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 2cvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVKFKYKGE ELQVDISKIK KVWRVGKMIS FTYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QK 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 4.308 4.320 -0.019 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N -0.903 113.636 114.554 -0.025 0.000 2.916 2 T HA 0.358 4.686 4.350 -0.038 0.000 0.292 2 T C -1.047 173.633 174.700 -0.033 0.000 1.064 2 T CA -1.276 60.807 62.100 -0.029 0.000 1.011 2 T CB 2.377 71.235 68.868 -0.017 0.000 1.152 2 T HN -0.279 7.949 8.240 -0.021 0.000 0.510 3 V N 2.522 122.412 119.914 -0.041 0.000 2.487 3 V HA 0.181 4.287 4.120 -0.024 0.000 0.298 3 V C -0.864 175.235 176.094 0.009 0.000 1.028 3 V CA -0.861 61.418 62.300 -0.035 0.000 0.860 3 V CB 2.021 33.790 31.823 -0.090 0.000 0.991 3 V HN 0.154 8.316 8.190 -0.046 0.000 0.427 4 K N 6.179 126.601 120.400 0.037 0.000 2.237 4 K HA 0.125 4.482 4.320 0.061 0.000 0.270 4 K C -0.777 175.932 176.600 0.181 0.000 1.015 4 K CA 0.601 56.931 56.287 0.072 0.000 0.949 4 K CB 0.835 33.360 32.500 0.041 0.000 0.976 4 K HN 0.359 8.622 8.250 0.022 0.000 0.472 5 F N 4.070 124.011 119.950 -0.015 0.000 3.256 5 F HA 0.102 4.639 4.527 0.018 0.000 0.406 5 F C -2.414 173.405 175.800 0.033 0.000 1.157 5 F CA -0.746 57.259 58.000 0.010 0.000 1.278 5 F CB 1.780 40.784 39.000 0.007 0.000 2.424 5 F HN 0.088 8.467 8.300 0.131 0.000 0.675 6 K N 2.396 122.644 120.400 -0.253 0.000 2.339 6 K HA 0.019 4.383 4.320 -0.139 -0.127 0.286 6 K C -1.272 175.097 176.600 -0.385 0.000 1.050 6 K CA -0.485 55.663 56.287 -0.232 0.000 0.956 6 K CB 0.172 32.594 32.500 -0.129 0.000 0.990 6 K HN -0.412 7.751 8.250 -0.145 0.000 0.475 7 Y N 7.971 128.033 120.300 -0.396 0.000 2.153 7 Y HA -0.227 4.003 4.550 -0.534 0.000 0.289 7 Y C -0.304 175.476 175.900 -0.200 0.000 1.119 7 Y CA 2.525 60.416 58.100 -0.348 0.000 1.116 7 Y CB 0.886 39.236 38.460 -0.182 0.000 1.004 7 Y HN 0.145 8.390 8.280 -0.059 0.000 0.501 8 K N -3.327 116.965 120.400 -0.180 0.000 3.399 8 K HA 0.238 4.394 4.320 -0.273 0.000 0.266 8 K C 0.041 176.582 176.600 -0.099 0.000 1.604 8 K CA -0.520 55.640 56.287 -0.211 0.000 1.249 8 K CB 1.099 33.486 32.500 -0.189 0.000 2.455 8 K HN -0.208 8.053 8.250 0.018 0.000 0.543 9 G N -0.202 108.570 108.800 -0.046 0.000 3.523 9 G HA2 0.230 4.166 3.960 -0.040 0.000 0.270 9 G HA3 0.230 4.177 3.960 -0.023 0.000 0.270 9 G C -0.896 173.999 174.900 -0.008 0.000 1.134 9 G CA -0.187 44.896 45.100 -0.029 0.000 0.825 9 G HN -0.089 8.184 8.290 -0.028 0.000 0.534 10 E N 0.749 120.951 120.200 0.004 0.000 2.255 10 E HA 0.215 4.571 4.350 0.010 0.000 0.256 10 E C -1.364 175.239 176.600 0.006 0.000 0.887 10 E CA -1.011 55.399 56.400 0.016 0.000 0.782 10 E CB 1.774 31.499 29.700 0.041 0.000 1.214 10 E HN -0.190 8.071 8.360 0.000 0.099 0.417 11 E N 4.520 124.719 120.200 -0.002 0.000 2.360 11 E HA -0.102 4.233 4.350 -0.024 0.000 0.269 11 E C -1.533 175.074 176.600 0.011 0.000 1.022 11 E CA 0.390 56.786 56.400 -0.006 0.000 0.887 11 E CB 0.527 30.225 29.700 -0.005 0.000 0.990 11 E HN 0.225 8.585 8.360 -0.001 0.000 0.426 12 L N 2.840 124.075 121.223 0.021 0.000 2.393 12 L HA 0.288 4.644 4.340 0.026 0.000 0.260 12 L C -1.533 175.369 176.870 0.053 0.000 1.002 12 L CA -1.295 53.568 54.840 0.039 0.000 0.818 12 L CB 3.328 45.424 42.059 0.062 0.000 1.369 12 L HN 0.014 8.250 8.230 0.009 0.000 0.412 13 Q N -0.528 119.283 119.800 0.018 0.000 2.372 13 Q HA 0.853 5.396 4.340 0.029 -0.186 0.273 13 Q C -0.939 175.032 176.000 -0.049 0.000 1.078 13 Q CA -1.359 54.447 55.803 0.004 0.000 0.806 13 Q CB 3.807 32.546 28.738 0.002 0.000 1.332 13 Q HN 0.150 8.422 8.270 0.005 0.000 0.435 14 V N -0.997 118.871 119.914 -0.076 0.000 2.656 14 V HA 0.436 4.498 4.120 -0.097 0.000 0.307 14 V C -1.442 174.600 176.094 -0.087 0.000 1.051 14 V CA -1.688 60.541 62.300 -0.119 0.000 0.893 14 V CB 2.883 34.574 31.823 -0.219 0.000 0.999 14 V HN -0.002 8.156 8.190 -0.053 0.000 0.426 15 D N 3.296 123.668 120.400 -0.046 0.000 2.304 15 D HA 0.136 4.749 4.640 -0.045 0.000 0.247 15 D C 0.719 176.981 176.300 -0.062 0.000 1.089 15 D CA -0.127 53.850 54.000 -0.040 0.000 0.910 15 D CB 1.973 42.768 40.800 -0.007 0.000 1.199 15 D HN 0.091 8.453 8.370 -0.014 0.000 0.426 16 I N 2.345 122.873 120.570 -0.070 0.000 2.617 16 I HA -0.218 3.871 4.170 -0.134 0.000 0.256 16 I C 0.413 176.498 176.117 -0.053 0.000 1.167 16 I CA 1.912 63.159 61.300 -0.088 0.000 1.469 16 I CB 0.220 38.170 38.000 -0.084 0.000 1.098 16 I HN 0.516 8.692 8.210 -0.057 0.000 0.436 17 S N -2.697 112.986 115.700 -0.029 0.000 2.470 17 S HA -0.168 4.293 4.470 -0.014 0.000 0.225 17 S C 0.613 175.215 174.600 0.004 0.000 1.006 17 S CA 1.545 59.738 58.200 -0.012 0.000 0.934 17 S CB 0.501 63.697 63.200 -0.007 0.000 0.778 17 S HN -0.508 7.937 8.310 -0.029 -0.152 0.517 18 K N -0.831 119.576 120.400 0.012 0.000 2.361 18 K HA -0.086 4.255 4.320 0.034 0.000 0.196 18 K C -0.120 176.513 176.600 0.056 0.000 1.039 18 K CA 0.277 56.586 56.287 0.037 0.000 1.001 18 K CB 0.560 33.092 32.500 0.054 0.000 0.795 18 K HN -0.791 7.569 8.250 0.001 -0.109 0.495 19 I N 0.253 120.845 120.570 0.038 0.000 2.372 19 I HA -0.268 3.978 4.170 0.127 0.000 0.298 19 I C -0.275 175.874 176.117 0.052 0.000 1.137 19 I CA 0.980 62.317 61.300 0.061 0.000 1.314 19 I CB -1.316 36.671 38.000 -0.021 0.000 1.444 19 I HN -0.716 7.346 8.210 0.003 0.150 0.541 20 K N 6.441 126.886 120.400 0.075 0.000 2.078 20 K HA -0.108 4.244 4.320 0.053 0.000 0.203 20 K C 0.716 177.380 176.600 0.107 0.000 1.043 20 K CA 1.225 57.555 56.287 0.071 0.000 0.960 20 K CB 0.578 33.116 32.500 0.063 0.000 0.761 20 K HN -0.225 8.078 8.250 0.087 0.000 0.448 21 K N -0.411 120.077 120.400 0.147 0.000 2.379 21 K HA -0.019 4.451 4.320 0.250 0.000 0.284 21 K C -1.302 175.437 176.600 0.233 0.000 1.044 21 K CA -0.068 56.369 56.287 0.251 0.000 0.974 21 K CB 0.042 32.739 32.500 0.328 0.000 0.962 21 K HN -0.130 8.197 8.250 0.129 0.000 0.474 22 V N 3.573 123.664 119.914 0.294 0.000 2.882 22 V HA 0.194 4.214 4.120 -0.167 0.000 0.295 22 V C -1.916 174.350 176.094 0.288 0.000 1.273 22 V CA -0.629 61.731 62.300 0.100 0.000 0.949 22 V CB 3.310 35.150 31.823 0.029 0.000 1.071 22 V HN 0.108 8.525 8.190 0.377 0.000 0.432 23 W N 6.098 127.431 121.300 0.055 0.000 3.439 23 W HA 0.437 5.113 4.660 0.027 0.000 0.323 23 W C -2.303 174.239 176.519 0.038 0.000 1.174 23 W CA -1.030 56.336 57.345 0.036 0.000 1.224 23 W CB 1.432 30.908 29.460 0.026 0.000 1.348 23 W HN -0.275 7.560 8.180 -0.575 0.000 0.498 24 R N 3.580 124.169 120.500 0.148 0.000 2.298 24 R HA -0.004 4.323 4.340 -0.022 0.000 0.310 24 R C -0.768 175.615 176.300 0.138 0.000 1.068 24 R CA -0.064 56.075 56.100 0.066 0.000 0.957 24 R CB 0.447 30.779 30.300 0.052 0.000 1.003 24 R HN 0.239 8.618 8.270 0.183 0.000 0.454 25 V N 4.220 124.193 119.914 0.098 0.000 2.882 25 V HA 0.074 4.263 4.120 0.115 0.000 0.295 25 V C -1.019 175.122 176.094 0.078 0.000 1.273 25 V CA -0.392 61.987 62.300 0.132 0.000 0.949 25 V CB 2.273 34.248 31.823 0.254 0.000 1.071 25 V HN 0.014 8.218 8.190 0.023 0.000 0.432 26 G N 7.263 116.102 108.800 0.064 0.000 2.645 26 G HA2 -0.299 3.687 3.960 0.043 0.000 0.239 26 G HA3 -0.299 3.691 3.960 0.050 0.000 0.239 26 G C -0.967 173.953 174.900 0.034 0.000 1.331 26 G CA -0.128 45.000 45.100 0.047 0.000 0.890 26 G HN -0.104 8.226 8.290 0.067 0.000 0.572 27 K N -1.261 119.156 120.400 0.029 0.000 2.044 27 K HA -0.165 4.318 4.320 0.021 -0.150 0.204 27 K C 0.595 177.207 176.600 0.020 0.000 1.045 27 K CA 0.659 56.960 56.287 0.023 0.000 0.951 27 K CB 0.861 33.375 32.500 0.024 0.000 0.738 27 K HN 0.031 8.300 8.250 0.032 0.000 0.443 28 M N 0.059 119.672 119.600 0.023 0.000 2.184 28 M HA -0.213 4.413 4.480 0.026 -0.131 0.351 28 M C -0.561 175.735 176.300 -0.006 0.000 1.395 28 M CA 0.070 55.382 55.300 0.020 0.000 1.117 28 M CB 0.282 32.901 32.600 0.030 0.000 1.708 28 M HN -0.661 7.646 8.290 0.027 0.000 0.468 29 I N 5.328 125.891 120.570 -0.012 0.000 2.436 29 I HA 0.027 4.146 4.170 -0.085 0.000 0.289 29 I C -0.216 175.854 176.117 -0.079 0.000 1.083 29 I CA -1.779 59.486 61.300 -0.058 0.000 1.372 29 I CB -1.850 36.119 38.000 -0.052 0.000 1.408 29 I HN 0.215 8.428 8.210 0.005 0.000 0.516 30 S N 6.881 122.413 115.700 -0.281 0.000 2.617 30 S HA 0.176 4.460 4.470 -0.310 0.000 0.269 30 S C -0.821 173.440 174.600 -0.565 0.000 1.292 30 S CA 0.774 58.707 58.200 -0.445 0.000 1.010 30 S CB 1.215 64.104 63.200 -0.519 0.000 0.944 30 S HN 0.191 8.313 8.310 -0.313 0.000 0.536 31 F N -3.841 115.762 119.950 -0.578 0.000 2.773 31 F HA 0.434 4.525 4.527 -0.726 0.000 0.314 31 F C -2.423 173.244 175.800 -0.222 0.000 1.160 31 F CA -1.081 56.634 58.000 -0.475 0.000 0.920 31 F CB 2.468 41.300 39.000 -0.279 0.000 1.323 31 F HN -0.166 7.683 8.300 -0.752 0.000 0.457 32 T N -0.534 114.083 114.554 0.105 0.000 3.064 32 T HA 0.409 4.694 4.350 -0.108 0.000 0.367 32 T C -1.059 173.731 174.700 0.150 0.000 1.202 32 T CA -1.548 60.581 62.100 0.049 0.000 1.133 32 T CB 0.550 69.478 68.868 0.100 0.000 1.074 32 T HN -0.052 8.304 8.240 0.194 0.000 0.519 33 Y N 1.436 121.840 120.300 0.174 0.000 2.402 33 Y HA -0.113 4.522 4.550 0.141 0.000 0.333 33 Y C -1.768 174.179 175.900 0.078 0.000 1.076 33 Y CA -1.936 56.258 58.100 0.156 0.000 1.299 33 Y CB 0.428 39.008 38.460 0.202 0.000 1.197 33 Y HN -0.196 8.234 8.280 0.249 0.000 0.517 34 D N 3.473 123.934 120.400 0.101 0.000 2.317 34 D HA -0.129 4.468 4.640 -0.071 0.000 0.252 34 D C -0.736 175.610 176.300 0.078 0.000 1.174 34 D CA 0.858 54.870 54.000 0.019 0.000 0.866 34 D CB 1.157 41.981 40.800 0.039 0.000 1.127 34 D HN -0.081 8.385 8.370 0.161 0.000 0.467 35 E N 7.501 127.710 120.200 0.015 0.000 2.777 35 E HA 0.208 4.613 4.350 0.092 0.000 0.375 35 E C -1.635 174.984 176.600 0.032 0.000 1.093 35 E CA -0.049 56.403 56.400 0.088 0.000 0.755 35 E CB 0.366 30.221 29.700 0.259 0.000 1.595 35 E HN 0.069 8.381 8.360 -0.079 0.000 0.380 36 G N 1.610 110.421 108.800 0.018 0.000 3.724 36 G HA2 -0.043 3.927 3.960 0.017 0.000 0.212 36 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.212 36 G C 0.035 174.936 174.900 0.002 0.000 0.928 36 G CA 0.297 45.401 45.100 0.007 0.000 0.879 36 G HN 0.051 8.355 8.290 0.024 0.000 0.424 37 G N 0.217 109.016 108.800 -0.002 0.000 2.182 37 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 37 G HA3 -0.309 3.653 3.960 0.004 0.000 0.248 37 G C -0.006 174.890 174.900 -0.006 0.000 1.042 37 G CA 0.107 45.207 45.100 -0.000 0.000 0.775 37 G HN -0.107 8.180 8.290 -0.005 0.000 0.501 38 G N -2.325 106.465 108.800 -0.015 0.000 3.758 38 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.206 38 G HA3 -0.179 3.774 3.960 -0.012 0.000 0.206 38 G C -0.137 174.747 174.900 -0.027 0.000 0.946 38 G CA -0.217 44.872 45.100 -0.017 0.000 0.885 38 G HN -0.199 8.058 8.290 -0.021 0.019 0.392 39 K N 0.265 120.645 120.400 -0.032 0.000 2.044 39 K HA 0.006 4.303 4.320 -0.037 0.000 0.204 39 K C -0.969 175.585 176.600 -0.076 0.000 1.049 39 K CA 0.800 57.060 56.287 -0.045 0.000 0.945 39 K CB 0.208 32.685 32.500 -0.038 0.000 0.724 39 K HN -0.180 8.055 8.250 -0.026 0.000 0.440 40 T N -0.852 113.642 114.554 -0.101 0.000 1.726 40 T HA -0.299 3.935 4.350 -0.192 0.000 0.622 40 T C -0.154 174.378 174.700 -0.280 0.000 0.932 40 T CA 0.503 62.501 62.100 -0.171 0.000 3.307 40 T CB -0.745 68.057 68.868 -0.109 0.000 1.917 40 T HN -0.408 7.787 8.240 -0.075 0.000 0.408 41 G N 0.648 109.139 108.800 -0.515 0.000 2.651 41 G HA2 0.147 3.930 3.960 -0.295 0.000 0.260 41 G HA3 0.147 3.624 3.960 -0.804 0.000 0.260 41 G C -1.759 172.726 174.900 -0.690 0.000 1.216 41 G CA -0.088 44.636 45.100 -0.627 0.000 0.913 41 G HN 0.099 8.070 8.290 -0.533 0.000 0.535 42 R N -2.513 117.775 120.500 -0.354 0.000 2.594 42 R HA 0.212 4.351 4.340 -0.334 0.000 0.265 42 R C -1.102 175.097 176.300 -0.170 0.000 1.070 42 R CA -0.553 55.393 56.100 -0.256 0.000 0.909 42 R CB 4.098 34.292 30.300 -0.177 0.000 1.243 42 R HN 0.060 8.225 8.270 -0.176 0.000 0.455 43 G N 0.033 108.572 108.800 -0.435 0.000 2.677 43 G HA2 0.351 4.205 3.960 -0.176 0.000 0.283 43 G HA3 0.351 4.152 3.960 -0.265 0.000 0.283 43 G C -3.115 171.399 174.900 -0.643 0.000 1.221 43 G CA 0.774 45.642 45.100 -0.387 0.000 0.851 43 G HN -0.232 7.622 8.290 -0.726 0.000 0.504 44 A N -2.063 120.515 122.820 -0.403 0.000 2.536 44 A HA 0.461 4.725 4.320 -0.292 -0.119 0.293 44 A C -2.200 175.415 177.584 0.051 0.000 1.119 44 A CA -0.390 51.532 52.037 -0.191 0.000 0.654 44 A CB 3.409 22.360 19.000 -0.082 0.000 1.291 44 A HN 0.016 8.050 8.150 -0.193 0.000 0.439 45 V N 0.157 120.137 119.914 0.111 0.000 2.852 45 V HA 0.222 4.456 4.120 0.190 0.000 0.300 45 V C -1.491 174.648 176.094 0.075 0.000 1.205 45 V CA -0.969 61.398 62.300 0.110 0.000 0.940 45 V CB 3.648 35.485 31.823 0.023 0.000 1.047 45 V HN -0.064 8.176 8.190 0.084 0.000 0.429 46 S N 7.873 123.625 115.700 0.087 0.000 2.600 46 S HA 0.074 4.571 4.470 0.044 0.000 0.265 46 S C -0.067 174.552 174.600 0.032 0.000 1.325 46 S CA 0.754 58.986 58.200 0.054 0.000 1.002 46 S CB 0.703 63.937 63.200 0.056 0.000 0.921 46 S HN 0.353 8.740 8.310 0.129 0.000 0.554 47 E N -0.655 119.557 120.200 0.020 0.000 2.405 47 E HA 0.218 4.568 4.350 0.000 0.000 0.214 47 E C 0.057 176.663 176.600 0.010 0.000 1.101 47 E CA 0.135 56.539 56.400 0.008 0.000 1.254 47 E CB -0.509 29.193 29.700 0.003 0.000 1.240 47 E HN 0.402 8.776 8.360 0.022 0.000 0.439 48 K N 0.661 121.071 120.400 0.017 0.000 2.167 48 K HA -0.080 4.246 4.320 0.011 0.000 0.203 48 K C -0.201 176.405 176.600 0.010 0.000 1.052 48 K CA 1.406 57.701 56.287 0.014 0.000 0.956 48 K CB 0.104 32.615 32.500 0.019 0.000 0.735 48 K HN -0.229 7.937 8.250 0.024 0.098 0.451 49 D N -1.613 118.793 120.400 0.010 0.000 2.934 49 D HA 0.060 4.700 4.640 0.001 0.000 0.249 49 D C -1.648 174.651 176.300 -0.001 0.000 1.293 49 D CA 0.479 54.482 54.000 0.004 0.000 0.812 49 D CB 0.192 40.996 40.800 0.008 0.000 1.439 49 D HN -0.210 8.149 8.370 0.015 0.020 0.555 50 A N 2.294 125.107 122.820 -0.012 0.000 2.313 50 A HA 0.211 4.513 4.320 -0.030 0.000 0.261 50 A C -1.585 175.981 177.584 -0.030 0.000 1.090 50 A CA -1.244 50.776 52.037 -0.028 0.000 0.807 50 A CB -0.575 18.401 19.000 -0.039 0.000 1.055 50 A HN -0.070 8.074 8.150 -0.010 0.000 0.492 51 P HA 0.034 4.439 4.420 -0.026 0.000 0.271 51 P C 0.182 177.463 177.300 -0.032 0.000 1.244 51 P CA -0.596 62.483 63.100 -0.036 0.000 0.793 51 P CB 0.742 32.412 31.700 -0.049 0.000 0.984 52 K N -0.056 120.329 120.400 -0.026 0.000 2.243 52 K HA -0.225 4.083 4.320 -0.020 0.000 0.201 52 K C 2.112 178.697 176.600 -0.024 0.000 1.051 52 K CA 2.835 59.109 56.287 -0.022 0.000 0.970 52 K CB -0.045 32.445 32.500 -0.016 0.000 0.755 52 K HN 0.287 8.523 8.250 -0.024 0.000 0.465 53 E N -0.705 119.478 120.200 -0.029 0.000 2.299 53 E HA -0.189 4.146 4.350 -0.024 0.000 0.193 53 E C 2.422 178.999 176.600 -0.038 0.000 0.998 53 E CA 2.081 58.463 56.400 -0.030 0.000 0.851 53 E CB -0.221 29.461 29.700 -0.030 0.000 0.795 53 E HN 0.290 8.606 8.360 -0.030 0.026 0.492 54 L N -0.431 120.763 121.223 -0.048 0.000 2.179 54 L HA -0.195 4.107 4.340 -0.063 0.000 0.208 54 L C 0.664 177.505 176.870 -0.048 0.000 1.096 54 L CA 2.587 57.391 54.840 -0.062 0.000 0.779 54 L CB -0.225 41.781 42.059 -0.088 0.000 0.922 54 L HN -0.225 7.847 8.230 -0.048 0.129 0.443 55 L N -3.262 117.938 121.223 -0.038 0.000 2.179 55 L HA -0.305 4.017 4.340 -0.030 0.000 0.208 55 L C 2.386 179.243 176.870 -0.021 0.000 1.096 55 L CA 2.513 57.336 54.840 -0.028 0.000 0.779 55 L CB -0.353 41.693 42.059 -0.022 0.000 0.922 55 L HN -0.743 7.448 8.230 -0.037 0.017 0.443 56 Q N -2.742 117.046 119.800 -0.020 0.000 2.269 56 Q HA -0.199 4.258 4.340 -0.012 -0.125 0.201 56 Q C 2.093 178.084 176.000 -0.015 0.000 0.946 56 Q CA 2.042 57.836 55.803 -0.015 0.000 0.877 56 Q CB 0.214 28.943 28.738 -0.014 0.000 0.963 56 Q HN -0.648 7.590 8.270 -0.024 0.018 0.472 57 M N 0.257 119.844 119.600 -0.021 0.000 2.098 57 M HA -0.262 4.209 4.480 -0.015 0.000 0.262 57 M C 1.305 177.596 176.300 -0.015 0.000 1.072 57 M CA 2.093 57.382 55.300 -0.019 0.000 1.133 57 M CB -0.210 32.374 32.600 -0.027 0.000 1.344 57 M HN -0.529 7.628 8.290 -0.026 0.117 0.414 58 L N -4.421 116.791 121.223 -0.019 0.000 2.049 58 L HA -0.143 4.194 4.340 -0.006 0.000 0.203 58 L C 1.474 178.341 176.870 -0.005 0.000 1.074 58 L CA 1.745 56.579 54.840 -0.011 0.000 0.749 58 L CB 0.237 42.287 42.059 -0.016 0.000 0.907 58 L HN -0.713 7.501 8.230 -0.027 0.000 0.439 59 E N -1.058 119.138 120.200 -0.007 0.000 1.856 59 E HA -0.025 4.325 4.350 0.001 0.000 0.263 59 E C -1.121 175.477 176.600 -0.003 0.000 1.137 59 E CA -0.709 55.689 56.400 -0.003 0.000 1.007 59 E CB -1.281 28.416 29.700 -0.004 0.000 1.117 59 E HN -0.460 7.892 8.360 -0.013 0.000 0.438 60 K N 4.423 124.822 120.400 -0.001 0.000 2.171 60 K HA -0.014 4.399 4.320 -0.004 -0.095 0.274 60 K C 0.107 176.707 176.600 -0.000 0.000 1.110 60 K CA 0.192 56.478 56.287 -0.002 0.000 0.952 60 K CB -1.011 31.488 32.500 -0.001 0.000 1.309 60 K HN -0.259 7.956 8.250 0.001 0.035 0.414 61 Q N 3.978 123.778 119.800 -0.001 0.000 2.008 61 Q HA -0.151 4.189 4.340 0.001 0.000 0.196 61 Q C 0.392 176.392 176.000 0.000 0.000 0.973 61 Q CA 1.992 57.795 55.803 0.000 0.000 0.826 61 Q CB 0.658 29.396 28.738 -0.000 0.000 0.894 61 Q HN 0.207 8.476 8.270 -0.002 0.000 0.439 62 K N 0.000 120.399 120.400 -0.001 0.000 0.000 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 62 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 62 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 62 K HN 0.000 8.249 8.250 -0.002 0.000 0.000