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 1w1f_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 4.320 4.340 -0.033 0.000 0.214 9 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 9 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 9 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 10 G N 1.777 110.539 108.800 -0.063 0.000 3.448 10 G HA2 -0.237 3.699 3.960 -0.040 0.000 0.685 10 G HA3 -0.237 3.899 3.960 -0.063 -0.214 0.685 10 G C -2.191 172.661 174.900 -0.081 0.000 1.151 10 G CA -0.441 44.623 45.100 -0.061 0.000 1.023 10 G HN -0.335 7.907 8.290 -0.079 0.000 0.499 11 D N 1.170 121.501 120.400 -0.115 0.000 2.217 11 D HA 0.331 4.906 4.640 -0.109 0.000 0.248 11 D C -1.163 175.078 176.300 -0.098 0.000 1.008 11 D CA -0.711 53.210 54.000 -0.131 0.000 0.914 11 D CB 3.089 43.758 40.800 -0.220 0.000 1.182 11 D HN -0.233 8.060 8.370 -0.129 0.000 0.451 12 I N 2.487 123.009 120.570 -0.080 0.000 2.354 12 I HA 0.414 4.676 4.170 -0.044 -0.119 0.292 12 I C -1.556 174.528 176.117 -0.054 0.000 0.989 12 I CA -1.025 60.243 61.300 -0.053 0.000 1.188 12 I CB 2.227 40.204 38.000 -0.038 0.000 1.342 12 I HN 0.233 8.393 8.210 -0.082 0.000 0.457 13 V N 6.921 126.810 119.914 -0.042 0.000 2.914 13 V HA 0.963 5.187 4.120 -0.031 -0.122 0.314 13 V C -2.657 173.413 176.094 -0.039 0.000 1.084 13 V CA -3.242 59.038 62.300 -0.033 0.000 0.963 13 V CB 3.127 34.947 31.823 -0.004 0.000 1.025 13 V HN 1.215 9.265 8.190 -0.038 0.117 0.432 14 V N 2.516 122.411 119.914 -0.031 0.000 2.459 14 V HA 0.545 4.739 4.120 -0.023 -0.088 0.295 14 V C -1.555 174.522 176.094 -0.028 0.000 1.029 14 V CA -3.529 58.756 62.300 -0.023 0.000 0.874 14 V CB 3.695 35.513 31.823 -0.008 0.000 0.985 14 V HN 0.986 9.049 8.190 -0.021 0.115 0.438 15 A N 8.420 131.232 122.820 -0.013 0.000 2.537 15 A HA -0.063 4.201 4.320 -0.092 0.000 0.260 15 A C -0.665 176.983 177.584 0.106 0.000 1.082 15 A CA 0.866 52.941 52.037 0.063 0.000 0.765 15 A CB -0.261 18.924 19.000 0.308 0.000 1.019 15 A HN 1.184 9.214 8.150 0.005 0.123 0.507 16 L N 3.440 124.742 121.223 0.132 0.000 2.307 16 L HA -0.067 4.237 4.340 -0.060 0.000 0.211 16 L C -0.312 176.471 176.870 -0.146 0.000 1.099 16 L CA 1.575 56.432 54.840 0.029 0.000 0.816 16 L CB 0.699 42.846 42.059 0.147 0.000 0.952 16 L HN -0.168 8.159 8.230 0.160 0.000 0.455 17 Y N -4.708 115.719 120.300 0.212 0.000 2.492 17 Y HA 0.263 4.885 4.550 0.120 0.000 0.346 17 Y C -2.233 173.884 175.900 0.363 0.000 0.997 17 Y CA -3.181 55.045 58.100 0.209 0.000 1.025 17 Y CB 2.526 41.031 38.460 0.076 0.000 1.263 17 Y HN -0.787 7.817 8.280 0.540 0.000 0.454 18 P HA -0.088 4.646 4.420 0.139 -0.230 0.268 18 P C -2.196 175.105 177.300 0.001 0.000 1.205 18 P CA -0.001 63.183 63.100 0.140 0.000 0.771 18 P CB 0.629 32.373 31.700 0.074 0.000 0.858 19 Y N 3.995 123.962 120.300 -0.554 0.000 2.346 19 Y HA 0.082 4.405 4.550 -0.378 0.000 0.332 19 Y C -2.265 173.365 175.900 -0.450 0.000 0.985 19 Y CA -0.746 56.919 58.100 -0.725 0.000 1.112 19 Y CB 3.802 41.145 38.460 -1.862 0.000 1.170 19 Y HN 1.099 9.025 8.280 -0.387 0.122 0.447 20 D N 7.898 127.976 120.400 -0.536 0.000 2.373 20 D HA 0.048 4.616 4.640 -0.120 0.000 0.227 20 D C -0.034 176.149 176.300 -0.196 0.000 1.091 20 D CA -0.840 53.010 54.000 -0.251 0.000 0.840 20 D CB 0.588 41.269 40.800 -0.200 0.000 1.060 20 D HN 0.198 8.093 8.370 -0.791 0.000 0.502 21 G N 3.926 112.760 108.800 0.056 0.000 2.711 21 G HA2 -0.278 3.771 3.960 0.147 0.000 0.301 21 G HA3 -0.278 4.025 3.960 0.376 -0.117 0.301 21 G C -0.248 174.708 174.900 0.093 0.000 0.524 21 G CA 0.902 46.108 45.100 0.178 0.000 1.327 21 G HN 0.344 8.679 8.290 0.076 0.000 0.244 22 I N 0.428 121.056 120.570 0.097 0.000 3.603 22 I HA 0.000 4.181 4.170 0.018 0.000 0.297 22 I C 0.091 176.347 176.117 0.232 0.000 1.269 22 I CA 0.655 61.993 61.300 0.063 0.000 1.361 22 I CB 0.627 38.593 38.000 -0.057 0.000 1.063 22 I HN -0.151 8.181 8.210 0.203 0.000 0.448 23 H N -0.624 118.515 119.070 0.114 0.000 2.713 23 H HA 0.279 4.855 4.556 0.034 0.000 0.340 23 H C -1.703 173.660 175.328 0.059 0.000 1.271 23 H CA -2.844 53.249 56.048 0.075 0.000 1.306 23 H CB 2.368 32.188 29.762 0.095 0.000 1.839 23 H HN -0.783 7.687 8.280 0.389 0.043 0.627 24 P HA -0.010 4.402 4.420 -0.013 0.000 0.220 24 P C -0.608 176.714 177.300 0.037 0.000 1.152 24 P CA 1.302 64.386 63.100 -0.027 0.000 0.812 24 P CB 0.717 32.347 31.700 -0.117 0.000 0.792 25 D N -3.976 116.469 120.400 0.074 0.000 2.449 25 D HA 0.098 4.781 4.640 0.072 0.000 0.210 25 D C -0.806 175.612 176.300 0.196 0.000 1.094 25 D CA 0.299 54.353 54.000 0.089 0.000 0.846 25 D CB 0.906 41.701 40.800 -0.009 0.000 1.003 25 D HN 0.168 8.593 8.370 0.092 0.000 0.504 26 D N 1.484 122.045 120.400 0.268 0.000 2.412 26 D HA -0.101 4.987 4.640 0.315 -0.259 0.257 26 D C -0.409 176.037 176.300 0.244 0.000 1.217 26 D CA 1.205 55.381 54.000 0.294 0.000 0.897 26 D CB -0.146 40.894 40.800 0.401 0.000 1.132 26 D HN -0.085 8.459 8.370 0.290 0.000 0.493 27 L N 4.389 125.739 121.223 0.212 0.000 2.367 27 L HA 0.130 4.589 4.340 0.198 0.000 0.275 27 L C -1.158 175.874 176.870 0.269 0.000 1.129 27 L CA 0.139 55.114 54.840 0.224 0.000 0.839 27 L CB 1.071 43.262 42.059 0.220 0.000 1.133 27 L HN -0.581 7.783 8.230 0.214 -0.006 0.453 28 S N 4.513 120.351 115.700 0.230 0.000 2.545 28 S HA -0.062 4.584 4.470 0.151 -0.085 0.275 28 S C -0.821 173.881 174.600 0.169 0.000 1.299 28 S CA -0.021 58.267 58.200 0.147 0.000 1.048 28 S CB 1.467 64.725 63.200 0.095 0.000 0.938 28 S HN -0.154 8.272 8.310 0.193 0.000 0.496 29 F N -1.536 118.533 119.950 0.199 0.000 2.588 29 F HA 0.398 4.987 4.527 0.104 0.000 0.310 29 F C -1.914 173.974 175.800 0.147 0.000 1.082 29 F CA -2.483 55.597 58.000 0.134 0.000 0.929 29 F CB 2.557 41.616 39.000 0.098 0.000 1.254 29 F HN -0.449 7.369 8.300 -0.803 0.000 0.455 30 K N 2.031 122.591 120.400 0.266 0.000 2.164 30 K HA 0.280 4.674 4.320 0.123 0.000 0.258 30 K C -0.724 175.997 176.600 0.202 0.000 0.951 30 K CA -1.977 54.411 56.287 0.169 0.000 0.844 30 K CB 3.025 35.583 32.500 0.097 0.000 1.099 30 K HN 0.190 8.601 8.250 0.268 0.000 0.435 31 K N 2.823 123.318 120.400 0.157 0.000 2.580 31 K HA -0.488 4.015 4.320 0.128 -0.107 0.278 31 K C 1.086 177.720 176.600 0.056 0.000 0.960 31 K CA 1.630 57.968 56.287 0.086 0.000 0.988 31 K CB -0.563 31.918 32.500 -0.032 0.000 0.887 31 K HN 0.522 8.903 8.250 0.134 -0.051 0.509 32 G N 1.249 110.066 108.800 0.029 0.000 2.284 32 G HA2 -0.555 3.413 3.960 0.015 0.000 0.261 32 G HA3 -0.555 3.407 3.960 0.004 0.000 0.261 32 G C -0.573 174.352 174.900 0.042 0.000 0.997 32 G CA 0.153 45.265 45.100 0.020 0.000 0.621 32 G HN 0.474 8.772 8.290 0.014 0.000 0.534 33 E N 1.525 121.772 120.200 0.078 0.000 2.349 33 E HA 0.072 4.461 4.350 0.064 0.000 0.265 33 E C -1.338 175.298 176.600 0.060 0.000 1.064 33 E CA -0.389 56.062 56.400 0.085 0.000 0.886 33 E CB 1.899 31.684 29.700 0.142 0.000 1.036 33 E HN -0.123 8.075 8.360 0.105 0.225 0.413 34 K N 2.366 122.792 120.400 0.044 0.000 2.156 34 K HA 0.381 4.803 4.320 0.002 -0.101 0.254 34 K C -0.841 175.766 176.600 0.012 0.000 0.950 34 K CA -0.124 56.172 56.287 0.016 0.000 0.849 34 K CB 2.128 34.635 32.500 0.012 0.000 1.100 34 K HN 0.393 8.672 8.250 0.049 0.000 0.434 35 M N 1.267 120.856 119.600 -0.018 0.000 2.550 35 M HA 0.830 5.529 4.480 0.010 -0.213 0.292 35 M C -2.222 174.068 176.300 -0.017 0.000 1.221 35 M CA -1.101 54.186 55.300 -0.021 0.000 0.873 35 M CB 6.107 38.654 32.600 -0.089 0.000 1.727 35 M HN 1.168 9.318 8.290 -0.031 0.121 0.459 36 K N 2.194 122.594 120.400 0.001 0.000 2.324 36 K HA 0.726 5.192 4.320 -0.020 -0.158 0.253 36 K C -1.722 174.887 176.600 0.016 0.000 0.932 36 K CA -1.892 54.393 56.287 -0.002 0.000 0.799 36 K CB 3.872 36.373 32.500 0.003 0.000 1.154 36 K HN 0.055 8.379 8.250 0.016 -0.065 0.425 37 V N 5.892 125.805 119.914 -0.002 0.000 2.364 37 V HA 0.131 4.471 4.120 0.090 -0.166 0.272 37 V C -0.220 175.885 176.094 0.019 0.000 1.036 37 V CA -1.059 61.261 62.300 0.034 0.000 0.880 37 V CB -0.431 31.385 31.823 -0.012 0.000 0.991 37 V HN 0.851 9.018 8.190 -0.039 0.000 0.460 38 L N 5.973 127.237 121.223 0.068 0.000 2.446 38 L HA 0.146 4.500 4.340 0.023 0.000 0.219 38 L C 0.242 177.146 176.870 0.057 0.000 1.116 38 L CA 0.386 55.259 54.840 0.055 0.000 0.844 38 L CB -0.876 41.230 42.059 0.079 0.000 0.970 38 L HN 0.298 8.593 8.230 0.108 0.000 0.457 39 E N -2.855 117.405 120.200 0.101 0.000 2.352 39 E HA 0.186 4.531 4.350 -0.008 0.000 0.280 39 E C -2.686 173.975 176.600 0.101 0.000 0.930 39 E CA -0.867 55.577 56.400 0.074 0.000 0.765 39 E CB 4.012 33.803 29.700 0.152 0.000 1.219 39 E HN -0.935 7.479 8.360 0.146 0.034 0.434 40 E N 4.041 124.208 120.200 -0.056 0.000 2.179 40 E HA 0.135 4.611 4.350 0.211 0.000 0.275 40 E C -0.964 175.639 176.600 0.006 0.000 0.945 40 E CA -0.993 55.407 56.400 -0.000 0.000 0.792 40 E CB 1.222 30.771 29.700 -0.252 0.000 1.125 40 E HN 0.462 8.745 8.360 -0.127 0.000 0.397 41 H N 5.970 125.303 119.070 0.439 0.000 2.505 41 H HA 0.177 4.893 4.556 0.266 0.000 0.260 41 H C -0.236 175.296 175.328 0.341 0.000 1.168 41 H CA -0.412 55.854 56.048 0.363 0.000 0.945 41 H CB 0.752 30.803 29.762 0.480 0.000 1.800 41 H HN 0.506 9.293 8.280 0.845 0.000 0.586 42 G N 1.251 110.288 108.800 0.395 0.000 2.833 42 G HA2 -0.344 3.786 3.960 0.284 0.000 0.260 42 G HA3 -0.344 3.760 3.960 0.240 0.000 0.260 42 G C 0.138 175.299 174.900 0.434 0.000 1.412 42 G CA 0.670 45.967 45.100 0.329 0.000 0.986 42 G HN -0.248 8.178 8.290 0.335 0.065 0.556 43 E N 4.566 124.956 120.200 0.316 0.000 2.478 43 E HA 0.122 4.564 4.350 0.155 0.000 0.194 43 E C -1.589 174.815 176.600 -0.326 0.000 1.045 43 E CA 0.435 56.913 56.400 0.129 0.000 0.868 43 E CB 0.947 30.746 29.700 0.165 0.000 0.885 43 E HN 0.161 8.710 8.360 0.315 0.000 0.505 44 W N -2.873 118.229 121.300 -0.330 0.000 2.819 44 W HA 0.219 4.136 4.660 -1.238 0.000 0.337 44 W C -1.739 174.327 176.519 -0.756 0.000 1.077 44 W CA -0.687 56.151 57.345 -0.845 0.000 1.226 44 W CB 3.373 32.530 29.460 -0.506 0.000 1.419 44 W HN -0.952 7.370 8.180 0.332 0.058 0.502 45 W N -1.484 119.460 121.300 -0.592 0.000 3.032 45 W HA 0.517 5.234 4.660 0.016 -0.047 0.341 45 W C -2.126 174.141 176.519 -0.420 0.000 1.202 45 W CA -2.034 55.117 57.345 -0.324 0.000 1.132 45 W CB 3.156 32.523 29.460 -0.155 0.000 1.465 45 W HN 0.768 8.145 8.180 -1.339 0.000 0.576 46 K N 0.828 121.434 120.400 0.342 0.000 2.339 46 K HA 0.908 5.645 4.320 0.372 -0.193 0.264 46 K C -1.596 175.148 176.600 0.240 0.000 0.986 46 K CA -1.438 55.087 56.287 0.397 0.000 0.866 46 K CB 2.890 35.727 32.500 0.561 0.000 1.103 46 K HN -0.043 8.494 8.250 0.479 0.000 0.441 47 A N 5.294 128.210 122.820 0.161 0.000 2.468 47 A HA 1.177 5.672 4.320 0.104 -0.112 0.270 47 A C -1.974 175.671 177.584 0.102 0.000 1.217 47 A CA -2.414 49.684 52.037 0.103 0.000 0.908 47 A CB 3.980 23.003 19.000 0.039 0.000 1.423 47 A HN 0.353 8.590 8.150 0.145 0.000 0.459 48 K N -2.902 117.543 120.400 0.074 0.000 2.508 48 K HA 0.804 5.331 4.320 0.101 -0.147 0.260 48 K C -1.691 174.953 176.600 0.073 0.000 0.949 48 K CA -1.704 54.632 56.287 0.081 0.000 0.834 48 K CB 4.614 37.155 32.500 0.070 0.000 1.365 48 K HN 0.027 8.396 8.250 0.052 -0.087 0.437 49 S N 2.590 118.343 115.700 0.088 0.000 2.475 49 S HA 0.280 4.801 4.470 0.085 0.000 0.281 49 S C 0.458 175.096 174.600 0.064 0.000 1.198 49 S CA -1.095 57.158 58.200 0.088 0.000 1.063 49 S CB 1.066 64.335 63.200 0.114 0.000 0.972 49 S HN 0.777 9.091 8.310 0.096 0.053 0.486 50 L N 8.608 129.862 121.223 0.052 0.000 2.456 50 L HA -0.147 4.215 4.340 0.037 0.000 0.224 50 L C 0.408 177.303 176.870 0.041 0.000 1.148 50 L CA 2.278 57.142 54.840 0.040 0.000 0.825 50 L CB 0.171 42.248 42.059 0.030 0.000 0.937 50 L HN 0.289 8.549 8.230 0.051 0.000 0.450 51 L N -0.920 120.333 121.223 0.051 0.000 2.071 51 L HA -0.003 4.360 4.340 0.039 0.000 0.201 51 L C 1.177 178.075 176.870 0.046 0.000 1.076 51 L CA 2.746 57.614 54.840 0.047 0.000 0.755 51 L CB 0.444 42.535 42.059 0.055 0.000 0.915 51 L HN -0.406 7.797 8.230 0.061 0.063 0.445 52 T N -4.054 110.533 114.554 0.055 0.000 3.092 52 T HA 0.038 4.414 4.350 0.043 0.000 0.258 52 T C -0.628 174.103 174.700 0.053 0.000 1.031 52 T CA -1.161 60.970 62.100 0.052 0.000 0.925 52 T CB 0.832 69.734 68.868 0.057 0.000 1.036 52 T HN -0.652 7.627 8.240 0.066 0.000 0.544 53 K N -3.060 117.372 120.400 0.054 0.000 3.020 53 K HA -0.562 3.897 4.320 0.052 -0.108 0.266 53 K C -1.430 175.207 176.600 0.062 0.000 1.067 53 K CA 1.354 57.673 56.287 0.052 0.000 0.780 53 K CB -3.032 29.493 32.500 0.042 0.000 1.220 53 K HN 0.133 8.280 8.250 0.054 0.135 0.483 54 K N -1.812 118.632 120.400 0.074 0.000 2.218 54 K HA -0.087 4.277 4.320 0.073 0.000 0.276 54 K C -1.049 175.611 176.600 0.099 0.000 1.022 54 K CA 0.065 56.401 56.287 0.083 0.000 0.946 54 K CB 1.562 34.117 32.500 0.092 0.000 1.000 54 K HN -0.692 7.564 8.250 0.077 0.040 0.468 55 E N 2.445 122.706 120.200 0.102 0.000 2.256 55 E HA 0.817 5.429 4.350 0.124 -0.188 0.267 55 E C -1.049 175.639 176.600 0.146 0.000 0.892 55 E CA -2.155 54.317 56.400 0.121 0.000 0.775 55 E CB 3.785 33.551 29.700 0.109 0.000 1.207 55 E HN 0.127 8.542 8.360 0.091 0.000 0.420 56 G N 2.078 110.990 108.800 0.186 0.000 2.634 56 G HA2 0.251 4.476 3.960 0.214 0.000 0.309 56 G HA3 0.251 4.354 3.960 0.205 -0.019 0.309 56 G C -2.894 172.216 174.900 0.349 0.000 1.299 56 G CA 0.018 45.256 45.100 0.230 0.000 0.798 56 G HN 0.427 8.827 8.290 0.184 0.000 0.490 57 F N 0.990 121.006 119.950 0.109 0.000 2.408 57 F HA 0.595 5.359 4.527 0.150 -0.147 0.344 57 F C -0.293 175.553 175.800 0.077 0.000 1.112 57 F CA -1.709 56.375 58.000 0.141 0.000 1.096 57 F CB 2.816 41.919 39.000 0.173 0.000 1.129 57 F HN 0.138 8.654 8.300 0.394 0.020 0.486 58 I N -0.456 119.957 120.570 -0.261 0.000 2.608 58 I HA 0.679 4.592 4.170 -0.428 0.000 0.295 58 I C -2.545 172.903 176.117 -1.115 0.000 1.049 58 I CA -3.733 57.257 61.300 -0.517 0.000 1.063 58 I CB 2.899 40.603 38.000 -0.492 0.000 1.248 58 I HN 1.218 9.033 8.210 -0.474 0.111 0.424 59 P HA 0.267 2.646 4.420 -3.402 0.000 0.276 59 P C -0.214 176.198 177.300 -1.480 0.000 1.244 59 P CA -0.692 61.153 63.100 -2.091 0.000 0.801 59 P CB 0.889 31.663 31.700 -1.544 0.000 1.006 60 S N -0.050 114.777 115.700 -1.455 0.000 2.763 60 S HA -0.009 3.572 4.470 -1.481 0.000 0.237 60 S C -0.398 173.967 174.600 -0.393 0.000 0.966 60 S CA -0.505 57.051 58.200 -1.074 0.000 1.017 60 S CB -0.751 62.044 63.200 -0.675 0.000 0.780 60 S HN 0.029 7.421 8.310 -1.530 0.000 0.476 61 N N -1.828 116.699 118.700 -0.289 0.000 2.082 61 N HA 0.064 4.751 4.740 -0.090 0.000 0.228 61 N C -1.300 174.189 175.510 -0.035 0.000 1.341 61 N CA 0.510 53.503 53.050 -0.096 0.000 0.873 61 N CB 0.811 39.251 38.487 -0.078 0.000 1.137 61 N HN -0.005 8.040 8.380 -0.377 0.109 0.505 62 Y N -1.754 118.438 120.300 -0.181 0.000 2.535 62 Y HA 0.053 4.659 4.550 0.093 0.000 0.266 62 Y C -0.951 174.991 175.900 0.069 0.000 1.088 62 Y CA 0.856 58.985 58.100 0.049 0.000 1.285 62 Y CB 1.783 40.373 38.460 0.217 0.000 1.166 62 Y HN -0.722 7.591 8.280 0.056 0.000 0.525 63 V N -6.479 113.442 119.914 0.012 0.000 3.046 63 V HA 0.640 4.952 4.120 0.001 -0.192 0.316 63 V C -1.821 174.290 176.094 0.029 0.000 1.104 63 V CA -3.610 58.655 62.300 -0.058 0.000 1.006 63 V CB 3.611 35.262 31.823 -0.287 0.000 1.058 63 V HN -0.933 7.212 8.190 -0.076 0.000 0.440 64 A N -0.575 122.265 122.820 0.032 0.000 2.588 64 A HA 0.345 4.725 4.320 0.099 0.000 0.309 64 A C -2.328 175.264 177.584 0.014 0.000 1.173 64 A CA -0.615 51.453 52.037 0.053 0.000 0.631 64 A CB 2.129 21.156 19.000 0.046 0.000 1.364 64 A HN -0.139 8.012 8.150 0.002 0.000 0.526 65 K N -0.085 120.315 120.400 0.001 0.000 2.258 65 K HA 0.244 4.548 4.320 -0.027 0.000 0.284 65 K C 0.039 176.631 176.600 -0.013 0.000 1.051 65 K CA -0.552 55.724 56.287 -0.019 0.000 0.923 65 K CB 0.251 32.733 32.500 -0.031 0.000 1.046 65 K HN 0.125 8.379 8.250 0.007 0.000 0.474 66 L N 2.222 123.435 121.223 -0.016 0.000 3.533 66 L HA -0.412 3.921 4.340 -0.013 0.000 0.330 66 L C -0.973 175.891 176.870 -0.010 0.000 1.150 66 L CA 1.843 56.675 54.840 -0.013 0.000 1.275 66 L CB 0.617 42.668 42.059 -0.014 0.000 1.288 66 L HN 0.337 8.555 8.230 -0.020 0.000 0.535 67 N N -3.971 114.722 118.700 -0.011 0.000 2.629 67 N HA -0.092 4.641 4.740 -0.011 0.000 0.371 67 N C -1.463 174.037 175.510 -0.017 0.000 0.554 67 N CA 0.496 53.538 53.050 -0.014 0.000 1.804 67 N CB 0.200 38.676 38.487 -0.018 0.000 1.251 67 N HN 0.122 8.495 8.380 -0.011 0.000 1.948 68 T N 0.000 114.542 114.554 -0.019 0.000 3.816 68 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 68 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 68 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 68 T HN 0.000 8.228 8.240 -0.020 0.000 0.658