N 7.320 127.429 120.200 -0.151 0.000 2.217 40 E HA -0.041 4.429 4.350 0.201 0.000 0.279 40 E C -1.192 175.355 176.600 -0.087 0.000 1.068 40 E CA -0.183 56.111 56.400 -0.177 0.000 0.882 40 E CB 0.209 29.427 29.700 -0.802 0.000 1.039 40 E HN 0.292 8.528 8.360 -0.207 0.000 0.418 41 H N 5.952 125.179 119.070 0.262 0.000 2.663 41 H HA 0.003 4.645 4.556 0.143 0.000 0.319 41 H C 0.442 175.894 175.328 0.207 0.000 1.063 41 H CA 2.072 58.260 56.048 0.232 0.000 1.393 41 H CB 0.786 30.744 29.762 0.327 0.000 1.550 41 H HN 0.235 8.961 8.280 0.744 0.000 0.689 42 G N -4.761 104.319 108.800 0.467 0.000 3.102 42 G HA2 0.108 4.217 3.960 0.249 0.000 0.204 42 G HA3 0.108 4.220 3.960 0.254 0.000 0.204 42 G C -1.034 174.088 174.900 0.371 0.000 1.155 42 G CA 0.194 45.489 45.100 0.324 0.000 0.931 42 G HN 0.404 9.043 8.290 0.582 0.000 0.691 43 E N -3.419 117.039 120.200 0.431 0.000 2.640 43 E HA 0.193 4.623 4.350 0.133 0.000 0.197 43 E C -1.822 174.727 176.600 -0.085 0.000 0.925 43 E CA 0.336 56.864 56.400 0.213 0.000 1.604 43 E CB 1.403 31.270 29.700 0.278 0.000 1.769 43 E HN -0.013 8.664 8.360 0.528 0.000 0.965 44 W N -0.628 120.773 121.300 0.169 0.000 2.591 44 W HA 0.446 5.129 4.660 -0.191 -0.138 0.311 44 W C -0.773 176.023 176.519 0.461 0.000 1.003 44 W CA -1.248 56.160 57.345 0.104 0.000 1.332 44 W CB 1.467 30.992 29.460 0.108 0.000 1.272 44 W HN -0.447 8.106 8.180 0.622 0.000 0.412 45 W N 3.392 124.895 121.300 0.338 0.000 2.376 45 W HA 0.351 5.305 4.660 0.284 -0.124 0.322 45 W C -0.546 175.980 176.519 0.013 0.000 1.160 45 W CA -4.107 53.353 57.345 0.193 0.000 1.218 45 W CB 0.759 30.254 29.460 0.059 0.000 1.205 45 W HN 0.561 8.340 8.180 -0.668 0.000 0.559 46 K N 3.493 123.865 120.400 -0.047 0.000 2.263 46 K HA 0.434 4.713 4.320 -0.389 -0.193 0.282 46 K C -1.148 175.401 176.600 -0.086 0.000 1.089 46 K CA -0.442 55.626 56.287 -0.365 0.000 0.907 46 K CB 0.604 32.657 32.500 -0.743 0.000 1.148 46 K HN -0.203 8.072 8.250 0.043 0.000 0.470 47 A N 5.716 128.531 122.820 -0.007 0.000 2.326 47 A HA 0.910 5.372 4.320 0.022 -0.129 0.303 47 A C -1.882 175.710 177.584 0.014 0.000 1.164 47 A CA -2.023 50.030 52.037 0.026 0.000 0.929 47 A CB 3.471 22.502 19.000 0.052 0.000 1.363 47 A HN 0.330 8.484 8.150 0.007 0.000 0.498 48 K N -1.663 118.749 120.400 0.020 0.000 2.376 48 K HA 0.731 5.301 4.320 0.027 -0.233 0.257 48 K C -0.297 176.325 176.600 0.037 0.000 0.939 48 K CA -1.856 54.446 56.287 0.024 0.000 0.809 48 K CB 3.668 36.174 32.500 0.011 0.000 1.121 48 K HN 0.445 8.671 8.250 0.018 0.035 0.425 49 S N 5.775 121.508 115.700 0.054 0.000 2.510 49 S HA 0.002 4.514 4.470 0.069 0.000 0.279 49 S C 0.214 174.838 174.600 0.040 0.000 1.284 49 S CA 0.957 59.195 58.200 0.062 0.000 1.059 49 S CB 0.767 64.016 63.200 0.081 0.000 0.901 49 S HN 1.099 9.289 8.310 0.056 0.154 0.491 50 L N 7.391 128.633 121.223 0.032 0.000 2.551 50 L HA -0.220 4.130 4.340 0.017 0.000 0.228 50 L C 1.329 178.214 176.870 0.024 0.000 1.153 50 L CA 1.974 56.826 54.840 0.021 0.000 0.851 50 L CB -0.299 41.767 42.059 0.013 0.000 0.959 50 L HN 0.381 8.631 8.230 0.033 0.000 0.451 51 L N -1.285 119.958 121.223 0.033 0.000 1.990 51 L HA -0.283 4.074 4.340 0.027 0.000 0.213 51 L C 1.013 177.898 176.870 0.026 0.000 1.072 51 L CA 2.664 57.523 54.840 0.031 0.000 0.755 51 L CB 0.534 42.617 42.059 0.041 0.000 0.889 51 L HN -0.650 7.527 8.230 0.042 0.078 0.432 52 T N -3.446 111.124 114.554 0.028 0.000 4.168 52 T HA -0.030 4.332 4.350 0.019 0.000 0.322 52 T C -1.120 173.594 174.700 0.023 0.000 0.896 52 T CA 0.352 62.465 62.100 0.023 0.000 0.949 52 T CB -0.023 68.859 68.868 0.022 0.000 1.125 52 T HN -0.521 7.739 8.240 0.033 0.000 0.504 53 K N -3.202 117.212 120.400 0.024 0.000 3.269 53 K HA -0.397 3.935 4.320 0.020 0.000 0.269 53 K C -1.917 174.700 176.600 0.029 0.000 1.234 53 K CA 1.123 57.424 56.287 0.023 0.000 0.802 53 K CB -2.769 29.742 32.500 0.018 0.000 1.416 53 K HN -0.123 8.143 8.250 0.026 0.000 0.525 54 K N 0.487 120.910 120.400 0.038 0.000 2.234 54 K HA 0.032 4.378 4.320 0.044 0.000 0.282 54 K C -1.102 175.526 176.600 0.045 0.000 1.039 54 K CA -0.190 56.126 56.287 0.047 0.000 0.928 54 K CB 1.400 33.938 32.500 0.063 0.000 1.039 54 K HN -0.548 7.726 8.250 0.040 0.000 0.470 55 E N 4.270 124.494 120.200 0.040 0.000 2.185 55 E HA 0.848 5.418 4.350 0.018 -0.209 0.261 55 E C -1.411 175.207 176.600 0.029 0.000 0.879 55 E CA -2.014 54.399 56.400 0.023 0.000 0.756 55 E CB 2.368 32.072 29.700 0.007 0.000 1.152 55 E HN 0.247 8.633 8.360 0.043 0.000 0.416 56 G N 1.594 110.406 108.800 0.021 0.000 2.660 56 G HA2 0.310 4.407 3.960 0.099 0.000 0.290 56 G HA3 0.310 4.373 3.960 0.073 -0.059 0.290 56 G C -2.810 172.097 174.900 0.011 0.000 1.432 56 G CA -0.176 44.957 45.100 0.055 0.000 0.807 56 G HN 0.141 8.440 8.290 0.014 0.000 0.485 57 F N -0.684 119.296 119.950 0.050 0.000 2.495 57 F HA -0.076 4.659 4.527 0.156 -0.114 0.365 57 F C 0.207 176.053 175.800 0.077 0.000 1.090 57 F CA 1.763 59.824 58.000 0.101 0.000 1.235 57 F CB 1.284 40.322 39.000 0.063 0.000 1.119 57 F HN 0.048 8.570 8.300 0.370 0.000 0.562 58 I N -1.922 118.795 120.570 0.244 0.000 2.509 58 I HA 0.637 4.852 4.170 0.074 0.000 0.293 58 I C -2.432 173.533 176.117 -0.254 0.000 1.020 58 I CA -3.870 57.497 61.300 0.111 0.000 1.088 58 I CB 2.677 40.749 38.000 0.120 0.000 1.267 58 I HN 1.259 9.465 8.210 0.229 0.140 0.430 59 P HA 0.281 3.518 4.420 -1.971 0.000 0.271 59 P C 0.555 177.195 177.300 -1.099 0.000 1.218 59 P CA -0.774 61.590 63.100 -1.228 0.000 0.780 59 P CB 0.970 32.048 31.700 -1.036 0.000 0.901 60 S N 0.942 115.877 115.700 -1.275 0.000 2.660 60 S HA -0.309 2.683 4.470 -2.463 0.000 0.223 60 S C 0.339 174.608 174.600 -0.552 0.000 0.963 60 S CA 2.140 59.569 58.200 -1.286 0.000 0.932 60 S CB 0.019 62.934 63.200 -0.475 0.000 0.775 60 S HN 0.028 7.602 8.310 -1.227 0.000 0.531 61 N N -0.707 117.702 118.700 -0.485 0.000 2.591 61 N HA -0.160 4.491 4.740 -0.148 0.000 0.200 61 N C 0.550 176.019 175.510 -0.067 0.000 1.040 61 N CA 1.431 54.327 53.050 -0.257 0.000 0.911 61 N CB -0.086 38.192 38.487 -0.348 0.000 1.259 61 N HN -0.280 7.623 8.380 -0.632 0.097 0.438 62 Y N -0.013 120.298 120.300 0.017 0.000 2.030 62 Y HA -0.321 4.539 4.550 0.517 0.000 0.274 62 Y C 0.908 176.839 175.900 0.051 0.000 1.153 62 Y CA 1.781 60.040 58.100 0.265 0.000 1.115 62 Y CB -0.017 38.751 38.460 0.513 0.000 0.969 62 Y HN -0.415 7.693 8.280 -0.286 0.000 0.488 63 V N -6.800 113.095 119.914 -0.032 0.000 3.003 63 V HA 0.085 4.279 4.120 -0.216 -0.204 0.305 63 V C -1.235 174.823 176.094 -0.061 0.000 1.078 63 V CA -1.237 60.939 62.300 -0.207 0.000 1.083 63 V CB 0.998 32.571 31.823 -0.417 0.000 1.039 63 V HN -0.792 7.344 8.190 -0.089 0.000 0.481 64 A N 2.526 125.327 122.820 -0.032 0.000 2.479 64 A HA 0.466 4.846 4.320 0.101 0.000 0.296 64 A C -1.607 176.006 177.584 0.047 0.000 1.121 64 A CA -1.745 50.316 52.037 0.042 0.000 0.743 64 A CB 3.158 22.164 19.000 0.010 0.000 1.323 64 A HN 0.766 8.750 8.150 -0.084 0.115 0.415 65 K N -0.210 120.227 120.400 0.061 0.000 2.258 65 K HA -0.150 4.188 4.320 0.030 0.000 0.264 65 K C 0.376 176.976 176.600 -0.000 0.000 1.007 65 K CA 0.465 56.768 56.287 0.026 0.000 0.941 65 K CB 0.173 32.678 32.500 0.008 0.000 0.966 65 K HN 0.291 8.587 8.250 0.076 0.000 0.480 66 L N 1.934 123.150 121.223 -0.012 0.000 2.189 66 L HA -0.368 3.959 4.340 -0.022 0.000 0.214 66 L C 0.760 177.621 176.870 -0.015 0.000 1.097 66 L CA 2.254 57.083 54.840 -0.018 0.000 0.764 66 L CB -0.080 41.967 42.059 -0.021 0.000 0.900 66 L HN 0.081 8.303 8.230 -0.013 0.000 0.436 67 N N -2.462 116.230 118.700 -0.013 0.000 2.187 67 N HA -0.064 4.669 4.740 -0.011 0.000 0.191 67 N C 0.153 175.660 175.510 -0.005 0.000 1.057 67 N CA 1.230 54.274 53.050 -0.010 0.000 0.913 67 N CB 0.133 38.613 38.487 -0.013 0.000 1.089 67 N HN -0.066 8.273 8.380 -0.014 0.033 0.472 68 T N 0.000 114.554 114.554 0.000 0.000 3.816 68 T HA 0.000 4.354 4.350 0.006 0.000 0.228 68 T CA 0.000 62.105 62.100 0.008 0.000 1.349 68 T CB 0.000 68.872 68.868 0.007 0.000 0.612 68 T HN 0.000 8.239 8.240 -0.001 0.000 0.658