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 2b86_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEEVIVIAK WDYTAQQDQE LDIKKNERLW LLDDSKTWWR VRNAANRTGY DATA SEQUENCE VPSNYVERK 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 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N 0.748 115.298 114.554 -0.006 0.000 2.913 2 T HA 0.105 4.448 4.350 -0.012 0.000 0.297 2 T C -0.026 174.665 174.700 -0.015 0.000 1.029 2 T CA -0.302 61.792 62.100 -0.011 0.000 1.104 2 T CB 0.735 69.598 68.868 -0.008 0.000 0.964 2 T HN 0.115 8.352 8.240 -0.005 0.000 0.532 3 E N 4.172 124.358 120.200 -0.022 0.000 2.216 3 E HA 0.114 4.455 4.350 -0.014 0.000 0.279 3 E C -0.914 175.669 176.600 -0.027 0.000 0.997 3 E CA -0.300 56.086 56.400 -0.023 0.000 0.817 3 E CB 1.188 30.871 29.700 -0.028 0.000 1.096 3 E HN 0.276 8.619 8.360 -0.027 0.000 0.393 4 E N 2.072 122.267 120.200 -0.008 0.000 2.216 4 E HA 0.307 4.776 4.350 -0.004 -0.121 0.279 4 E C -0.676 175.929 176.600 0.007 0.000 0.997 4 E CA -1.528 54.879 56.400 0.011 0.000 0.817 4 E CB 1.129 30.861 29.700 0.053 0.000 1.096 4 E HN 0.115 8.475 8.360 -0.000 0.000 0.393 5 V N 4.397 124.304 119.914 -0.011 0.000 2.417 5 V HA 0.199 4.304 4.120 -0.026 0.000 0.291 5 V C -1.538 174.552 176.094 -0.006 0.000 1.024 5 V CA -0.884 61.396 62.300 -0.034 0.000 0.861 5 V CB 1.918 33.672 31.823 -0.115 0.000 0.985 5 V HN 0.613 8.684 8.190 -0.014 0.110 0.436 6 I N 6.715 127.274 120.570 -0.018 0.000 2.297 6 I HA 0.171 4.269 4.170 -0.120 0.000 0.291 6 I C -0.329 175.730 176.117 -0.097 0.000 1.033 6 I CA -1.933 59.322 61.300 -0.076 0.000 1.253 6 I CB -1.662 36.303 38.000 -0.058 0.000 1.396 6 I HN 0.500 8.701 8.210 -0.014 0.000 0.476 7 V N 1.743 121.580 119.914 -0.128 0.000 3.141 7 V HA 0.590 4.669 4.120 -0.069 0.000 0.312 7 V C -2.086 173.923 176.094 -0.142 0.000 1.157 7 V CA -2.941 59.310 62.300 -0.082 0.000 1.041 7 V CB 3.970 35.808 31.823 0.025 0.000 1.071 7 V HN -0.247 7.837 8.190 -0.178 0.000 0.441 8 I N -1.557 118.949 120.570 -0.106 0.000 2.466 8 I HA 0.300 4.370 4.170 -0.167 0.000 0.289 8 I C -1.456 174.603 176.117 -0.097 0.000 1.026 8 I CA -1.620 59.602 61.300 -0.130 0.000 1.078 8 I CB 3.238 41.155 38.000 -0.139 0.000 1.249 8 I HN 0.098 8.266 8.210 -0.070 0.000 0.429 9 A N 7.157 129.926 122.820 -0.086 0.000 2.425 9 A HA 0.057 4.366 4.320 -0.018 0.000 0.249 9 A C -0.631 176.871 177.584 -0.136 0.000 1.084 9 A CA 0.099 52.104 52.037 -0.052 0.000 0.781 9 A CB 0.901 19.901 19.000 0.001 0.000 1.019 9 A HN 0.623 8.715 8.150 -0.097 0.000 0.490 10 K N 0.879 121.151 120.400 -0.212 0.000 2.370 10 K HA 0.320 4.406 4.320 -0.481 -0.054 0.194 10 K C -0.712 175.470 176.600 -0.697 0.000 1.070 10 K CA 0.094 56.019 56.287 -0.603 0.000 0.998 10 K CB 1.572 33.410 32.500 -1.103 0.000 0.911 10 K HN -0.192 8.012 8.250 -0.077 0.000 0.533 11 W N -1.391 119.953 121.300 0.074 0.000 3.107 11 W HA 0.187 4.845 4.660 -0.004 0.000 0.331 11 W C -2.064 174.439 176.519 -0.025 0.000 1.204 11 W CA -1.301 56.057 57.345 0.022 0.000 1.184 11 W CB 2.613 32.104 29.460 0.050 0.000 1.421 11 W HN -0.561 7.731 8.180 0.187 0.000 0.544 12 D N -0.929 119.555 120.400 0.140 0.000 2.417 12 D HA -0.258 4.459 4.640 0.080 -0.028 0.250 12 D C -2.061 174.252 176.300 0.021 0.000 1.166 12 D CA -0.011 54.023 54.000 0.056 0.000 0.881 12 D CB -0.074 40.728 40.800 0.004 0.000 1.164 12 D HN -0.150 8.310 8.370 0.151 0.000 0.467 13 Y N 3.915 124.179 120.300 -0.060 0.000 2.462 13 Y HA 0.174 4.632 4.550 -0.153 0.000 0.346 13 Y C -2.039 173.829 175.900 -0.054 0.000 0.976 13 Y CA -0.780 57.274 58.100 -0.078 0.000 1.044 13 Y CB 3.889 42.344 38.460 -0.008 0.000 1.230 13 Y HN -0.354 8.024 8.280 0.164 0.000 0.455 14 T N 6.918 120.999 114.554 -0.790 0.000 2.824 14 T HA 0.116 4.542 4.350 -0.239 -0.219 0.280 14 T C -0.506 173.813 174.700 -0.636 0.000 0.995 14 T CA -2.538 59.253 62.100 -0.515 0.000 1.009 14 T CB 1.353 69.999 68.868 -0.369 0.000 0.955 14 T HN 0.063 7.604 8.240 -1.165 0.000 0.452 15 A N 7.350 130.058 122.820 -0.187 0.000 2.540 15 A HA -0.087 4.393 4.320 0.123 -0.086 0.239 15 A C -0.172 177.361 177.584 -0.086 0.000 1.061 15 A CA 0.551 52.572 52.037 -0.027 0.000 0.758 15 A CB 0.041 19.074 19.000 0.056 0.000 0.991 15 A HN 0.306 8.396 8.150 -0.100 0.000 0.502 16 Q N 1.497 121.273 119.800 -0.039 0.000 2.403 16 Q HA -0.215 4.085 4.340 -0.067 0.000 0.203 16 Q C -0.733 175.316 176.000 0.082 0.000 0.932 16 Q CA 1.120 56.905 55.803 -0.030 0.000 0.945 16 Q CB 0.475 29.157 28.738 -0.092 0.000 1.045 16 Q HN 0.255 8.921 8.270 0.009 -0.390 0.511 17 Q N -3.160 116.711 119.800 0.119 0.000 2.626 17 Q HA 0.164 4.581 4.340 0.128 0.000 0.300 17 Q C -0.431 175.641 176.000 0.120 0.000 0.988 17 Q CA -1.377 54.520 55.803 0.156 0.000 0.761 17 Q CB 1.823 30.718 28.738 0.261 0.000 1.494 17 Q HN -0.680 7.576 8.270 0.101 0.074 0.439 18 D N -0.164 120.300 120.400 0.107 0.000 2.224 18 D HA -0.171 4.511 4.640 0.070 0.000 0.205 18 D C 0.439 176.802 176.300 0.105 0.000 0.965 18 D CA 2.475 56.526 54.000 0.086 0.000 0.852 18 D CB 0.032 40.873 40.800 0.068 0.000 0.947 18 D HN 0.550 8.985 8.370 0.109 0.000 0.494 19 Q N -2.965 116.919 119.800 0.139 0.000 2.451 19 Q HA -0.104 4.313 4.340 0.128 0.000 0.206 19 Q C -0.407 175.708 176.000 0.192 0.000 0.947 19 Q CA 0.774 56.674 55.803 0.161 0.000 0.937 19 Q CB 0.212 29.063 28.738 0.187 0.000 1.025 19 Q HN 0.395 8.730 8.270 0.152 0.026 0.511 20 E N -1.859 118.459 120.200 0.196 0.000 2.292 20 E HA 0.037 4.519 4.350 0.220 0.000 0.258 20 E C -1.393 175.290 176.600 0.139 0.000 1.115 20 E CA -1.015 55.504 56.400 0.198 0.000 0.929 20 E CB 1.136 30.968 29.700 0.220 0.000 1.161 20 E HN -0.912 7.390 8.360 0.181 0.167 0.453 21 L N -1.193 120.112 121.223 0.136 0.000 2.362 21 L HA 0.163 4.559 4.340 0.093 0.000 0.275 21 L C -0.556 176.386 176.870 0.121 0.000 0.998 21 L CA -0.899 54.008 54.840 0.112 0.000 0.820 21 L CB 1.487 43.611 42.059 0.108 0.000 1.270 21 L HN 0.035 8.357 8.230 0.155 0.000 0.415 22 D N 2.601 123.053 120.400 0.087 0.000 2.372 22 D HA -0.045 4.653 4.640 0.096 0.000 0.243 22 D C -0.451 175.906 176.300 0.094 0.000 1.121 22 D CA 0.207 54.253 54.000 0.077 0.000 0.898 22 D CB 1.383 42.197 40.800 0.024 0.000 1.202 22 D HN 0.046 8.458 8.370 0.069 0.000 0.428 23 I N -3.571 117.068 120.570 0.115 0.000 3.108 23 I HA 0.743 5.153 4.170 0.078 -0.194 0.312 23 I C -1.393 174.768 176.117 0.073 0.000 1.095 23 I CA -2.215 59.144 61.300 0.099 0.000 1.000 23 I CB 3.851 41.922 38.000 0.119 0.000 1.229 23 I HN 0.498 8.789 8.210 0.136 0.000 0.454 24 K N -0.238 120.191 120.400 0.048 0.000 2.312 24 K HA 0.326 4.664 4.320 0.031 0.000 0.236 24 K C 1.235 177.851 176.600 0.026 0.000 1.079 24 K CA -1.688 54.616 56.287 0.029 0.000 0.900 24 K CB 2.080 34.586 32.500 0.011 0.000 1.297 24 K HN -0.297 8.092 8.250 0.039 -0.116 0.498 25 K N -1.262 119.143 120.400 0.008 0.000 2.097 25 K HA -0.377 3.946 4.320 0.013 0.005 0.205 25 K C 0.126 176.669 176.600 -0.095 0.000 1.050 25 K CA 3.388 59.660 56.287 -0.025 0.000 0.938 25 K CB 0.164 32.651 32.500 -0.022 0.000 0.718 25 K HN 0.340 8.594 8.250 0.007 0.000 0.442 26 N N -3.326 115.330 118.700 -0.073 0.000 2.497 26 N HA 0.114 4.954 4.740 -0.126 -0.175 0.284 26 N C -1.497 173.968 175.510 -0.075 0.000 1.459 26 N CA -1.443 51.551 53.050 -0.093 0.000 0.899 26 N CB 0.277 38.713 38.487 -0.085 0.000 1.316 26 N HN -0.377 7.975 8.380 -0.046 0.000 0.500 27 E N 0.589 120.752 120.200 -0.062 0.000 2.175 27 E HA 0.116 4.429 4.350 -0.061 0.000 0.278 27 E C -1.287 175.246 176.600 -0.111 0.000 0.969 27 E CA -1.579 54.784 56.400 -0.061 0.000 0.796 27 E CB 1.827 31.516 29.700 -0.018 0.000 1.104 27 E HN -0.862 7.409 8.360 -0.051 0.058 0.395 28 R N 5.020 125.411 120.500 -0.182 0.000 2.265 28 R HA 0.030 4.210 4.340 -0.267 0.000 0.314 28 R C -0.911 175.109 176.300 -0.466 0.000 1.053 28 R CA -0.094 55.806 56.100 -0.332 0.000 0.931 28 R CB 0.700 30.748 30.300 -0.420 0.000 1.024 28 R HN 0.339 8.515 8.270 -0.157 0.000 0.457 29 L N 2.219 123.212 121.223 -0.383 0.000 2.333 29 L HA 0.262 4.505 4.340 -0.162 0.000 0.269 29 L C -1.637 175.052 176.870 -0.302 0.000 1.010 29 L CA -1.712 52.985 54.840 -0.239 0.000 0.818 29 L CB 3.194 45.242 42.059 -0.018 0.000 1.306 29 L HN -0.109 7.944 8.230 -0.295 0.000 0.430 30 W N 0.922 122.234 121.300 0.019 0.000 2.283 30 W HA 0.307 4.969 4.660 0.002 0.000 0.317 30 W C -0.613 175.904 176.519 -0.004 0.000 1.042 30 W CA -0.840 56.507 57.345 0.003 0.000 1.348 30 W CB 0.514 29.970 29.460 -0.007 0.000 1.216 30 W HN 0.038 8.482 8.180 0.441 0.000 0.404 31 L N 2.889 124.193 121.223 0.135 0.000 2.397 31 L HA 0.143 4.691 4.340 0.082 -0.159 0.271 31 L C 0.110 176.987 176.870 0.011 0.000 1.148 31 L CA 0.574 55.447 54.840 0.055 0.000 0.825 31 L CB 0.165 42.205 42.059 -0.032 0.000 1.117 31 L HN 0.752 9.031 8.230 0.082 0.000 0.456 32 L N 0.782 121.985 121.223 -0.033 0.000 2.609 32 L HA 0.191 4.835 4.340 -0.027 -0.320 0.230 32 L C -0.573 176.246 176.870 -0.086 0.000 1.064 32 L CA 0.496 55.307 54.840 -0.049 0.000 0.873 32 L CB 1.580 43.606 42.059 -0.056 0.000 1.139 32 L HN 0.873 8.979 8.230 -0.037 0.102 0.490 33 D N -3.310 117.012 120.400 -0.130 0.000 2.738 33 D HA 0.230 4.766 4.640 -0.172 0.000 0.218 33 D C -1.691 174.392 176.300 -0.361 0.000 1.345 33 D CA -0.174 53.733 54.000 -0.156 0.000 0.943 33 D CB 2.588 43.385 40.800 -0.006 0.000 1.514 33 D HN -0.949 7.345 8.370 -0.126 0.000 0.585 34 D N 2.228 122.246 120.400 -0.636 0.000 2.433 34 D HA 0.136 3.371 4.640 -2.342 0.000 0.211 34 D C 0.576 176.605 176.300 -0.452 0.000 1.114 34 D CA -0.203 52.974 54.000 -1.372 0.000 0.837 34 D CB 0.009 39.693 40.800 -1.860 0.000 0.984 34 D HN 0.308 8.403 8.370 -0.458 0.000 0.505 35 S N 0.100 115.702 115.700 -0.162 0.000 2.383 35 S HA -0.236 4.242 4.470 0.013 0.000 0.227 35 S C 0.216 174.899 174.600 0.138 0.000 1.026 35 S CA 2.003 60.208 58.200 0.009 0.000 0.981 35 S CB 0.059 63.261 63.200 0.004 0.000 0.818 35 S HN -0.246 7.903 8.310 -0.178 0.055 0.472 36 K N -0.529 119.991 120.400 0.200 0.000 2.126 36 K HA 0.129 4.569 4.320 0.199 0.000 0.257 36 K C 0.709 177.586 176.600 0.461 0.000 1.007 36 K CA -0.359 56.096 56.287 0.280 0.000 0.928 36 K CB 0.970 33.629 32.500 0.265 0.000 1.013 36 K HN -0.210 8.132 8.250 0.153 0.000 0.473 37 T N 1.926 116.706 114.554 0.376 0.000 2.759 37 T HA -0.287 4.247 4.350 0.307 0.000 0.269 37 T C -0.515 174.489 174.700 0.508 0.000 1.042 37 T CA 2.821 65.159 62.100 0.398 0.000 1.140 37 T CB 0.196 69.286 68.868 0.369 0.000 0.864 37 T HN 0.266 8.668 8.240 0.270 0.000 0.455 38 W N -0.994 120.443 121.300 0.229 0.000 2.390 38 W HA 0.114 4.853 4.660 0.133 0.000 0.312 38 W C -0.964 175.898 176.519 0.573 0.000 1.123 38 W CA -1.112 56.396 57.345 0.271 0.000 1.202 38 W CB 0.568 30.155 29.460 0.212 0.000 1.251 38 W HN -0.595 7.966 8.180 0.666 0.019 0.511 39 W N 2.796 124.276 121.300 0.299 0.000 2.433 39 W HA 0.278 5.252 4.660 0.226 -0.179 0.315 39 W C -0.584 176.008 176.519 0.122 0.000 1.087 39 W CA -3.041 54.420 57.345 0.194 0.000 1.205 39 W CB 1.747 31.245 29.460 0.063 0.000 1.288 39 W HN 0.070 8.490 8.180 0.400 0.000 0.504 40 R N 2.572 123.150 120.500 0.130 0.000 2.308 40 R HA 0.605 4.786 4.340 -0.464 -0.119 0.305 40 R C -1.639 174.614 176.300 -0.078 0.000 1.053 40 R CA -0.146 55.760 56.100 -0.324 0.000 0.957 40 R CB 1.766 31.631 30.300 -0.726 0.000 1.022 40 R HN 0.081 8.443 8.270 0.152 0.000 0.461 41 V N 3.511 123.399 119.914 -0.042 0.000 3.130 41 V HA 0.869 5.210 4.120 0.081 -0.172 0.310 41 V C -2.541 173.599 176.094 0.076 0.000 1.158 41 V CA -3.041 59.299 62.300 0.067 0.000 1.029 41 V CB 5.147 37.047 31.823 0.129 0.000 1.057 41 V HN 1.135 9.152 8.190 -0.092 0.117 0.436 42 R N 2.064 122.665 120.500 0.168 0.000 2.740 42 R HA 0.793 5.366 4.340 0.087 -0.181 0.282 42 R C -1.904 174.579 176.300 0.305 0.000 0.969 42 R CA -1.986 54.207 56.100 0.156 0.000 0.918 42 R CB 4.016 34.358 30.300 0.069 0.000 1.175 42 R HN 0.770 9.076 8.270 0.247 0.112 0.464 43 N N 2.818 121.637 118.700 0.200 0.000 2.381 43 N HA 0.436 5.490 4.740 0.523 0.000 0.294 43 N C 0.690 176.281 175.510 0.136 0.000 1.216 43 N CA -1.040 52.178 53.050 0.280 0.000 0.803 43 N CB 3.962 42.559 38.487 0.184 0.000 1.372 43 N HN 0.454 8.893 8.380 0.100 0.000 0.500 44 A N 1.672 124.635 122.820 0.238 0.000 2.131 44 A HA -0.233 4.002 4.320 -0.142 0.000 0.220 44 A C 0.327 177.917 177.584 0.009 0.000 1.158 44 A CA 2.821 54.896 52.037 0.064 0.000 0.665 44 A CB -0.649 18.463 19.000 0.186 0.000 0.795 44 A HN 0.502 8.910 8.150 0.431 0.000 0.460 45 A N -2.901 119.944 122.820 0.040 0.000 2.252 45 A HA -0.079 4.250 4.320 0.014 0.000 0.207 45 A C 0.138 177.720 177.584 -0.004 0.000 1.194 45 A CA -0.636 51.414 52.037 0.021 0.000 0.809 45 A CB -0.571 18.452 19.000 0.038 0.000 0.814 45 A HN -0.273 7.872 8.150 0.080 0.053 0.482 46 N N -4.034 114.647 118.700 -0.032 0.000 2.829 46 N HA -0.370 4.318 4.740 -0.086 0.000 0.250 46 N C -1.760 173.739 175.510 -0.019 0.000 1.090 46 N CA 1.229 54.250 53.050 -0.048 0.000 0.781 46 N CB -1.036 37.425 38.487 -0.044 0.000 1.124 46 N HN -0.014 8.150 8.380 -0.046 0.189 0.559 47 R N -1.732 118.772 120.500 0.007 0.000 2.604 47 R HA 0.337 4.688 4.340 0.018 0.000 0.287 47 R C -1.642 174.677 176.300 0.032 0.000 0.970 47 R CA -1.223 54.892 56.100 0.025 0.000 0.946 47 R CB 2.751 33.076 30.300 0.042 0.000 1.127 47 R HN -0.642 7.602 8.270 0.015 0.036 0.473 48 T N -1.648 112.923 114.554 0.029 0.000 2.900 48 T HA 0.948 5.496 4.350 0.030 -0.180 0.295 48 T C -1.172 173.541 174.700 0.023 0.000 1.044 48 T CA -2.374 59.735 62.100 0.016 0.000 0.995 48 T CB 3.071 71.928 68.868 -0.018 0.000 1.072 48 T HN 0.142 8.400 8.240 0.032 0.000 0.473 49 G N 0.855 109.651 108.800 -0.007 0.000 2.559 49 G HA2 0.289 4.298 3.960 0.082 0.000 0.291 49 G HA3 0.289 4.451 3.960 0.130 -0.124 0.291 49 G C -3.234 171.658 174.900 -0.013 0.000 1.424 49 G CA 0.049 45.178 45.100 0.048 0.000 0.786 49 G HN 0.534 8.808 8.290 -0.027 0.000 0.485 50 Y N -0.225 120.211 120.300 0.227 0.000 2.434 50 Y HA 0.475 5.316 4.550 0.280 -0.123 0.341 50 Y C -0.130 175.920 175.900 0.249 0.000 0.965 50 Y CA -0.628 57.653 58.100 0.302 0.000 1.205 50 Y CB 0.980 39.697 38.460 0.428 0.000 1.121 50 Y HN 0.167 8.763 8.280 0.527 0.000 0.507 51 V N -1.556 118.504 119.914 0.244 0.000 2.443 51 V HA 0.752 5.078 4.120 0.004 -0.203 0.293 51 V C -1.714 174.251 176.094 -0.214 0.000 1.021 51 V CA -4.680 57.645 62.300 0.042 0.000 0.848 51 V CB 2.192 34.085 31.823 0.117 0.000 0.998 51 V HN 0.872 9.206 8.190 0.240 0.000 0.424 52 P HA 0.175 4.226 4.420 -0.614 0.000 0.231 52 P C -0.866 175.871 177.300 -0.938 0.000 1.756 52 P CA -0.422 62.267 63.100 -0.685 0.000 0.990 52 P CB -1.781 29.457 31.700 -0.771 0.000 1.973 53 S N 3.610 118.769 115.700 -0.902 0.000 3.829 53 S HA -0.190 3.309 4.470 -1.618 0.000 0.250 53 S C -0.490 173.753 174.600 -0.595 0.000 1.263 53 S CA 0.018 57.668 58.200 -0.918 0.000 0.955 53 S CB -0.848 62.080 63.200 -0.454 0.000 1.611 53 S HN 0.340 8.211 8.310 -0.616 0.070 0.483 54 N N 3.075 121.435 118.700 -0.565 0.000 2.443 54 N HA -0.252 4.163 4.740 -0.540 0.000 0.184 54 N C 0.809 176.127 175.510 -0.319 0.000 1.037 54 N CA 1.444 54.213 53.050 -0.469 0.000 0.896 54 N CB 0.228 38.439 38.487 -0.459 0.000 0.959 54 N HN -0.155 7.812 8.380 -0.631 0.035 0.442 55 Y N -0.994 119.245 120.300 -0.102 0.000 2.873 55 Y HA 0.013 4.773 4.550 0.349 0.000 0.375 55 Y C -1.833 174.206 175.900 0.231 0.000 1.070 55 Y CA -0.692 57.546 58.100 0.231 0.000 1.644 55 Y CB -1.530 37.111 38.460 0.300 0.000 1.495 55 Y HN -0.196 8.073 8.280 0.067 0.052 0.494 56 V N -2.384 117.619 119.914 0.149 0.000 2.925 56 V HA 0.156 4.317 4.120 0.068 0.000 0.311 56 V C -2.115 174.010 176.094 0.051 0.000 1.104 56 V CA -2.045 60.297 62.300 0.070 0.000 0.954 56 V CB 3.675 35.514 31.823 0.027 0.000 1.022 56 V HN -0.753 7.357 8.190 0.028 0.097 0.427 57 E N 6.202 126.410 120.200 0.013 0.000 2.238 57 E HA 0.351 4.731 4.350 0.049 0.000 0.267 57 E C -1.168 175.440 176.600 0.014 0.000 0.887 57 E CA -2.326 54.083 56.400 0.014 0.000 0.769 57 E CB 3.670 33.349 29.700 -0.035 0.000 1.187 57 E HN 0.318 8.663 8.360 -0.026 0.000 0.416 58 R N 5.197 125.721 120.500 0.040 0.000 2.438 58 R HA -0.057 4.296 4.340 0.021 0.000 0.287 58 R C -0.169 176.125 176.300 -0.010 0.000 1.077 58 R CA 0.999 57.113 56.100 0.024 0.000 1.034 58 R CB 0.722 31.047 30.300 0.042 0.000 0.993 58 R HN 0.404 8.709 8.270 0.058 0.000 0.459 59 K N 0.000 120.383 120.400 -0.029 0.000 0.000 59 K HA 0.000 4.303 4.320 -0.028 0.000 0.000 59 K CA 0.000 56.264 56.287 -0.038 0.000 0.000 59 K CB 0.000 32.467 32.500 -0.054 0.000 0.000 59 K HN 0.000 8.230 8.250 -0.033 0.000 0.000