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 1lm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENKK GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 A HA 0.000 4.329 4.320 0.014 0.000 0.244 1 A C 0.000 177.667 177.584 0.138 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 2 D N -3.845 116.625 120.400 0.116 0.000 2.119 2 D HA -0.027 4.793 4.640 0.216 -0.051 0.311 2 D C -1.473 174.918 176.300 0.152 0.000 1.155 2 D CA 1.236 55.330 54.000 0.156 0.000 1.036 2 D CB 1.583 42.441 40.800 0.097 0.000 1.855 2 D HN -0.003 8.406 8.370 0.066 0.000 0.523 3 V N 0.711 120.685 119.914 0.100 0.000 2.384 3 V HA 0.169 4.351 4.120 0.103 0.000 0.257 3 V C -0.965 175.185 176.094 0.093 0.000 0.969 3 V CA -0.864 61.490 62.300 0.090 0.000 0.910 3 V CB 0.303 32.166 31.823 0.067 0.000 1.150 3 V HN -0.342 7.893 8.190 0.075 0.000 0.481 4 V N 4.922 124.904 119.914 0.114 0.000 2.814 4 V HA -0.179 4.013 4.120 0.120 0.000 0.307 4 V C -0.880 175.386 176.094 0.286 0.000 1.089 4 V CA 1.920 64.326 62.300 0.178 0.000 1.212 4 V CB 0.628 32.539 31.823 0.147 0.000 0.912 4 V HN -0.347 7.904 8.190 0.103 0.000 0.497 5 T N 5.196 119.932 114.554 0.304 0.000 2.912 5 T HA 0.197 4.674 4.350 0.212 0.000 0.299 5 T C -1.703 173.208 174.700 0.351 0.000 1.052 5 T CA -1.157 61.093 62.100 0.250 0.000 0.996 5 T CB 1.853 70.772 68.868 0.085 0.000 1.070 5 T HN -0.284 8.102 8.240 0.243 0.000 0.465 6 Y N 4.134 124.442 120.300 0.013 0.000 2.322 6 Y HA 0.144 4.733 4.550 0.064 0.000 0.324 6 Y C -1.335 174.547 175.900 -0.031 0.000 1.027 6 Y CA -0.797 57.324 58.100 0.036 0.000 1.179 6 Y CB 2.898 41.438 38.460 0.133 0.000 1.136 6 Y HN 0.292 8.675 8.280 0.172 0.000 0.449 7 E N 5.066 125.291 120.200 0.041 0.000 2.152 7 E HA 0.011 4.376 4.350 0.025 0.000 0.285 7 E C -1.014 175.620 176.600 0.057 0.000 1.043 7 E CA 0.149 56.566 56.400 0.028 0.000 0.839 7 E CB 0.316 30.013 29.700 -0.004 0.000 1.069 7 E HN 0.310 8.647 8.360 -0.039 0.000 0.399 8 N N 5.056 123.802 118.700 0.076 0.000 2.491 8 N HA 0.162 4.966 4.740 0.105 0.000 0.279 8 N C 0.103 175.658 175.510 0.076 0.000 1.236 8 N CA -1.018 52.094 53.050 0.104 0.000 0.982 8 N CB 1.213 39.806 38.487 0.176 0.000 1.194 8 N HN -0.229 8.189 8.380 0.063 0.000 0.582 9 K N -0.641 119.802 120.400 0.071 0.000 2.262 9 K HA -0.071 4.270 4.320 0.036 0.000 0.200 9 K C 0.331 176.957 176.600 0.042 0.000 1.049 9 K CA 1.545 57.859 56.287 0.044 0.000 0.979 9 K CB 0.564 33.083 32.500 0.032 0.000 0.773 9 K HN 0.273 8.571 8.250 0.081 0.000 0.474 10 K N -0.431 120.004 120.400 0.057 0.000 2.800 10 K HA 0.248 4.584 4.320 0.027 0.000 0.185 10 K C -1.345 175.321 176.600 0.111 0.000 1.082 10 K CA -0.943 55.366 56.287 0.035 0.000 0.978 10 K CB -0.484 31.998 32.500 -0.029 0.000 1.364 10 K HN -0.449 7.850 8.250 0.082 0.000 0.592 11 G N 1.883 110.759 108.800 0.127 0.000 2.384 11 G HA2 -0.363 3.652 3.960 0.093 0.000 0.204 11 G HA3 -0.363 3.760 3.960 0.273 0.000 0.204 11 G C -2.619 172.353 174.900 0.119 0.000 1.237 11 G CA -0.519 44.679 45.100 0.163 0.000 1.060 11 G HN -0.351 7.988 8.290 0.082 0.000 0.514 12 N N -1.365 117.349 118.700 0.023 0.000 2.591 12 N HA 0.320 5.117 4.740 -0.035 -0.079 0.263 12 N C -2.100 173.234 175.510 -0.294 0.000 1.308 12 N CA -0.028 52.970 53.050 -0.087 0.000 0.837 12 N CB 4.508 42.959 38.487 -0.060 0.000 1.548 12 N HN -0.119 8.263 8.380 0.003 0.000 0.493 13 V N 0.882 120.576 119.914 -0.367 0.000 2.361 13 V HA 0.365 4.143 4.120 -0.571 0.000 0.252 13 V C -2.071 173.560 176.094 -0.772 0.000 0.986 13 V CA -1.855 60.053 62.300 -0.654 0.000 1.033 13 V CB 0.701 32.025 31.823 -0.831 0.000 1.282 13 V HN 0.121 8.168 8.190 -0.238 0.000 0.514 14 T N 8.596 122.909 114.554 -0.403 0.000 2.761 14 T HA -0.251 4.011 4.350 -0.147 0.000 0.262 14 T C -0.327 174.205 174.700 -0.280 0.000 0.968 14 T CA 2.001 63.955 62.100 -0.244 0.000 1.235 14 T CB -0.572 68.224 68.868 -0.119 0.000 0.925 14 T HN -0.020 8.044 8.240 -0.293 0.000 0.545 15 F N 6.468 126.380 119.950 -0.063 0.000 2.408 15 F HA -0.067 4.344 4.527 -0.193 0.000 0.303 15 F C -0.695 175.003 175.800 -0.170 0.000 1.268 15 F CA 0.764 58.679 58.000 -0.141 0.000 1.218 15 F CB 1.262 40.194 39.000 -0.113 0.000 1.283 15 F HN -0.617 7.654 8.300 -0.048 0.000 0.545 16 D N -1.876 118.490 120.400 -0.056 0.000 2.990 16 D HA 0.218 4.883 4.640 0.042 0.000 0.227 16 D C -2.103 174.268 176.300 0.118 0.000 1.249 16 D CA -0.634 53.317 54.000 -0.083 0.000 0.891 16 D CB 3.449 44.052 40.800 -0.329 0.000 1.647 16 D HN -0.126 8.205 8.370 -0.064 0.000 0.530 17 H N 3.087 122.192 119.070 0.057 0.000 2.367 17 H HA 0.074 4.693 4.556 0.104 0.000 0.304 17 H C 1.255 176.649 175.328 0.110 0.000 1.023 17 H CA 1.684 57.785 56.048 0.089 0.000 1.342 17 H CB 3.259 33.061 29.762 0.067 0.000 1.486 17 H HN 0.894 9.186 8.280 0.238 0.131 0.596 18 K N 0.146 120.655 120.400 0.182 0.000 2.021 18 K HA -0.237 4.120 4.320 0.061 0.000 0.205 18 K C 1.652 178.321 176.600 0.115 0.000 1.047 18 K CA 3.324 59.675 56.287 0.106 0.000 0.943 18 K CB 0.206 32.762 32.500 0.093 0.000 0.725 18 K HN 0.429 8.652 8.250 0.212 0.155 0.439 19 A N -2.605 120.300 122.820 0.142 0.000 2.024 19 A HA -0.246 4.141 4.320 0.112 0.000 0.220 19 A C 2.170 179.892 177.584 0.229 0.000 1.164 19 A CA 2.695 54.826 52.037 0.157 0.000 0.643 19 A CB -0.653 18.439 19.000 0.154 0.000 0.806 19 A HN -0.503 7.731 8.150 0.140 0.000 0.451 20 H N -2.907 116.205 119.070 0.069 0.000 2.344 20 H HA -0.020 4.573 4.556 0.062 0.000 0.307 20 H C 2.035 177.377 175.328 0.024 0.000 1.057 20 H CA 1.585 57.669 56.048 0.060 0.000 1.373 20 H CB 0.240 30.057 29.762 0.091 0.000 1.421 20 H HN -0.199 8.141 8.280 0.299 0.120 0.532 21 A N -0.221 122.670 122.820 0.119 0.000 2.054 21 A HA -0.477 3.916 4.320 0.008 -0.068 0.223 21 A C 1.880 179.471 177.584 0.012 0.000 1.169 21 A CA 3.171 55.222 52.037 0.023 0.000 0.655 21 A CB -0.988 17.999 19.000 -0.022 0.000 0.812 21 A HN 0.610 8.705 8.150 0.139 0.138 0.462 22 E N -2.259 117.957 120.200 0.027 0.000 2.033 22 E HA -0.350 4.005 4.350 0.009 0.000 0.199 22 E C 1.766 178.358 176.600 -0.012 0.000 1.011 22 E CA 2.511 58.917 56.400 0.011 0.000 0.815 22 E CB -0.270 29.443 29.700 0.022 0.000 0.755 22 E HN -0.415 7.951 8.360 0.058 0.029 0.451 23 K N -3.359 117.019 120.400 -0.037 0.000 2.099 23 K HA -0.077 4.219 4.320 -0.040 0.000 0.203 23 K C 1.950 178.514 176.600 -0.060 0.000 1.047 23 K CA 0.442 56.694 56.287 -0.059 0.000 0.963 23 K CB 0.628 33.070 32.500 -0.097 0.000 0.759 23 K HN -0.163 7.988 8.250 -0.045 0.072 0.451 24 L N -1.489 119.693 121.223 -0.069 0.000 1.842 24 L HA -0.194 4.110 4.340 -0.061 0.000 0.229 24 L C 1.571 178.426 176.870 -0.026 0.000 1.096 24 L CA 2.281 57.092 54.840 -0.048 0.000 0.859 24 L CB 0.402 42.449 42.059 -0.020 0.000 0.897 24 L HN 0.117 8.195 8.230 -0.084 0.101 0.445 25 G N -7.010 101.782 108.800 -0.015 0.000 2.244 25 G HA2 -0.220 3.813 3.960 -0.018 0.000 0.163 25 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.163 25 G C -0.112 174.784 174.900 -0.006 0.000 1.064 25 G CA -0.567 44.525 45.100 -0.014 0.000 0.757 25 G HN -0.029 8.257 8.290 -0.008 0.000 0.484 26 C N -2.428 116.872 119.300 0.001 0.000 5.885 26 C HA -0.600 3.923 4.460 0.105 0.000 0.328 26 C C 1.188 176.235 174.990 0.096 0.000 2.433 26 C CA 1.496 60.550 59.018 0.061 0.000 2.197 26 C CB -2.266 25.474 27.740 -0.001 0.000 3.236 26 C HN 0.088 8.312 8.230 -0.010 0.000 0.260 27 D N 3.476 123.908 120.400 0.052 0.000 2.244 27 D HA -0.349 4.403 4.640 0.068 -0.071 0.197 27 D C 1.702 178.009 176.300 0.012 0.000 1.006 27 D CA 2.891 56.915 54.000 0.040 0.000 0.888 27 D CB -0.329 40.480 40.800 0.014 0.000 0.912 27 D HN -0.007 8.355 8.370 0.028 0.024 0.452 28 A N -1.514 121.305 122.820 -0.002 0.000 1.958 28 A HA -0.241 4.060 4.320 -0.031 0.000 0.221 28 A C 0.810 178.361 177.584 -0.056 0.000 1.178 28 A CA 2.058 54.078 52.037 -0.029 0.000 0.642 28 A CB 0.200 19.181 19.000 -0.031 0.000 0.816 28 A HN 0.095 8.118 8.150 0.004 0.129 0.453 29 C N -6.673 112.580 119.300 -0.079 0.000 2.370 29 C HA 0.102 4.470 4.460 -0.152 0.000 0.348 29 C C 0.844 175.697 174.990 -0.228 0.000 1.477 29 C CA 0.461 59.359 59.018 -0.200 0.000 2.302 29 C CB 1.707 29.252 27.740 -0.326 0.000 2.220 29 C HN 0.289 8.363 8.230 -0.033 0.136 0.625 30 H N -0.005 119.053 119.070 -0.020 0.000 2.581 30 H HA 0.040 4.588 4.556 -0.013 0.000 0.369 30 H C -0.866 174.452 175.328 -0.017 0.000 1.351 30 H CA 0.172 56.211 56.048 -0.016 0.000 1.434 30 H CB 1.302 31.056 29.762 -0.013 0.000 1.558 30 H HN -0.080 8.090 8.280 -0.052 0.078 0.608 31 E N -0.350 119.924 120.200 0.123 0.000 2.649 31 E HA 0.066 4.445 4.350 0.049 0.000 0.310 31 E C -0.496 176.131 176.600 0.045 0.000 1.036 31 E CA 0.326 56.760 56.400 0.057 0.000 0.772 31 E CB 0.709 30.426 29.700 0.028 0.000 1.513 31 E HN 0.329 8.780 8.360 0.152 0.000 0.384 32 G N 6.011 114.832 108.800 0.034 0.000 2.920 32 G HA2 -0.358 3.606 3.960 0.007 0.000 0.210 32 G HA3 -0.358 3.609 3.960 0.012 0.000 0.210 32 G C -1.377 173.530 174.900 0.012 0.000 0.806 32 G CA -0.058 45.052 45.100 0.016 0.000 0.853 32 G HN 0.176 8.487 8.290 0.035 0.000 0.333 33 T N 1.677 116.227 114.554 -0.006 0.000 1.377 33 T HA -0.234 4.095 4.350 -0.036 0.000 0.677 33 T C -1.915 172.772 174.700 -0.021 0.000 0.963 33 T CA -0.016 62.073 62.100 -0.019 0.000 3.590 33 T CB 0.053 68.917 68.868 -0.008 0.000 2.055 33 T HN -0.211 8.021 8.240 -0.013 0.000 0.401 34 P HA 0.043 4.431 4.420 -0.054 0.000 0.293 34 P C -0.890 176.380 177.300 -0.051 0.000 1.298 34 P CA -0.388 62.614 63.100 -0.165 0.000 0.757 34 P CB 0.905 32.292 31.700 -0.523 0.000 1.262 35 A N -2.590 120.223 122.820 -0.011 0.000 3.497 35 A HA -0.011 4.307 4.320 -0.003 0.000 0.196 35 A C -1.322 176.298 177.584 0.061 0.000 1.324 35 A CA 0.337 52.388 52.037 0.023 0.000 1.267 35 A CB 0.571 19.588 19.000 0.029 0.000 0.967 35 A HN 0.541 8.687 8.150 -0.005 0.000 0.441 36 K N -2.593 117.880 120.400 0.121 0.000 2.809 36 K HA 0.060 4.455 4.320 0.124 0.000 0.293 36 K C -1.436 175.211 176.600 0.078 0.000 1.061 36 K CA 0.252 56.599 56.287 0.100 0.000 0.837 36 K CB 0.311 32.835 32.500 0.041 0.000 1.524 36 K HN -0.692 7.655 8.250 0.160 0.000 0.370 37 I N -0.897 119.671 120.570 -0.003 0.000 4.310 37 I HA 0.025 4.162 4.170 -0.054 0.000 0.328 37 I C -1.215 174.861 176.117 -0.068 0.000 1.406 37 I CA -0.129 61.129 61.300 -0.070 0.000 1.174 37 I CB 0.733 38.633 38.000 -0.166 0.000 1.279 37 I HN 0.362 8.560 8.210 -0.019 0.000 0.471 38 A N 1.165 123.959 122.820 -0.043 0.000 1.732 38 A HA -0.246 4.062 4.320 -0.020 0.000 0.232 38 A C -1.155 176.395 177.584 -0.056 0.000 1.265 38 A CA 0.680 52.697 52.037 -0.034 0.000 0.721 38 A CB -0.909 18.080 19.000 -0.018 0.000 1.192 38 A HN -0.389 7.747 8.150 -0.024 0.000 0.250 39 I N 0.391 120.914 120.570 -0.077 0.000 2.569 39 I HA 0.154 4.277 4.170 -0.078 0.000 0.296 39 I C -0.872 175.221 176.117 -0.041 0.000 1.028 39 I CA -0.569 60.670 61.300 -0.102 0.000 1.082 39 I CB 1.788 39.645 38.000 -0.238 0.000 1.264 39 I HN -0.111 8.059 8.210 -0.067 0.000 0.429 40 D N 3.411 123.793 120.400 -0.030 0.000 2.090 40 D HA 0.004 4.684 4.640 0.066 0.000 0.132 40 D C -0.848 175.427 176.300 -0.041 0.000 1.489 40 D CA 0.968 54.975 54.000 0.011 0.000 1.067 40 D CB 1.289 42.102 40.800 0.021 0.000 2.840 40 D HN 0.041 8.380 8.370 -0.052 0.000 0.222 41 K N 0.362 120.714 120.400 -0.080 0.000 2.599 41 K HA 0.098 4.221 4.320 -0.329 0.000 0.300 41 K C -1.837 174.701 176.600 -0.103 0.000 1.437 41 K CA 0.743 56.932 56.287 -0.164 0.000 0.989 41 K CB -0.436 31.997 32.500 -0.113 0.000 1.423 41 K HN 0.039 8.257 8.250 -0.053 0.000 0.507 42 K N -3.663 116.683 120.400 -0.090 0.000 1.927 42 K HA -0.087 4.244 4.320 0.018 0.000 0.127 42 K C -0.498 176.116 176.600 0.023 0.000 2.420 42 K CA 0.427 56.709 56.287 -0.009 0.000 1.187 42 K CB -0.505 31.992 32.500 -0.005 0.000 2.694 42 K HN -0.200 7.976 8.250 -0.123 0.000 0.406 43 S N 0.721 116.423 115.700 0.002 0.000 2.427 43 S HA -0.027 4.460 4.470 0.027 0.000 0.224 43 S C 1.802 176.425 174.600 0.039 0.000 1.047 43 S CA 1.558 59.767 58.200 0.015 0.000 0.953 43 S CB -0.202 62.991 63.200 -0.012 0.000 0.824 43 S HN 0.108 8.405 8.310 -0.021 0.000 0.502 44 A N 1.094 123.927 122.820 0.021 0.000 2.131 44 A HA -0.233 4.129 4.320 0.071 0.000 0.220 44 A C 0.169 177.889 177.584 0.226 0.000 1.158 44 A CA 2.407 54.492 52.037 0.079 0.000 0.665 44 A CB -0.755 18.273 19.000 0.047 0.000 0.795 44 A HN 0.406 8.543 8.150 -0.023 0.000 0.460 45 H N -6.313 112.791 119.070 0.058 0.000 2.586 45 H HA 0.007 4.609 4.556 0.078 0.000 0.273 45 H C -0.621 174.734 175.328 0.044 0.000 0.997 45 H CA -0.585 55.500 56.048 0.061 0.000 1.177 45 H CB 0.344 30.141 29.762 0.058 0.000 1.471 45 H HN 0.040 8.365 8.280 0.156 0.049 0.538 46 K N -0.457 120.030 120.400 0.145 0.000 2.401 46 K HA 0.133 4.498 4.320 0.074 0.000 0.255 46 K C -0.439 176.192 176.600 0.053 0.000 1.062 46 K CA -1.466 54.868 56.287 0.079 0.000 0.999 46 K CB 2.004 34.537 32.500 0.055 0.000 1.415 46 K HN 0.097 8.196 8.250 0.130 0.229 0.576 47 D N -0.389 120.027 120.400 0.026 0.000 2.254 47 D HA -0.313 4.565 4.640 0.006 -0.234 0.201 47 D C 1.315 177.612 176.300 -0.007 0.000 0.998 47 D CA 3.430 57.433 54.000 0.005 0.000 0.885 47 D CB -0.309 40.487 40.800 -0.007 0.000 0.915 47 D HN 0.293 8.676 8.370 0.023 0.000 0.460 48 A N -1.506 121.315 122.820 0.002 0.000 1.882 48 A HA -0.347 3.947 4.320 -0.043 0.000 0.220 48 A C 1.015 178.595 177.584 -0.006 0.000 1.253 48 A CA 2.774 54.803 52.037 -0.013 0.000 0.664 48 A CB -0.479 18.520 19.000 -0.001 0.000 0.838 48 A HN -0.372 7.755 8.150 0.013 0.031 0.460 49 C N -2.399 116.933 119.300 0.053 0.000 2.598 49 C HA -0.020 4.451 4.460 0.018 0.000 0.291 49 C C 0.225 175.250 174.990 0.058 0.000 1.437 49 C CA 0.845 59.916 59.018 0.087 0.000 1.864 49 C CB 0.999 28.880 27.740 0.234 0.000 2.068 49 C HN -0.421 7.859 8.230 0.084 0.000 0.618 50 K N 0.779 121.246 120.400 0.111 0.000 2.253 50 K HA -0.274 4.133 4.320 0.145 0.000 0.273 50 K C -0.777 175.841 176.600 0.029 0.000 1.118 50 K CA 2.412 58.753 56.287 0.090 0.000 1.100 50 K CB -1.562 30.979 32.500 0.069 0.000 0.932 50 K HN -0.216 8.109 8.250 0.126 0.000 0.433 51 T N 1.111 115.664 114.554 -0.001 0.000 4.035 51 T HA -0.032 4.314 4.350 -0.007 0.000 0.327 51 T C -0.616 174.047 174.700 -0.061 0.000 0.826 51 T CA 1.975 64.057 62.100 -0.030 0.000 1.268 51 T CB 0.999 69.843 68.868 -0.040 0.000 0.917 51 T HN 0.136 8.382 8.240 0.009 0.000 0.477 52 C N 4.552 123.754 119.300 -0.163 0.000 2.582 52 C HA 0.141 4.544 4.460 -0.095 0.000 0.477 52 C C -0.866 173.963 174.990 -0.269 0.000 1.221 52 C CA -0.786 58.117 59.018 -0.190 0.000 1.572 52 C CB -3.315 24.303 27.740 -0.203 0.000 1.866 52 C HN -0.083 8.008 8.230 -0.232 0.000 0.594 53 H N 0.098 119.172 119.070 0.006 0.000 2.192 53 H HA -0.001 4.557 4.556 0.004 0.000 0.176 53 H C -0.284 175.045 175.328 0.002 0.000 0.901 53 H CA 0.203 56.257 56.048 0.009 0.000 0.923 53 H CB 2.405 32.182 29.762 0.025 0.000 1.057 53 H HN -0.496 7.762 8.280 0.049 0.051 0.394 54 K N 0.683 121.161 120.400 0.131 0.000 1.985 54 K HA -0.233 4.125 4.320 0.063 0.000 0.234 54 K C -0.366 176.260 176.600 0.043 0.000 1.140 54 K CA 1.836 58.164 56.287 0.067 0.000 1.141 54 K CB -1.449 31.079 32.500 0.046 0.000 1.165 54 K HN 0.134 8.458 8.250 0.123 0.000 0.301 55 S N 1.214 116.940 115.700 0.043 0.000 5.633 55 S HA -0.021 4.460 4.470 0.018 0.000 0.090 55 S C -0.315 174.299 174.600 0.023 0.000 1.112 55 S CA 0.305 58.520 58.200 0.025 0.000 1.357 55 S CB 0.805 64.015 63.200 0.017 0.000 1.491 55 S HN 0.483 8.810 8.310 0.051 0.014 0.443 56 N N 1.935 120.657 118.700 0.036 0.000 2.545 56 N HA 0.237 4.987 4.740 0.016 0.000 0.289 56 N C -0.232 175.298 175.510 0.032 0.000 1.279 56 N CA -0.083 52.983 53.050 0.027 0.000 0.824 56 N CB 2.559 41.058 38.487 0.020 0.000 1.395 56 N HN -0.241 8.173 8.380 0.057 0.000 0.526 57 N N -2.266 116.444 118.700 0.017 0.000 2.629 57 N HA -0.330 4.413 4.740 0.005 0.000 0.220 57 N C -0.490 175.014 175.510 -0.009 0.000 0.198 57 N CA 2.087 55.139 53.050 0.003 0.000 4.104 57 N CB -0.718 37.761 38.487 -0.012 0.000 0.889 57 N HN 0.414 8.801 8.380 0.012 0.000 0.227 58 G N -1.102 107.692 108.800 -0.010 0.000 2.475 58 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.198 58 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.198 58 G C -2.874 172.012 174.900 -0.022 0.000 2.226 58 G CA -0.239 44.854 45.100 -0.012 0.000 1.626 58 G HN 0.049 8.285 8.290 -0.003 0.053 0.534 59 P HA 0.241 4.641 4.420 -0.033 0.000 0.280 59 P C -1.540 175.710 177.300 -0.084 0.000 1.300 59 P CA 0.344 63.415 63.100 -0.049 0.000 0.785 59 P CB -0.539 31.133 31.700 -0.047 0.000 0.874 60 T N 3.622 118.146 114.554 -0.051 0.000 2.969 60 T HA 0.079 4.348 4.350 -0.136 0.000 0.250 60 T C -0.000 174.687 174.700 -0.021 0.000 1.021 60 T CA 0.827 62.901 62.100 -0.044 0.000 1.003 60 T CB 1.097 69.986 68.868 0.035 0.000 1.040 60 T HN 0.307 8.531 8.240 -0.026 0.000 0.492 61 K N 1.094 121.482 120.400 -0.020 0.000 2.836 61 K HA 0.150 4.457 4.320 -0.022 0.000 0.300 61 K C -1.014 175.573 176.600 -0.021 0.000 1.004 61 K CA -0.767 55.508 56.287 -0.021 0.000 1.140 61 K CB 0.288 32.776 32.500 -0.020 0.000 1.458 61 K HN -0.525 7.712 8.250 -0.021 0.000 0.550 62 C N 0.996 120.282 119.300 -0.023 0.000 2.431 62 C HA -0.234 4.231 4.460 0.008 0.000 0.397 62 C C 1.153 176.144 174.990 0.002 0.000 1.436 62 C CA 2.769 61.782 59.018 -0.008 0.000 1.596 62 C CB -1.477 26.248 27.740 -0.024 0.000 2.550 62 C HN 0.075 8.286 8.230 -0.032 0.000 0.596 63 G N 6.433 115.250 108.800 0.029 0.000 2.284 63 G HA2 -0.295 3.848 3.960 0.035 0.000 0.230 63 G HA3 -0.295 3.666 3.960 0.002 0.000 0.230 63 G C 0.486 175.382 174.900 -0.007 0.000 1.021 63 G CA 0.474 45.584 45.100 0.018 0.000 0.619 63 G HN 0.162 8.495 8.290 0.072 0.000 0.510 64 G N 1.729 110.512 108.800 -0.027 0.000 2.628 64 G HA2 -0.346 3.625 3.960 -0.090 0.000 0.217 64 G HA3 -0.346 3.587 3.960 -0.107 -0.037 0.217 64 G C 0.515 175.352 174.900 -0.105 0.000 1.240 64 G CA 2.315 47.365 45.100 -0.083 0.000 0.792 64 G HN 0.481 8.563 8.290 -0.017 0.198 0.593 65 C N -1.238 117.996 119.300 -0.109 0.000 3.047 65 C HA -0.080 4.252 4.460 -0.214 0.000 0.286 65 C C -0.245 174.625 174.990 -0.200 0.000 1.337 65 C CA 0.241 59.128 59.018 -0.218 0.000 1.696 65 C CB -0.252 27.287 27.740 -0.334 0.000 2.160 65 C HN -0.098 8.099 8.230 -0.056 0.000 0.545 66 H N 0.987 120.025 119.070 -0.054 0.000 3.643 66 H HA -0.188 4.516 4.556 -0.042 -0.173 0.219 66 H C -0.228 175.079 175.328 -0.036 0.000 1.120 66 H CA -0.083 55.943 56.048 -0.036 0.000 1.448 66 H CB -1.850 27.906 29.762 -0.010 0.000 1.639 66 H HN -0.301 7.903 8.280 -0.127 0.000 0.574 67 I N 5.275 125.857 120.570 0.020 0.000 3.136 67 I HA -0.424 3.743 4.170 -0.006 0.000 0.298 67 I C -1.464 174.670 176.117 0.028 0.000 1.232 67 I CA 1.495 62.799 61.300 0.007 0.000 1.379 67 I CB -0.295 37.698 38.000 -0.012 0.000 1.411 67 I HN -0.198 7.996 8.210 -0.028 0.000 0.532 68 K N 0.000 120.413 120.400 0.022 0.000 0.000 68 K HA 0.000 4.331 4.320 0.019 0.000 0.000 68 K CA 0.000 56.297 56.287 0.017 0.000 0.000 68 K CB 0.000 32.512 32.500 0.020 0.000 0.000 68 K HN 0.000 8.258 8.250 0.014 0.000 0.000