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 2kyu_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXAKGNF CPLCDKCYDD DDYESKMMQC GKCDRWVHSK CENLSDEMYE DATA SEQUENCE ILSNLPESVA YTCVNCTERH 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.000 -2 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 -2 G C 0.000 174.904 174.900 0.006 0.000 0.000 -2 G CA 0.000 45.103 45.100 0.005 0.000 0.000 4 K N -1.207 119.169 120.400 -0.039 0.000 2.246 4 K HA 0.514 4.778 4.320 -0.094 0.000 0.239 4 K C -0.460 176.054 176.600 -0.143 0.000 1.089 4 K CA -0.839 55.402 56.287 -0.077 0.000 0.892 4 K CB 2.567 35.046 32.500 -0.036 0.000 1.334 4 K HN -0.226 7.981 8.250 -0.027 0.027 0.507 5 G N -2.401 106.262 108.800 -0.228 0.000 4.258 5 G HA2 -0.190 3.507 3.960 -0.439 0.000 0.208 5 G HA3 -0.190 3.499 3.960 -0.452 0.000 0.208 5 G C -1.454 173.152 174.900 -0.489 0.000 0.777 5 G CA 0.180 45.031 45.100 -0.416 0.000 0.836 5 G HN 0.089 8.258 8.290 -0.203 0.000 0.499 6 N N -1.685 116.690 118.700 -0.542 0.000 6.352 6 N HA -0.290 4.093 4.740 -0.596 0.000 0.401 6 N C -1.692 173.287 175.510 -0.884 0.000 0.961 6 N CA 0.797 53.529 53.050 -0.530 0.000 1.984 6 N CB -0.037 38.486 38.487 0.059 0.000 0.720 6 N HN -0.252 7.822 8.380 -0.510 0.000 0.534 7 F N -4.398 115.577 119.950 0.041 0.000 2.601 7 F HA 0.177 4.661 4.527 -0.071 0.000 0.309 7 F C -0.351 175.445 175.800 -0.006 0.000 1.089 7 F CA -1.426 56.557 58.000 -0.027 0.000 0.940 7 F CB 3.129 42.091 39.000 -0.063 0.000 1.273 7 F HN -0.193 8.068 8.300 -0.064 0.000 0.450 8 C N 3.406 122.780 119.300 0.123 0.000 2.596 8 C HA 0.166 4.865 4.460 0.112 -0.171 0.414 8 C C -0.016 175.035 174.990 0.101 0.000 1.396 8 C CA -2.239 56.824 59.018 0.076 0.000 1.698 8 C CB 0.093 27.809 27.740 -0.039 0.000 2.572 8 C HN 0.438 8.695 8.230 0.044 0.000 0.604 9 P HA -0.004 4.454 4.420 0.063 0.000 0.242 9 P C -1.212 176.113 177.300 0.042 0.000 1.197 9 P CA 1.096 64.230 63.100 0.057 0.000 0.765 9 P CB -0.008 31.708 31.700 0.026 0.000 0.936 10 L N -3.560 117.704 121.223 0.069 0.000 2.262 10 L HA 0.126 4.485 4.340 0.032 0.000 0.197 10 L C 1.110 178.027 176.870 0.078 0.000 1.073 10 L CA 1.435 56.314 54.840 0.065 0.000 0.800 10 L CB 0.368 42.478 42.059 0.086 0.000 0.987 10 L HN -0.225 7.984 8.230 0.096 0.078 0.470 11 C N -8.476 110.896 119.300 0.120 0.000 4.177 11 C HA 0.152 4.655 4.460 0.073 0.000 0.503 11 C C -1.111 173.951 174.990 0.120 0.000 1.058 11 C CA 0.085 59.171 59.018 0.113 0.000 2.443 11 C CB 2.659 30.472 27.740 0.122 0.000 3.256 11 C HN -0.169 8.153 8.230 0.154 0.000 0.403 12 D N 2.513 123.034 120.400 0.201 0.000 2.708 12 D HA -0.502 3.733 4.640 -0.676 0.000 0.236 12 D C 0.054 176.416 176.300 0.103 0.000 1.146 12 D CA 1.210 55.177 54.000 -0.054 0.000 0.662 12 D CB -1.546 39.205 40.800 -0.081 0.000 1.059 12 D HN -0.078 8.520 8.370 0.380 0.000 0.428 13 K N -1.169 119.406 120.400 0.291 0.000 4.777 13 K HA -0.488 3.906 4.320 0.124 0.000 0.247 13 K C -1.697 174.933 176.600 0.050 0.000 0.718 13 K CA 2.120 58.497 56.287 0.150 0.000 0.778 13 K CB -0.569 32.020 32.500 0.149 0.000 0.780 13 K HN 0.112 8.589 8.250 0.396 0.011 0.811 14 C N 0.184 119.490 119.300 0.012 0.000 3.098 14 C HA 0.113 4.593 4.460 0.033 0.000 0.391 14 C C 0.138 175.188 174.990 0.100 0.000 1.088 14 C CA 0.262 59.300 59.018 0.034 0.000 1.294 14 C CB 0.072 27.816 27.740 0.006 0.000 1.677 14 C HN 0.026 8.259 8.230 0.005 0.000 0.510 15 Y N 4.596 124.653 120.300 -0.405 0.000 2.865 15 Y HA -0.469 3.634 4.550 -0.746 0.000 0.480 15 Y C -1.109 174.523 175.900 -0.446 0.000 1.252 15 Y CA 2.802 60.605 58.100 -0.495 0.000 2.596 15 Y CB -1.052 37.270 38.460 -0.232 0.000 0.917 15 Y HN 0.982 9.127 8.280 -0.224 0.000 0.522 16 D N 0.205 120.567 120.400 -0.063 0.000 3.908 16 D HA -0.289 4.339 4.640 -0.019 0.000 0.237 16 D C -0.517 175.804 176.300 0.035 0.000 1.091 16 D CA 1.287 55.280 54.000 -0.011 0.000 1.147 16 D CB -0.186 40.641 40.800 0.045 0.000 0.857 16 D HN -0.219 7.999 8.370 -0.014 0.144 0.410 17 D N 0.701 121.108 120.400 0.012 0.000 2.340 17 D HA -0.039 4.652 4.640 0.084 0.000 0.220 17 D C -0.128 176.150 176.300 -0.036 0.000 1.039 17 D CA 0.945 54.968 54.000 0.038 0.000 0.866 17 D CB 0.297 41.129 40.800 0.053 0.000 0.913 17 D HN 0.387 8.754 8.370 -0.005 0.000 0.523 18 D N -3.268 116.983 120.400 -0.248 0.000 2.957 18 D HA 0.141 3.972 4.640 -1.348 0.000 0.352 18 D C -0.491 175.305 176.300 -0.840 0.000 1.352 18 D CA -1.516 51.977 54.000 -0.845 0.000 0.831 18 D CB -0.301 40.138 40.800 -0.601 0.000 1.147 18 D HN -0.573 7.627 8.370 -0.171 0.067 0.467 19 D N -0.142 119.979 120.400 -0.464 0.000 2.350 19 D HA -0.236 4.240 4.640 -0.273 0.000 0.216 19 D C -0.099 176.010 176.300 -0.319 0.000 0.968 19 D CA 2.563 56.374 54.000 -0.314 0.000 0.894 19 D CB 0.052 40.731 40.800 -0.202 0.000 0.909 19 D HN 0.177 8.318 8.370 -0.285 0.057 0.520 20 Y N -6.535 113.707 120.300 -0.098 0.000 2.263 20 Y HA -0.157 4.315 4.550 -0.130 0.000 0.292 20 Y C 0.766 176.619 175.900 -0.077 0.000 1.130 20 Y CA 0.878 58.921 58.100 -0.095 0.000 1.179 20 Y CB -0.798 37.626 38.460 -0.061 0.000 0.998 20 Y HN -0.343 7.350 8.280 -0.866 0.067 0.532 21 E N -2.118 117.952 120.200 -0.217 0.000 2.476 21 E HA 0.096 4.458 4.350 0.019 0.000 0.199 21 E C -0.257 176.259 176.600 -0.140 0.000 1.021 21 E CA -0.673 55.678 56.400 -0.081 0.000 0.907 21 E CB 1.442 31.138 29.700 -0.006 0.000 0.974 21 E HN -0.618 7.118 8.360 -0.860 0.108 0.489 22 S N 1.475 117.046 115.700 -0.215 0.000 2.503 22 S HA -0.099 4.333 4.470 -0.062 0.000 0.317 22 S C -0.797 173.767 174.600 -0.061 0.000 1.162 22 S CA -0.155 57.976 58.200 -0.114 0.000 1.124 22 S CB -0.838 62.284 63.200 -0.130 0.000 1.207 22 S HN -0.396 7.613 8.310 -0.331 0.102 0.538 23 K N 8.416 128.806 120.400 -0.018 0.000 2.161 23 K HA -0.219 4.079 4.320 -0.038 0.000 0.260 23 K C -1.343 175.322 176.600 0.108 0.000 1.158 23 K CA 0.160 56.437 56.287 -0.017 0.000 1.172 23 K CB -1.003 31.433 32.500 -0.108 0.000 0.917 23 K HN 0.081 8.317 8.250 -0.024 0.000 0.410 24 M N 3.062 122.752 119.600 0.150 0.000 2.644 24 M HA 0.452 5.232 4.480 0.285 -0.128 0.316 24 M C -0.770 175.888 176.300 0.596 0.000 1.200 24 M CA -1.051 54.442 55.300 0.322 0.000 0.944 24 M CB 4.059 36.780 32.600 0.202 0.000 1.691 24 M HN -0.042 8.290 8.290 0.070 0.000 0.471 25 M N 0.462 120.275 119.600 0.355 0.000 2.268 25 M HA 0.423 4.833 4.480 -0.116 0.000 0.344 25 M C -1.380 174.573 176.300 -0.579 0.000 1.106 25 M CA -2.156 52.998 55.300 -0.242 0.000 1.010 25 M CB 2.419 34.359 32.600 -1.100 0.000 1.649 25 M HN 0.894 9.284 8.290 0.289 0.073 0.443 26 Q N 5.497 124.650 119.800 -1.078 0.000 2.361 26 Q HA -0.007 3.292 4.340 -1.734 0.000 0.250 26 Q C -1.135 174.545 176.000 -0.532 0.000 1.023 26 Q CA -0.442 54.556 55.803 -1.342 0.000 0.915 26 Q CB 0.101 27.954 28.738 -1.475 0.000 1.238 26 Q HN 0.340 8.113 8.270 -0.828 0.000 0.451 27 C N 6.541 125.664 119.300 -0.296 0.000 2.727 27 C HA 0.240 5.012 4.460 0.250 -0.161 0.401 27 C C 1.754 176.685 174.990 -0.098 0.000 1.294 27 C CA -0.064 58.943 59.018 -0.019 0.000 2.134 27 C CB 1.281 29.009 27.740 -0.021 0.000 2.724 27 C HN 0.582 8.450 8.230 -0.398 0.123 0.677 28 G N 2.958 111.729 108.800 -0.048 0.000 2.833 28 G HA2 0.073 3.984 3.960 -0.082 0.000 0.210 28 G HA3 0.073 4.003 3.960 -0.050 0.000 0.210 28 G C -0.044 174.820 174.900 -0.059 0.000 1.139 28 G CA 0.910 45.972 45.100 -0.063 0.000 0.771 28 G HN 0.919 9.108 8.290 -0.022 0.088 0.535 29 K N 0.263 120.630 120.400 -0.055 0.000 2.063 29 K HA 0.038 4.333 4.320 -0.042 0.000 0.204 29 K C 0.771 177.345 176.600 -0.043 0.000 1.039 29 K CA 1.829 58.089 56.287 -0.045 0.000 0.957 29 K CB 1.182 33.657 32.500 -0.042 0.000 0.764 29 K HN -0.295 7.922 8.250 -0.055 0.000 0.447 30 C N -5.467 113.805 119.300 -0.047 0.000 3.183 30 C HA 0.435 4.873 4.460 -0.037 0.000 0.285 30 C C -0.872 174.077 174.990 -0.068 0.000 1.313 30 C CA -2.136 56.855 59.018 -0.044 0.000 1.711 30 C CB 0.936 28.659 27.740 -0.028 0.000 2.135 30 C HN -0.458 7.742 8.230 -0.049 0.000 0.651 31 D N -1.326 119.011 120.400 -0.106 0.000 3.059 31 D HA -0.413 4.352 4.640 -0.239 -0.268 0.220 31 D C -0.660 175.488 176.300 -0.253 0.000 1.169 31 D CA 1.811 55.697 54.000 -0.190 0.000 0.902 31 D CB -0.742 39.974 40.800 -0.139 0.000 1.116 31 D HN 0.233 8.490 8.370 -0.094 0.057 0.417 32 R N -1.350 119.059 120.500 -0.152 0.000 2.543 32 R HA -0.016 4.296 4.340 -0.046 0.000 0.277 32 R C -0.239 175.977 176.300 -0.140 0.000 1.074 32 R CA 0.356 56.404 56.100 -0.088 0.000 1.076 32 R CB 1.044 31.340 30.300 -0.007 0.000 0.993 32 R HN -0.927 7.225 8.270 -0.102 0.057 0.459 33 W N 3.854 125.128 121.300 -0.043 0.000 2.335 33 W HA 0.634 5.518 4.660 -0.046 -0.251 0.306 33 W C -0.088 176.422 176.519 -0.014 0.000 1.216 33 W CA -0.638 56.677 57.345 -0.049 0.000 1.237 33 W CB 0.559 29.959 29.460 -0.100 0.000 1.243 33 W HN 0.184 8.496 8.180 0.220 0.000 0.493 34 V N 1.379 121.424 119.914 0.219 0.000 2.667 34 V HA 0.276 4.504 4.120 0.179 0.000 0.308 34 V C -1.015 175.220 176.094 0.236 0.000 1.048 34 V CA -1.840 60.589 62.300 0.215 0.000 0.928 34 V CB 3.106 35.107 31.823 0.296 0.000 1.004 34 V HN 0.890 9.083 8.190 0.137 0.079 0.444 35 H N 6.169 125.345 119.070 0.177 0.000 3.046 35 H HA -0.170 4.467 4.556 0.135 0.000 0.303 35 H C 1.055 176.476 175.328 0.156 0.000 1.002 35 H CA 1.445 57.578 56.048 0.142 0.000 1.460 35 H CB 0.064 29.887 29.762 0.102 0.000 1.493 35 H HN 0.645 9.074 8.280 0.248 0.000 0.559 36 S N 8.338 124.235 115.700 0.328 0.000 2.356 36 S HA -0.366 4.349 4.470 0.407 0.000 0.223 36 S C 1.461 176.162 174.600 0.168 0.000 1.032 36 S CA 4.383 62.749 58.200 0.277 0.000 1.005 36 S CB 0.142 63.379 63.200 0.061 0.000 0.867 36 S HN 0.642 9.060 8.310 0.342 0.098 0.449 37 K N -0.597 119.839 120.400 0.059 0.000 2.044 37 K HA -0.132 4.194 4.320 0.011 0.000 0.204 37 K C 2.163 178.753 176.600 -0.017 0.000 1.049 37 K CA 3.075 59.353 56.287 -0.016 0.000 0.945 37 K CB -0.279 32.161 32.500 -0.100 0.000 0.724 37 K HN 0.105 8.391 8.250 0.060 0.000 0.440 38 C N -2.573 116.679 119.300 -0.079 0.000 2.425 38 C HA -0.086 4.337 4.460 -0.063 0.000 0.277 38 C C 1.365 176.402 174.990 0.079 0.000 1.280 38 C CA 1.776 60.773 59.018 -0.036 0.000 1.744 38 C CB -1.898 25.797 27.740 -0.074 0.000 1.989 38 C HN 0.074 8.194 8.230 -0.183 0.000 0.491 39 E N -0.104 120.189 120.200 0.155 0.000 2.516 39 E HA -0.141 4.291 4.350 0.135 0.000 0.199 39 E C -0.430 176.249 176.600 0.133 0.000 1.069 39 E CA 0.407 56.906 56.400 0.165 0.000 0.876 39 E CB -0.053 29.797 29.700 0.250 0.000 0.843 39 E HN -0.182 8.172 8.360 0.201 0.126 0.530 40 N N -3.863 114.899 118.700 0.104 0.000 2.776 40 N HA -0.414 4.422 4.740 0.062 -0.058 0.249 40 N C -1.348 174.231 175.510 0.115 0.000 1.111 40 N CA 1.420 54.521 53.050 0.084 0.000 0.711 40 N CB -1.694 36.832 38.487 0.065 0.000 1.065 40 N HN -0.205 8.001 8.380 0.088 0.227 0.556 41 L N -0.277 121.047 121.223 0.168 0.000 2.315 41 L HA -0.012 4.449 4.340 0.202 0.000 0.283 41 L C -0.164 176.823 176.870 0.194 0.000 1.089 41 L CA -0.258 54.722 54.840 0.233 0.000 0.833 41 L CB 0.430 42.733 42.059 0.408 0.000 1.170 41 L HN -0.506 7.807 8.230 0.172 0.021 0.442 42 S N 5.092 120.886 115.700 0.156 0.000 2.572 42 S HA -0.133 4.388 4.470 0.085 0.000 0.279 42 S C 0.519 175.211 174.600 0.154 0.000 1.341 42 S CA -0.752 57.519 58.200 0.117 0.000 1.043 42 S CB 1.402 64.654 63.200 0.087 0.000 0.887 42 S HN 0.004 8.401 8.310 0.145 0.000 0.516 43 D N 5.452 125.906 120.400 0.090 0.000 2.117 43 D HA -0.292 4.389 4.640 0.069 0.000 0.197 43 D C 2.022 178.395 176.300 0.121 0.000 0.987 43 D CA 4.036 58.082 54.000 0.076 0.000 0.829 43 D CB 0.105 40.912 40.800 0.011 0.000 0.961 43 D HN 0.503 8.907 8.370 0.058 0.000 0.460 44 E N 0.016 120.271 120.200 0.092 0.000 2.031 44 E HA -0.279 4.116 4.350 0.075 0.000 0.193 44 E C 1.963 178.623 176.600 0.101 0.000 0.994 44 E CA 3.340 59.789 56.400 0.082 0.000 0.800 44 E CB -0.570 29.164 29.700 0.056 0.000 0.752 44 E HN 0.060 8.465 8.360 0.074 0.000 0.447 45 M N -3.112 116.552 119.600 0.107 0.000 2.159 45 M HA -0.239 4.284 4.480 0.071 0.000 0.263 45 M C 1.829 178.205 176.300 0.127 0.000 1.063 45 M CA 2.895 58.254 55.300 0.099 0.000 1.110 45 M CB -0.837 31.816 32.600 0.088 0.000 1.374 45 M HN -0.358 7.994 8.290 0.104 0.000 0.411 46 Y N 0.226 120.559 120.300 0.054 0.000 2.293 46 Y HA -0.354 4.241 4.550 0.075 0.000 0.291 46 Y C 1.781 177.705 175.900 0.040 0.000 1.137 46 Y CA 3.395 61.528 58.100 0.055 0.000 1.202 46 Y CB 0.121 38.608 38.460 0.045 0.000 0.990 46 Y HN 0.423 8.658 8.280 0.274 0.210 0.537 47 E N -0.479 119.882 120.200 0.268 0.000 2.107 47 E HA -0.346 4.138 4.350 0.223 0.000 0.191 47 E C 2.408 179.070 176.600 0.105 0.000 0.982 47 E CA 3.226 59.733 56.400 0.178 0.000 0.809 47 E CB -0.217 29.553 29.700 0.116 0.000 0.756 47 E HN 0.195 8.450 8.360 0.231 0.243 0.459 48 I N -0.396 120.220 120.570 0.078 0.000 2.208 48 I HA -0.460 3.735 4.170 0.042 0.000 0.245 48 I C 2.038 178.169 176.117 0.024 0.000 1.097 48 I CA 4.061 65.388 61.300 0.044 0.000 1.363 48 I CB -0.253 37.768 38.000 0.035 0.000 1.051 48 I HN 0.081 8.255 8.210 0.091 0.090 0.413 49 L N -2.969 118.256 121.223 0.002 0.000 2.056 49 L HA -0.308 4.022 4.340 -0.016 0.000 0.207 49 L C 2.014 178.878 176.870 -0.010 0.000 1.078 49 L CA 1.793 56.615 54.840 -0.029 0.000 0.749 49 L CB -1.958 40.043 42.059 -0.096 0.000 0.901 49 L HN -0.782 7.443 8.230 0.002 0.006 0.433 50 S N -3.429 112.285 115.700 0.023 0.000 2.474 50 S HA -0.240 4.258 4.470 0.046 0.000 0.235 50 S C 0.948 175.580 174.600 0.054 0.000 0.997 50 S CA 2.427 60.665 58.200 0.064 0.000 0.949 50 S CB -0.008 63.283 63.200 0.152 0.000 0.766 50 S HN -0.681 7.585 8.310 0.036 0.065 0.517 51 N N -0.984 117.743 118.700 0.045 0.000 2.405 51 N HA 0.031 4.794 4.740 0.038 0.000 0.175 51 N C 0.321 175.845 175.510 0.024 0.000 1.051 51 N CA 0.894 53.965 53.050 0.036 0.000 0.899 51 N CB 1.292 39.801 38.487 0.037 0.000 1.000 51 N HN -0.234 8.006 8.380 0.045 0.167 0.451 52 L N 0.619 121.852 121.223 0.017 0.000 2.476 52 L HA -0.012 4.334 4.340 0.010 0.000 0.264 52 L C -1.081 175.794 176.870 0.009 0.000 1.224 52 L CA -0.795 54.051 54.840 0.010 0.000 0.821 52 L CB 0.280 42.340 42.059 0.003 0.000 1.101 52 L HN -0.643 7.488 8.230 0.018 0.110 0.488 53 P HA 0.091 4.515 4.420 0.008 0.000 0.255 53 P C -0.673 176.627 177.300 0.001 0.000 1.357 53 P CA -0.123 62.980 63.100 0.005 0.000 0.839 53 P CB 0.115 31.817 31.700 0.004 0.000 1.356 54 E N -5.469 114.730 120.200 -0.003 0.000 3.898 54 E HA -0.380 3.962 4.350 -0.013 0.000 0.328 54 E C -0.454 176.139 176.600 -0.012 0.000 0.770 54 E CA 0.758 57.152 56.400 -0.009 0.000 1.267 54 E CB -1.327 28.368 29.700 -0.008 0.000 1.646 54 E HN 0.272 8.510 8.360 -0.002 0.121 0.420 55 S N -1.573 114.121 115.700 -0.009 0.000 2.399 55 S HA -0.175 4.288 4.470 -0.011 0.000 0.231 55 S C -0.045 174.546 174.600 -0.015 0.000 1.022 55 S CA 2.239 60.432 58.200 -0.011 0.000 0.983 55 S CB 0.189 63.385 63.200 -0.008 0.000 0.803 55 S HN 0.044 8.295 8.310 -0.006 0.055 0.480 56 V N 0.068 119.972 119.914 -0.016 0.000 3.596 56 V HA 0.013 4.120 4.120 -0.022 0.000 0.288 56 V C -1.534 174.546 176.094 -0.023 0.000 1.021 56 V CA -0.454 61.834 62.300 -0.020 0.000 1.020 56 V CB 0.881 32.692 31.823 -0.019 0.000 1.243 56 V HN -0.588 7.576 8.190 -0.014 0.018 0.433 57 A N 0.049 122.853 122.820 -0.027 0.000 2.437 57 A HA 0.247 4.555 4.320 -0.020 0.000 0.293 57 A C -1.959 175.613 177.584 -0.020 0.000 1.038 57 A CA -0.540 51.482 52.037 -0.026 0.000 0.708 57 A CB 2.479 21.456 19.000 -0.039 0.000 1.251 57 A HN -0.182 7.949 8.150 -0.032 0.000 0.409 58 Y N 5.044 125.266 120.300 -0.131 0.000 2.383 58 Y HA 0.158 4.634 4.550 -0.123 0.000 0.344 58 Y C -1.729 174.097 175.900 -0.124 0.000 0.986 58 Y CA -0.283 57.731 58.100 -0.142 0.000 1.175 58 Y CB 1.116 39.457 38.460 -0.197 0.000 1.152 58 Y HN 0.580 8.903 8.280 0.071 0.000 0.511 59 T N 8.507 122.752 114.554 -0.515 0.000 2.794 59 T HA 0.297 4.548 4.350 -0.165 0.000 0.280 59 T C -0.659 173.765 174.700 -0.460 0.000 0.987 59 T CA -1.097 60.802 62.100 -0.336 0.000 0.993 59 T CB 1.539 70.280 68.868 -0.212 0.000 0.939 59 T HN -0.013 7.836 8.240 -0.652 0.000 0.449 60 C N 4.365 123.565 119.300 -0.168 0.000 2.563 60 C HA 0.216 4.653 4.460 -0.039 0.000 0.358 60 C C 1.149 176.093 174.990 -0.077 0.000 1.336 60 C CA -2.111 56.873 59.018 -0.057 0.000 2.454 60 C CB 1.806 29.576 27.740 0.050 0.000 2.448 60 C HN -0.052 8.129 8.230 -0.082 0.000 0.670 61 V N 1.186 121.071 119.914 -0.048 0.000 2.324 61 V HA -0.534 3.562 4.120 -0.040 0.000 0.250 61 V C 1.108 177.172 176.094 -0.051 0.000 1.060 61 V CA 4.510 66.768 62.300 -0.069 0.000 1.042 61 V CB 0.260 32.002 31.823 -0.136 0.000 0.650 61 V HN 0.305 8.590 8.190 -0.008 -0.100 0.450 62 N N -2.506 116.159 118.700 -0.059 0.000 2.142 62 N HA -0.228 4.577 4.740 0.109 0.000 0.186 62 N C 1.427 176.980 175.510 0.071 0.000 1.023 62 N CA 2.901 55.968 53.050 0.030 0.000 0.852 62 N CB -0.065 38.426 38.487 0.006 0.000 0.998 62 N HN -0.181 8.154 8.380 -0.062 0.009 0.424 63 C N -2.332 116.977 119.300 0.015 0.000 2.440 63 C HA -0.208 4.257 4.460 0.008 0.000 0.278 63 C C 1.412 176.399 174.990 -0.004 0.000 1.295 63 C CA 2.692 61.709 59.018 -0.002 0.000 1.738 63 C CB -0.829 26.893 27.740 -0.031 0.000 1.987 63 C HN -0.536 7.690 8.230 -0.006 0.000 0.492 64 T N -1.404 113.142 114.554 -0.014 0.000 3.085 64 T HA -0.251 4.075 4.350 -0.039 0.000 0.263 64 T C -0.198 174.526 174.700 0.041 0.000 1.127 64 T CA 2.310 64.399 62.100 -0.018 0.000 1.103 64 T CB 0.010 68.840 68.868 -0.063 0.000 0.921 64 T HN 0.240 8.356 8.240 -0.025 0.109 0.510 65 E N -2.131 118.140 120.200 0.118 0.000 5.391 65 E HA -0.381 4.127 4.350 0.264 0.000 0.186 65 E C 0.077 176.722 176.600 0.075 0.000 1.508 65 E CA 1.694 58.164 56.400 0.118 0.000 2.573 65 E CB 0.077 29.774 29.700 -0.006 0.000 2.040 65 E HN -0.572 7.659 8.360 0.125 0.204 0.432 66 R N -0.448 119.959 120.500 -0.156 0.000 2.855 66 R HA -0.217 4.019 4.340 -0.173 0.000 0.288 66 R C -2.268 174.009 176.300 -0.038 0.000 0.942 66 R CA 1.105 57.133 56.100 -0.121 0.000 0.705 66 R CB -1.315 28.965 30.300 -0.033 0.000 1.791 66 R HN 0.300 8.415 8.270 -0.259 0.000 0.478 67 H N 0.000 119.068 119.070 -0.003 0.000 2.539 67 H HA 0.000 4.557 4.556 0.002 0.000 0.296 67 H CA 0.000 56.049 56.048 0.002 0.000 1.023 67 H CB 0.000 29.765 29.762 0.005 0.000 1.292 67 H HN 0.000 7.937 8.280 -0.571 0.000 0.496