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 1cop_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS NKKTTA 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 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 1.640 121.831 120.200 -0.014 0.000 2.830 2 E HA 0.172 4.507 4.350 -0.025 0.000 0.333 2 E C -2.074 174.506 176.600 -0.033 0.000 0.974 2 E CA 0.709 57.096 56.400 -0.020 0.000 0.819 2 E CB 3.005 32.701 29.700 -0.007 0.000 1.293 2 E HN 0.122 8.474 8.360 -0.013 0.000 0.419 3 Q N 3.655 123.420 119.800 -0.058 0.000 2.307 3 Q HA -0.034 4.272 4.340 -0.057 0.000 0.261 3 Q C -1.247 174.694 176.000 -0.098 0.000 1.051 3 Q CA 0.152 55.904 55.803 -0.085 0.000 0.911 3 Q CB 0.664 29.317 28.738 -0.141 0.000 1.227 3 Q HN 0.107 8.339 8.270 -0.064 0.000 0.418 4 R N 3.975 124.435 120.500 -0.067 0.000 2.265 4 R HA 0.513 4.964 4.340 -0.065 -0.150 0.328 4 R C -0.723 175.541 176.300 -0.061 0.000 0.969 4 R CA -1.708 54.356 56.100 -0.060 0.000 0.832 4 R CB 0.527 30.802 30.300 -0.041 0.000 1.139 4 R HN 0.118 8.359 8.270 -0.049 0.000 0.457 5 I N 5.352 125.881 120.570 -0.067 0.000 2.827 5 I HA 0.255 4.422 4.170 -0.005 0.000 0.298 5 I C -1.147 174.988 176.117 0.031 0.000 1.235 5 I CA -1.799 59.488 61.300 -0.021 0.000 1.021 5 I CB 4.933 42.910 38.000 -0.039 0.000 1.259 5 I HN 0.561 8.721 8.210 -0.083 0.000 0.427 6 T N 4.090 118.688 114.554 0.074 0.000 2.900 6 T HA -0.033 4.439 4.350 0.203 0.000 0.307 6 T C 0.892 175.682 174.700 0.151 0.000 1.065 6 T CA 0.661 62.847 62.100 0.143 0.000 1.105 6 T CB 0.485 69.436 68.868 0.138 0.000 0.979 6 T HN 0.496 8.773 8.240 0.061 0.000 0.544 7 L N 3.798 125.109 121.223 0.146 0.000 2.191 7 L HA -0.254 4.180 4.340 0.157 0.000 0.212 7 L C 0.991 177.930 176.870 0.116 0.000 1.103 7 L CA 3.359 58.273 54.840 0.123 0.000 0.769 7 L CB -0.071 42.028 42.059 0.066 0.000 0.908 7 L HN -0.005 8.323 8.230 0.164 0.000 0.438 8 K N -4.327 116.143 120.400 0.116 0.000 2.262 8 K HA -0.191 4.176 4.320 0.078 0.000 0.200 8 K C 0.778 177.453 176.600 0.126 0.000 1.049 8 K CA 2.750 59.097 56.287 0.100 0.000 0.979 8 K CB -0.841 31.714 32.500 0.091 0.000 0.773 8 K HN 0.200 8.492 8.250 0.126 0.035 0.474 9 D N 0.238 120.734 120.400 0.160 0.000 2.249 9 D HA -0.129 4.618 4.640 0.177 0.000 0.205 9 D C 1.846 178.367 176.300 0.368 0.000 0.962 9 D CA 2.919 57.047 54.000 0.212 0.000 0.860 9 D CB -0.199 40.711 40.800 0.184 0.000 0.955 9 D HN -0.773 7.581 8.370 0.152 0.108 0.505 10 Y N 1.113 121.491 120.300 0.130 0.000 2.397 10 Y HA -0.173 4.387 4.550 0.018 0.000 0.292 10 Y C 0.178 176.180 175.900 0.170 0.000 1.115 10 Y CA 2.165 60.276 58.100 0.018 0.000 1.208 10 Y CB 0.223 38.538 38.460 -0.241 0.000 1.046 10 Y HN -0.136 8.290 8.280 0.281 0.023 0.552 11 A N -1.435 121.353 122.820 -0.054 0.000 2.021 11 A HA -0.063 4.156 4.320 -0.354 -0.111 0.216 11 A C 0.825 178.397 177.584 -0.021 0.000 1.163 11 A CA 1.903 53.850 52.037 -0.151 0.000 0.676 11 A CB 0.058 19.014 19.000 -0.073 0.000 0.818 11 A HN -0.476 7.725 8.150 0.084 0.000 0.453 12 M N -4.730 114.909 119.600 0.065 0.000 2.447 12 M HA -0.183 4.313 4.480 0.027 0.000 0.266 12 M C 1.883 178.219 176.300 0.061 0.000 1.120 12 M CA 2.587 57.921 55.300 0.056 0.000 1.166 12 M CB 0.345 32.983 32.600 0.062 0.000 1.349 12 M HN -0.448 7.805 8.290 0.106 0.100 0.463 13 R N -3.116 117.470 120.500 0.143 0.000 2.161 13 R HA -0.138 4.154 4.340 -0.080 0.000 0.213 13 R C 1.140 177.304 176.300 -0.227 0.000 1.055 13 R CA 2.245 58.332 56.100 -0.022 0.000 0.996 13 R CB 0.394 30.701 30.300 0.012 0.000 0.901 13 R HN -0.451 7.857 8.270 0.250 0.112 0.456 14 F N -4.393 115.530 119.950 -0.046 0.000 2.637 14 F HA 0.134 4.656 4.527 -0.008 0.000 0.284 14 F C -1.212 174.499 175.800 -0.148 0.000 1.105 14 F CA 0.185 58.140 58.000 -0.074 0.000 1.356 14 F CB 1.869 40.826 39.000 -0.071 0.000 1.096 14 F HN -0.735 7.781 8.300 0.519 0.096 0.616 15 G N -3.993 104.805 108.800 -0.003 0.000 2.801 15 G HA2 -0.189 3.765 3.960 -0.036 0.000 0.648 15 G HA3 -0.189 3.747 3.960 -0.040 0.000 0.648 15 G C -0.603 174.210 174.900 -0.144 0.000 1.415 15 G CA -0.368 44.696 45.100 -0.060 0.000 0.887 15 G HN -0.893 7.298 8.290 0.010 0.105 0.627 16 Q N 3.690 123.433 119.800 -0.096 0.000 2.291 16 Q HA -0.344 3.909 4.340 -0.146 0.000 0.205 16 Q C 1.306 177.254 176.000 -0.088 0.000 0.970 16 Q CA 3.501 59.243 55.803 -0.102 0.000 0.876 16 Q CB 0.136 28.841 28.738 -0.054 0.000 0.935 16 Q HN 0.327 8.563 8.270 -0.057 0.000 0.455 17 T N 1.002 115.519 114.554 -0.062 0.000 2.777 17 T HA -0.307 4.032 4.350 -0.018 0.000 0.266 17 T C 1.523 176.200 174.700 -0.038 0.000 1.040 17 T CA 4.487 66.567 62.100 -0.032 0.000 1.141 17 T CB -0.711 68.148 68.868 -0.014 0.000 0.868 17 T HN 0.310 8.483 8.240 -0.055 0.034 0.444 18 K N 0.269 120.627 120.400 -0.070 0.000 2.167 18 K HA -0.168 4.158 4.320 0.009 0.000 0.203 18 K C 1.985 178.546 176.600 -0.065 0.000 1.052 18 K CA 3.148 59.409 56.287 -0.044 0.000 0.956 18 K CB -0.408 32.075 32.500 -0.028 0.000 0.735 18 K HN -0.702 7.493 8.250 -0.092 0.000 0.451 19 T N 1.983 116.400 114.554 -0.230 0.000 2.867 19 T HA -0.307 4.147 4.350 0.174 0.000 0.268 19 T C 1.519 176.222 174.700 0.006 0.000 1.057 19 T CA 4.236 66.268 62.100 -0.113 0.000 1.136 19 T CB -0.566 68.145 68.868 -0.260 0.000 0.874 19 T HN -0.400 7.581 8.240 -0.302 0.078 0.466 20 A N 0.167 122.970 122.820 -0.029 0.000 2.072 20 A HA -0.126 4.174 4.320 -0.033 0.000 0.216 20 A C 0.934 178.520 177.584 0.004 0.000 1.156 20 A CA 2.325 54.351 52.037 -0.019 0.000 0.701 20 A CB -0.727 18.263 19.000 -0.017 0.000 0.816 20 A HN -0.034 8.063 8.150 -0.056 0.019 0.458 21 K N -3.127 117.284 120.400 0.019 0.000 2.243 21 K HA -0.178 4.161 4.320 0.031 0.000 0.201 21 K C 1.020 177.646 176.600 0.042 0.000 1.051 21 K CA 2.443 58.750 56.287 0.032 0.000 0.970 21 K CB -0.073 32.448 32.500 0.035 0.000 0.755 21 K HN -0.514 7.597 8.250 0.010 0.146 0.465 22 D N -0.991 119.447 120.400 0.063 0.000 2.240 22 D HA 0.002 4.674 4.640 0.054 0.000 0.206 22 D C 1.044 177.371 176.300 0.045 0.000 0.963 22 D CA 2.117 56.158 54.000 0.069 0.000 0.863 22 D CB 0.507 41.380 40.800 0.123 0.000 0.973 22 D HN -0.361 8.028 8.370 0.073 0.025 0.501 23 L N -3.835 117.411 121.223 0.037 0.000 2.477 23 L HA -0.050 4.300 4.340 0.017 0.000 0.220 23 L C 1.250 178.107 176.870 -0.022 0.000 1.106 23 L CA 0.963 55.808 54.840 0.008 0.000 0.851 23 L CB 0.868 42.925 42.059 -0.003 0.000 0.994 23 L HN -0.579 7.678 8.230 0.045 0.000 0.462 24 G N -2.512 106.276 108.800 -0.020 0.000 2.336 24 G HA2 -0.397 3.566 3.960 0.005 0.000 0.233 24 G HA3 -0.397 3.548 3.960 -0.025 0.000 0.233 24 G C -0.398 174.443 174.900 -0.098 0.000 1.053 24 G CA 0.869 45.953 45.100 -0.027 0.000 0.625 24 G HN -0.181 7.985 8.290 -0.002 0.123 0.511 25 V N -1.577 118.220 119.914 -0.195 0.000 3.524 25 V HA -0.199 3.455 4.120 -0.777 0.000 0.303 25 V C -0.609 175.265 176.094 -0.366 0.000 1.130 25 V CA -0.485 61.532 62.300 -0.471 0.000 1.225 25 V CB -0.258 31.350 31.823 -0.358 0.000 1.056 25 V HN -0.472 7.525 8.190 -0.140 0.108 0.495 26 Y N -1.745 118.549 120.300 -0.011 0.000 2.408 26 Y HA 0.129 4.672 4.550 -0.012 0.000 0.324 26 Y C 1.733 177.617 175.900 -0.026 0.000 1.302 26 Y CA -2.020 56.070 58.100 -0.016 0.000 1.384 26 Y CB 0.213 38.663 38.460 -0.017 0.000 1.367 26 Y HN -0.265 7.059 8.280 -1.593 0.000 0.525 27 Q N -0.675 119.208 119.800 0.138 0.000 2.224 27 Q HA -0.347 3.999 4.340 0.010 0.000 0.203 27 Q C 2.106 178.123 176.000 0.029 0.000 0.970 27 Q CA 3.116 58.945 55.803 0.045 0.000 0.865 27 Q CB -0.320 28.436 28.738 0.031 0.000 0.922 27 Q HN 0.564 8.937 8.270 0.171 0.000 0.445 28 S N -1.616 114.137 115.700 0.089 0.000 2.489 28 S HA -0.162 4.296 4.470 -0.020 0.000 0.228 28 S C 0.804 175.419 174.600 0.026 0.000 0.995 28 S CA 2.512 60.740 58.200 0.047 0.000 0.934 28 S CB -0.421 62.831 63.200 0.088 0.000 0.771 28 S HN 0.163 8.548 8.310 0.172 0.029 0.522 29 A N 2.199 125.039 122.820 0.034 0.000 1.943 29 A HA -0.061 4.243 4.320 -0.027 0.000 0.213 29 A C 1.837 179.373 177.584 -0.079 0.000 1.181 29 A CA 2.787 54.791 52.037 -0.054 0.000 0.653 29 A CB -0.364 18.515 19.000 -0.201 0.000 0.833 29 A HN -0.353 7.668 8.150 0.074 0.174 0.451 30 I N -1.470 119.055 120.570 -0.074 0.000 2.439 30 I HA -0.424 3.709 4.170 -0.061 0.000 0.251 30 I C 1.813 177.881 176.117 -0.081 0.000 1.139 30 I CA 2.049 63.309 61.300 -0.067 0.000 1.438 30 I CB -1.200 36.766 38.000 -0.055 0.000 1.085 30 I HN -0.305 7.869 8.210 -0.060 0.000 0.427 31 N N 0.275 118.902 118.700 -0.122 0.000 2.171 31 N HA -0.226 4.412 4.740 -0.171 0.000 0.184 31 N C 1.873 177.142 175.510 -0.403 0.000 1.021 31 N CA 3.581 56.483 53.050 -0.247 0.000 0.854 31 N CB 0.419 38.738 38.487 -0.280 0.000 0.994 31 N HN -0.176 8.131 8.380 -0.098 0.014 0.426 32 K N 0.045 120.285 120.400 -0.268 0.000 2.097 32 K HA -0.331 3.847 4.320 -0.236 0.000 0.206 32 K C 1.690 178.264 176.600 -0.043 0.000 1.049 32 K CA 3.316 59.503 56.287 -0.166 0.000 0.933 32 K CB -0.042 32.417 32.500 -0.069 0.000 0.717 32 K HN -0.592 7.549 8.250 -0.182 0.000 0.442 33 A N -0.194 122.598 122.820 -0.047 0.000 1.877 33 A HA -0.206 4.108 4.320 -0.010 0.000 0.216 33 A C 2.280 179.881 177.584 0.028 0.000 1.186 33 A CA 3.056 55.085 52.037 -0.014 0.000 0.620 33 A CB -0.637 18.344 19.000 -0.032 0.000 0.822 33 A HN -0.423 7.673 8.150 -0.073 0.011 0.443 34 I N -4.171 116.422 120.570 0.039 0.000 2.493 34 I HA -0.370 3.849 4.170 0.081 0.000 0.254 34 I C 2.235 178.478 176.117 0.211 0.000 1.160 34 I CA 2.038 63.401 61.300 0.106 0.000 1.445 34 I CB -1.107 36.957 38.000 0.107 0.000 1.086 34 I HN -0.497 7.708 8.210 -0.007 0.000 0.433 35 H N -0.034 119.039 119.070 0.006 0.000 2.428 35 H HA -0.110 4.450 4.556 0.007 0.000 0.296 35 H C 1.358 176.688 175.328 0.003 0.000 1.062 35 H CA 2.136 58.188 56.048 0.006 0.000 1.350 35 H CB -0.399 29.367 29.762 0.006 0.000 1.403 35 H HN -0.203 8.038 8.280 0.175 0.144 0.533 36 A N -3.171 119.727 122.820 0.130 0.000 2.119 36 A HA -0.033 4.320 4.320 0.054 0.000 0.217 36 A C 0.569 178.177 177.584 0.039 0.000 1.153 36 A CA 0.515 52.588 52.037 0.060 0.000 0.692 36 A CB -0.321 18.700 19.000 0.034 0.000 0.799 36 A HN -0.599 7.510 8.150 0.129 0.119 0.458 37 G N -0.897 107.933 108.800 0.051 0.000 2.361 37 G HA2 -0.408 3.583 3.960 0.053 0.000 0.294 37 G HA3 -0.408 3.571 3.960 0.033 0.000 0.294 37 G C -0.106 174.813 174.900 0.031 0.000 1.004 37 G CA 0.719 45.844 45.100 0.042 0.000 0.870 37 G HN -0.588 7.572 8.290 0.075 0.175 0.510 38 R N -2.257 118.252 120.500 0.015 0.000 2.527 38 R HA 0.027 4.369 4.340 0.004 0.000 0.243 38 R C -0.041 176.248 176.300 -0.018 0.000 1.206 38 R CA -1.080 55.015 56.100 -0.008 0.000 1.134 38 R CB 1.332 31.610 30.300 -0.037 0.000 1.347 38 R HN -0.591 7.666 8.270 0.014 0.022 0.580 39 K N 1.437 121.793 120.400 -0.073 0.000 2.083 39 K HA 0.013 4.424 4.320 0.150 0.000 0.246 39 K C -1.287 174.917 176.600 -0.659 0.000 1.160 39 K CA -0.228 55.955 56.287 -0.174 0.000 1.060 39 K CB -1.832 30.581 32.500 -0.144 0.000 1.417 39 K HN 0.361 8.566 8.250 -0.074 0.000 0.329 40 I N 3.175 123.535 120.570 -0.350 0.000 2.337 40 I HA 0.419 4.439 4.170 -0.537 -0.172 0.285 40 I C -1.122 174.934 176.117 -0.100 0.000 1.041 40 I CA -0.987 60.103 61.300 -0.350 0.000 1.199 40 I CB 0.030 37.952 38.000 -0.131 0.000 1.370 40 I HN -0.236 7.909 8.210 -0.063 0.027 0.470 41 F N 6.927 126.833 119.950 -0.072 0.000 2.380 41 F HA 0.679 5.179 4.527 -0.045 0.000 0.321 41 F C -1.095 174.639 175.800 -0.110 0.000 1.103 41 F CA -3.239 54.715 58.000 -0.076 0.000 1.067 41 F CB 1.302 40.253 39.000 -0.082 0.000 1.265 41 F HN 0.240 7.992 8.300 -0.914 0.000 0.517 42 L N 0.836 122.127 121.223 0.113 0.000 2.342 42 L HA 0.332 4.638 4.340 -0.056 0.000 0.276 42 L C -1.494 175.348 176.870 -0.046 0.000 0.997 42 L CA -0.693 54.140 54.840 -0.012 0.000 0.838 42 L CB 2.374 44.426 42.059 -0.011 0.000 1.224 42 L HN 0.259 8.491 8.230 0.145 0.085 0.416 43 T N 9.076 123.595 114.554 -0.058 0.000 3.145 43 T HA 0.197 4.540 4.350 -0.011 0.000 0.348 43 T C -0.634 174.075 174.700 0.015 0.000 1.299 43 T CA 0.472 62.575 62.100 0.005 0.000 1.037 43 T CB -0.466 68.463 68.868 0.103 0.000 1.122 43 T HN 0.334 8.391 8.240 -0.113 0.115 0.600 44 I N 8.387 128.909 120.570 -0.081 0.000 2.371 44 I HA 0.127 4.475 4.170 -0.067 -0.218 0.290 44 I C -1.436 174.638 176.117 -0.072 0.000 1.028 44 I CA -0.408 60.824 61.300 -0.113 0.000 1.345 44 I CB 0.685 38.518 38.000 -0.279 0.000 1.407 44 I HN -0.226 7.910 8.210 -0.123 0.000 0.501 45 N N 6.778 125.455 118.700 -0.039 0.000 2.524 45 N HA 0.131 4.990 4.740 -0.025 -0.134 0.283 45 N C 1.038 176.523 175.510 -0.042 0.000 1.142 45 N CA -0.128 52.904 53.050 -0.029 0.000 0.984 45 N CB 2.096 40.573 38.487 -0.016 0.000 1.155 45 N HN -0.212 8.048 8.380 -0.026 0.105 0.467 46 A N 2.374 125.174 122.820 -0.034 0.000 2.148 46 A HA -0.315 3.983 4.320 -0.037 0.000 0.222 46 A C -0.136 177.434 177.584 -0.024 0.000 1.161 46 A CA 2.538 54.557 52.037 -0.029 0.000 0.662 46 A CB -0.493 18.496 19.000 -0.019 0.000 0.799 46 A HN 0.472 8.606 8.150 -0.028 0.000 0.466 47 D N -2.724 117.662 120.400 -0.023 0.000 2.504 47 D HA -0.066 4.566 4.640 -0.013 0.000 0.243 47 D C 0.392 176.681 176.300 -0.018 0.000 1.203 47 D CA -0.355 53.635 54.000 -0.017 0.000 0.847 47 D CB -1.258 39.532 40.800 -0.017 0.000 0.973 47 D HN -0.476 7.814 8.370 -0.024 0.065 0.490 48 G N -0.713 108.072 108.800 -0.026 0.000 2.258 48 G HA2 -0.427 3.508 3.960 -0.041 0.000 0.274 48 G HA3 -0.427 3.526 3.960 -0.011 0.000 0.274 48 G C -0.358 174.528 174.900 -0.024 0.000 1.021 48 G CA 0.842 45.927 45.100 -0.025 0.000 0.798 48 G HN -0.407 7.741 8.290 -0.032 0.123 0.507 49 S N 0.240 115.923 115.700 -0.027 0.000 2.585 49 S HA 0.120 4.587 4.470 -0.006 0.000 0.277 49 S C -1.287 173.306 174.600 -0.011 0.000 1.241 49 S CA 0.290 58.482 58.200 -0.013 0.000 1.041 49 S CB 1.620 64.814 63.200 -0.011 0.000 0.987 49 S HN -0.592 7.663 8.310 -0.032 0.036 0.512 50 V N 3.393 123.316 119.914 0.017 0.000 2.378 50 V HA 0.126 4.236 4.120 -0.016 0.000 0.288 50 V C -1.506 174.660 176.094 0.120 0.000 1.016 50 V CA -0.899 61.416 62.300 0.026 0.000 0.840 50 V CB 0.647 32.481 31.823 0.020 0.000 0.994 50 V HN 0.261 8.465 8.190 0.024 0.000 0.431 51 Y N 8.996 129.271 120.300 -0.042 0.000 2.863 51 Y HA 0.159 4.693 4.550 -0.026 0.000 0.348 51 Y C -1.975 173.916 175.900 -0.016 0.000 1.028 51 Y CA -2.252 55.832 58.100 -0.027 0.000 1.213 51 Y CB 0.857 39.304 38.460 -0.022 0.000 1.120 51 Y HN 0.124 8.363 8.280 0.117 0.112 0.598 52 A N 6.699 129.410 122.820 -0.182 0.000 2.401 52 A HA 0.286 4.630 4.320 -0.240 -0.167 0.259 52 A C -0.784 176.523 177.584 -0.462 0.000 1.103 52 A CA -0.667 51.209 52.037 -0.268 0.000 0.789 52 A CB 0.839 19.766 19.000 -0.122 0.000 1.035 52 A HN 0.282 8.420 8.150 -0.020 0.000 0.491 53 E N 2.411 122.336 120.200 -0.459 0.000 2.410 53 E HA 0.359 4.489 4.350 -0.366 0.000 0.269 53 E C -2.328 174.019 176.600 -0.422 0.000 0.937 53 E CA -1.669 54.467 56.400 -0.440 0.000 0.793 53 E CB 4.643 34.047 29.700 -0.494 0.000 1.314 53 E HN -0.065 8.086 8.360 -0.350 0.000 0.447 54 E N 1.611 121.597 120.200 -0.356 0.000 2.199 54 E HA 0.865 5.087 4.350 -0.647 -0.261 0.269 54 E C -0.902 175.481 176.600 -0.362 0.000 0.899 54 E CA -1.421 54.723 56.400 -0.427 0.000 0.772 54 E CB 2.066 31.618 29.700 -0.246 0.000 1.155 54 E HN 0.238 8.445 8.360 -0.254 0.000 0.408 55 V N 5.617 125.249 119.914 -0.470 0.000 2.610 55 V HA 0.251 4.330 4.120 -0.068 0.000 0.288 55 V C -2.507 173.579 176.094 -0.014 0.000 1.055 55 V CA -0.782 61.439 62.300 -0.131 0.000 0.902 55 V CB 1.031 32.915 31.823 0.102 0.000 1.030 55 V HN 0.302 8.031 8.190 -0.768 0.000 0.448 56 K N 6.423 126.833 120.400 0.016 0.000 2.513 56 K HA 0.383 4.768 4.320 0.107 0.000 0.251 56 K C -2.313 174.335 176.600 0.081 0.000 0.939 56 K CA -3.136 53.187 56.287 0.061 0.000 0.793 56 K CB 2.603 35.117 32.500 0.023 0.000 1.241 56 K HN -0.120 8.132 8.250 0.003 0.000 0.431 57 P HA 0.129 4.621 4.420 0.121 0.000 0.279 57 P C -1.820 175.558 177.300 0.129 0.000 1.239 57 P CA -0.371 62.794 63.100 0.108 0.000 0.789 57 P CB 0.765 32.514 31.700 0.081 0.000 0.933 58 F N 1.101 121.059 119.950 0.013 0.000 2.397 58 F HA 0.329 4.861 4.527 0.008 0.000 0.331 58 F C -1.768 174.038 175.800 0.010 0.000 1.090 58 F CA -3.639 54.366 58.000 0.009 0.000 1.065 58 F CB 0.808 39.812 39.000 0.006 0.000 1.184 58 F HN -0.106 8.371 8.300 0.295 0.000 0.499 59 P HA 0.367 3.504 4.420 -2.139 0.000 0.323 59 P C -1.272 175.748 177.300 -0.466 0.000 1.309 59 P CA -0.848 61.360 63.100 -1.487 0.000 0.739 59 P CB 1.244 32.059 31.700 -1.476 0.000 1.454 60 S N -1.784 113.718 115.700 -0.331 0.000 2.387 60 S HA -0.117 4.295 4.470 -0.096 0.000 0.221 60 S C 0.310 174.833 174.600 -0.128 0.000 1.041 60 S CA 1.816 59.929 58.200 -0.145 0.000 0.959 60 S CB 0.356 63.503 63.200 -0.089 0.000 0.843 60 S HN 0.231 8.306 8.310 -0.390 0.000 0.488 61 N N 0.631 119.241 118.700 -0.150 0.000 2.460 61 N HA 0.069 4.763 4.740 -0.075 0.000 0.296 61 N C -0.678 174.764 175.510 -0.114 0.000 1.319 61 N CA -0.205 52.782 53.050 -0.105 0.000 0.945 61 N CB 0.135 38.568 38.487 -0.089 0.000 1.096 61 N HN -0.320 7.946 8.380 -0.190 0.000 0.538 62 K N -1.078 119.272 120.400 -0.084 0.000 0.937 62 K HA -0.298 3.990 4.320 -0.053 0.000 0.807 62 K C -1.303 175.266 176.600 -0.052 0.000 2.012 62 K CA 0.724 56.969 56.287 -0.070 0.000 1.378 62 K CB 0.205 32.647 32.500 -0.097 0.000 2.580 62 K HN 0.139 8.348 8.250 -0.069 0.000 0.292 63 K N -0.094 120.284 120.400 -0.037 0.000 2.535 63 K HA 0.146 4.452 4.320 -0.023 0.000 0.251 63 K C -1.022 175.570 176.600 -0.012 0.000 0.942 63 K CA -0.118 56.156 56.287 -0.022 0.000 0.798 63 K CB 1.082 33.572 32.500 -0.016 0.000 1.267 63 K HN 0.072 8.301 8.250 -0.034 0.000 0.434 64 T N 1.947 116.498 114.554 -0.005 0.000 2.841 64 T HA 0.268 4.621 4.350 0.006 0.000 0.296 64 T C -0.869 173.836 174.700 0.009 0.000 1.166 64 T CA -1.541 60.562 62.100 0.006 0.000 1.007 64 T CB 1.024 69.901 68.868 0.015 0.000 1.253 64 T HN -0.025 8.212 8.240 -0.005 0.000 0.511 65 T N 2.194 116.755 114.554 0.012 0.000 2.943 65 T HA 0.320 4.675 4.350 0.009 0.000 0.284 65 T C -0.382 174.328 174.700 0.016 0.000 1.015 65 T CA -0.440 61.667 62.100 0.012 0.000 1.042 65 T CB 0.802 69.675 68.868 0.009 0.000 1.055 65 T HN -0.098 8.151 8.240 0.014 0.000 0.500 66 A N 0.000 122.829 122.820 0.015 0.000 2.254 66 A HA 0.000 4.334 4.320 0.024 0.000 0.244 66 A CA 0.000 52.048 52.037 0.018 0.000 0.836 66 A CB 0.000 19.009 19.000 0.014 0.000 0.831 66 A HN 0.000 8.156 8.150 0.011 0.000 0.486