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 2kcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAQDYRcQLS RNYGKGSGSF TNYYYDKATS ScKTFRYRGS GGNGNRFKTL DATA SEQUENCE EDcEATcVTA E 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 P HA 0.000 4.366 4.420 -0.090 0.000 0.216 1 P C 0.000 177.253 177.300 -0.078 0.000 1.155 1 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 A N -1.703 121.064 122.820 -0.088 0.000 2.822 2 A HA 0.258 4.502 4.320 -0.127 0.000 0.208 2 A C -0.269 177.269 177.584 -0.077 0.000 1.653 2 A CA 0.047 52.025 52.037 -0.099 0.000 1.521 2 A CB -0.448 18.498 19.000 -0.091 0.000 1.031 2 A HN -0.266 7.716 8.150 -0.080 0.120 0.756 3 Q N 0.049 119.809 119.800 -0.066 0.000 2.135 3 Q HA -0.261 4.062 4.340 -0.028 0.000 0.204 3 Q C -0.414 175.580 176.000 -0.010 0.000 0.981 3 Q CA 2.183 57.965 55.803 -0.035 0.000 0.856 3 Q CB 0.229 28.946 28.738 -0.035 0.000 0.902 3 Q HN 0.165 8.385 8.270 -0.084 0.000 0.425 4 D N -5.465 114.928 120.400 -0.011 0.000 2.665 4 D HA 0.121 4.816 4.640 0.090 0.000 0.287 4 D C -0.574 175.754 176.300 0.046 0.000 1.266 4 D CA -1.256 52.779 54.000 0.057 0.000 0.830 4 D CB 1.226 42.074 40.800 0.080 0.000 1.356 4 D HN -0.798 7.534 8.370 -0.042 0.012 0.437 5 Y N -0.896 119.408 120.300 0.007 0.000 2.497 5 Y HA -0.257 4.306 4.550 0.021 0.000 0.292 5 Y C 1.391 177.307 175.900 0.026 0.000 1.137 5 Y CA 2.738 60.849 58.100 0.018 0.000 1.285 5 Y CB 0.095 38.566 38.460 0.019 0.000 0.991 5 Y HN 0.364 8.902 8.280 0.430 0.000 0.556 6 R N -1.985 118.606 120.500 0.152 0.000 2.285 6 R HA -0.245 4.169 4.340 0.123 0.000 0.213 6 R C 0.703 177.068 176.300 0.108 0.000 1.068 6 R CA 2.266 58.439 56.100 0.121 0.000 1.004 6 R CB -1.023 29.338 30.300 0.102 0.000 0.873 6 R HN -0.200 8.435 8.270 0.152 -0.274 0.467 7 c N -0.253 118.347 118.600 -0.001 0.000 2.906 7 c HA 0.237 4.669 4.570 -0.230 0.000 0.274 7 c C -0.221 173.800 174.090 -0.115 0.000 1.257 7 c CA -1.024 55.205 56.329 -0.167 0.000 1.695 7 c CB -0.360 42.012 42.510 -0.230 0.000 1.958 7 c HN 0.048 8.096 8.230 0.001 0.182 0.619 8 Q N 0.615 120.422 119.800 0.011 0.000 2.175 8 Q HA 0.156 4.562 4.340 0.110 0.000 0.177 8 Q C 0.672 176.763 176.000 0.151 0.000 0.636 8 Q CA -0.387 55.452 55.803 0.060 0.000 0.657 8 Q CB 0.790 29.471 28.738 -0.095 0.000 1.760 8 Q HN -0.103 7.961 8.270 0.043 0.232 0.417 9 L N -2.493 118.830 121.223 0.167 0.000 7.194 9 L HA -0.339 4.125 4.340 0.206 0.000 0.162 9 L C -1.042 175.912 176.870 0.140 0.000 1.215 9 L CA 0.195 55.137 54.840 0.170 0.000 1.466 9 L CB -0.188 41.950 42.059 0.131 0.000 2.669 9 L HN -0.342 7.997 8.230 0.183 0.000 1.094 10 S N -2.023 113.741 115.700 0.107 0.000 2.651 10 S HA 0.264 4.790 4.470 0.092 0.000 0.291 10 S C 0.184 174.821 174.600 0.061 0.000 1.141 10 S CA -0.980 57.270 58.200 0.082 0.000 1.027 10 S CB 1.699 64.934 63.200 0.059 0.000 1.043 10 S HN -0.101 8.265 8.310 0.093 0.000 0.530 11 R N 0.726 121.236 120.500 0.016 0.000 2.316 11 R HA -0.044 4.181 4.340 -0.192 0.000 0.201 11 R C 0.631 176.789 176.300 -0.236 0.000 0.888 11 R CA 0.459 56.455 56.100 -0.172 0.000 1.041 11 R CB 0.648 30.871 30.300 -0.128 0.000 1.115 11 R HN 0.515 8.806 8.270 0.036 0.000 0.559 12 N N -2.337 116.335 118.700 -0.047 0.000 3.489 12 N HA -0.414 4.351 4.740 0.043 0.000 0.206 12 N C -1.312 174.266 175.510 0.113 0.000 0.368 12 N CA 2.997 56.067 53.050 0.032 0.000 2.164 12 N CB -1.366 37.155 38.487 0.057 0.000 1.440 12 N HN -0.153 8.222 8.380 -0.007 0.000 0.372 13 Y N -0.439 119.815 120.300 -0.077 0.000 2.821 13 Y HA -0.127 4.314 4.550 -0.182 0.000 0.121 13 Y C -1.644 174.309 175.900 0.088 0.000 0.989 13 Y CA 1.132 59.190 58.100 -0.072 0.000 1.853 13 Y CB 1.689 40.136 38.460 -0.022 0.000 1.232 13 Y HN -0.361 8.005 8.280 0.143 0.000 0.217 14 G N 0.005 108.948 108.800 0.238 0.000 2.610 14 G HA2 -0.218 3.723 3.960 -0.033 0.000 0.136 14 G HA3 -0.218 3.830 3.960 0.146 0.000 0.136 14 G C 0.238 175.187 174.900 0.081 0.000 1.070 14 G CA -0.228 44.930 45.100 0.097 0.000 0.812 14 G HN -0.217 8.264 8.290 0.319 0.000 0.495 15 K N 1.223 121.718 120.400 0.159 0.000 1.971 15 K HA -0.280 4.155 4.320 0.193 0.000 0.221 15 K C -0.555 176.073 176.600 0.048 0.000 1.050 15 K CA 1.346 57.712 56.287 0.131 0.000 0.967 15 K CB 0.291 32.845 32.500 0.090 0.000 0.733 15 K HN 0.328 8.688 8.250 0.183 0.000 0.445 16 G N -4.429 104.379 108.800 0.012 0.000 3.313 16 G HA2 -0.087 3.865 3.960 -0.013 0.000 0.659 16 G HA3 -0.087 3.873 3.960 0.001 0.000 0.659 16 G C -1.018 173.883 174.900 0.002 0.000 1.286 16 G CA -0.479 44.620 45.100 -0.002 0.000 1.077 16 G HN -0.615 7.680 8.290 0.008 0.000 0.551 17 S N 4.121 119.825 115.700 0.007 0.000 2.566 17 S HA 0.256 4.726 4.470 0.001 0.000 0.234 17 S C 0.942 175.543 174.600 0.001 0.000 1.075 17 S CA 0.335 58.539 58.200 0.007 0.000 0.926 17 S CB 1.389 64.596 63.200 0.011 0.000 0.811 17 S HN 0.337 8.528 8.310 0.017 0.129 0.518 18 G N 0.294 109.102 108.800 0.013 0.000 2.833 18 G HA2 0.286 4.205 3.960 -0.068 0.000 0.214 18 G HA3 0.286 4.204 3.960 -0.070 0.000 0.214 18 G C -1.078 173.744 174.900 -0.131 0.000 1.075 18 G CA -0.469 44.594 45.100 -0.061 0.000 0.799 18 G HN -0.316 8.010 8.290 0.060 0.000 0.541 19 S N -0.203 115.482 115.700 -0.026 0.000 3.209 19 S HA -0.419 4.250 4.470 0.065 -0.160 0.787 19 S C -0.769 173.763 174.600 -0.113 0.000 0.904 19 S CA 0.982 59.173 58.200 -0.015 0.000 1.341 19 S CB -1.617 61.559 63.200 -0.041 0.000 1.100 19 S HN -0.545 7.794 8.310 0.049 0.000 0.534 20 F N 7.700 127.635 119.950 -0.025 0.000 2.514 20 F HA 0.052 4.567 4.527 -0.021 0.000 0.281 20 F C 0.132 175.905 175.800 -0.046 0.000 1.060 20 F CA 1.426 59.407 58.000 -0.031 0.000 1.397 20 F CB 1.687 40.660 39.000 -0.044 0.000 1.129 20 F HN 0.688 9.085 8.300 0.337 0.105 0.620 21 T N 0.862 115.489 114.554 0.121 0.000 1.884 21 T HA -0.429 4.063 4.350 0.008 -0.137 0.603 21 T C -1.113 173.639 174.700 0.087 0.000 0.914 21 T CA 0.990 63.117 62.100 0.046 0.000 3.205 21 T CB -1.159 67.718 68.868 0.015 0.000 1.886 21 T HN -0.244 7.942 8.240 0.121 0.127 0.439 22 N N 2.261 121.049 118.700 0.146 0.000 3.038 22 N HA 0.409 5.328 4.740 0.299 0.000 0.307 22 N C -2.145 173.641 175.510 0.460 0.000 1.441 22 N CA -0.912 52.330 53.050 0.319 0.000 0.772 22 N CB 4.212 42.886 38.487 0.312 0.000 1.651 22 N HN 0.305 8.758 8.380 0.121 0.000 0.593 23 Y N -3.908 116.670 120.300 0.464 0.000 2.488 23 Y HA 0.510 5.423 4.550 0.399 -0.124 0.325 23 Y C -0.547 175.627 175.900 0.457 0.000 1.204 23 Y CA -0.757 57.583 58.100 0.401 0.000 1.229 23 Y CB 2.203 40.795 38.460 0.220 0.000 1.274 23 Y HN 1.059 9.725 8.280 0.832 0.112 0.493 24 Y N -5.051 115.378 120.300 0.216 0.000 2.571 24 Y HA 0.507 5.365 4.550 0.513 0.000 0.341 24 Y C -2.501 173.509 175.900 0.184 0.000 1.076 24 Y CA -2.782 55.391 58.100 0.123 0.000 1.029 24 Y CB 3.031 41.159 38.460 -0.553 0.000 1.308 24 Y HN 1.206 9.452 8.280 0.139 0.118 0.461 25 Y N 3.326 123.710 120.300 0.141 0.000 2.504 25 Y HA 0.027 4.565 4.550 -0.212 -0.115 0.351 25 Y C -1.596 174.253 175.900 -0.084 0.000 0.988 25 Y CA -0.353 57.708 58.100 -0.065 0.000 1.239 25 Y CB 0.285 38.761 38.460 0.026 0.000 1.128 25 Y HN 0.707 9.393 8.280 0.676 0.000 0.525 26 D N 8.130 128.141 120.400 -0.649 0.000 2.336 26 D HA 0.040 4.628 4.640 -0.086 0.000 0.249 26 D C -0.245 175.755 176.300 -0.500 0.000 1.213 26 D CA -0.370 53.374 54.000 -0.427 0.000 0.870 26 D CB 1.224 41.756 40.800 -0.447 0.000 1.076 26 D HN 0.110 8.025 8.370 -0.759 0.000 0.483 27 K N 4.526 124.786 120.400 -0.233 0.000 2.504 27 K HA 0.065 4.193 4.320 -0.320 0.000 0.199 27 K C -0.390 176.156 176.600 -0.091 0.000 1.028 27 K CA 0.174 56.366 56.287 -0.158 0.000 1.164 27 K CB -1.343 31.187 32.500 0.051 0.000 0.877 27 K HN 0.308 8.525 8.250 -0.056 0.000 0.508 28 A N 0.218 122.976 122.820 -0.103 0.000 2.115 28 A HA 0.101 4.401 4.320 -0.034 0.000 0.211 28 A C 0.529 178.061 177.584 -0.086 0.000 1.169 28 A CA 1.485 53.486 52.037 -0.059 0.000 0.787 28 A CB 0.781 19.770 19.000 -0.018 0.000 0.858 28 A HN 0.073 8.302 8.150 -0.136 -0.160 0.474 29 T N -2.477 111.984 114.554 -0.155 0.000 3.003 29 T HA 0.147 4.437 4.350 -0.099 0.000 0.261 29 T C -0.274 174.308 174.700 -0.196 0.000 1.003 29 T CA -1.191 60.818 62.100 -0.151 0.000 0.917 29 T CB 0.879 69.655 68.868 -0.153 0.000 1.084 29 T HN -0.570 7.701 8.240 -0.214 -0.160 0.522 30 S N 0.742 116.261 115.700 -0.302 0.000 3.641 30 S HA -0.382 3.789 4.470 -0.536 -0.023 0.346 30 S C -1.956 172.417 174.600 -0.378 0.000 1.074 30 S CA 2.034 60.035 58.200 -0.333 0.000 1.026 30 S CB -1.298 61.874 63.200 -0.046 0.000 0.908 30 S HN -0.115 7.934 8.310 -0.314 0.072 0.479 31 S N -3.659 111.673 115.700 -0.614 0.000 2.596 31 S HA 0.200 4.615 4.470 -0.092 0.000 0.270 31 S C -1.702 172.654 174.600 -0.407 0.000 1.155 31 S CA -1.371 56.630 58.200 -0.331 0.000 0.827 31 S CB 2.936 66.036 63.200 -0.166 0.000 1.130 31 S HN -0.377 7.487 8.310 -0.722 0.013 0.467 32 c N 1.454 119.961 118.600 -0.155 0.000 2.415 32 c HA 0.529 5.150 4.570 -0.212 -0.179 0.369 32 c C -0.025 174.006 174.090 -0.100 0.000 1.279 32 c CA -0.161 56.090 56.329 -0.129 0.000 1.886 32 c CB -0.476 41.995 42.510 -0.065 0.000 2.468 32 c HN 0.561 8.749 8.230 -0.070 0.000 0.553 33 K N 4.863 125.110 120.400 -0.254 0.000 2.372 33 K HA 0.640 4.976 4.320 0.027 0.000 0.251 33 K C -1.957 174.567 176.600 -0.127 0.000 1.055 33 K CA -2.140 54.047 56.287 -0.167 0.000 0.879 33 K CB 3.644 35.978 32.500 -0.277 0.000 1.384 33 K HN 0.824 8.755 8.250 -0.531 0.000 0.465 34 T N -2.023 112.472 114.554 -0.097 0.000 2.936 34 T HA 0.899 5.397 4.350 0.005 -0.144 0.282 34 T C -1.012 173.929 174.700 0.401 0.000 1.003 34 T CA -1.457 60.627 62.100 -0.026 0.000 1.005 34 T CB 1.733 70.394 68.868 -0.345 0.000 1.097 34 T HN -0.073 8.112 8.240 -0.091 0.000 0.532 35 F N -2.511 117.497 119.950 0.097 0.000 2.708 35 F HA 0.394 4.924 4.527 0.005 0.000 0.309 35 F C -1.325 174.522 175.800 0.078 0.000 1.120 35 F CA -1.981 56.054 58.000 0.059 0.000 0.978 35 F CB 1.045 40.018 39.000 -0.046 0.000 1.283 35 F HN 0.690 9.304 8.300 0.522 0.000 0.439 36 R N 3.011 123.435 120.500 -0.127 0.000 2.249 36 R HA -0.252 4.110 4.340 -0.058 -0.057 0.230 36 R C 0.536 176.664 176.300 -0.285 0.000 1.121 36 R CA 0.892 56.903 56.100 -0.148 0.000 0.997 36 R CB -0.321 29.940 30.300 -0.064 0.000 0.867 36 R HN 0.793 9.052 8.270 -0.018 0.000 0.465 37 Y N -5.716 113.863 120.300 -1.200 0.000 4.897 37 Y HA -0.524 2.574 4.550 -2.419 0.000 0.263 37 Y C -0.208 175.424 175.900 -0.445 0.000 0.945 37 Y CA 2.972 60.276 58.100 -1.325 0.000 1.858 37 Y CB -0.827 37.126 38.460 -0.846 0.000 1.296 37 Y HN 0.475 7.852 8.280 -1.384 0.073 0.490 38 R N -4.803 115.535 120.500 -0.270 0.000 1.238 38 R HA -0.591 3.793 4.340 -0.062 -0.081 0.031 38 R C 0.498 176.823 176.300 0.041 0.000 0.958 38 R CA 2.388 58.407 56.100 -0.134 0.000 1.983 38 R CB -1.112 29.063 30.300 -0.208 0.000 0.178 38 R HN 0.341 8.331 8.270 -0.219 0.149 0.730 39 G N -2.081 106.712 108.800 -0.012 0.000 2.850 39 G HA2 -0.351 3.830 3.960 0.368 0.000 0.207 39 G HA3 -0.351 3.926 3.960 0.527 0.000 0.207 39 G C 0.231 175.170 174.900 0.065 0.000 1.302 39 G CA 0.069 45.343 45.100 0.290 0.000 0.832 39 G HN 0.179 8.106 8.290 -0.462 0.086 0.543 40 S N 6.155 121.863 115.700 0.013 0.000 2.912 40 S HA 0.128 4.596 4.470 -0.004 0.000 0.184 40 S C -0.858 173.696 174.600 -0.075 0.000 1.390 40 S CA 0.100 58.291 58.200 -0.015 0.000 1.088 40 S CB -0.743 62.465 63.200 0.013 0.000 1.284 40 S HN -0.069 8.193 8.310 0.022 0.061 0.502 41 G N 1.049 109.760 108.800 -0.149 0.000 2.263 41 G HA2 -0.150 3.741 3.960 -0.115 0.000 0.207 41 G HA3 -0.150 3.747 3.960 -0.105 0.000 0.207 41 G C -1.179 173.572 174.900 -0.248 0.000 1.072 41 G CA -0.300 44.709 45.100 -0.150 0.000 0.800 41 G HN -0.573 7.547 8.290 -0.195 0.053 0.491 42 G N -0.884 107.622 108.800 -0.490 0.000 2.770 42 G HA2 -0.012 3.652 3.960 -0.484 0.000 0.307 42 G HA3 -0.012 3.044 3.960 -1.683 -0.106 0.307 42 G C -0.549 174.164 174.900 -0.313 0.000 0.863 42 G CA -0.835 43.828 45.100 -0.727 0.000 1.595 42 G HN -0.060 7.924 8.290 -0.510 0.000 0.496 43 N N 5.561 124.193 118.700 -0.113 0.000 3.322 43 N HA 0.052 4.782 4.740 -0.015 0.000 0.290 43 N C -1.193 174.339 175.510 0.037 0.000 1.297 43 N CA -0.823 52.214 53.050 -0.021 0.000 1.167 43 N CB -0.600 37.876 38.487 -0.019 0.000 1.434 43 N HN -0.243 8.076 8.380 -0.102 0.000 0.526 44 G N -0.719 108.141 108.800 0.099 0.000 2.695 44 G HA2 0.256 4.260 3.960 0.055 0.000 0.290 44 G HA3 0.256 4.273 3.960 0.095 0.000 0.290 44 G C -2.279 172.686 174.900 0.107 0.000 1.410 44 G CA -0.204 44.955 45.100 0.099 0.000 0.844 44 G HN -0.580 7.733 8.290 0.130 0.055 0.478 45 N N 0.767 119.483 118.700 0.027 0.000 2.671 45 N HA -0.136 4.536 4.740 -0.112 0.000 0.274 45 N C -0.831 174.532 175.510 -0.246 0.000 1.188 45 N CA -1.366 51.616 53.050 -0.113 0.000 1.065 45 N CB -0.177 38.256 38.487 -0.090 0.000 1.415 45 N HN 0.463 8.758 8.380 0.034 0.105 0.511 46 R N 4.298 124.752 120.500 -0.077 0.000 2.570 46 R HA -0.156 4.396 4.340 0.353 0.000 0.277 46 R C -0.803 175.339 176.300 -0.263 0.000 1.039 46 R CA 0.989 57.122 56.100 0.056 0.000 1.065 46 R CB 0.318 30.646 30.300 0.047 0.000 0.964 46 R HN -0.675 7.581 8.270 0.006 0.019 0.428 47 F N 5.925 126.025 119.950 0.251 0.000 2.518 47 F HA 0.315 4.910 4.527 0.113 0.000 0.323 47 F C -0.165 175.773 175.800 0.230 0.000 1.129 47 F CA -1.418 56.694 58.000 0.186 0.000 0.920 47 F CB 2.771 41.876 39.000 0.175 0.000 1.160 47 F HN 0.834 9.411 8.300 0.462 0.000 0.440 48 K N 2.475 123.061 120.400 0.310 0.000 2.057 48 K HA -0.069 4.643 4.320 0.238 -0.249 0.207 48 K C 0.504 177.262 176.600 0.263 0.000 1.049 48 K CA 1.904 58.333 56.287 0.237 0.000 0.931 48 K CB 0.039 32.615 32.500 0.127 0.000 0.714 48 K HN 0.626 9.036 8.250 0.268 0.000 0.440 49 T N -8.739 105.849 114.554 0.057 0.000 2.883 49 T HA 0.209 4.135 4.350 -0.706 0.000 0.296 49 T C -0.520 173.792 174.700 -0.648 0.000 1.117 49 T CA -2.409 59.449 62.100 -0.404 0.000 1.006 49 T CB 2.953 71.684 68.868 -0.229 0.000 1.191 49 T HN -0.790 7.515 8.240 0.109 0.000 0.508 50 L N 1.787 122.317 121.223 -1.155 0.000 2.240 50 L HA -0.010 4.035 4.340 -0.492 0.000 0.211 50 L C 0.453 177.098 176.870 -0.374 0.000 1.106 50 L CA 2.885 57.333 54.840 -0.652 0.000 0.793 50 L CB -1.005 40.754 42.059 -0.501 0.000 0.927 50 L HN 0.497 7.797 8.230 -1.551 0.000 0.446 51 E N -2.398 117.610 120.200 -0.320 0.000 2.204 51 E HA -0.287 4.193 4.350 -0.170 -0.231 0.194 51 E C 2.173 178.671 176.600 -0.171 0.000 0.989 51 E CA 2.567 58.851 56.400 -0.194 0.000 0.824 51 E CB -1.037 28.578 29.700 -0.142 0.000 0.756 51 E HN 0.365 8.471 8.360 -0.388 0.021 0.477 52 D N 0.781 121.076 120.400 -0.176 0.000 2.120 52 D HA -0.133 4.460 4.640 -0.078 0.000 0.202 52 D C 1.156 177.322 176.300 -0.222 0.000 0.972 52 D CA 2.855 56.787 54.000 -0.112 0.000 0.837 52 D CB 0.784 41.581 40.800 -0.006 0.000 0.989 52 D HN -0.690 7.444 8.370 -0.208 0.111 0.469 53 c N 0.963 119.293 118.600 -0.450 0.000 2.413 53 c HA -0.459 3.085 4.570 -1.709 0.000 0.276 53 c C 1.633 175.374 174.090 -0.581 0.000 1.236 53 c CA 3.471 59.177 56.329 -1.037 0.000 1.735 53 c CB -1.325 40.507 42.510 -1.130 0.000 2.031 53 c HN -0.262 7.754 8.230 -0.358 0.000 0.474 54 E N 0.716 120.710 120.200 -0.343 0.000 2.150 54 E HA -0.289 3.946 4.350 -0.191 0.000 0.193 54 E C 1.534 178.028 176.600 -0.176 0.000 0.985 54 E CA 2.741 59.017 56.400 -0.208 0.000 0.814 54 E CB -0.886 28.730 29.700 -0.140 0.000 0.752 54 E HN 0.654 8.689 8.360 -0.326 0.130 0.466 55 A N 0.861 123.582 122.820 -0.165 0.000 1.842 55 A HA -0.238 4.026 4.320 -0.093 0.000 0.217 55 A C 2.858 180.376 177.584 -0.110 0.000 1.206 55 A CA 2.955 54.924 52.037 -0.112 0.000 0.630 55 A CB -1.097 17.851 19.000 -0.086 0.000 0.839 55 A HN -0.429 7.509 8.150 -0.187 0.100 0.447 56 T N 0.687 115.170 114.554 -0.117 0.000 2.643 56 T HA -0.305 4.008 4.350 -0.062 0.000 0.264 56 T C 1.915 176.528 174.700 -0.145 0.000 1.045 56 T CA 4.218 66.263 62.100 -0.091 0.000 1.155 56 T CB 0.105 68.958 68.868 -0.025 0.000 0.863 56 T HN -0.507 7.656 8.240 -0.129 0.000 0.420 57 c N 0.391 118.843 118.600 -0.248 0.000 2.543 57 c HA -0.136 4.254 4.570 -0.299 0.000 0.281 57 c C 1.598 175.518 174.090 -0.283 0.000 1.276 57 c CA 3.411 59.521 56.329 -0.366 0.000 1.700 57 c CB -1.464 40.618 42.510 -0.714 0.000 2.093 57 c HN -0.061 7.992 8.230 -0.296 0.000 0.488 58 V N -1.869 117.918 119.914 -0.212 0.000 2.379 58 V HA -0.262 3.822 4.120 -0.061 0.000 0.245 58 V C 1.542 177.591 176.094 -0.075 0.000 1.044 58 V CA 3.288 65.533 62.300 -0.092 0.000 1.036 58 V CB -0.148 31.654 31.823 -0.035 0.000 0.664 58 V HN -0.682 7.274 8.190 -0.233 0.094 0.453 59 T N -4.849 109.655 114.554 -0.084 0.000 3.040 59 T HA 0.018 4.339 4.350 -0.049 0.000 0.252 59 T C 1.355 176.022 174.700 -0.056 0.000 1.064 59 T CA 1.478 63.542 62.100 -0.061 0.000 1.110 59 T CB 0.771 69.606 68.868 -0.056 0.000 0.921 59 T HN -0.034 8.143 8.240 -0.106 0.000 0.480 60 A N 0.095 122.876 122.820 -0.066 0.000 2.016 60 A HA -0.079 4.216 4.320 -0.042 0.000 0.217 60 A C -0.521 177.031 177.584 -0.053 0.000 1.162 60 A CA 0.505 52.510 52.037 -0.053 0.000 0.662 60 A CB 0.295 19.264 19.000 -0.051 0.000 0.812 60 A HN -0.563 7.537 8.150 -0.084 0.000 0.450 61 E N 0.000 120.158 120.200 -0.070 0.000 2.725 61 E HA 0.000 4.403 4.350 -0.075 -0.098 0.291 61 E CA 0.000 56.362 56.400 -0.062 0.000 0.976 61 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 61 E HN 0.000 8.292 8.360 -0.090 0.015 0.440