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 1pzq_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSAASPAVDI GDRLDELEKA LEALSAEDGH DDVGQRLESL LRRWNSRRAD DATA SEQUENCE APSTSAISED 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.276 117.973 115.700 -0.005 0.000 2.537 2 S HA 0.065 4.531 4.470 -0.006 0.000 0.286 2 S C 0.224 174.820 174.600 -0.007 0.000 1.299 2 S CA -0.336 57.861 58.200 -0.006 0.000 1.067 2 S CB 0.915 64.112 63.200 -0.006 0.000 0.864 2 S HN -0.283 8.024 8.310 -0.004 0.000 0.494 3 A N 4.885 127.700 122.820 -0.008 0.000 2.520 3 A HA -0.072 4.243 4.320 -0.009 0.000 0.245 3 A C -0.862 176.715 177.584 -0.010 0.000 1.072 3 A CA 0.488 52.519 52.037 -0.009 0.000 0.761 3 A CB 0.133 19.127 19.000 -0.010 0.000 1.004 3 A HN 0.541 8.687 8.150 -0.008 0.000 0.499 4 A N 2.526 125.340 122.820 -0.011 0.000 5.993 4 A HA 0.069 4.381 4.320 -0.014 0.000 0.146 4 A C -1.382 176.195 177.584 -0.013 0.000 0.931 4 A CA -0.449 51.581 52.037 -0.012 0.000 1.254 4 A CB -0.069 18.925 19.000 -0.010 0.000 2.393 4 A HN -0.107 8.037 8.150 -0.010 0.000 1.132 5 S N 0.003 115.696 115.700 -0.011 0.000 3.153 5 S HA -0.067 4.398 4.470 -0.009 0.000 0.856 5 S C -1.993 172.598 174.600 -0.015 0.000 1.042 5 S CA -0.136 58.057 58.200 -0.011 0.000 1.234 5 S CB -0.335 62.860 63.200 -0.009 0.000 0.879 5 S HN 0.053 8.357 8.310 -0.010 0.000 0.260 6 P HA -0.032 4.370 4.420 -0.030 0.000 0.317 6 P C -1.161 176.125 177.300 -0.024 0.000 1.316 6 P CA -0.253 62.834 63.100 -0.023 0.000 0.744 6 P CB 0.422 32.110 31.700 -0.020 0.000 1.521 7 A N -4.187 118.614 122.820 -0.032 0.000 2.715 7 A HA -0.193 4.100 4.320 -0.044 0.000 0.301 7 A C 0.593 178.160 177.584 -0.028 0.000 1.515 7 A CA 0.744 52.763 52.037 -0.030 0.000 0.816 7 A CB -1.074 17.919 19.000 -0.011 0.000 1.004 7 A HN 0.020 8.146 8.150 -0.040 0.000 0.483 8 V N -0.029 119.863 119.914 -0.036 0.000 2.159 8 V HA -0.276 3.831 4.120 -0.023 0.000 0.296 8 V C -0.776 175.298 176.094 -0.034 0.000 1.762 8 V CA 0.791 63.072 62.300 -0.031 0.000 1.708 8 V CB -1.227 30.577 31.823 -0.032 0.000 1.484 8 V HN -0.089 8.056 8.190 -0.043 0.019 0.512 9 D N -0.110 120.272 120.400 -0.029 0.000 2.653 9 D HA -0.390 4.239 4.640 -0.018 0.000 0.184 9 D C 0.806 177.080 176.300 -0.044 0.000 0.993 9 D CA 2.732 56.715 54.000 -0.027 0.000 1.027 9 D CB -0.839 39.947 40.800 -0.023 0.000 1.089 9 D HN 0.441 8.709 8.370 -0.024 0.087 0.447 10 I N -3.213 117.318 120.570 -0.066 0.000 4.172 10 I HA -0.444 3.649 4.170 -0.129 0.000 0.099 10 I C 0.307 176.360 176.117 -0.107 0.000 0.511 10 I CA 2.278 63.512 61.300 -0.111 0.000 1.179 10 I CB -0.700 37.216 38.000 -0.140 0.000 1.046 10 I HN -0.012 8.098 8.210 -0.060 0.064 0.184 11 G N -2.144 106.613 108.800 -0.071 0.000 2.448 11 G HA2 -0.335 3.583 3.960 -0.070 0.000 0.218 11 G HA3 -0.335 3.600 3.960 -0.042 0.000 0.218 11 G C 0.317 175.185 174.900 -0.053 0.000 1.135 11 G CA 1.887 46.952 45.100 -0.059 0.000 0.784 11 G HN 0.144 8.264 8.290 -0.056 0.136 0.543 12 D N 1.519 121.890 120.400 -0.048 0.000 2.104 12 D HA -0.305 4.314 4.640 -0.034 0.000 0.194 12 D C 2.046 178.317 176.300 -0.048 0.000 0.994 12 D CA 3.313 57.289 54.000 -0.041 0.000 0.830 12 D CB -0.189 40.589 40.800 -0.036 0.000 0.959 12 D HN -0.578 7.740 8.370 -0.048 0.023 0.452 13 R N -1.385 119.079 120.500 -0.060 0.000 2.075 13 R HA -0.207 4.101 4.340 -0.053 0.000 0.232 13 R C 2.669 178.928 176.300 -0.068 0.000 1.126 13 R CA 2.970 59.031 56.100 -0.064 0.000 0.963 13 R CB -0.105 30.148 30.300 -0.078 0.000 0.858 13 R HN -0.086 8.144 8.270 -0.066 0.000 0.435 14 L N -0.354 120.821 121.223 -0.080 0.000 2.042 14 L HA -0.458 3.833 4.340 -0.081 0.000 0.210 14 L C 1.941 178.779 176.870 -0.053 0.000 1.076 14 L CA 3.387 58.181 54.840 -0.076 0.000 0.749 14 L CB -0.573 41.434 42.059 -0.087 0.000 0.893 14 L HN -0.534 7.642 8.230 -0.089 0.000 0.432 15 D N -0.973 119.400 120.400 -0.045 0.000 2.097 15 D HA -0.329 4.293 4.640 -0.030 0.000 0.195 15 D C 2.277 178.557 176.300 -0.033 0.000 0.989 15 D CA 4.011 57.991 54.000 -0.034 0.000 0.827 15 D CB 0.090 40.873 40.800 -0.029 0.000 0.966 15 D HN 0.234 8.467 8.370 -0.049 0.108 0.456 16 E N 0.185 120.363 120.200 -0.036 0.000 2.110 16 E HA -0.310 4.021 4.350 -0.031 0.000 0.193 16 E C 2.831 179.407 176.600 -0.039 0.000 0.988 16 E CA 2.612 58.991 56.400 -0.035 0.000 0.804 16 E CB -0.020 29.659 29.700 -0.035 0.000 0.745 16 E HN -0.400 7.936 8.360 -0.039 0.000 0.458 17 L N -0.703 120.494 121.223 -0.044 0.000 2.046 17 L HA -0.406 3.905 4.340 -0.048 0.000 0.208 17 L C 1.838 178.682 176.870 -0.042 0.000 1.077 17 L CA 3.109 57.921 54.840 -0.046 0.000 0.747 17 L CB 0.017 42.045 42.059 -0.052 0.000 0.896 17 L HN 0.397 8.482 8.230 -0.047 0.117 0.432 18 E N -0.601 119.577 120.200 -0.037 0.000 2.031 18 E HA -0.395 3.938 4.350 -0.029 0.000 0.193 18 E C 2.295 178.878 176.600 -0.029 0.000 0.994 18 E CA 2.853 59.235 56.400 -0.030 0.000 0.800 18 E CB -0.461 29.224 29.700 -0.024 0.000 0.752 18 E HN -0.190 8.147 8.360 -0.038 0.000 0.447 19 K N -2.054 118.329 120.400 -0.028 0.000 2.113 19 K HA -0.339 3.968 4.320 -0.021 0.000 0.208 19 K C 2.529 179.111 176.600 -0.031 0.000 1.047 19 K CA 2.563 58.835 56.287 -0.025 0.000 0.928 19 K CB -0.700 31.786 32.500 -0.024 0.000 0.716 19 K HN -0.063 8.169 8.250 -0.028 0.000 0.446 20 A N -0.981 121.815 122.820 -0.040 0.000 1.855 20 A HA -0.168 4.124 4.320 -0.048 0.000 0.215 20 A C 2.424 179.969 177.584 -0.064 0.000 1.191 20 A CA 2.796 54.802 52.037 -0.052 0.000 0.613 20 A CB -0.632 18.332 19.000 -0.059 0.000 0.829 20 A HN -0.416 7.601 8.150 -0.039 0.109 0.442 21 L N -2.038 119.149 121.223 -0.059 0.000 2.191 21 L HA -0.418 3.866 4.340 -0.092 0.000 0.212 21 L C 2.426 179.275 176.870 -0.035 0.000 1.103 21 L CA 3.088 57.892 54.840 -0.058 0.000 0.769 21 L CB -0.838 41.198 42.059 -0.039 0.000 0.908 21 L HN -0.224 7.975 8.230 -0.051 0.000 0.438 22 E N -2.082 118.102 120.200 -0.026 0.000 2.130 22 E HA -0.338 4.008 4.350 -0.008 0.000 0.196 22 E C 1.831 178.424 176.600 -0.011 0.000 0.998 22 E CA 2.846 59.238 56.400 -0.014 0.000 0.806 22 E CB -0.677 29.015 29.700 -0.013 0.000 0.738 22 E HN 0.107 8.330 8.360 -0.030 0.120 0.459 23 A N -3.075 119.732 122.820 -0.022 0.000 1.984 23 A HA -0.056 4.262 4.320 -0.003 0.000 0.214 23 A C 1.139 178.713 177.584 -0.016 0.000 1.173 23 A CA 1.785 53.812 52.037 -0.016 0.000 0.673 23 A CB 0.596 19.582 19.000 -0.023 0.000 0.830 23 A HN -0.419 7.595 8.150 -0.032 0.117 0.453 24 L N -1.903 119.283 121.223 -0.062 0.000 2.629 24 L HA 0.130 4.417 4.340 -0.089 0.000 0.230 24 L C -0.778 176.100 176.870 0.013 0.000 1.151 24 L CA -1.053 53.707 54.840 -0.134 0.000 0.924 24 L CB 0.658 42.501 42.059 -0.361 0.000 1.137 24 L HN -0.215 7.884 8.230 -0.072 0.088 0.457 25 S N -0.446 115.275 115.700 0.035 0.000 2.870 25 S HA -0.235 4.248 4.470 0.045 0.015 0.334 25 S C 0.079 174.743 174.600 0.106 0.000 1.115 25 S CA 0.421 58.655 58.200 0.057 0.000 1.570 25 S CB -1.166 62.053 63.200 0.031 0.000 1.405 25 S HN -0.360 7.854 8.310 0.012 0.103 0.605 26 A N 4.326 127.245 122.820 0.165 0.000 2.704 26 A HA -0.332 4.074 4.320 0.145 0.000 0.299 26 A C 0.191 177.832 177.584 0.096 0.000 1.507 26 A CA 1.230 53.344 52.037 0.129 0.000 0.776 26 A CB -1.715 17.318 19.000 0.056 0.000 1.027 26 A HN 0.208 8.453 8.150 0.174 0.009 0.475 27 E N -2.051 118.287 120.200 0.231 0.000 2.110 27 E HA -0.194 4.201 4.350 0.074 0.000 0.193 27 E C 0.244 176.795 176.600 -0.083 0.000 0.988 27 E CA 2.083 58.548 56.400 0.108 0.000 0.804 27 E CB 0.447 30.306 29.700 0.265 0.000 0.745 27 E HN -0.317 8.384 8.360 0.581 0.008 0.458 28 D N -1.973 118.199 120.400 -0.380 0.000 3.285 28 D HA 0.038 4.566 4.640 -0.186 0.000 0.273 28 D C -0.767 175.285 176.300 -0.413 0.000 1.295 28 D CA 0.095 53.886 54.000 -0.349 0.000 0.762 28 D CB -0.254 40.376 40.800 -0.284 0.000 1.379 28 D HN -0.567 7.370 8.370 -0.696 0.015 0.612 29 G N 0.459 109.104 108.800 -0.259 0.000 2.333 29 G HA2 -0.349 3.561 3.960 -0.082 0.000 0.296 29 G HA3 -0.349 3.537 3.960 -0.122 0.000 0.296 29 G C 0.687 175.495 174.900 -0.152 0.000 1.059 29 G CA 0.534 45.541 45.100 -0.154 0.000 1.050 29 G HN 0.191 8.371 8.290 -0.184 0.000 0.508 30 H N 0.446 119.516 119.070 -0.000 0.000 3.068 30 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 30 H C 0.017 175.346 175.328 0.000 0.000 1.135 30 H CA -1.190 54.858 56.048 -0.000 0.000 1.207 30 H CB -2.348 27.414 29.762 -0.001 0.000 1.307 30 H HN 0.227 8.442 8.280 -0.110 0.000 0.624 31 D N 0.687 121.131 120.400 0.074 0.000 2.228 31 D HA -0.346 4.324 4.640 0.050 0.000 0.203 31 D C 1.328 177.660 176.300 0.053 0.000 0.988 31 D CA 3.792 57.822 54.000 0.050 0.000 0.864 31 D CB -0.373 40.442 40.800 0.024 0.000 0.928 31 D HN -0.045 8.204 8.370 0.030 0.139 0.469 32 D N -0.143 120.297 120.400 0.066 0.000 2.123 32 D HA -0.241 4.421 4.640 0.037 0.000 0.196 32 D C 2.243 178.568 176.300 0.042 0.000 0.992 32 D CA 2.953 56.984 54.000 0.052 0.000 0.833 32 D CB -0.550 40.287 40.800 0.063 0.000 0.954 32 D HN -0.161 8.221 8.370 0.080 0.036 0.455 33 V N -1.282 118.662 119.914 0.050 0.000 2.490 33 V HA -0.354 3.768 4.120 0.003 0.000 0.250 33 V C 1.945 178.050 176.094 0.018 0.000 1.061 33 V CA 4.268 66.578 62.300 0.018 0.000 1.064 33 V CB -0.324 31.496 31.823 -0.005 0.000 0.670 33 V HN -0.157 7.980 8.190 0.087 0.105 0.461 34 G N -1.305 107.514 108.800 0.031 0.000 2.404 34 G HA2 -0.257 3.716 3.960 0.021 0.000 0.215 34 G HA3 -0.257 3.735 3.960 0.029 -0.014 0.215 34 G C 0.871 175.784 174.900 0.022 0.000 1.174 34 G CA 2.000 47.115 45.100 0.025 0.000 0.780 34 G HN -0.621 7.554 8.290 0.045 0.142 0.537 35 Q N 1.327 121.140 119.800 0.023 0.000 2.124 35 Q HA -0.351 4.002 4.340 0.021 0.000 0.202 35 Q C 2.471 178.482 176.000 0.018 0.000 0.977 35 Q CA 2.555 58.370 55.803 0.020 0.000 0.850 35 Q CB -0.420 28.330 28.738 0.020 0.000 0.901 35 Q HN -0.122 8.164 8.270 0.026 0.000 0.429 36 R N 0.393 120.902 120.500 0.015 0.000 2.061 36 R HA -0.155 4.191 4.340 0.011 0.000 0.230 36 R C 2.477 178.781 176.300 0.007 0.000 1.140 36 R CA 1.645 57.750 56.100 0.009 0.000 0.940 36 R CB -0.702 29.599 30.300 0.001 0.000 0.839 36 R HN -0.321 7.946 8.270 0.016 0.012 0.429 37 L N -0.138 121.088 121.223 0.004 0.000 2.081 37 L HA -0.380 3.954 4.340 -0.010 0.000 0.212 37 L C 2.083 178.963 176.870 0.017 0.000 1.080 37 L CA 3.223 58.064 54.840 0.002 0.000 0.754 37 L CB -0.246 41.813 42.059 0.001 0.000 0.893 37 L HN 0.291 8.415 8.230 0.004 0.108 0.433 38 E N -1.287 118.927 120.200 0.023 0.000 2.046 38 E HA -0.329 4.044 4.350 0.038 0.000 0.190 38 E C 2.277 178.902 176.600 0.041 0.000 0.982 38 E CA 3.249 59.669 56.400 0.033 0.000 0.800 38 E CB 0.123 29.840 29.700 0.028 0.000 0.756 38 E HN 0.280 8.533 8.360 0.020 0.119 0.449 39 S N 0.842 116.562 115.700 0.034 0.000 2.370 39 S HA -0.315 4.179 4.470 0.040 0.000 0.226 39 S C 2.430 177.062 174.600 0.054 0.000 1.033 39 S CA 3.549 61.773 58.200 0.039 0.000 1.011 39 S CB -0.178 63.038 63.200 0.028 0.000 0.852 39 S HN 0.064 8.276 8.310 0.027 0.114 0.457 40 L N 1.456 122.706 121.223 0.045 0.000 2.046 40 L HA -0.316 4.057 4.340 0.056 0.000 0.208 40 L C 2.488 179.431 176.870 0.122 0.000 1.077 40 L CA 2.611 57.482 54.840 0.052 0.000 0.747 40 L CB -0.552 41.506 42.059 -0.003 0.000 0.896 40 L HN 0.233 8.473 8.230 0.030 0.008 0.432 41 L N -1.258 120.037 121.223 0.119 0.000 2.072 41 L HA -0.284 4.251 4.340 0.325 0.000 0.205 41 L C 1.877 178.862 176.870 0.192 0.000 1.079 41 L CA 2.900 57.862 54.840 0.203 0.000 0.752 41 L CB -0.775 41.366 42.059 0.138 0.000 0.906 41 L HN -0.662 7.538 8.230 0.075 0.075 0.436 42 R N -0.858 119.710 120.500 0.114 0.000 2.081 42 R HA -0.335 4.043 4.340 0.064 0.000 0.235 42 R C 2.735 179.084 176.300 0.083 0.000 1.131 42 R CA 3.020 59.167 56.100 0.078 0.000 0.960 42 R CB -0.879 29.452 30.300 0.052 0.000 0.856 42 R HN 0.449 8.776 8.270 0.094 0.000 0.436 43 R N -1.603 118.963 120.500 0.110 0.000 2.090 43 R HA -0.173 4.209 4.340 0.070 0.000 0.228 43 R C 2.119 178.523 176.300 0.172 0.000 1.110 43 R CA 2.019 58.186 56.100 0.112 0.000 0.973 43 R CB -0.721 29.643 30.300 0.107 0.000 0.869 43 R HN -0.102 8.236 8.270 0.112 0.000 0.440 44 W N 1.180 122.480 121.300 0.000 0.000 2.333 44 W HA -0.363 4.297 4.660 -0.000 0.000 0.316 44 W C 1.301 177.820 176.519 0.000 0.000 1.215 44 W CA 2.649 59.994 57.345 -0.000 0.000 1.278 44 W CB 0.091 29.551 29.460 -0.000 0.000 1.154 44 W HN 0.236 8.418 8.180 0.337 0.200 0.486 45 N N -1.491 117.138 118.700 -0.117 0.000 2.142 45 N HA -0.382 4.071 4.740 -0.479 0.000 0.186 45 N C 2.199 177.597 175.510 -0.187 0.000 1.023 45 N CA 3.402 56.301 53.050 -0.251 0.000 0.852 45 N CB -0.582 37.852 38.487 -0.089 0.000 0.998 45 N HN 0.248 8.584 8.380 0.112 0.110 0.424 46 S N 1.389 117.039 115.700 -0.084 0.000 2.374 46 S HA -0.399 4.035 4.470 -0.059 0.000 0.227 46 S C 1.987 176.534 174.600 -0.089 0.000 1.037 46 S CA 3.736 61.900 58.200 -0.061 0.000 1.024 46 S CB -0.007 63.184 63.200 -0.016 0.000 0.861 46 S HN 0.014 8.306 8.310 -0.030 0.000 0.456 47 R N -0.652 119.785 120.500 -0.105 0.000 2.096 47 R HA -0.261 4.038 4.340 -0.068 0.000 0.235 47 R C 2.275 178.461 176.300 -0.189 0.000 1.127 47 R CA 2.753 58.784 56.100 -0.114 0.000 0.968 47 R CB -0.113 30.144 30.300 -0.073 0.000 0.861 47 R HN -0.478 7.737 8.270 -0.085 0.004 0.440 48 R N -1.504 118.805 120.500 -0.319 0.000 2.083 48 R HA -0.310 3.830 4.340 -0.333 0.000 0.237 48 R C 1.982 178.171 176.300 -0.186 0.000 1.137 48 R CA 2.711 58.615 56.100 -0.326 0.000 0.951 48 R CB -0.282 29.758 30.300 -0.434 0.000 0.851 48 R HN -0.622 7.308 8.270 -0.388 0.107 0.434 49 A N -1.690 121.041 122.820 -0.149 0.000 1.902 49 A HA -0.240 4.025 4.320 -0.091 0.000 0.217 49 A C -0.242 177.296 177.584 -0.076 0.000 1.181 49 A CA 1.907 53.886 52.037 -0.096 0.000 0.623 49 A CB -0.142 18.813 19.000 -0.076 0.000 0.818 49 A HN -0.209 7.842 8.150 -0.164 0.000 0.443 50 D N -0.489 119.866 120.400 -0.075 0.000 2.380 50 D HA -0.238 4.376 4.640 -0.043 0.000 0.270 50 D C -1.620 174.648 176.300 -0.053 0.000 1.363 50 D CA 1.076 55.043 54.000 -0.054 0.000 1.057 50 D CB -1.181 39.592 40.800 -0.045 0.000 1.096 50 D HN -0.649 7.579 8.370 -0.088 0.089 0.524 51 A N 5.760 128.553 122.820 -0.044 0.000 2.560 51 A HA 0.181 4.482 4.320 -0.033 0.000 0.300 51 A C -2.916 174.650 177.584 -0.030 0.000 1.062 51 A CA -1.316 50.698 52.037 -0.038 0.000 0.767 51 A CB 1.345 20.316 19.000 -0.048 0.000 1.288 51 A HN -0.632 7.494 8.150 -0.041 0.000 0.396 52 P HA 0.112 4.521 4.420 -0.018 0.000 0.268 52 P C -0.363 176.926 177.300 -0.019 0.000 1.204 52 P CA -0.726 62.362 63.100 -0.018 0.000 0.768 52 P CB 0.504 32.195 31.700 -0.014 0.000 0.842 53 S N 2.053 117.743 115.700 -0.017 0.000 2.558 53 S HA -0.135 4.324 4.470 -0.019 0.000 0.288 53 S C -0.197 174.395 174.600 -0.014 0.000 1.318 53 S CA 0.994 59.184 58.200 -0.016 0.000 1.056 53 S CB 0.838 64.030 63.200 -0.014 0.000 0.853 53 S HN 0.135 8.435 8.310 -0.016 0.000 0.505 54 T N 1.827 116.373 114.554 -0.013 0.000 3.607 54 T HA 0.012 4.357 4.350 -0.009 0.000 0.295 54 T C -0.099 174.595 174.700 -0.010 0.000 0.884 54 T CA 0.743 62.837 62.100 -0.011 0.000 1.041 54 T CB 0.075 68.937 68.868 -0.011 0.000 1.172 54 T HN 0.270 8.501 8.240 -0.015 0.000 0.536 55 S N 0.721 116.414 115.700 -0.012 0.000 3.324 55 S HA -0.022 4.442 4.470 -0.009 0.000 0.229 55 S C -1.480 173.112 174.600 -0.013 0.000 1.043 55 S CA 0.974 59.167 58.200 -0.011 0.000 1.107 55 S CB 0.688 63.883 63.200 -0.009 0.000 1.057 55 S HN 0.026 8.327 8.310 -0.014 0.000 0.418 56 A N 2.848 125.658 122.820 -0.016 0.000 2.745 56 A HA -0.216 4.090 4.320 -0.023 0.000 0.296 56 A C -0.650 176.925 177.584 -0.016 0.000 1.500 56 A CA 0.290 52.315 52.037 -0.020 0.000 0.766 56 A CB -0.796 18.190 19.000 -0.022 0.000 1.030 56 A HN 0.094 8.235 8.150 -0.016 0.000 0.489 57 I N -1.675 118.887 120.570 -0.012 0.000 2.683 57 I HA -0.150 4.015 4.170 -0.008 0.000 0.286 57 I C 0.716 176.828 176.117 -0.009 0.000 1.175 57 I CA -0.258 61.037 61.300 -0.009 0.000 1.429 57 I CB -0.413 37.584 38.000 -0.006 0.000 1.371 57 I HN -0.301 7.897 8.210 -0.012 0.005 0.569 58 S N 6.881 122.577 115.700 -0.007 0.000 2.549 58 S HA -0.039 4.426 4.470 -0.008 0.000 0.286 58 S C -0.399 174.200 174.600 -0.001 0.000 1.314 58 S CA 0.379 58.575 58.200 -0.005 0.000 1.062 58 S CB 0.559 63.757 63.200 -0.004 0.000 0.865 58 S HN -0.067 8.239 8.310 -0.006 0.000 0.498 59 E N 3.128 123.329 120.200 0.001 0.000 2.415 59 E HA -0.158 4.195 4.350 0.006 0.000 0.263 59 E C -0.034 176.570 176.600 0.008 0.000 0.995 59 E CA -0.011 56.393 56.400 0.007 0.000 0.915 59 E CB 0.639 30.347 29.700 0.013 0.000 0.951 59 E HN 0.026 8.386 8.360 -0.001 0.000 0.449 60 D N 0.000 120.405 120.400 0.008 0.000 6.856 60 D HA 0.000 4.644 4.640 0.006 0.000 0.175 60 D CA 0.000 54.005 54.000 0.008 0.000 0.868 60 D CB 0.000 40.804 40.800 0.007 0.000 0.688 60 D HN 0.000 8.375 8.370 0.009 0.000 0.683