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 2jzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEVTIKANL IFANGSTQTA EFQGTFEQAT SEAYAYADTL KQDNGEWTVD DATA SEQUENCE VADQGYTLNI QFAG 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 2.119 122.334 120.200 0.024 0.000 2.304 2 E HA 0.183 4.555 4.350 0.038 0.000 0.277 2 E C -1.473 175.153 176.600 0.044 0.000 0.898 2 E CA -0.082 56.339 56.400 0.035 0.000 0.764 2 E CB 1.427 31.146 29.700 0.032 0.000 1.216 2 E HN -0.008 8.366 8.360 0.023 0.000 0.419 3 E N 3.083 123.318 120.200 0.059 0.000 2.442 3 E HA 0.210 4.600 4.350 0.068 0.000 0.271 3 E C -1.716 174.944 176.600 0.100 0.000 1.002 3 E CA -0.904 55.537 56.400 0.067 0.000 0.864 3 E CB 2.286 32.014 29.700 0.046 0.000 1.573 3 E HN 0.065 8.463 8.360 0.063 0.000 0.456 4 V N -6.649 113.320 119.914 0.090 0.000 3.182 4 V HA 0.440 4.675 4.120 0.192 0.000 0.308 4 V C -2.211 173.922 176.094 0.066 0.000 1.240 4 V CA -1.560 60.814 62.300 0.123 0.000 1.063 4 V CB 3.265 35.135 31.823 0.079 0.000 1.076 4 V HN 0.441 8.665 8.190 0.057 0.000 0.446 5 T N 1.925 116.541 114.554 0.103 0.000 2.848 5 T HA 0.718 5.282 4.350 0.045 -0.188 0.285 5 T C -1.043 173.697 174.700 0.067 0.000 0.995 5 T CA -0.438 61.708 62.100 0.075 0.000 0.970 5 T CB 1.839 70.758 68.868 0.085 0.000 0.976 5 T HN -0.140 8.234 8.240 0.223 0.000 0.441 6 I N 4.930 125.519 120.570 0.032 0.000 2.433 6 I HA 0.253 4.619 4.170 0.012 -0.190 0.292 6 I C -2.101 174.083 176.117 0.111 0.000 1.001 6 I CA -1.199 60.108 61.300 0.011 0.000 1.119 6 I CB 3.520 41.438 38.000 -0.136 0.000 1.289 6 I HN 0.810 9.060 8.210 0.066 0.000 0.438 7 K N 7.562 128.014 120.400 0.087 0.000 2.389 7 K HA 0.503 5.008 4.320 0.077 -0.139 0.261 7 K C -1.868 174.781 176.600 0.082 0.000 1.014 7 K CA -1.619 54.715 56.287 0.079 0.000 0.920 7 K CB 2.160 34.689 32.500 0.048 0.000 1.149 7 K HN 0.666 8.959 8.250 0.072 0.000 0.444 8 A N 7.585 130.490 122.820 0.142 0.000 2.301 8 A HA 0.601 5.141 4.320 0.035 -0.199 0.312 8 A C -1.703 175.913 177.584 0.053 0.000 1.182 8 A CA -2.141 49.956 52.037 0.101 0.000 0.826 8 A CB 2.466 21.581 19.000 0.192 0.000 1.134 8 A HN 1.192 9.363 8.150 0.208 0.104 0.501 9 N N 3.062 121.754 118.700 -0.013 0.000 2.424 9 N HA 0.451 5.291 4.740 -0.021 -0.112 0.271 9 N C -1.658 173.781 175.510 -0.118 0.000 0.985 9 N CA -0.833 52.191 53.050 -0.043 0.000 0.921 9 N CB 2.387 40.850 38.487 -0.039 0.000 1.149 9 N HN 0.578 8.833 8.380 -0.032 0.106 0.492 10 L N 4.282 125.407 121.223 -0.164 0.000 2.305 10 L HA 0.532 4.848 4.340 -0.352 -0.187 0.284 10 L C -1.215 175.423 176.870 -0.387 0.000 1.013 10 L CA -0.399 54.245 54.840 -0.327 0.000 0.819 10 L CB 1.881 43.714 42.059 -0.376 0.000 1.227 10 L HN 0.986 9.148 8.230 -0.115 0.000 0.417 11 I N 3.124 123.522 120.570 -0.286 0.000 2.359 11 I HA 0.267 4.364 4.170 -0.122 0.000 0.284 11 I C -1.156 174.974 176.117 0.020 0.000 1.018 11 I CA -1.116 60.105 61.300 -0.131 0.000 1.173 11 I CB 0.773 38.746 38.000 -0.046 0.000 1.326 11 I HN 0.787 8.833 8.210 -0.272 0.000 0.462 12 F N 6.455 126.529 119.950 0.208 0.000 2.380 12 F HA 0.178 4.873 4.527 0.280 0.000 0.325 12 F C 1.808 177.674 175.800 0.110 0.000 1.136 12 F CA -0.592 57.499 58.000 0.152 0.000 1.171 12 F CB 0.914 39.898 39.000 -0.025 0.000 1.230 12 F HN 0.061 8.419 8.300 0.097 0.000 0.554 13 A N 2.765 125.773 122.820 0.314 0.000 2.067 13 A HA -0.227 4.197 4.320 0.174 0.000 0.219 13 A C 0.476 178.134 177.584 0.124 0.000 1.158 13 A CA 2.089 54.237 52.037 0.185 0.000 0.661 13 A CB -0.001 19.090 19.000 0.152 0.000 0.801 13 A HN 0.598 8.950 8.150 0.337 0.000 0.452 14 N N -2.898 115.868 118.700 0.109 0.000 2.309 14 N HA -0.156 4.603 4.740 0.031 0.000 0.182 14 N C 0.892 176.447 175.510 0.075 0.000 1.018 14 N CA 1.140 54.221 53.050 0.052 0.000 0.876 14 N CB 0.032 38.510 38.487 -0.014 0.000 0.972 14 N HN -0.269 8.162 8.380 0.137 0.032 0.434 15 G N -2.805 106.071 108.800 0.127 0.000 2.255 15 G HA2 -0.288 3.737 3.960 0.109 0.000 0.196 15 G HA3 -0.288 3.719 3.960 0.079 0.000 0.196 15 G C -0.911 174.071 174.900 0.137 0.000 0.998 15 G CA -0.398 44.769 45.100 0.112 0.000 0.656 15 G HN -0.373 7.881 8.290 0.189 0.150 0.490 16 S N -0.217 115.598 115.700 0.192 0.000 2.617 16 S HA 0.238 4.797 4.470 0.148 0.000 0.259 16 S C -0.721 174.062 174.600 0.305 0.000 1.301 16 S CA 0.839 59.178 58.200 0.231 0.000 0.984 16 S CB 0.559 63.885 63.200 0.211 0.000 0.954 16 S HN -0.231 8.194 8.310 0.191 0.000 0.572 17 T N -4.181 110.514 114.554 0.236 0.000 2.883 17 T HA 0.866 5.403 4.350 0.003 -0.185 0.296 17 T C -0.689 174.097 174.700 0.143 0.000 1.117 17 T CA -1.747 60.419 62.100 0.109 0.000 1.006 17 T CB 3.102 72.000 68.868 0.050 0.000 1.191 17 T HN -0.079 8.285 8.240 0.207 0.000 0.508 18 Q N 0.956 120.778 119.800 0.038 0.000 2.391 18 Q HA 0.369 4.789 4.340 0.133 0.000 0.279 18 Q C -2.224 173.807 176.000 0.052 0.000 1.028 18 Q CA 0.152 56.016 55.803 0.102 0.000 0.836 18 Q CB 4.656 33.513 28.738 0.198 0.000 1.414 18 Q HN 0.293 8.520 8.270 -0.072 0.000 0.397 19 T N 4.371 118.968 114.554 0.072 0.000 2.841 19 T HA 0.836 5.388 4.350 0.043 -0.176 0.283 19 T C -1.281 173.441 174.700 0.037 0.000 1.000 19 T CA -1.375 60.751 62.100 0.044 0.000 0.977 19 T CB 2.108 70.984 68.868 0.014 0.000 0.979 19 T HN 0.206 8.497 8.240 0.084 0.000 0.446 20 A N 6.591 129.423 122.820 0.020 0.000 2.385 20 A HA 0.433 4.586 4.320 -0.279 0.000 0.290 20 A C -2.220 175.164 177.584 -0.333 0.000 1.094 20 A CA -0.526 51.396 52.037 -0.192 0.000 0.729 20 A CB 2.557 21.518 19.000 -0.065 0.000 1.194 20 A HN 0.853 9.039 8.150 0.061 0.000 0.442 21 E N 3.780 123.712 120.200 -0.447 0.000 2.197 21 E HA 0.766 5.230 4.350 -0.118 -0.185 0.281 21 E C -0.785 175.456 176.600 -0.598 0.000 0.995 21 E CA -0.947 55.265 56.400 -0.315 0.000 0.808 21 E CB 1.288 30.886 29.700 -0.170 0.000 1.093 21 E HN 0.269 8.369 8.360 -0.433 0.000 0.394 22 F N 3.728 123.631 119.950 -0.078 0.000 2.532 22 F HA 0.348 4.821 4.527 -0.090 0.000 0.321 22 F C -0.955 174.798 175.800 -0.079 0.000 1.089 22 F CA -0.786 57.159 58.000 -0.092 0.000 0.926 22 F CB 4.130 43.058 39.000 -0.119 0.000 1.168 22 F HN 0.736 9.111 8.300 0.124 0.000 0.459 23 Q N -0.236 119.618 119.800 0.090 0.000 2.394 23 Q HA 0.891 5.430 4.340 0.039 -0.176 0.273 23 Q C 0.111 176.133 176.000 0.037 0.000 1.089 23 Q CA -1.624 54.205 55.803 0.042 0.000 0.812 23 Q CB 3.947 32.694 28.738 0.014 0.000 1.353 23 Q HN 0.186 8.514 8.270 0.096 0.000 0.438 24 G N 0.503 109.316 108.800 0.022 0.000 2.302 24 G HA2 -0.091 3.881 3.960 0.019 0.000 0.276 24 G HA3 -0.091 3.876 3.960 0.010 0.000 0.276 24 G C -2.400 172.507 174.900 0.013 0.000 1.316 24 G CA -0.300 44.809 45.100 0.015 0.000 0.988 24 G HN 0.148 8.453 8.290 0.024 0.000 0.479 25 T N -3.334 111.229 114.554 0.014 0.000 2.802 25 T HA 0.099 4.484 4.350 0.057 0.000 0.305 25 T C 0.934 175.654 174.700 0.034 0.000 1.053 25 T CA -1.441 60.683 62.100 0.040 0.000 1.058 25 T CB 1.529 70.421 68.868 0.041 0.000 0.988 25 T HN -0.197 8.048 8.240 0.009 0.000 0.539 26 F N 2.539 122.423 119.950 -0.110 0.000 2.120 26 F HA -0.507 3.878 4.527 -0.236 0.000 0.300 26 F C 1.442 177.145 175.800 -0.162 0.000 1.095 26 F CA 4.507 62.405 58.000 -0.169 0.000 1.249 26 F CB 0.078 38.989 39.000 -0.148 0.000 0.995 26 F HN 0.649 9.082 8.300 0.222 0.000 0.480 27 E N -2.864 117.389 120.200 0.088 0.000 2.046 27 E HA -0.278 4.062 4.350 -0.016 0.000 0.190 27 E C 2.330 178.863 176.600 -0.111 0.000 0.982 27 E CA 3.217 59.615 56.400 -0.003 0.000 0.800 27 E CB -0.919 28.808 29.700 0.045 0.000 0.756 27 E HN 0.234 8.681 8.360 0.159 0.009 0.449 28 Q N 0.548 120.299 119.800 -0.083 0.000 2.020 28 Q HA -0.312 3.972 4.340 -0.094 0.000 0.202 28 Q C 2.145 178.037 176.000 -0.180 0.000 0.982 28 Q CA 3.153 58.897 55.803 -0.100 0.000 0.838 28 Q CB -0.179 28.533 28.738 -0.044 0.000 0.899 28 Q HN -0.665 7.584 8.270 -0.035 0.000 0.423 29 A N -2.288 120.423 122.820 -0.183 0.000 1.917 29 A HA -0.333 3.911 4.320 -0.126 0.000 0.219 29 A C 2.116 179.420 177.584 -0.466 0.000 1.182 29 A CA 3.372 55.275 52.037 -0.223 0.000 0.633 29 A CB -0.736 18.170 19.000 -0.156 0.000 0.819 29 A HN 0.197 8.263 8.150 -0.139 0.000 0.448 30 T N -0.029 114.208 114.554 -0.528 0.000 2.777 30 T HA -0.390 3.484 4.350 -0.793 0.000 0.266 30 T C 1.720 175.834 174.700 -0.977 0.000 1.040 30 T CA 4.880 66.518 62.100 -0.770 0.000 1.141 30 T CB -0.589 67.876 68.868 -0.671 0.000 0.868 30 T HN -0.704 7.268 8.240 -0.448 0.000 0.444 31 S N 1.080 116.426 115.700 -0.590 0.000 2.382 31 S HA -0.334 3.933 4.470 -0.337 0.000 0.228 31 S C 2.239 176.632 174.600 -0.344 0.000 1.027 31 S CA 3.626 61.601 58.200 -0.374 0.000 0.991 31 S CB -0.168 62.933 63.200 -0.165 0.000 0.823 31 S HN -0.273 7.716 8.310 -0.423 0.067 0.469 32 E N 0.263 120.196 120.200 -0.447 0.000 2.107 32 E HA -0.214 4.007 4.350 -0.214 0.000 0.191 32 E C 2.042 178.111 176.600 -0.885 0.000 0.982 32 E CA 2.555 58.672 56.400 -0.472 0.000 0.809 32 E CB -0.225 29.285 29.700 -0.316 0.000 0.756 32 E HN -0.056 8.028 8.360 -0.444 0.009 0.459 33 A N 0.033 122.054 122.820 -1.333 0.000 1.902 33 A HA -0.217 3.171 4.320 -1.554 0.000 0.217 33 A C 2.469 179.834 177.584 -0.364 0.000 1.181 33 A CA 3.159 54.519 52.037 -1.129 0.000 0.623 33 A CB -0.744 17.759 19.000 -0.829 0.000 0.818 33 A HN -0.230 7.117 8.150 -1.207 0.079 0.443 34 Y N -2.805 117.293 120.300 -0.336 0.000 2.373 34 Y HA -0.250 4.081 4.550 -0.365 0.000 0.293 34 Y C 2.217 178.110 175.900 -0.011 0.000 1.129 34 Y CA 0.275 58.273 58.100 -0.170 0.000 1.226 34 Y CB -1.444 37.021 38.460 0.009 0.000 1.000 34 Y HN -0.341 7.620 8.280 -0.531 0.000 0.549 35 A N 0.937 123.832 122.820 0.124 0.000 1.877 35 A HA -0.329 4.111 4.320 0.200 0.000 0.216 35 A C 1.534 179.263 177.584 0.242 0.000 1.186 35 A CA 3.047 55.183 52.037 0.165 0.000 0.620 35 A CB -1.182 17.876 19.000 0.097 0.000 0.822 35 A HN -0.336 7.670 8.150 -0.024 0.130 0.443 36 Y N -0.011 120.332 120.300 0.070 0.000 2.128 36 Y HA -0.487 4.161 4.550 0.162 0.000 0.284 36 Y C 1.546 177.527 175.900 0.136 0.000 1.154 36 Y CA 1.731 59.917 58.100 0.143 0.000 1.149 36 Y CB -0.307 38.306 38.460 0.255 0.000 0.976 36 Y HN -0.184 8.229 8.280 0.221 0.000 0.505 37 A N -2.693 120.108 122.820 -0.032 0.000 1.933 37 A HA -0.357 3.835 4.320 -0.212 0.000 0.218 37 A C 2.625 180.360 177.584 0.251 0.000 1.175 37 A CA 2.835 54.694 52.037 -0.297 0.000 0.628 37 A CB -1.015 17.242 19.000 -1.237 0.000 0.814 37 A HN -0.302 7.839 8.150 -0.014 0.000 0.444 38 D N -1.040 119.623 120.400 0.437 0.000 2.144 38 D HA -0.241 4.856 4.640 0.763 0.000 0.199 38 D C 2.075 178.587 176.300 0.353 0.000 0.984 38 D CA 3.259 57.581 54.000 0.535 0.000 0.834 38 D CB -0.009 41.024 40.800 0.388 0.000 0.955 38 D HN 0.008 8.381 8.370 0.311 0.184 0.465 39 T N 1.868 116.586 114.554 0.274 0.000 2.821 39 T HA -0.224 4.235 4.350 0.182 0.000 0.267 39 T C 2.391 177.204 174.700 0.188 0.000 1.046 39 T CA 3.729 65.954 62.100 0.210 0.000 1.139 39 T CB 0.036 69.028 68.868 0.208 0.000 0.871 39 T HN -0.355 8.050 8.240 0.274 0.000 0.454 40 L N -0.534 120.810 121.223 0.202 0.000 2.376 40 L HA -0.202 4.160 4.340 0.036 0.000 0.219 40 L C 0.777 177.762 176.870 0.191 0.000 1.133 40 L CA 1.871 56.783 54.840 0.120 0.000 0.816 40 L CB -0.334 41.761 42.059 0.059 0.000 0.933 40 L HN -0.474 7.885 8.230 0.215 0.000 0.449 41 K N -0.821 119.827 120.400 0.414 0.000 2.281 41 K HA -0.344 4.529 4.320 0.600 -0.193 0.203 41 K C 2.561 179.273 176.600 0.186 0.000 1.046 41 K CA 2.790 59.328 56.287 0.419 0.000 0.938 41 K CB -0.431 32.302 32.500 0.388 0.000 0.737 41 K HN -0.679 7.683 8.250 0.462 0.166 0.458 42 Q N -2.102 117.769 119.800 0.118 0.000 2.123 42 Q HA -0.189 4.186 4.340 0.058 0.000 0.199 42 Q C 1.502 177.514 176.000 0.020 0.000 0.966 42 Q CA 2.467 58.305 55.803 0.059 0.000 0.845 42 Q CB 0.095 28.863 28.738 0.049 0.000 0.907 42 Q HN -0.605 7.708 8.270 0.133 0.038 0.439 43 D N -3.622 116.768 120.400 -0.016 0.000 2.369 43 D HA 0.085 4.696 4.640 -0.049 0.000 0.211 43 D C 0.738 176.965 176.300 -0.120 0.000 1.077 43 D CA 0.557 54.514 54.000 -0.071 0.000 0.842 43 D CB 0.957 41.696 40.800 -0.102 0.000 0.947 43 D HN -0.531 7.831 8.370 -0.012 0.000 0.509 44 N N -2.371 116.260 118.700 -0.115 0.000 2.145 44 N HA 0.171 4.825 4.740 -0.144 0.000 0.219 44 N C -0.866 174.707 175.510 0.105 0.000 1.266 44 N CA 0.598 53.550 53.050 -0.162 0.000 0.902 44 N CB 2.800 40.851 38.487 -0.727 0.000 1.078 44 N HN -0.379 7.924 8.380 -0.047 0.049 0.513 45 G N -0.689 108.208 108.800 0.161 0.000 2.760 45 G HA2 -0.446 3.623 3.960 0.118 0.000 0.246 45 G HA3 -0.446 3.695 3.960 0.160 -0.085 0.246 45 G C -1.605 173.478 174.900 0.305 0.000 1.359 45 G CA -0.526 44.688 45.100 0.189 0.000 0.861 45 G HN -0.460 7.814 8.290 0.111 0.083 0.541 46 E N -0.784 119.494 120.200 0.130 0.000 2.436 46 E HA -0.115 4.124 4.350 -0.185 0.000 0.262 46 E C -0.482 176.184 176.600 0.110 0.000 1.063 46 E CA 0.224 56.607 56.400 -0.028 0.000 0.944 46 E CB 0.745 30.375 29.700 -0.115 0.000 0.950 46 E HN 0.314 8.723 8.360 0.081 0.000 0.444 47 W N -2.072 119.201 121.300 -0.045 0.000 3.032 47 W HA 0.919 5.605 4.660 -0.147 -0.115 0.341 47 W C -1.177 175.230 176.519 -0.188 0.000 1.202 47 W CA -2.534 54.693 57.345 -0.198 0.000 1.132 47 W CB 3.883 33.011 29.460 -0.554 0.000 1.465 47 W HN 0.032 7.762 8.180 -0.750 0.000 0.576 48 T N -3.112 111.581 114.554 0.231 0.000 2.924 48 T HA 0.351 4.773 4.350 0.121 0.000 0.291 48 T C -2.084 172.708 174.700 0.153 0.000 1.045 48 T CA -1.590 60.597 62.100 0.146 0.000 1.015 48 T CB 2.412 71.303 68.868 0.038 0.000 1.103 48 T HN 0.712 9.040 8.240 0.147 0.000 0.496 49 V N 1.132 121.109 119.914 0.104 0.000 2.888 49 V HA 0.858 5.160 4.120 -0.041 -0.207 0.309 49 V C -1.619 174.487 176.094 0.020 0.000 1.114 49 V CA -2.072 60.243 62.300 0.025 0.000 0.940 49 V CB 3.862 35.698 31.823 0.022 0.000 1.021 49 V HN 0.104 8.344 8.190 0.083 0.000 0.426 50 D N 6.847 127.250 120.400 0.005 0.000 2.619 50 D HA 0.363 5.016 4.640 0.022 0.000 0.241 50 D C -1.837 174.475 176.300 0.019 0.000 1.087 50 D CA -1.466 52.542 54.000 0.013 0.000 0.851 50 D CB 3.830 44.633 40.800 0.005 0.000 1.474 50 D HN 0.477 8.837 8.370 -0.018 0.000 0.478 51 V N 4.712 124.645 119.914 0.031 0.000 2.406 51 V HA 0.071 4.205 4.120 0.023 0.000 0.272 51 V C -1.505 174.612 176.094 0.038 0.000 1.043 51 V CA -0.505 61.815 62.300 0.034 0.000 0.915 51 V CB 0.550 32.401 31.823 0.048 0.000 0.988 51 V HN 0.406 8.615 8.190 0.032 0.000 0.466 52 A N 8.813 131.657 122.820 0.040 0.000 2.479 52 A HA 0.374 4.722 4.320 0.047 0.000 0.296 52 A C -2.118 175.513 177.584 0.078 0.000 1.121 52 A CA -1.071 50.995 52.037 0.048 0.000 0.743 52 A CB 3.148 22.167 19.000 0.032 0.000 1.323 52 A HN 0.619 8.788 8.150 0.032 0.000 0.415 53 D N -1.076 119.370 120.400 0.077 0.000 2.697 53 D HA -0.357 4.317 4.640 0.057 0.000 0.235 53 D C -0.489 175.927 176.300 0.194 0.000 1.167 53 D CA 1.553 55.609 54.000 0.093 0.000 0.656 53 D CB -1.705 39.141 40.800 0.077 0.000 1.025 53 D HN 0.414 8.817 8.370 0.055 0.000 0.419 54 Q N -7.277 112.634 119.800 0.186 0.000 2.439 54 Q HA -0.394 4.068 4.340 0.204 0.000 0.247 54 Q C -0.279 175.922 176.000 0.335 0.000 0.899 54 Q CA 1.255 57.224 55.803 0.276 0.000 1.201 54 Q CB -1.279 27.652 28.738 0.321 0.000 1.608 54 Q HN 0.401 8.746 8.270 0.125 0.000 0.563 55 G N -5.934 102.974 108.800 0.179 0.000 2.218 55 G HA2 -0.317 3.612 3.960 -0.052 0.000 0.216 55 G HA3 -0.317 3.531 3.960 -0.185 0.000 0.216 55 G C 0.019 174.830 174.900 -0.149 0.000 0.994 55 G CA -0.081 44.988 45.100 -0.052 0.000 0.637 55 G HN 0.165 8.367 8.290 0.161 0.184 0.505 56 Y N -0.400 119.858 120.300 -0.071 0.000 2.571 56 Y HA -0.122 4.363 4.550 -0.109 0.000 0.294 56 Y C -0.444 175.429 175.900 -0.044 0.000 1.141 56 Y CA 1.983 60.047 58.100 -0.060 0.000 1.308 56 Y CB 0.274 38.734 38.460 -0.001 0.000 1.002 56 Y HN -0.379 8.061 8.280 0.539 0.163 0.551 57 T N 1.659 116.274 114.554 0.102 0.000 2.841 57 T HA 0.601 5.167 4.350 0.051 -0.185 0.285 57 T C -1.972 172.736 174.700 0.014 0.000 0.991 57 T CA -0.469 61.664 62.100 0.054 0.000 0.966 57 T CB 2.195 71.098 68.868 0.058 0.000 0.962 57 T HN -0.382 7.874 8.240 0.108 0.049 0.438 58 L N 6.215 127.436 121.223 -0.004 0.000 2.362 58 L HA 0.737 5.252 4.340 -0.016 -0.185 0.275 58 L C -1.891 174.958 176.870 -0.035 0.000 0.998 58 L CA -1.784 53.042 54.840 -0.024 0.000 0.820 58 L CB 3.383 45.413 42.059 -0.050 0.000 1.270 58 L HN 0.859 9.094 8.230 0.009 0.000 0.415 59 N N 3.957 122.631 118.700 -0.043 0.000 2.424 59 N HA 0.411 5.109 4.740 -0.070 0.000 0.271 59 N C -1.490 173.951 175.510 -0.115 0.000 0.985 59 N CA -0.584 52.427 53.050 -0.065 0.000 0.921 59 N CB 1.831 40.295 38.487 -0.038 0.000 1.149 59 N HN 0.220 8.582 8.380 -0.029 0.000 0.492 60 I N 3.570 124.021 120.570 -0.198 0.000 2.418 60 I HA 0.478 4.678 4.170 -0.275 -0.195 0.287 60 I C -1.952 173.951 176.117 -0.357 0.000 1.008 60 I CA -1.127 59.965 61.300 -0.347 0.000 1.104 60 I CB 2.900 40.557 38.000 -0.571 0.000 1.264 60 I HN 1.069 9.165 8.210 -0.189 0.000 0.438 61 Q N 6.415 126.052 119.800 -0.271 0.000 2.330 61 Q HA 0.584 5.002 4.340 -0.143 -0.163 0.269 61 Q C -1.292 174.630 176.000 -0.131 0.000 1.022 61 Q CA -2.184 53.526 55.803 -0.155 0.000 0.796 61 Q CB 4.213 32.927 28.738 -0.039 0.000 1.271 61 Q HN 0.212 8.364 8.270 -0.197 0.000 0.450 62 F N 4.680 124.665 119.950 0.060 0.000 2.420 62 F HA 0.090 4.879 4.527 0.252 -0.111 0.352 62 F C -0.266 175.605 175.800 0.119 0.000 1.108 62 F CA 0.595 58.687 58.000 0.155 0.000 1.162 62 F CB 0.768 39.881 39.000 0.189 0.000 1.118 62 F HN 0.794 9.232 8.300 0.229 0.000 0.510 63 A N 4.604 127.582 122.820 0.263 0.000 2.206 63 A HA -0.077 4.320 4.320 0.128 0.000 0.211 63 A C -0.150 177.526 177.584 0.152 0.000 1.158 63 A CA 0.554 52.685 52.037 0.157 0.000 0.761 63 A CB 0.461 19.518 19.000 0.095 0.000 0.801 63 A HN 0.826 9.037 8.150 0.282 0.108 0.473 64 G N 0.000 108.922 108.800 0.204 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 4.023 3.960 0.106 0.000 0.244 64 G CA 0.000 45.184 45.100 0.140 0.000 0.502 64 G HN 0.000 8.418 8.290 0.307 0.056 0.925