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 2eqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDRQ FMNVWTDHEK EIFKDKFIQH PKNFGLIASY LERKSVPDCV DATA SEQUENCE LYYYLTKKNE N 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.494 116.196 115.700 0.002 0.000 2.398 2 S HA 0.082 4.552 4.470 -0.001 0.000 0.220 2 S C 0.666 175.264 174.600 -0.003 0.000 1.046 2 S CA 0.267 58.467 58.200 -0.000 0.000 0.953 2 S CB 0.728 63.929 63.200 0.001 0.000 0.856 2 S HN -0.125 8.188 8.310 0.005 0.000 0.506 3 S N 2.888 118.587 115.700 -0.002 0.000 2.481 3 S HA 0.004 4.471 4.470 -0.006 0.000 0.282 3 S C 0.613 175.207 174.600 -0.009 0.000 1.243 3 S CA 0.116 58.314 58.200 -0.005 0.000 1.078 3 S CB 0.253 63.452 63.200 -0.002 0.000 0.916 3 S HN -0.129 8.181 8.310 0.001 0.000 0.495 4 G N 4.849 113.641 108.800 -0.014 0.000 2.556 4 G HA2 -0.106 3.838 3.960 -0.027 0.000 0.215 4 G HA3 -0.106 3.841 3.960 -0.022 0.000 0.215 4 G C -0.305 174.580 174.900 -0.025 0.000 1.258 4 G CA 0.570 45.657 45.100 -0.022 0.000 0.811 4 G HN 0.314 8.597 8.290 -0.012 0.000 0.557 5 S N 0.078 115.765 115.700 -0.022 0.000 2.466 5 S HA 0.183 4.636 4.470 -0.028 0.000 0.313 5 S C 0.017 174.607 174.600 -0.018 0.000 1.078 5 S CA -0.791 57.395 58.200 -0.024 0.000 1.115 5 S CB 0.361 63.544 63.200 -0.028 0.000 1.006 5 S HN -0.284 8.015 8.310 -0.020 0.000 0.487 6 S N 5.391 121.083 115.700 -0.013 0.000 2.355 6 S HA -0.171 4.295 4.470 -0.006 0.000 0.222 6 S C 0.300 174.894 174.600 -0.011 0.000 1.031 6 S CA 1.636 59.832 58.200 -0.007 0.000 0.993 6 S CB 0.238 63.438 63.200 0.000 0.000 0.859 6 S HN 0.651 8.954 8.310 -0.012 0.000 0.453 7 G N -0.564 108.226 108.800 -0.017 0.000 2.684 7 G HA2 -0.131 3.812 3.960 -0.028 0.000 0.107 7 G HA3 -0.131 3.818 3.960 -0.017 0.000 0.107 7 G C -1.585 173.293 174.900 -0.036 0.000 1.201 7 G CA -0.123 44.963 45.100 -0.024 0.000 1.113 7 G HN -0.160 8.120 8.290 -0.017 0.000 0.356 8 D N -0.706 119.678 120.400 -0.028 0.000 2.702 8 D HA -0.291 4.335 4.640 -0.023 0.000 0.233 8 D C 0.422 176.675 176.300 -0.077 0.000 1.164 8 D CA 0.547 54.524 54.000 -0.037 0.000 0.638 8 D CB 0.015 40.797 40.800 -0.030 0.000 1.041 8 D HN 0.145 8.505 8.370 -0.016 0.000 0.422 9 R N -4.493 115.964 120.500 -0.072 0.000 2.152 9 R HA -0.359 3.887 4.340 -0.157 0.000 0.232 9 R C -0.099 176.115 176.300 -0.143 0.000 1.117 9 R CA 1.085 57.118 56.100 -0.112 0.000 0.981 9 R CB -0.029 30.237 30.300 -0.057 0.000 0.870 9 R HN -0.238 7.994 8.270 -0.045 0.011 0.451 10 Q N -0.185 119.583 119.800 -0.054 0.000 2.300 10 Q HA -0.055 4.348 4.340 0.105 0.000 0.280 10 Q C -0.681 175.311 176.000 -0.012 0.000 1.033 10 Q CA -0.649 55.168 55.803 0.024 0.000 0.903 10 Q CB 0.073 28.839 28.738 0.047 0.000 1.195 10 Q HN -0.274 7.942 8.270 -0.035 0.033 0.386 11 F N 3.814 123.761 119.950 -0.006 0.000 2.506 11 F HA -0.172 4.348 4.527 -0.012 0.000 0.369 11 F C -0.027 175.766 175.800 -0.012 0.000 1.114 11 F CA 0.999 58.993 58.000 -0.010 0.000 1.121 11 F CB -0.433 38.560 39.000 -0.012 0.000 1.104 11 F HN 0.157 8.757 8.300 0.500 0.000 0.564 12 M N 4.914 124.561 119.600 0.077 0.000 2.072 12 M HA 0.114 4.634 4.480 0.067 0.000 0.331 12 M C -0.678 175.638 176.300 0.027 0.000 1.004 12 M CA -0.696 54.633 55.300 0.048 0.000 0.952 12 M CB 0.730 33.339 32.600 0.015 0.000 1.511 12 M HN 0.087 8.375 8.290 -0.003 0.000 0.422 13 N N 6.459 125.178 118.700 0.032 0.000 3.091 13 N HA 0.174 4.888 4.740 -0.042 0.000 0.255 13 N C -1.713 173.783 175.510 -0.022 0.000 1.204 13 N CA 0.110 53.155 53.050 -0.009 0.000 0.990 13 N CB 0.180 38.674 38.487 0.011 0.000 1.260 13 N HN 0.391 8.800 8.380 0.048 0.000 0.502 14 V N 1.099 120.986 119.914 -0.045 0.000 2.891 14 V HA 0.166 4.307 4.120 0.035 0.000 0.304 14 V C -2.022 174.076 176.094 0.007 0.000 1.171 14 V CA -1.376 60.930 62.300 0.009 0.000 0.943 14 V CB 1.925 33.779 31.823 0.053 0.000 1.037 14 V HN -0.357 7.794 8.190 -0.065 0.000 0.427 15 W N 5.971 127.294 121.300 0.039 0.000 2.505 15 W HA -0.066 4.615 4.660 0.036 0.000 0.332 15 W C -0.480 176.050 176.519 0.019 0.000 1.434 15 W CA 0.749 58.117 57.345 0.038 0.000 1.320 15 W CB 0.578 30.080 29.460 0.070 0.000 1.363 15 W HN 0.208 8.572 8.180 0.306 0.000 0.565 16 T N 1.225 115.907 114.554 0.214 0.000 2.950 16 T HA 0.142 4.543 4.350 0.085 0.000 0.288 16 T C 0.187 174.940 174.700 0.088 0.000 1.035 16 T CA -2.350 59.810 62.100 0.100 0.000 1.028 16 T CB 2.782 71.663 68.868 0.022 0.000 1.109 16 T HN -0.491 7.852 8.240 0.171 0.000 0.514 17 D N 1.434 121.807 120.400 -0.046 0.000 2.127 17 D HA -0.439 4.211 4.640 0.016 0.000 0.190 17 D C 1.854 178.161 176.300 0.010 0.000 1.000 17 D CA 5.298 59.261 54.000 -0.061 0.000 0.839 17 D CB -0.486 40.207 40.800 -0.179 0.000 0.955 17 D HN 0.486 8.798 8.370 -0.096 0.000 0.446 18 H N -2.359 116.757 119.070 0.077 0.000 2.357 18 H HA -0.270 4.321 4.556 0.058 0.000 0.296 18 H C 2.667 178.052 175.328 0.096 0.000 1.108 18 H CA 2.844 58.932 56.048 0.067 0.000 1.273 18 H CB -0.590 29.198 29.762 0.043 0.000 1.367 18 H HN 0.216 8.176 8.280 -0.534 0.000 0.498 19 E N -0.950 119.393 120.200 0.238 0.000 2.017 19 E HA -0.304 4.168 4.350 0.203 0.000 0.193 19 E C 2.302 179.111 176.600 0.349 0.000 0.997 19 E CA 2.646 59.200 56.400 0.258 0.000 0.804 19 E CB -0.385 29.437 29.700 0.203 0.000 0.757 19 E HN -0.713 7.678 8.360 0.205 0.093 0.448 20 K N -0.207 120.378 120.400 0.308 0.000 2.034 20 K HA -0.435 3.840 4.320 -0.074 0.000 0.214 20 K C 2.528 179.210 176.600 0.137 0.000 1.051 20 K CA 3.480 59.834 56.287 0.111 0.000 0.931 20 K CB -0.270 32.262 32.500 0.054 0.000 0.715 20 K HN 0.045 8.482 8.250 0.311 0.000 0.446 21 E N -2.039 118.244 120.200 0.139 0.000 2.114 21 E HA -0.367 4.044 4.350 0.102 0.000 0.199 21 E C 2.489 179.165 176.600 0.127 0.000 1.008 21 E CA 3.026 59.498 56.400 0.121 0.000 0.810 21 E CB -0.177 29.593 29.700 0.117 0.000 0.739 21 E HN -0.182 8.263 8.360 0.141 0.000 0.456 22 I N -0.560 120.099 120.570 0.150 0.000 2.252 22 I HA -0.450 3.746 4.170 0.043 0.000 0.245 22 I C 1.415 177.622 176.117 0.151 0.000 1.102 22 I CA 3.277 64.643 61.300 0.111 0.000 1.385 22 I CB -0.101 37.965 38.000 0.111 0.000 1.064 22 I HN -0.502 7.714 8.210 0.177 0.100 0.414 23 F N 0.586 120.583 119.950 0.078 0.000 2.154 23 F HA -0.522 4.093 4.527 0.147 0.000 0.301 23 F C 1.177 177.018 175.800 0.067 0.000 1.087 23 F CA 3.925 61.958 58.000 0.056 0.000 1.274 23 F CB 0.094 38.982 39.000 -0.187 0.000 1.009 23 F HN -0.008 8.439 8.300 0.371 0.076 0.485 24 K N -1.207 119.356 120.400 0.272 0.000 2.067 24 K HA -0.297 4.160 4.320 0.230 0.000 0.203 24 K C 1.736 178.426 176.600 0.150 0.000 1.048 24 K CA 3.169 59.581 56.287 0.209 0.000 0.954 24 K CB 0.013 32.610 32.500 0.162 0.000 0.737 24 K HN -0.389 8.011 8.250 0.270 0.012 0.444 25 D N 0.222 120.677 120.400 0.091 0.000 2.204 25 D HA -0.398 4.268 4.640 0.044 0.000 0.189 25 D C 2.697 179.008 176.300 0.019 0.000 1.006 25 D CA 3.659 57.681 54.000 0.037 0.000 0.855 25 D CB -0.348 40.447 40.800 -0.008 0.000 0.946 25 D HN 0.055 8.379 8.370 0.100 0.106 0.448 26 K N -1.979 118.417 120.400 -0.007 0.000 2.031 26 K HA -0.143 4.163 4.320 -0.023 0.000 0.205 26 K C 2.041 178.652 176.600 0.019 0.000 1.049 26 K CA 2.251 58.529 56.287 -0.014 0.000 0.939 26 K CB 0.050 32.528 32.500 -0.038 0.000 0.717 26 K HN -0.733 7.508 8.250 -0.015 0.000 0.438 27 F N 0.913 120.782 119.950 -0.135 0.000 2.063 27 F HA -0.363 4.057 4.527 -0.179 0.000 0.297 27 F C 1.868 177.624 175.800 -0.073 0.000 1.099 27 F CA 3.287 61.206 58.000 -0.136 0.000 1.220 27 F CB -0.114 38.816 39.000 -0.117 0.000 0.972 27 F HN -0.847 7.508 8.300 0.093 0.000 0.487 28 I N -1.618 119.051 120.570 0.165 0.000 2.151 28 I HA -0.565 3.672 4.170 0.111 0.000 0.243 28 I C 1.506 177.570 176.117 -0.089 0.000 1.080 28 I CA 3.012 64.350 61.300 0.062 0.000 1.339 28 I CB -0.248 37.796 38.000 0.073 0.000 1.039 28 I HN -0.147 8.210 8.210 0.242 -0.002 0.409 29 Q N -1.875 117.863 119.800 -0.104 0.000 1.946 29 Q HA -0.154 4.061 4.340 -0.208 0.000 0.199 29 Q C 0.881 176.662 176.000 -0.365 0.000 0.979 29 Q CA 2.144 57.821 55.803 -0.211 0.000 0.834 29 Q CB 0.785 29.432 28.738 -0.151 0.000 0.899 29 Q HN -0.339 7.823 8.270 -0.049 0.078 0.431 30 H N -1.589 117.381 119.070 -0.165 0.000 2.556 30 H HA 0.428 4.863 4.556 -0.202 0.000 0.240 30 H C -2.048 173.051 175.328 -0.382 0.000 1.543 30 H CA -2.968 52.950 56.048 -0.216 0.000 1.287 30 H CB -0.094 29.582 29.762 -0.143 0.000 1.529 30 H HN -0.151 8.103 8.280 -0.044 0.000 0.553 31 P HA 0.084 3.628 4.420 -1.519 -0.035 0.271 31 P C -0.181 176.696 177.300 -0.705 0.000 1.218 31 P CA -0.165 62.364 63.100 -0.951 0.000 0.780 31 P CB 1.217 32.381 31.700 -0.892 0.000 0.901 32 K N -4.127 115.769 120.400 -0.839 0.000 3.160 32 K HA -0.436 3.338 4.320 -0.910 0.000 0.280 32 K C -1.253 174.920 176.600 -0.710 0.000 1.154 32 K CA 1.062 56.909 56.287 -0.733 0.000 0.822 32 K CB -1.160 31.052 32.500 -0.481 0.000 1.239 32 K HN 0.401 7.978 8.250 -1.122 0.000 0.489 33 N N -1.061 117.254 118.700 -0.642 0.000 2.746 33 N HA 0.215 4.730 4.740 -0.375 0.000 0.250 33 N C -0.633 174.701 175.510 -0.293 0.000 1.146 33 N CA -1.195 51.613 53.050 -0.403 0.000 0.828 33 N CB 0.569 38.927 38.487 -0.215 0.000 1.158 33 N HN -0.506 7.467 8.380 -0.627 0.031 0.519 34 F N 2.752 122.693 119.950 -0.015 0.000 2.558 34 F HA -0.112 4.434 4.527 0.031 0.000 0.298 34 F C 1.697 177.518 175.800 0.035 0.000 1.119 34 F CA 1.017 59.040 58.000 0.038 0.000 1.451 34 F CB -0.168 38.891 39.000 0.099 0.000 1.091 34 F HN 0.126 8.126 8.300 -0.500 0.000 0.563 35 G N -1.157 107.723 108.800 0.133 0.000 2.432 35 G HA2 -0.318 3.703 3.960 0.103 0.000 0.219 35 G HA3 -0.318 3.658 3.960 0.027 0.000 0.219 35 G C 0.601 175.527 174.900 0.044 0.000 1.135 35 G CA 1.438 46.583 45.100 0.074 0.000 0.767 35 G HN 0.134 8.417 8.290 0.060 0.043 0.550 36 L N 1.368 122.606 121.223 0.025 0.000 2.187 36 L HA 0.010 4.359 4.340 0.015 0.000 0.197 36 L C 1.097 178.067 176.870 0.166 0.000 1.090 36 L CA 1.716 56.583 54.840 0.046 0.000 0.781 36 L CB 0.561 42.606 42.059 -0.023 0.000 0.956 36 L HN -0.950 7.261 8.230 -0.000 0.019 0.463 37 I N -2.178 118.479 120.570 0.145 0.000 2.285 37 I HA -0.636 3.637 4.170 0.172 0.000 0.253 37 I C 1.879 178.134 176.117 0.229 0.000 1.104 37 I CA 3.864 65.263 61.300 0.164 0.000 1.372 37 I CB -0.673 37.355 38.000 0.047 0.000 1.057 37 I HN -0.742 7.513 8.210 0.076 0.000 0.431 38 A N -2.194 120.752 122.820 0.209 0.000 1.935 38 A HA -0.143 4.297 4.320 0.201 0.000 0.214 38 A C 0.747 178.404 177.584 0.122 0.000 1.178 38 A CA 2.071 54.216 52.037 0.180 0.000 0.640 38 A CB -0.388 18.714 19.000 0.170 0.000 0.825 38 A HN -0.484 7.750 8.150 0.196 0.033 0.447 39 S N -1.067 114.683 115.700 0.084 0.000 2.374 39 S HA -0.278 4.180 4.470 -0.021 0.000 0.227 39 S C 1.864 176.432 174.600 -0.054 0.000 1.037 39 S CA 2.671 60.858 58.200 -0.021 0.000 1.024 39 S CB -0.234 62.903 63.200 -0.105 0.000 0.861 39 S HN -0.222 8.041 8.310 0.099 0.107 0.456 40 Y N -1.915 118.400 120.300 0.026 0.000 2.220 40 Y HA -0.206 4.352 4.550 0.015 0.000 0.291 40 Y C 1.117 177.030 175.900 0.022 0.000 1.129 40 Y CA 3.146 61.261 58.100 0.024 0.000 1.161 40 Y CB 0.787 39.268 38.460 0.035 0.000 0.997 40 Y HN -0.754 7.678 8.280 0.271 0.011 0.522 41 L N -1.944 119.394 121.223 0.192 0.000 2.399 41 L HA 0.031 4.420 4.340 0.082 0.000 0.257 41 L C 0.654 177.546 176.870 0.038 0.000 1.236 41 L CA -0.672 54.224 54.840 0.093 0.000 1.144 41 L CB -2.202 39.903 42.059 0.075 0.000 1.379 41 L HN -0.609 7.688 8.230 0.228 0.069 0.414 42 E N 4.100 124.314 120.200 0.024 0.000 2.097 42 E HA -0.376 3.978 4.350 0.007 0.000 0.196 42 E C 0.442 177.038 176.600 -0.007 0.000 1.000 42 E CA 2.587 58.990 56.400 0.005 0.000 0.804 42 E CB -0.219 29.481 29.700 -0.001 0.000 0.740 42 E HN -0.448 7.899 8.360 0.036 0.034 0.454 43 R N -2.625 117.860 120.500 -0.026 0.000 2.170 43 R HA -0.176 4.154 4.340 -0.018 0.000 0.242 43 R C 0.257 176.516 176.300 -0.068 0.000 1.145 43 R CA 1.383 57.456 56.100 -0.046 0.000 0.984 43 R CB -0.353 29.899 30.300 -0.079 0.000 0.869 43 R HN 0.232 8.483 8.270 -0.024 0.004 0.455 44 K N -1.873 118.481 120.400 -0.076 0.000 2.221 44 K HA 0.304 4.577 4.320 -0.078 0.000 0.243 44 K C -1.247 175.358 176.600 0.009 0.000 0.968 44 K CA -1.824 54.422 56.287 -0.070 0.000 0.846 44 K CB 2.786 35.199 32.500 -0.145 0.000 1.141 44 K HN -0.152 7.895 8.250 -0.059 0.168 0.434 45 S N -1.828 113.893 115.700 0.035 0.000 2.767 45 S HA 0.088 4.586 4.470 0.047 0.000 0.300 45 S C 1.075 175.730 174.600 0.092 0.000 1.123 45 S CA -2.129 56.104 58.200 0.054 0.000 0.992 45 S CB 1.584 64.808 63.200 0.041 0.000 1.138 45 S HN -0.171 8.158 8.310 0.031 0.000 0.550 46 V N 2.555 122.523 119.914 0.090 0.000 2.244 46 V HA -0.110 4.109 4.120 0.166 0.000 0.244 46 V C -0.398 175.749 176.094 0.088 0.000 1.042 46 V CA 3.866 66.240 62.300 0.123 0.000 1.006 46 V CB -1.762 30.131 31.823 0.117 0.000 0.641 46 V HN 0.430 8.663 8.190 0.070 0.000 0.446 47 P HA 0.012 4.424 4.420 -0.013 0.000 0.239 47 P C -0.317 176.991 177.300 0.014 0.000 1.184 47 P CA 1.686 64.795 63.100 0.016 0.000 0.760 47 P CB -0.791 30.924 31.700 0.025 0.000 0.884 48 D N -1.528 118.909 120.400 0.063 0.000 2.216 48 D HA 0.052 4.750 4.640 0.097 0.000 0.208 48 D C 0.921 177.359 176.300 0.230 0.000 0.960 48 D CA 2.973 57.045 54.000 0.120 0.000 0.861 48 D CB 0.299 41.165 40.800 0.109 0.000 0.985 48 D HN -0.546 7.645 8.370 0.075 0.224 0.493 49 C N -0.157 119.286 119.300 0.238 0.000 2.492 49 C HA -0.169 4.712 4.460 0.702 0.000 0.279 49 C C 1.351 176.380 174.990 0.066 0.000 1.335 49 C CA 4.361 63.626 59.018 0.411 0.000 1.734 49 C CB 0.498 28.566 27.740 0.547 0.000 2.027 49 C HN -0.700 7.630 8.230 0.166 0.000 0.496 50 V N 1.104 120.708 119.914 -0.516 0.000 2.418 50 V HA -0.526 2.033 4.120 -2.603 0.000 0.258 50 V C 0.803 176.835 176.094 -0.102 0.000 1.088 50 V CA 4.384 66.081 62.300 -1.004 0.000 1.091 50 V CB 0.147 31.579 31.823 -0.651 0.000 0.669 50 V HN -0.832 7.117 8.190 -0.402 0.000 0.461 51 L N -3.201 118.016 121.223 -0.009 0.000 1.994 51 L HA -0.417 3.888 4.340 -0.058 0.000 0.208 51 L C 1.697 178.643 176.870 0.127 0.000 1.071 51 L CA 3.195 58.058 54.840 0.039 0.000 0.745 51 L CB -0.467 41.608 42.059 0.028 0.000 0.892 51 L HN -0.853 7.335 8.230 -0.021 0.029 0.431 52 Y N -0.530 119.728 120.300 -0.070 0.000 2.062 52 Y HA -0.594 3.710 4.550 -0.410 0.000 0.276 52 Y C 1.296 177.115 175.900 -0.134 0.000 1.189 52 Y CA 3.865 61.759 58.100 -0.344 0.000 1.130 52 Y CB -0.413 37.502 38.460 -0.910 0.000 0.959 52 Y HN -0.491 7.909 8.280 0.201 0.000 0.499 53 Y N -1.906 118.602 120.300 0.347 0.000 2.173 53 Y HA -0.598 4.207 4.550 0.426 0.000 0.282 53 Y C 1.737 177.727 175.900 0.151 0.000 1.192 53 Y CA 3.512 61.866 58.100 0.422 0.000 1.176 53 Y CB -0.446 38.463 38.460 0.749 0.000 0.969 53 Y HN -0.530 8.161 8.280 0.685 0.000 0.519 54 Y N -3.515 116.679 120.300 -0.177 0.000 2.206 54 Y HA -0.330 3.929 4.550 -0.485 0.000 0.292 54 Y C 2.486 178.200 175.900 -0.310 0.000 1.123 54 Y CA 3.012 60.934 58.100 -0.296 0.000 1.142 54 Y CB 0.060 38.455 38.460 -0.109 0.000 1.006 54 Y HN -0.183 8.252 8.280 0.495 0.142 0.518 55 L N -0.615 120.514 121.223 -0.158 0.000 2.021 55 L HA -0.404 3.821 4.340 -0.192 0.000 0.215 55 L C 2.676 179.319 176.870 -0.379 0.000 1.074 55 L CA 3.323 57.986 54.840 -0.296 0.000 0.760 55 L CB -1.316 40.477 42.059 -0.443 0.000 0.889 55 L HN -0.124 7.991 8.230 -0.094 0.058 0.433 56 T N -2.071 112.173 114.554 -0.516 0.000 2.995 56 T HA -0.194 3.911 4.350 -0.409 0.000 0.269 56 T C 0.685 175.205 174.700 -0.300 0.000 1.091 56 T CA 2.912 64.753 62.100 -0.431 0.000 1.128 56 T CB 0.002 68.608 68.868 -0.438 0.000 0.891 56 T HN -0.012 7.860 8.240 -0.613 0.000 0.492 57 K N -0.200 119.996 120.400 -0.341 0.000 3.010 57 K HA 0.217 4.394 4.320 -0.238 0.000 0.211 57 K C -1.875 174.568 176.600 -0.261 0.000 1.146 57 K CA -1.195 54.898 56.287 -0.325 0.000 1.070 57 K CB 0.566 32.758 32.500 -0.513 0.000 0.908 57 K HN -0.671 7.180 8.250 -0.386 0.167 0.463 58 K N 0.652 120.938 120.400 -0.189 0.000 2.334 58 K HA 0.038 4.295 4.320 -0.106 0.000 0.265 58 K C -0.765 175.777 176.600 -0.096 0.000 1.039 58 K CA -0.079 56.136 56.287 -0.121 0.000 0.920 58 K CB 0.181 32.621 32.500 -0.100 0.000 1.160 58 K HN -0.590 7.472 8.250 -0.199 0.068 0.451 59 N N 3.852 122.506 118.700 -0.076 0.000 2.453 59 N HA 0.098 4.802 4.740 -0.060 0.000 0.290 59 N C -0.872 174.615 175.510 -0.039 0.000 1.250 59 N CA -0.664 52.351 53.050 -0.058 0.000 0.815 59 N CB 1.550 40.003 38.487 -0.056 0.000 1.381 59 N HN 0.175 8.510 8.380 -0.074 0.000 0.510 60 E N 1.088 121.268 120.200 -0.032 0.000 2.014 60 E HA 0.103 4.441 4.350 -0.020 0.000 0.275 60 E C -0.751 175.838 176.600 -0.017 0.000 0.997 60 E CA -0.487 55.899 56.400 -0.023 0.000 0.804 60 E CB -0.288 29.399 29.700 -0.022 0.000 1.090 60 E HN 0.075 8.414 8.360 -0.035 0.000 0.401 61 N N 0.000 118.693 118.700 -0.012 0.000 1.763 61 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 61 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 61 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 61 N HN 0.000 8.373 8.380 -0.011 0.000 0.667