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 3alc_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMADTRRRQ NHSCDPCRKG KRRCDAPENR NEANENGWVS CSNCKRWNKD DATA SEQUENCE CTFNWLSSQR SKNSS 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 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 0 S N -0.099 115.600 115.700 -0.002 0.000 2.387 0 S HA 0.069 4.538 4.470 -0.002 0.000 0.221 0 S C 1.102 175.701 174.600 -0.002 0.000 1.041 0 S CA 1.036 59.235 58.200 -0.002 0.000 0.959 0 S CB 0.567 63.766 63.200 -0.002 0.000 0.843 0 S HN 0.041 8.350 8.310 -0.002 0.000 0.488 1 M N 0.664 120.262 119.600 -0.002 0.000 2.384 1 M HA -0.064 4.415 4.480 -0.003 0.000 0.258 1 M C -0.681 175.618 176.300 -0.003 0.000 1.130 1 M CA 0.270 55.568 55.300 -0.003 0.000 1.187 1 M CB 0.557 33.156 32.600 -0.003 0.000 1.307 1 M HN -0.500 7.788 8.290 -0.002 0.000 0.468 2 A N 0.032 122.851 122.820 -0.003 0.000 2.310 2 A HA -0.005 4.313 4.320 -0.004 0.000 0.300 2 A C -1.356 176.226 177.584 -0.003 0.000 1.269 2 A CA -0.052 51.983 52.037 -0.003 0.000 0.909 2 A CB 0.019 19.017 19.000 -0.003 0.000 1.144 2 A HN -0.162 7.986 8.150 -0.003 0.000 0.540 3 D N 0.750 121.147 120.400 -0.004 0.000 2.871 3 D HA 0.073 4.711 4.640 -0.004 0.000 0.209 3 D C -1.518 174.779 176.300 -0.006 0.000 1.292 3 D CA -0.094 53.903 54.000 -0.004 0.000 0.869 3 D CB 1.152 41.950 40.800 -0.004 0.000 1.663 3 D HN -0.183 8.185 8.370 -0.004 0.000 0.557 4 T N -0.375 114.175 114.554 -0.006 0.000 2.830 4 T HA 0.131 4.475 4.350 -0.009 0.000 0.322 4 T C -1.660 173.033 174.700 -0.011 0.000 1.501 4 T CA -0.819 61.276 62.100 -0.008 0.000 1.036 4 T CB 1.144 70.008 68.868 -0.006 0.000 1.379 4 T HN -0.248 7.988 8.240 -0.006 0.000 0.493 5 R N 4.055 124.545 120.500 -0.017 0.000 2.320 5 R HA 0.489 5.030 4.340 -0.024 -0.215 0.319 5 R C -0.721 175.560 176.300 -0.033 0.000 0.969 5 R CA -0.318 55.766 56.100 -0.027 0.000 0.857 5 R CB 1.037 31.317 30.300 -0.034 0.000 1.160 5 R HN 0.406 8.666 8.270 -0.017 0.000 0.491 6 R N 3.647 124.132 120.500 -0.026 0.000 3.643 6 R HA 0.060 4.371 4.340 -0.047 0.000 0.069 6 R C -0.364 175.961 176.300 0.043 0.000 0.766 6 R CA 1.177 57.274 56.100 -0.006 0.000 2.179 6 R CB 1.197 31.516 30.300 0.032 0.000 1.514 6 R HN 0.420 8.880 8.270 -0.023 -0.204 0.455 7 R N -1.981 118.543 120.500 0.041 0.000 2.161 7 R HA -0.150 4.308 4.340 0.196 0.000 0.213 7 R C 0.991 177.229 176.300 -0.103 0.000 1.055 7 R CA 1.552 57.675 56.100 0.039 0.000 0.996 7 R CB -0.294 30.000 30.300 -0.010 0.000 0.901 7 R HN 0.065 8.345 8.270 0.016 0.000 0.456 8 Q N -2.511 117.241 119.800 -0.080 0.000 2.291 8 Q HA -0.221 4.114 4.340 -0.009 0.000 0.206 8 Q C -0.853 175.067 176.000 -0.134 0.000 0.976 8 Q CA 1.079 56.845 55.803 -0.062 0.000 0.875 8 Q CB -0.697 28.040 28.738 -0.003 0.000 0.927 8 Q HN 0.088 8.331 8.270 -0.044 0.000 0.450 9 N N -1.624 116.944 118.700 -0.220 0.000 2.430 9 N HA -0.196 4.463 4.740 -0.134 0.000 0.265 9 N C -0.585 174.656 175.510 -0.449 0.000 1.100 9 N CA 0.076 52.953 53.050 -0.288 0.000 0.961 9 N CB 0.548 38.795 38.487 -0.399 0.000 1.075 9 N HN -0.870 7.362 8.380 -0.193 0.032 0.478 10 H N 4.825 123.834 119.070 -0.102 0.000 2.595 10 H HA 0.010 4.679 4.556 0.189 0.000 0.265 10 H C -0.568 174.754 175.328 -0.010 0.000 0.953 10 H CA 0.396 56.459 56.048 0.023 0.000 1.197 10 H CB 1.179 30.975 29.762 0.057 0.000 1.438 10 H HN 0.279 8.607 8.280 0.080 0.000 0.531 11 S N -0.047 115.627 115.700 -0.045 0.000 2.558 11 S HA -0.221 4.338 4.470 0.149 0.000 0.293 11 S C 0.429 175.003 174.600 -0.043 0.000 1.292 11 S CA 1.355 59.550 58.200 -0.010 0.000 1.063 11 S CB 0.428 63.563 63.200 -0.108 0.000 0.831 11 S HN -0.776 7.529 8.310 -0.093 -0.051 0.499 12 C N 3.925 123.420 119.300 0.324 0.000 2.801 12 C HA -0.190 4.958 4.460 1.147 0.000 0.376 12 C C 1.322 176.385 174.990 0.122 0.000 1.323 12 C CA -0.145 59.201 59.018 0.546 0.000 2.170 12 C CB 0.685 28.723 27.740 0.497 0.000 2.650 12 C HN -0.294 8.148 8.230 0.353 0.000 0.736 13 D N 2.046 122.613 120.400 0.278 0.000 2.303 13 D HA -0.381 4.289 4.640 0.051 0.000 0.190 13 D C 0.180 176.473 176.300 -0.013 0.000 1.011 13 D CA 5.914 59.991 54.000 0.128 0.000 0.860 13 D CB -1.589 39.352 40.800 0.235 0.000 0.961 13 D HN 0.298 9.025 8.370 0.596 0.000 0.453 14 P HA -0.090 4.294 4.420 -0.060 0.000 0.217 14 P C 1.297 178.524 177.300 -0.122 0.000 1.150 14 P CA 2.450 65.514 63.100 -0.059 0.000 0.832 14 P CB -0.333 31.335 31.700 -0.052 0.000 0.787 15 C N -2.425 116.809 119.300 -0.110 0.000 2.500 15 C HA -0.060 4.296 4.460 -0.173 0.000 0.279 15 C C 2.718 177.604 174.990 -0.174 0.000 1.288 15 C CA 3.265 62.199 59.018 -0.139 0.000 1.710 15 C CB -0.863 26.829 27.740 -0.080 0.000 2.052 15 C HN -0.487 7.709 8.230 -0.056 0.000 0.488 16 R N 0.466 120.820 120.500 -0.243 0.000 2.117 16 R HA -0.299 3.960 4.340 -0.288 -0.092 0.243 16 R C 2.510 178.675 176.300 -0.226 0.000 1.143 16 R CA 2.995 58.903 56.100 -0.321 0.000 0.968 16 R CB -1.110 28.830 30.300 -0.600 0.000 0.863 16 R HN 0.228 8.347 8.270 -0.252 0.000 0.444 17 K N 0.705 120.996 120.400 -0.182 0.000 2.025 17 K HA -0.161 4.088 4.320 -0.118 0.000 0.207 17 K C 1.773 178.301 176.600 -0.120 0.000 1.049 17 K CA 2.250 58.460 56.287 -0.128 0.000 0.933 17 K CB -0.265 32.177 32.500 -0.096 0.000 0.714 17 K HN -0.513 7.614 8.250 -0.183 0.013 0.438 18 G N -4.199 104.517 108.800 -0.140 0.000 3.262 18 G HA2 0.086 3.975 3.960 -0.118 0.000 0.228 18 G HA3 0.086 3.939 3.960 -0.178 0.000 0.228 18 G C -1.206 173.620 174.900 -0.124 0.000 1.197 18 G CA -0.875 44.141 45.100 -0.141 0.000 0.819 18 G HN -0.552 7.566 8.290 -0.154 0.079 0.531 19 K N -2.405 117.922 120.400 -0.120 0.000 3.071 19 K HA -0.573 3.680 4.320 -0.112 0.000 0.265 19 K C -1.350 175.195 176.600 -0.091 0.000 1.060 19 K CA 1.060 57.286 56.287 -0.102 0.000 0.767 19 K CB -1.683 30.772 32.500 -0.075 0.000 1.241 19 K HN -0.540 7.426 8.250 -0.133 0.204 0.486 20 R N -1.062 119.374 120.500 -0.107 0.000 2.514 20 R HA 0.113 4.421 4.340 -0.054 0.000 0.301 20 R C -1.062 175.203 176.300 -0.059 0.000 0.962 20 R CA -1.136 54.917 56.100 -0.077 0.000 0.882 20 R CB 1.582 31.821 30.300 -0.102 0.000 1.143 20 R HN 0.083 8.126 8.270 -0.131 0.148 0.452 21 R N 2.047 122.534 120.500 -0.021 0.000 2.255 21 R HA 0.342 4.673 4.340 -0.016 0.000 0.326 21 R C -0.444 175.883 176.300 0.045 0.000 0.986 21 R CA -0.793 55.308 56.100 0.002 0.000 0.847 21 R CB 0.735 31.040 30.300 0.008 0.000 1.111 21 R HN 0.156 8.419 8.270 -0.011 0.000 0.452 22 C N 2.064 121.411 119.300 0.080 0.000 2.803 22 C HA 0.412 4.946 4.460 0.123 0.000 0.389 22 C C 0.368 175.447 174.990 0.148 0.000 1.433 22 C CA -2.809 56.291 59.018 0.136 0.000 1.714 22 C CB 2.980 30.837 27.740 0.195 0.000 2.106 22 C HN 0.565 8.839 8.230 0.073 0.000 0.480 23 D N 1.627 122.151 120.400 0.207 0.000 2.144 23 D HA -0.229 4.463 4.640 0.086 0.000 0.200 23 D C 0.023 176.325 176.300 0.003 0.000 0.978 23 D CA 2.098 56.191 54.000 0.155 0.000 0.833 23 D CB 0.090 41.080 40.800 0.316 0.000 0.961 23 D HN 0.393 8.923 8.370 0.266 0.000 0.470 24 A N 1.104 123.977 122.820 0.090 0.000 2.547 24 A HA -0.093 3.504 4.320 -1.204 0.000 0.269 24 A C -1.648 175.936 177.584 -0.001 0.000 1.041 24 A CA -1.038 50.863 52.037 -0.227 0.000 0.855 24 A CB -0.212 18.959 19.000 0.286 0.000 0.934 24 A HN -0.173 8.213 8.150 0.393 0.000 0.521 25 P HA 0.068 4.442 4.420 -0.077 0.000 0.329 25 P C -0.049 177.403 177.300 0.254 0.000 1.319 25 P CA -1.035 62.039 63.100 -0.043 0.000 0.742 25 P CB 1.273 32.865 31.700 -0.180 0.000 1.564 26 E N -1.122 119.197 120.200 0.197 0.000 2.478 26 E HA -0.122 4.440 4.350 0.354 0.000 0.194 26 E C -0.898 175.854 176.600 0.254 0.000 1.045 26 E CA 1.484 58.072 56.400 0.314 0.000 0.868 26 E CB 0.080 29.940 29.700 0.266 0.000 0.885 26 E HN 0.401 8.759 8.360 -0.004 0.000 0.505 27 N N -3.301 115.494 118.700 0.159 0.000 2.599 27 N HA 0.081 4.900 4.740 0.130 0.000 0.309 27 N C 0.127 175.618 175.510 -0.031 0.000 1.743 27 N CA -0.944 52.155 53.050 0.082 0.000 0.918 27 N CB -0.499 37.995 38.487 0.011 0.000 1.339 27 N HN -0.288 8.074 8.380 0.076 0.064 0.493 28 R N 0.957 121.417 120.500 -0.067 0.000 2.139 28 R HA -0.450 3.417 4.340 -0.788 0.000 0.243 28 R C 0.370 176.586 176.300 -0.141 0.000 1.145 28 R CA 4.072 59.892 56.100 -0.467 0.000 0.976 28 R CB -0.708 29.031 30.300 -0.934 0.000 0.866 28 R HN -0.395 8.060 8.270 0.308 0.000 0.449 29 N N -1.407 117.248 118.700 -0.074 0.000 2.058 29 N HA -0.328 4.425 4.740 0.023 0.000 0.191 29 N C 1.834 177.366 175.510 0.037 0.000 1.037 29 N CA 3.529 56.582 53.050 0.006 0.000 0.848 29 N CB -0.789 37.706 38.487 0.015 0.000 1.021 29 N HN 0.251 8.569 8.380 -0.058 0.027 0.422 30 E N -0.801 119.409 120.200 0.017 0.000 2.268 30 E HA -0.252 4.115 4.350 0.029 0.000 0.195 30 E C 1.770 178.390 176.600 0.034 0.000 0.995 30 E CA 2.322 58.734 56.400 0.021 0.000 0.836 30 E CB -0.708 28.995 29.700 0.005 0.000 0.763 30 E HN -0.509 7.789 8.360 0.007 0.066 0.491 31 A N 0.314 123.143 122.820 0.014 0.000 1.902 31 A HA -0.384 3.950 4.320 0.024 0.000 0.217 31 A C 1.579 179.329 177.584 0.276 0.000 1.181 31 A CA 3.642 55.717 52.037 0.063 0.000 0.623 31 A CB -0.681 18.163 19.000 -0.259 0.000 0.818 31 A HN 0.439 8.410 8.150 -0.035 0.158 0.443 32 N N -2.478 116.401 118.700 0.300 0.000 2.104 32 N HA -0.345 4.757 4.740 0.253 -0.210 0.190 32 N C 1.690 177.275 175.510 0.124 0.000 1.024 32 N CA 3.152 56.336 53.050 0.224 0.000 0.853 32 N CB 0.093 38.672 38.487 0.153 0.000 1.008 32 N HN -0.226 8.217 8.380 0.259 0.092 0.424 33 E N -0.727 119.529 120.200 0.093 0.000 2.047 33 E HA -0.260 4.120 4.350 0.050 0.000 0.191 33 E C 2.071 178.708 176.600 0.062 0.000 0.987 33 E CA 2.483 58.919 56.400 0.060 0.000 0.799 33 E CB 0.028 29.753 29.700 0.043 0.000 0.752 33 E HN -0.759 7.560 8.360 0.094 0.098 0.449 34 N N -2.682 116.061 118.700 0.073 0.000 2.223 34 N HA -0.228 4.540 4.740 0.048 0.000 0.185 34 N C 1.005 176.565 175.510 0.082 0.000 1.016 34 N CA 2.079 55.169 53.050 0.067 0.000 0.863 34 N CB 1.145 39.668 38.487 0.061 0.000 0.983 34 N HN 0.069 8.496 8.380 0.078 0.000 0.429 35 G N -2.656 106.215 108.800 0.118 0.000 3.609 35 G HA2 -0.148 3.853 3.960 0.069 0.000 0.219 35 G HA3 -0.148 3.868 3.960 0.094 0.000 0.219 35 G C -1.140 173.848 174.900 0.146 0.000 0.951 35 G CA -0.405 44.758 45.100 0.105 0.000 0.867 35 G HN 0.070 8.348 8.290 0.150 0.103 0.478 36 W N -0.055 121.243 121.300 -0.003 0.000 1.718 36 W HA -0.088 4.573 4.660 0.001 0.000 0.341 36 W C -0.195 176.315 176.519 -0.013 0.000 1.432 36 W CA 1.636 58.978 57.345 -0.004 0.000 1.578 36 W CB 1.362 30.820 29.460 -0.004 0.000 1.410 36 W HN -0.141 8.242 8.180 0.340 0.000 0.729 37 V N -2.974 116.550 119.914 -0.649 0.000 3.506 37 V HA 0.047 4.336 4.120 -0.189 -0.282 0.192 37 V C -2.290 173.147 176.094 -1.094 0.000 1.522 37 V CA 0.636 62.604 62.300 -0.554 0.000 1.124 37 V CB 0.984 32.597 31.823 -0.351 0.000 1.112 37 V HN 0.117 7.194 8.190 -1.855 0.000 0.532 38 S N -3.868 110.817 115.700 -1.692 0.000 2.543 38 S HA 0.268 3.939 4.470 -1.332 0.000 0.274 38 S C -1.053 172.975 174.600 -0.953 0.000 1.149 38 S CA -1.611 55.832 58.200 -1.262 0.000 0.866 38 S CB 2.217 65.124 63.200 -0.489 0.000 1.111 38 S HN -0.759 6.533 8.310 -1.696 0.000 0.457 39 C N 0.486 119.696 119.300 -0.149 0.000 2.700 39 C HA 0.144 4.903 4.460 0.497 0.000 0.397 39 C C 2.138 177.178 174.990 0.083 0.000 1.301 39 C CA -1.514 57.668 59.018 0.274 0.000 2.219 39 C CB 1.986 29.976 27.740 0.417 0.000 2.699 39 C HN 0.057 8.296 8.230 0.015 0.000 0.669 40 S N 2.774 118.556 115.700 0.136 0.000 2.402 40 S HA -0.507 3.998 4.470 0.058 0.000 0.233 40 S C 1.853 176.543 174.600 0.151 0.000 1.030 40 S CA 4.149 62.413 58.200 0.107 0.000 1.003 40 S CB -0.540 62.734 63.200 0.124 0.000 0.813 40 S HN 0.008 8.689 8.310 0.207 -0.247 0.477 41 N N 3.132 121.928 118.700 0.160 0.000 2.039 41 N HA -0.212 4.732 4.740 0.340 0.000 0.193 41 N C 1.901 177.536 175.510 0.208 0.000 1.044 41 N CA 3.181 56.340 53.050 0.182 0.000 0.847 41 N CB -0.523 37.968 38.487 0.008 0.000 1.030 41 N HN -0.229 8.216 8.380 0.145 0.023 0.422 42 C N 0.383 119.741 119.300 0.098 0.000 2.413 42 C HA -0.328 4.182 4.460 0.085 0.000 0.276 42 C C 2.225 177.265 174.990 0.082 0.000 1.236 42 C CA 4.560 63.622 59.018 0.074 0.000 1.735 42 C CB -1.256 26.492 27.740 0.013 0.000 2.031 42 C HN -0.354 7.924 8.230 0.080 0.000 0.474 43 K N -1.489 118.933 120.400 0.036 0.000 2.148 43 K HA -0.317 3.993 4.320 -0.017 0.000 0.204 43 K C 1.882 178.516 176.600 0.056 0.000 1.050 43 K CA 2.788 59.079 56.287 0.007 0.000 0.942 43 K CB -0.293 32.179 32.500 -0.047 0.000 0.724 43 K HN -0.012 8.246 8.250 0.014 0.000 0.446 44 R N -0.922 119.662 120.500 0.140 0.000 2.055 44 R HA -0.158 4.184 4.340 0.003 0.000 0.226 44 R C 1.726 178.050 176.300 0.039 0.000 1.135 44 R CA 2.525 58.682 56.100 0.095 0.000 0.959 44 R CB 0.588 30.999 30.300 0.184 0.000 0.854 44 R HN -0.185 7.979 8.270 0.191 0.221 0.431 45 W N -5.064 116.230 121.300 -0.010 0.000 3.197 45 W HA 0.076 4.732 4.660 -0.006 0.000 0.274 45 W C -1.207 175.306 176.519 -0.010 0.000 1.297 45 W CA 0.082 57.423 57.345 -0.007 0.000 1.662 45 W CB 0.067 29.527 29.460 -0.001 0.000 1.106 45 W HN -0.014 8.593 8.180 0.712 0.000 0.663 46 N N -2.098 116.715 118.700 0.188 0.000 2.699 46 N HA -0.412 4.444 4.740 0.062 -0.079 0.257 46 N C -0.942 174.630 175.510 0.103 0.000 1.077 46 N CA 1.306 54.415 53.050 0.098 0.000 0.702 46 N CB -1.970 36.553 38.487 0.059 0.000 0.886 46 N HN 0.114 8.479 8.380 0.194 0.132 0.549 47 K N -0.046 120.413 120.400 0.098 0.000 4.047 47 K HA 0.093 4.456 4.320 0.072 0.000 0.172 47 K C -0.593 176.030 176.600 0.038 0.000 1.146 47 K CA -0.015 56.312 56.287 0.066 0.000 1.760 47 K CB 1.133 33.658 32.500 0.041 0.000 2.442 47 K HN -0.187 8.003 8.250 0.104 0.123 0.539 48 D N -1.196 119.223 120.400 0.033 0.000 2.312 48 D HA 0.082 4.732 4.640 0.017 0.000 0.229 48 D C -1.912 174.418 176.300 0.050 0.000 1.337 48 D CA 0.157 54.175 54.000 0.031 0.000 0.964 48 D CB 1.819 42.641 40.800 0.037 0.000 1.456 48 D HN -0.024 8.365 8.370 0.032 0.000 0.547 49 C N 4.529 123.848 119.300 0.032 0.000 2.610 49 C HA -0.102 4.433 4.460 0.125 0.000 0.382 49 C C -1.267 173.768 174.990 0.075 0.000 1.287 49 C CA 0.280 59.340 59.018 0.069 0.000 1.640 49 C CB -0.815 26.926 27.740 0.001 0.000 2.335 49 C HN 0.435 8.663 8.230 -0.004 0.000 0.577 50 T N 4.583 119.233 114.554 0.160 0.000 2.868 50 T HA 0.151 4.541 4.350 0.066 0.000 0.306 50 T C -2.161 172.838 174.700 0.497 0.000 1.224 50 T CA -0.665 61.544 62.100 0.182 0.000 1.012 50 T CB 2.230 71.195 68.868 0.161 0.000 1.221 50 T HN -0.267 8.111 8.240 0.230 0.000 0.499 51 F N 4.661 124.723 119.950 0.186 0.000 2.942 51 F HA 0.532 5.310 4.527 0.420 0.000 0.324 51 F C -0.202 175.579 175.800 -0.033 0.000 1.265 51 F CA -3.221 54.851 58.000 0.121 0.000 1.255 51 F CB -1.367 37.607 39.000 -0.043 0.000 1.048 51 F HN 0.483 8.955 8.300 0.287 0.000 0.512 52 N N 3.666 122.553 118.700 0.311 0.000 2.244 52 N HA -0.238 4.561 4.740 0.098 0.000 0.183 52 N C 1.918 177.505 175.510 0.127 0.000 1.016 52 N CA 2.745 55.895 53.050 0.166 0.000 0.866 52 N CB -0.035 38.556 38.487 0.173 0.000 0.980 52 N HN -0.194 8.447 8.380 0.415 -0.012 0.430 53 W N -1.743 119.581 121.300 0.039 0.000 2.338 53 W HA -0.239 4.411 4.660 -0.017 0.000 0.304 53 W C 0.563 177.049 176.519 -0.055 0.000 1.212 53 W CA 2.654 59.984 57.345 -0.024 0.000 1.264 53 W CB -1.695 27.729 29.460 -0.060 0.000 1.142 53 W HN 0.240 9.135 8.180 0.617 -0.345 0.512 54 L N -2.412 118.250 121.223 -0.935 0.000 2.141 54 L HA -0.134 3.765 4.340 -1.037 -0.181 0.209 54 L C 2.523 179.167 176.870 -0.377 0.000 1.094 54 L CA 2.295 56.573 54.840 -0.936 0.000 0.763 54 L CB -0.479 40.923 42.059 -1.096 0.000 0.908 54 L HN -0.247 7.154 8.230 -1.202 0.107 0.437 55 S N 0.444 116.020 115.700 -0.207 0.000 2.371 55 S HA -0.168 4.242 4.470 -0.099 0.000 0.224 55 S C 1.821 176.382 174.600 -0.066 0.000 1.029 55 S CA 3.031 61.175 58.200 -0.094 0.000 0.978 55 S CB -0.302 62.882 63.200 -0.027 0.000 0.833 55 S HN -0.204 7.850 8.310 -0.188 0.143 0.466 56 S N 0.248 115.924 115.700 -0.040 0.000 2.754 56 S HA 0.147 4.913 4.470 -0.013 -0.304 0.223 56 S C 0.360 174.946 174.600 -0.024 0.000 0.951 56 S CA 1.112 59.304 58.200 -0.013 0.000 0.954 56 S CB -0.586 62.626 63.200 0.021 0.000 0.780 56 S HN -0.051 8.241 8.310 -0.030 0.000 0.509 57 Q N 2.176 121.938 119.800 -0.064 0.000 1.868 57 Q HA -0.086 4.236 4.340 -0.030 0.000 0.233 57 Q C 1.193 177.164 176.000 -0.049 0.000 0.967 57 Q CA 1.606 57.372 55.803 -0.061 0.000 0.863 57 Q CB -0.112 28.554 28.738 -0.120 0.000 0.907 57 Q HN -0.712 7.399 8.270 -0.100 0.099 0.442 58 R N -0.170 120.292 120.500 -0.063 0.000 2.105 58 R HA -0.232 4.085 4.340 -0.039 0.000 0.239 58 R C 0.226 176.506 176.300 -0.033 0.000 1.135 58 R CA 1.714 57.786 56.100 -0.046 0.000 0.967 58 R CB 0.416 30.685 30.300 -0.051 0.000 0.861 58 R HN 0.190 8.408 8.270 -0.087 0.000 0.442 59 S N -3.269 112.411 115.700 -0.034 0.000 2.541 59 S HA 0.163 4.622 4.470 -0.018 0.000 0.280 59 S C -0.934 173.655 174.600 -0.018 0.000 1.112 59 S CA -1.235 56.951 58.200 -0.023 0.000 0.925 59 S CB 2.736 65.924 63.200 -0.021 0.000 1.067 59 S HN -0.626 7.642 8.310 -0.045 0.015 0.479 60 K N 4.561 124.955 120.400 -0.010 0.000 2.199 60 K HA -0.228 4.091 4.320 -0.001 0.000 0.226 60 K C -0.778 175.822 176.600 -0.001 0.000 1.237 60 K CA -0.036 56.250 56.287 -0.003 0.000 1.170 60 K CB -1.728 30.773 32.500 0.001 0.000 1.418 60 K HN 0.271 8.516 8.250 -0.009 0.000 0.255 61 N N 2.083 120.780 118.700 -0.004 0.000 2.454 61 N HA -0.076 4.664 4.740 -0.001 0.000 0.260 61 N C -0.057 175.459 175.510 0.010 0.000 1.218 61 N CA 1.335 54.385 53.050 -0.000 0.000 0.904 61 N CB 0.723 39.207 38.487 -0.005 0.000 1.065 61 N HN 0.101 8.430 8.380 -0.011 0.044 0.462 62 S N 3.371 119.078 115.700 0.011 0.000 2.634 62 S HA -0.018 4.462 4.470 0.018 0.000 0.261 62 S C -0.011 174.602 174.600 0.021 0.000 1.271 62 S CA 0.327 58.537 58.200 0.016 0.000 0.985 62 S CB 1.139 64.346 63.200 0.012 0.000 0.968 62 S HN 0.075 8.390 8.310 0.008 0.000 0.568 63 S N 0.000 115.715 115.700 0.024 0.000 0.000 63 S HA 0.000 4.490 4.470 0.033 0.000 0.000 63 S CA 0.000 58.217 58.200 0.029 0.000 0.000 63 S CB 0.000 63.220 63.200 0.034 0.000 0.000 63 S HN 0.000 8.324 8.310 0.023 0.000 0.000