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 1a7i_1_A DATA FIRST_RESID 8 DATA SEQUENCE NKCGACGRTV YHAEEVQCDG RSFHRCCFLC MVCRKNLDST TVAIHDAEVY DATA SEQUENCE CKSCYGKKYG 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 8 N HA 0.000 4.812 4.740 0.119 0.000 0.220 8 N C 0.000 175.533 175.510 0.038 0.000 1.280 8 N CA 0.000 53.084 53.050 0.057 0.000 0.885 8 N CB 0.000 38.503 38.487 0.027 0.000 1.341 9 K N -0.001 120.387 120.400 -0.021 0.000 2.427 9 K HA 0.660 5.211 4.320 0.014 -0.223 0.252 9 K C -1.053 175.481 176.600 -0.111 0.000 0.931 9 K CA -1.748 54.524 56.287 -0.024 0.000 0.793 9 K CB 3.074 35.581 32.500 0.010 0.000 1.211 9 K HN -0.425 7.800 8.250 -0.042 0.000 0.426 10 C N 3.059 122.267 119.300 -0.152 0.000 2.595 10 C HA 0.248 4.719 4.460 -0.242 -0.157 0.384 10 C C 2.087 177.097 174.990 0.034 0.000 1.289 10 C CA -1.089 57.834 59.018 -0.158 0.000 2.372 10 C CB 1.310 28.858 27.740 -0.321 0.000 2.593 10 C HN 0.138 8.306 8.230 -0.104 0.000 0.639 11 G N 0.520 109.445 108.800 0.208 0.000 2.551 11 G HA2 -0.112 3.918 3.960 0.118 0.000 0.216 11 G HA3 -0.112 4.075 3.960 0.379 0.000 0.216 11 G C -0.652 174.318 174.900 0.116 0.000 1.137 11 G CA 1.436 46.660 45.100 0.208 0.000 0.798 11 G HN 0.755 9.321 8.290 0.460 0.000 0.536 12 A N -0.090 122.800 122.820 0.116 0.000 1.974 12 A HA 0.082 4.417 4.320 0.025 0.000 0.219 12 A C 1.130 178.766 177.584 0.087 0.000 1.479 12 A CA 1.425 53.501 52.037 0.064 0.000 0.615 12 A CB -0.184 18.843 19.000 0.044 0.000 1.130 12 A HN -0.468 7.764 8.150 0.180 0.027 0.497 13 C N -1.463 117.922 119.300 0.143 0.000 3.206 13 C HA -0.144 4.372 4.460 0.093 0.000 0.294 13 C C 1.289 176.356 174.990 0.128 0.000 1.244 13 C CA 0.751 59.853 59.018 0.141 0.000 1.787 13 C CB -0.664 27.185 27.740 0.182 0.000 2.096 13 C HN 0.306 8.652 8.230 0.193 0.000 0.449 14 G N -2.190 106.719 108.800 0.182 0.000 2.151 14 G HA2 -0.262 3.969 3.960 0.096 0.000 0.140 14 G HA3 -0.262 3.753 3.960 0.091 0.000 0.140 14 G C -0.651 174.356 174.900 0.178 0.000 1.020 14 G CA -0.416 44.763 45.100 0.132 0.000 0.688 14 G HN 0.185 8.657 8.290 0.303 0.000 0.500 15 R N -0.973 119.716 120.500 0.314 0.000 2.828 15 R HA 0.001 4.424 4.340 0.137 0.000 0.270 15 R C -0.557 175.978 176.300 0.391 0.000 1.244 15 R CA -0.473 55.775 56.100 0.247 0.000 1.143 15 R CB 0.254 30.570 30.300 0.026 0.000 1.128 15 R HN -0.105 8.410 8.270 0.409 0.000 0.587 16 T N 2.579 117.312 114.554 0.298 0.000 2.747 16 T HA 0.238 4.942 4.350 0.241 -0.210 0.301 16 T C -0.299 174.660 174.700 0.432 0.000 0.952 16 T CA 0.099 62.373 62.100 0.289 0.000 0.983 16 T CB 0.033 68.979 68.868 0.130 0.000 0.930 16 T HN 0.053 8.375 8.240 0.136 0.000 0.494 17 V N 3.315 123.441 119.914 0.353 0.000 2.607 17 V HA 0.140 4.638 4.120 0.379 -0.150 0.289 17 V C -1.613 174.636 176.094 0.259 0.000 1.053 17 V CA -2.022 60.417 62.300 0.233 0.000 0.996 17 V CB 0.550 32.345 31.823 -0.048 0.000 0.995 17 V HN -0.369 7.954 8.190 0.221 0.000 0.476 18 Y N 5.910 126.265 120.300 0.092 0.000 3.211 18 Y HA 0.143 4.730 4.550 0.062 0.000 0.149 18 Y C -1.727 174.241 175.900 0.112 0.000 0.903 18 Y CA 1.327 59.481 58.100 0.089 0.000 1.888 18 Y CB 1.965 40.485 38.460 0.100 0.000 1.355 18 Y HN 0.123 8.557 8.280 0.256 0.000 0.280 19 H N -2.117 116.997 119.070 0.074 0.000 1.837 19 H HA 0.216 4.701 4.556 -0.119 0.000 0.168 19 H C 1.317 176.676 175.328 0.051 0.000 0.966 19 H CA 0.954 56.984 56.048 -0.029 0.000 1.037 19 H CB 2.343 32.095 29.762 -0.016 0.000 1.008 19 H HN -0.425 8.278 8.280 0.424 -0.169 0.340 20 A N 0.531 123.533 122.820 0.303 0.000 1.854 20 A HA -0.146 4.289 4.320 0.191 0.000 0.214 20 A C 0.156 177.816 177.584 0.126 0.000 1.192 20 A CA 2.438 54.598 52.037 0.205 0.000 0.611 20 A CB -0.002 19.116 19.000 0.196 0.000 0.832 20 A HN -0.156 8.235 8.150 0.402 0.000 0.442 21 E N -4.823 115.476 120.200 0.165 0.000 2.320 21 E HA -0.063 4.370 4.350 0.138 0.000 0.234 21 E C -1.652 175.078 176.600 0.216 0.000 1.290 21 E CA -0.934 55.572 56.400 0.177 0.000 1.545 21 E CB -1.487 28.326 29.700 0.188 0.000 1.379 21 E HN 0.236 8.721 8.360 0.208 0.000 0.437 22 E N -2.625 117.650 120.200 0.125 0.000 2.408 22 E HA 0.704 5.344 4.350 0.167 -0.190 0.275 22 E C -1.500 175.124 176.600 0.041 0.000 0.935 22 E CA -1.362 55.097 56.400 0.099 0.000 0.775 22 E CB 3.337 33.058 29.700 0.033 0.000 1.277 22 E HN -0.915 7.409 8.360 0.072 0.080 0.455 23 V N -0.440 119.532 119.914 0.096 0.000 2.709 23 V HA 0.285 4.389 4.120 -0.028 0.000 0.308 23 V C -1.206 174.966 176.094 0.130 0.000 1.062 23 V CA -1.649 60.683 62.300 0.053 0.000 0.901 23 V CB 3.845 35.621 31.823 -0.079 0.000 1.003 23 V HN -0.181 8.127 8.190 0.196 0.000 0.425 24 Q N 4.332 124.158 119.800 0.043 0.000 2.267 24 Q HA 0.080 4.395 4.340 -0.042 0.000 0.255 24 Q C -0.510 175.538 176.000 0.080 0.000 0.923 24 Q CA -0.291 55.517 55.803 0.008 0.000 0.925 24 Q CB 0.843 29.558 28.738 -0.038 0.000 1.195 24 Q HN 0.301 8.571 8.270 0.000 0.000 0.417 25 C N 8.131 127.453 119.300 0.037 0.000 3.123 25 C HA 0.201 4.742 4.460 0.136 0.000 0.284 25 C C -1.108 173.885 174.990 0.005 0.000 1.076 25 C CA -1.359 57.723 59.018 0.106 0.000 1.416 25 C CB 0.293 28.206 27.740 0.287 0.000 1.841 25 C HN 0.423 8.606 8.230 -0.078 0.000 0.501 26 D N 4.319 124.720 120.400 0.001 0.000 4.352 26 D HA -0.354 4.277 4.640 -0.015 0.000 0.135 26 D C -0.213 176.056 176.300 -0.051 0.000 0.758 26 D CA 2.140 56.129 54.000 -0.017 0.000 1.133 26 D CB -0.719 40.082 40.800 0.003 0.000 0.571 26 D HN 0.134 8.512 8.370 0.013 0.000 0.555 27 G N 1.790 110.551 108.800 -0.064 0.000 2.510 27 G HA2 -0.097 3.824 3.960 -0.064 0.000 0.212 27 G HA3 -0.097 3.826 3.960 -0.062 0.000 0.212 27 G C 0.046 174.871 174.900 -0.125 0.000 1.151 27 G CA 0.180 45.235 45.100 -0.076 0.000 0.817 27 G HN 0.428 8.688 8.290 -0.051 0.000 0.534 28 R N 0.003 120.382 120.500 -0.202 0.000 2.602 28 R HA 0.262 4.452 4.340 -0.250 0.000 0.237 28 R C -1.500 174.537 176.300 -0.438 0.000 1.219 28 R CA -1.530 54.370 56.100 -0.333 0.000 1.121 28 R CB 1.343 31.370 30.300 -0.456 0.000 1.408 28 R HN -0.668 7.486 8.270 -0.193 0.000 0.559 29 S N -1.897 113.463 115.700 -0.567 0.000 2.671 29 S HA 0.708 5.005 4.470 -0.445 -0.094 0.299 29 S C -1.269 172.756 174.600 -0.959 0.000 1.116 29 S CA -0.962 56.918 58.200 -0.533 0.000 0.912 29 S CB 3.318 66.378 63.200 -0.234 0.000 1.130 29 S HN 0.153 8.132 8.310 -0.552 0.000 0.501 30 F N -1.654 118.288 119.950 -0.013 0.000 2.631 30 F HA 0.265 4.648 4.527 -0.240 0.000 0.328 30 F C -1.107 174.711 175.800 0.029 0.000 1.067 30 F CA -1.306 56.632 58.000 -0.102 0.000 0.969 30 F CB 3.599 42.489 39.000 -0.184 0.000 1.332 30 F HN -0.209 8.104 8.300 0.021 0.000 0.490 31 H N 0.261 119.554 119.070 0.372 0.000 2.790 31 H HA 0.088 4.983 4.556 0.217 -0.208 0.358 31 H C 0.548 176.089 175.328 0.355 0.000 1.103 31 H CA 1.233 57.449 56.048 0.279 0.000 1.426 31 H CB 0.676 30.549 29.762 0.184 0.000 1.424 31 H HN -0.175 8.136 8.280 0.053 0.000 0.599 32 R N 3.200 123.920 120.500 0.366 0.000 2.133 32 R HA -0.469 3.937 4.340 0.109 0.000 0.245 32 R C 0.990 177.386 176.300 0.159 0.000 1.137 32 R CA 4.519 60.730 56.100 0.185 0.000 0.947 32 R CB 0.236 30.603 30.300 0.111 0.000 0.865 32 R HN -0.317 8.078 8.270 0.376 0.100 0.437 33 C N -4.394 115.013 119.300 0.178 0.000 2.538 33 C HA -0.038 4.481 4.460 0.099 0.000 0.281 33 C C 0.876 175.981 174.990 0.192 0.000 1.320 33 C CA 0.981 60.081 59.018 0.137 0.000 1.714 33 C CB -0.009 27.782 27.740 0.085 0.000 2.095 33 C HN -0.288 8.056 8.230 0.189 0.000 0.497 34 C N 1.272 120.715 119.300 0.239 0.000 2.400 34 C HA 0.052 4.601 4.460 0.148 0.000 0.457 34 C C -2.438 172.719 174.990 0.278 0.000 1.020 34 C CA -0.969 58.181 59.018 0.219 0.000 1.258 34 C CB -3.106 24.763 27.740 0.215 0.000 1.532 34 C HN 0.096 8.485 8.230 0.265 0.000 0.537 35 F N 7.406 127.382 119.950 0.043 0.000 2.493 35 F HA 0.291 4.829 4.527 0.018 0.000 0.329 35 F C -2.593 173.105 175.800 -0.169 0.000 1.126 35 F CA -0.769 57.221 58.000 -0.018 0.000 0.937 35 F CB 3.777 42.806 39.000 0.049 0.000 1.146 35 F HN -0.298 8.127 8.300 0.282 0.044 0.442 36 L N -0.948 119.779 121.223 -0.826 0.000 2.403 36 L HA 0.611 4.910 4.340 -0.304 -0.141 0.253 36 L C -1.961 174.472 176.870 -0.727 0.000 1.045 36 L CA -3.298 51.188 54.840 -0.591 0.000 0.845 36 L CB 2.063 43.837 42.059 -0.476 0.000 1.447 36 L HN -0.292 7.117 8.230 -1.370 0.000 0.411 37 C N -0.219 118.844 119.300 -0.395 0.000 2.632 37 C HA -0.045 4.245 4.460 -0.283 0.000 0.415 37 C C 0.867 175.652 174.990 -0.341 0.000 1.332 37 C CA 0.509 59.342 59.018 -0.308 0.000 1.874 37 C CB 0.561 28.186 27.740 -0.191 0.000 2.596 37 C HN 0.195 8.265 8.230 -0.267 0.000 0.590 38 M N 6.732 126.149 119.600 -0.304 0.000 2.558 38 M HA -0.150 4.194 4.480 -0.227 0.000 0.255 38 M C 0.070 176.249 176.300 -0.202 0.000 1.113 38 M CA 2.765 57.935 55.300 -0.217 0.000 1.097 38 M CB 0.287 32.830 32.600 -0.095 0.000 1.426 38 M HN 0.213 8.235 8.290 -0.267 0.108 0.488 39 V N -1.292 118.451 119.914 -0.285 0.000 2.403 39 V HA -0.161 3.816 4.120 -0.238 0.000 0.228 39 V C 1.223 177.196 176.094 -0.202 0.000 1.082 39 V CA 2.778 64.898 62.300 -0.300 0.000 1.073 39 V CB -0.552 30.957 31.823 -0.523 0.000 0.696 39 V HN -0.466 7.476 8.190 -0.322 0.055 0.485 40 C N -0.223 118.962 119.300 -0.193 0.000 2.486 40 C HA -0.050 4.344 4.460 -0.109 0.000 0.279 40 C C -0.172 174.753 174.990 -0.109 0.000 1.302 40 C CA 0.735 59.678 59.018 -0.126 0.000 1.720 40 C CB 0.004 27.683 27.740 -0.102 0.000 2.030 40 C HN -0.291 7.799 8.230 -0.233 0.000 0.490 41 R N -1.787 118.634 120.500 -0.130 0.000 3.025 41 R HA -0.271 4.137 4.340 -0.173 -0.173 0.266 41 R C -1.086 175.159 176.300 -0.091 0.000 1.060 41 R CA 0.161 56.184 56.100 -0.129 0.000 0.690 41 R CB -2.715 27.520 30.300 -0.109 0.000 1.322 41 R HN -0.095 8.084 8.270 -0.152 0.000 0.382 42 K N 1.366 121.719 120.400 -0.079 0.000 2.107 42 K HA 0.109 4.408 4.320 -0.036 0.000 0.251 42 K C -0.814 175.764 176.600 -0.037 0.000 1.012 42 K CA -0.958 55.304 56.287 -0.042 0.000 0.920 42 K CB 1.487 33.975 32.500 -0.020 0.000 1.033 42 K HN 0.127 8.323 8.250 -0.089 0.000 0.478 43 N N 0.994 119.689 118.700 -0.008 0.000 2.421 43 N HA -0.215 4.528 4.740 0.006 0.000 0.260 43 N C -0.896 174.640 175.510 0.044 0.000 1.173 43 N CA 0.497 53.555 53.050 0.014 0.000 0.960 43 N CB -1.137 37.362 38.487 0.020 0.000 1.273 43 N HN 0.184 8.561 8.380 -0.004 0.000 0.497 44 L N 4.535 125.801 121.223 0.071 0.000 2.365 44 L HA 0.196 4.612 4.340 0.125 0.000 0.267 44 L C -1.962 175.067 176.870 0.264 0.000 1.033 44 L CA -1.129 53.808 54.840 0.161 0.000 0.802 44 L CB 3.009 45.158 42.059 0.151 0.000 1.267 44 L HN -0.300 7.951 8.230 0.035 0.000 0.457 45 D N -1.608 118.940 120.400 0.248 0.000 4.052 45 D HA 0.113 4.784 4.640 0.051 0.000 0.347 45 D C -0.895 175.294 176.300 -0.184 0.000 1.574 45 D CA -0.506 53.518 54.000 0.040 0.000 0.972 45 D CB 0.372 41.188 40.800 0.027 0.000 1.472 45 D HN -0.298 8.218 8.370 0.244 0.000 0.623 46 S N 0.025 115.622 115.700 -0.172 0.000 2.704 46 S HA 0.289 4.605 4.470 -0.257 0.000 0.241 46 S C -0.114 174.442 174.600 -0.073 0.000 1.264 46 S CA 0.515 58.610 58.200 -0.175 0.000 1.236 46 S CB -0.540 62.571 63.200 -0.148 0.000 0.928 46 S HN 0.253 8.498 8.310 -0.108 0.000 0.492 47 T N 0.364 114.901 114.554 -0.028 0.000 2.824 47 T HA -0.146 4.205 4.350 0.003 0.000 0.238 47 T C 0.342 175.051 174.700 0.016 0.000 1.067 47 T CA 1.746 63.852 62.100 0.009 0.000 1.286 47 T CB 0.325 69.215 68.868 0.038 0.000 0.980 47 T HN -0.649 7.485 8.240 -0.017 0.095 0.414 48 T N -1.823 112.761 114.554 0.049 0.000 2.512 48 T HA 0.101 4.469 4.350 0.031 0.000 0.211 48 T C -1.961 172.803 174.700 0.107 0.000 0.767 48 T CA -1.607 60.528 62.100 0.058 0.000 1.287 48 T CB 1.530 70.441 68.868 0.072 0.000 1.656 48 T HN -0.192 8.094 8.240 0.076 0.000 0.479 49 V N -1.088 118.905 119.914 0.132 0.000 2.890 49 V HA -0.115 4.130 4.120 0.209 0.000 0.270 49 V C -2.843 173.276 176.094 0.042 0.000 1.889 49 V CA 0.237 62.646 62.300 0.181 0.000 0.897 49 V CB 1.805 33.837 31.823 0.349 0.000 1.373 49 V HN -0.118 8.128 8.190 0.094 0.000 0.417 50 A N 4.387 127.193 122.820 -0.024 0.000 2.609 50 A HA 0.433 4.593 4.320 -0.267 0.000 0.291 50 A C -2.962 174.544 177.584 -0.129 0.000 1.096 50 A CA -0.420 51.454 52.037 -0.271 0.000 0.684 50 A CB 3.763 22.247 19.000 -0.860 0.000 1.282 50 A HN 0.054 8.233 8.150 0.048 0.000 0.412 51 I N -0.700 119.760 120.570 -0.183 0.000 2.608 51 I HA 0.244 4.480 4.170 0.109 0.000 0.295 51 I C -2.104 174.018 176.117 0.008 0.000 1.049 51 I CA -0.935 60.361 61.300 -0.007 0.000 1.063 51 I CB 4.007 42.003 38.000 -0.007 0.000 1.248 51 I HN -0.021 7.995 8.210 -0.323 0.000 0.424 52 H N 8.171 127.292 119.070 0.085 0.000 3.224 52 H HA 0.331 4.856 4.556 -0.052 0.000 0.331 52 H C -1.610 173.781 175.328 0.105 0.000 1.002 52 H CA 0.200 56.258 56.048 0.018 0.000 1.473 52 H CB 3.330 33.004 29.762 -0.147 0.000 1.830 52 H HN 0.260 8.733 8.280 0.321 0.000 0.485 53 D N 6.928 127.277 120.400 -0.085 0.000 4.230 53 D HA -0.353 4.239 4.640 -0.080 0.000 0.136 53 D C -0.754 175.588 176.300 0.070 0.000 0.802 53 D CA 2.222 56.230 54.000 0.013 0.000 1.112 53 D CB -0.653 40.232 40.800 0.141 0.000 0.557 53 D HN 0.357 8.536 8.370 -0.318 0.000 0.557 54 A N 1.107 123.999 122.820 0.119 0.000 2.220 54 A HA 0.032 4.387 4.320 0.058 0.000 0.211 54 A C -1.238 176.411 177.584 0.108 0.000 1.176 54 A CA 0.961 53.052 52.037 0.089 0.000 0.834 54 A CB 0.952 19.998 19.000 0.077 0.000 0.868 54 A HN 0.169 8.415 8.150 0.159 0.000 0.488 55 E N -3.500 116.804 120.200 0.173 0.000 2.392 55 E HA 0.463 4.880 4.350 0.111 0.000 0.269 55 E C -2.386 174.342 176.600 0.214 0.000 0.924 55 E CA -2.894 53.596 56.400 0.150 0.000 0.784 55 E CB 2.559 32.311 29.700 0.086 0.000 1.292 55 E HN -0.702 7.768 8.360 0.246 0.038 0.447 56 V N 0.716 120.704 119.914 0.123 0.000 2.498 56 V HA -0.009 4.330 4.120 0.185 -0.108 0.279 56 V C -0.413 175.720 176.094 0.065 0.000 1.048 56 V CA 0.119 62.489 62.300 0.118 0.000 0.967 56 V CB 0.201 32.039 31.823 0.025 0.000 0.988 56 V HN 0.386 8.616 8.190 0.065 0.000 0.473 57 Y N 6.517 126.854 120.300 0.060 0.000 2.457 57 Y HA 0.262 4.852 4.550 0.067 0.000 0.333 57 Y C 0.164 176.095 175.900 0.052 0.000 1.119 57 Y CA -0.519 57.643 58.100 0.103 0.000 1.143 57 Y CB 3.145 41.788 38.460 0.304 0.000 1.230 57 Y HN -0.382 8.120 8.280 0.370 0.000 0.469 58 C N 2.652 122.058 119.300 0.177 0.000 1.719 58 C HA 0.206 4.708 4.460 0.070 0.000 0.292 58 C C 0.246 175.349 174.990 0.189 0.000 3.002 58 C CA -2.243 56.842 59.018 0.111 0.000 1.822 58 C CB 1.642 29.404 27.740 0.037 0.000 2.192 58 C HN -0.014 8.275 8.230 0.098 0.000 0.323 59 K N 1.516 122.005 120.400 0.149 0.000 2.044 59 K HA -0.173 4.260 4.320 0.188 0.000 0.204 59 K C 1.904 178.602 176.600 0.164 0.000 1.045 59 K CA 3.147 59.530 56.287 0.159 0.000 0.951 59 K CB 0.165 32.732 32.500 0.111 0.000 0.738 59 K HN 0.221 8.537 8.250 0.110 0.000 0.443 60 S N -0.187 115.582 115.700 0.115 0.000 2.335 60 S HA -0.199 4.312 4.470 0.068 0.000 0.216 60 S C 2.097 176.751 174.600 0.090 0.000 1.032 60 S CA 2.902 61.150 58.200 0.080 0.000 1.000 60 S CB 0.233 63.460 63.200 0.044 0.000 0.928 60 S HN -0.308 8.059 8.310 0.094 0.000 0.434 61 C N -0.327 119.046 119.300 0.122 0.000 2.456 61 C HA -0.102 4.383 4.460 0.043 0.000 0.279 61 C C 2.106 177.221 174.990 0.208 0.000 1.427 61 C CA 2.076 61.175 59.018 0.135 0.000 1.778 61 C CB -1.877 25.953 27.740 0.149 0.000 1.842 61 C HN -0.436 7.862 8.230 0.115 0.000 0.531 62 Y N 2.164 122.569 120.300 0.174 0.000 2.206 62 Y HA -0.274 4.344 4.550 0.114 0.000 0.292 62 Y C 1.118 177.066 175.900 0.080 0.000 1.123 62 Y CA 2.535 60.730 58.100 0.158 0.000 1.142 62 Y CB -0.190 38.396 38.460 0.209 0.000 1.006 62 Y HN -0.306 8.167 8.280 0.382 0.036 0.518 63 G N -4.423 104.383 108.800 0.010 0.000 2.650 63 G HA2 -0.221 3.798 3.960 -0.163 0.000 0.214 63 G HA3 -0.221 3.755 3.960 0.026 0.000 0.214 63 G C 0.586 175.423 174.900 -0.104 0.000 1.136 63 G CA 1.370 46.430 45.100 -0.067 0.000 0.789 63 G HN -0.381 8.006 8.290 0.163 0.000 0.536 64 K N -1.429 118.901 120.400 -0.117 0.000 2.350 64 K HA 0.146 4.410 4.320 -0.093 0.000 0.196 64 K C 1.348 177.829 176.600 -0.199 0.000 1.084 64 K CA 0.418 56.636 56.287 -0.116 0.000 0.967 64 K CB -0.006 32.454 32.500 -0.067 0.000 0.950 64 K HN -0.634 7.514 8.250 -0.095 0.045 0.512 65 K N -1.383 118.812 120.400 -0.343 0.000 2.031 65 K HA -0.133 3.968 4.320 -0.366 0.000 0.205 65 K C 1.617 177.831 176.600 -0.643 0.000 1.049 65 K CA 2.262 58.212 56.287 -0.563 0.000 0.939 65 K CB 0.287 32.244 32.500 -0.905 0.000 0.717 65 K HN -0.559 7.495 8.250 -0.327 0.000 0.438 66 Y N -3.910 116.206 120.300 -0.307 0.000 2.481 66 Y HA 0.026 4.428 4.550 -0.247 0.000 0.258 66 Y C 0.252 175.998 175.900 -0.255 0.000 1.103 66 Y CA -0.208 57.692 58.100 -0.333 0.000 1.287 66 Y CB 0.864 39.004 38.460 -0.533 0.000 1.108 66 Y HN -0.627 7.251 8.280 -0.669 0.000 0.529 67 G N 0.000 108.716 108.800 -0.140 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 67 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 67 G HN 0.000 8.061 8.290 -0.199 0.109 0.925