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 1q0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 -0.004 0.000 0.000 1 M C 0.000 176.287 176.300 -0.022 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.000 1 M CB 0.000 32.591 32.600 -0.016 0.000 0.000 2 Q N 3.350 123.142 119.800 -0.013 0.000 2.397 2 Q HA 0.585 5.018 4.340 -0.052 -0.124 0.275 2 Q C -1.641 174.356 176.000 -0.006 0.000 1.090 2 Q CA -1.228 54.561 55.803 -0.024 0.000 0.809 2 Q CB 3.935 32.667 28.738 -0.009 0.000 1.362 2 Q HN 0.167 8.437 8.270 0.000 0.000 0.431 3 I N -5.458 115.087 120.570 -0.042 0.000 2.802 3 I HA 0.379 4.588 4.170 0.066 0.000 0.298 3 I C -2.314 173.782 176.117 -0.034 0.000 1.176 3 I CA -1.219 60.078 61.300 -0.006 0.000 1.025 3 I CB 3.691 41.652 38.000 -0.065 0.000 1.243 3 I HN 0.526 8.563 8.210 -0.096 0.116 0.424 4 F N 2.899 122.809 119.950 -0.067 0.000 2.410 4 F HA 0.456 5.190 4.527 -0.037 -0.230 0.349 4 F C -0.168 175.607 175.800 -0.042 0.000 1.117 4 F CA -1.167 56.806 58.000 -0.045 0.000 1.104 4 F CB 2.243 41.223 39.000 -0.032 0.000 1.122 4 F HN -0.095 8.365 8.300 0.267 0.000 0.483 5 V N 5.294 125.243 119.914 0.058 0.000 2.406 5 V HA -0.019 4.133 4.120 0.054 0.000 0.272 5 V C -1.326 174.824 176.094 0.094 0.000 1.043 5 V CA 0.188 62.518 62.300 0.050 0.000 0.915 5 V CB 0.644 32.463 31.823 -0.007 0.000 0.988 5 V HN 0.809 8.965 8.190 -0.056 0.000 0.466 6 K N 9.256 129.717 120.400 0.101 0.000 2.263 6 K HA 0.497 5.061 4.320 0.081 -0.195 0.272 6 K C -0.531 176.091 176.600 0.037 0.000 1.033 6 K CA -1.905 54.427 56.287 0.076 0.000 0.884 6 K CB 2.298 34.839 32.500 0.069 0.000 1.107 6 K HN 0.825 9.143 8.250 0.112 0.000 0.460 7 T N 4.941 119.507 114.554 0.021 0.000 2.907 7 T HA 0.184 4.544 4.350 0.016 0.000 0.298 7 T C 0.837 175.526 174.700 -0.017 0.000 1.017 7 T CA -1.289 60.815 62.100 0.008 0.000 1.118 7 T CB 1.407 70.280 68.868 0.009 0.000 0.948 7 T HN 0.508 8.653 8.240 0.029 0.112 0.531 8 L N 3.095 124.308 121.223 -0.017 0.000 2.089 8 L HA -0.258 4.041 4.340 -0.067 0.000 0.213 8 L C 0.917 177.769 176.870 -0.031 0.000 1.079 8 L CA 2.975 57.794 54.840 -0.034 0.000 0.758 8 L CB -1.354 40.697 42.059 -0.013 0.000 0.891 8 L HN 0.735 8.964 8.230 -0.001 0.000 0.433 9 T N -2.888 111.656 114.554 -0.016 0.000 2.746 9 T HA -0.154 4.189 4.350 -0.012 0.000 0.267 9 T C 0.055 174.746 174.700 -0.015 0.000 1.039 9 T CA 1.222 63.315 62.100 -0.012 0.000 1.142 9 T CB 0.477 69.342 68.868 -0.005 0.000 0.866 9 T HN -0.356 7.863 8.240 -0.009 0.016 0.444 10 G N 0.692 109.483 108.800 -0.015 0.000 2.565 10 G HA2 -0.197 3.749 3.960 -0.024 0.000 0.229 10 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.229 10 G C -2.287 172.614 174.900 0.002 0.000 1.242 10 G CA -0.361 44.731 45.100 -0.014 0.000 1.055 10 G HN -0.743 7.444 8.290 -0.012 0.095 0.604 11 K N 1.359 121.767 120.400 0.013 0.000 2.619 11 K HA 0.315 4.656 4.320 0.035 0.000 0.251 11 K C -1.696 174.943 176.600 0.065 0.000 0.987 11 K CA -0.581 55.727 56.287 0.034 0.000 0.844 11 K CB 2.592 35.107 32.500 0.025 0.000 1.237 11 K HN -0.542 7.713 8.250 0.008 0.000 0.447 12 T N 3.166 117.787 114.554 0.111 0.000 2.875 12 T HA 0.637 5.351 4.350 0.195 -0.248 0.284 12 T C -0.344 174.525 174.700 0.282 0.000 0.995 12 T CA -1.160 61.079 62.100 0.232 0.000 1.060 12 T CB 1.106 70.134 68.868 0.266 0.000 0.967 12 T HN 0.065 8.361 8.240 0.094 0.000 0.476 13 I N 4.872 125.547 120.570 0.175 0.000 2.656 13 I HA 0.178 4.314 4.170 -0.058 0.000 0.292 13 I C -0.706 175.003 176.117 -0.680 0.000 1.144 13 I CA -0.992 60.227 61.300 -0.135 0.000 1.038 13 I CB 4.531 42.477 38.000 -0.091 0.000 1.244 13 I HN 0.194 8.585 8.210 0.179 -0.073 0.420 14 T N 8.625 122.562 114.554 -1.027 0.000 2.928 14 T HA -0.112 3.132 4.350 -1.844 0.000 0.305 14 T C -1.541 172.853 174.700 -0.510 0.000 1.035 14 T CA 1.969 63.391 62.100 -1.131 0.000 1.145 14 T CB 0.309 68.763 68.868 -0.690 0.000 0.963 14 T HN 0.437 8.278 8.240 -0.665 0.000 0.545 15 L N 5.132 126.122 121.223 -0.389 0.000 2.611 15 L HA 0.313 4.542 4.340 -0.185 0.000 0.263 15 L C -2.633 174.148 176.870 -0.148 0.000 0.969 15 L CA -0.515 54.198 54.840 -0.212 0.000 0.894 15 L CB 3.304 45.261 42.059 -0.169 0.000 1.229 15 L HN 0.037 8.005 8.230 -0.437 0.000 0.416 16 E N 7.664 127.795 120.200 -0.115 0.000 2.289 16 E HA 0.238 4.691 4.350 -0.074 -0.148 0.278 16 E C -1.288 175.272 176.600 -0.067 0.000 1.032 16 E CA -0.810 55.543 56.400 -0.079 0.000 0.854 16 E CB 0.389 30.051 29.700 -0.063 0.000 1.046 16 E HN 0.238 8.528 8.360 -0.117 0.000 0.409 17 V N 0.274 120.153 119.914 -0.058 0.000 2.817 17 V HA 0.374 4.464 4.120 -0.051 0.000 0.303 17 V C -1.566 174.501 176.094 -0.045 0.000 1.151 17 V CA -2.233 60.034 62.300 -0.055 0.000 0.929 17 V CB 3.145 34.928 31.823 -0.067 0.000 1.030 17 V HN 0.240 8.397 8.190 -0.054 0.000 0.427 18 E N 5.141 125.318 120.200 -0.038 0.000 2.384 18 E HA 0.115 4.450 4.350 -0.025 0.000 0.266 18 E C 0.723 177.303 176.600 -0.033 0.000 1.012 18 E CA 0.113 56.495 56.400 -0.030 0.000 0.901 18 E CB 0.563 30.248 29.700 -0.024 0.000 0.967 18 E HN 0.185 8.521 8.360 -0.038 0.000 0.435 19 S N 5.098 120.784 115.700 -0.024 0.000 2.370 19 S HA -0.298 4.153 4.470 -0.032 0.000 0.226 19 S C 2.227 176.814 174.600 -0.021 0.000 1.033 19 S CA 2.892 61.079 58.200 -0.021 0.000 1.011 19 S CB 0.168 63.366 63.200 -0.003 0.000 0.852 19 S HN 0.273 8.572 8.310 -0.017 0.000 0.457 20 S N 0.898 116.589 115.700 -0.014 0.000 2.368 20 S HA -0.241 4.227 4.470 -0.003 0.000 0.225 20 S C -0.397 174.191 174.600 -0.020 0.000 1.030 20 S CA 1.751 59.945 58.200 -0.010 0.000 0.999 20 S CB -0.104 63.093 63.200 -0.006 0.000 0.844 20 S HN -0.167 8.129 8.310 -0.012 0.007 0.459 21 D N -0.306 120.077 120.400 -0.028 0.000 2.493 21 D HA -0.038 4.586 4.640 -0.027 0.000 0.240 21 D C 0.144 176.413 176.300 -0.053 0.000 1.142 21 D CA 0.957 54.935 54.000 -0.035 0.000 0.872 21 D CB 0.032 40.809 40.800 -0.038 0.000 1.173 21 D HN -0.325 7.946 8.370 -0.027 0.083 0.467 22 T N 1.157 115.683 114.554 -0.047 0.000 2.698 22 T HA -0.132 4.296 4.350 -0.082 -0.127 0.295 22 T C 1.453 176.102 174.700 -0.084 0.000 1.007 22 T CA -0.451 61.611 62.100 -0.063 0.000 0.980 22 T CB 1.294 70.143 68.868 -0.032 0.000 1.036 22 T HN 0.029 8.249 8.240 -0.033 0.000 0.526 23 I N 1.186 121.694 120.570 -0.103 0.000 2.286 23 I HA -0.354 3.741 4.170 -0.125 0.000 0.248 23 I C 1.592 177.676 176.117 -0.055 0.000 1.115 23 I CA 2.027 63.267 61.300 -0.100 0.000 1.392 23 I CB -1.252 36.692 38.000 -0.093 0.000 1.065 23 I HN -0.070 8.079 8.210 -0.102 0.000 0.418 24 D N -0.827 119.551 120.400 -0.036 0.000 2.149 24 D HA -0.404 4.226 4.640 -0.017 0.000 0.194 24 D C 1.767 178.051 176.300 -0.027 0.000 1.001 24 D CA 3.610 57.596 54.000 -0.023 0.000 0.849 24 D CB -0.009 40.782 40.800 -0.014 0.000 0.939 24 D HN -0.427 7.923 8.370 -0.033 0.000 0.449 25 N N -1.919 116.761 118.700 -0.034 0.000 2.084 25 N HA -0.300 4.424 4.740 -0.028 0.000 0.190 25 N C 1.823 177.309 175.510 -0.040 0.000 1.030 25 N CA 2.923 55.953 53.050 -0.034 0.000 0.849 25 N CB -0.211 38.255 38.487 -0.036 0.000 1.012 25 N HN -0.726 7.626 8.380 -0.037 0.006 0.423 26 V N -0.202 119.682 119.914 -0.050 0.000 2.287 26 V HA -0.482 3.604 4.120 -0.056 0.000 0.248 26 V C 2.015 178.083 176.094 -0.043 0.000 1.053 26 V CA 3.912 66.179 62.300 -0.054 0.000 1.027 26 V CB -0.645 31.137 31.823 -0.069 0.000 0.646 26 V HN -0.704 7.373 8.190 -0.056 0.079 0.447 27 K N -0.793 119.586 120.400 -0.035 0.000 2.097 27 K HA -0.285 4.021 4.320 -0.023 0.000 0.206 27 K C 2.922 179.509 176.600 -0.023 0.000 1.049 27 K CA 2.566 58.838 56.287 -0.024 0.000 0.933 27 K CB -0.965 31.526 32.500 -0.015 0.000 0.717 27 K HN 0.108 8.336 8.250 -0.036 0.000 0.442 28 S N 0.391 116.077 115.700 -0.024 0.000 2.359 28 S HA -0.283 4.177 4.470 -0.017 0.000 0.224 28 S C 1.911 176.496 174.600 -0.025 0.000 1.035 28 S CA 3.659 61.846 58.200 -0.021 0.000 1.018 28 S CB -0.869 62.318 63.200 -0.021 0.000 0.876 28 S HN -0.156 8.041 8.310 -0.026 0.098 0.448 29 K N 1.967 122.348 120.400 -0.032 0.000 2.057 29 K HA -0.245 4.172 4.320 -0.033 -0.117 0.207 29 K C 2.731 179.309 176.600 -0.037 0.000 1.049 29 K CA 3.143 59.408 56.287 -0.037 0.000 0.931 29 K CB -0.061 32.411 32.500 -0.046 0.000 0.714 29 K HN -0.598 7.632 8.250 -0.034 0.000 0.440 30 I N -0.517 120.031 120.570 -0.037 0.000 2.264 30 I HA -0.606 3.540 4.170 -0.041 0.000 0.248 30 I C 1.500 177.602 176.117 -0.025 0.000 1.111 30 I CA 4.353 65.632 61.300 -0.034 0.000 1.382 30 I CB -0.315 37.668 38.000 -0.029 0.000 1.060 30 I HN -0.047 8.141 8.210 -0.037 0.000 0.418 31 Q N 0.774 120.562 119.800 -0.021 0.000 2.050 31 Q HA -0.429 4.099 4.340 -0.013 -0.196 0.202 31 Q C 2.148 178.138 176.000 -0.017 0.000 0.980 31 Q CA 3.310 59.103 55.803 -0.016 0.000 0.840 31 Q CB -0.081 28.649 28.738 -0.013 0.000 0.898 31 Q HN 0.058 8.217 8.270 -0.022 0.099 0.424 32 D N -1.335 119.053 120.400 -0.020 0.000 2.117 32 D HA -0.248 4.382 4.640 -0.016 0.000 0.197 32 D C 1.875 178.162 176.300 -0.021 0.000 0.987 32 D CA 2.945 56.933 54.000 -0.019 0.000 0.829 32 D CB -0.062 40.726 40.800 -0.021 0.000 0.961 32 D HN -0.484 7.873 8.370 -0.021 0.000 0.460 33 K N -0.593 119.791 120.400 -0.027 0.000 1.995 33 K HA -0.131 4.173 4.320 -0.027 0.000 0.207 33 K C 2.015 178.600 176.600 -0.024 0.000 1.041 33 K CA 2.270 58.539 56.287 -0.029 0.000 0.942 33 K CB 0.698 33.174 32.500 -0.040 0.000 0.731 33 K HN -0.361 7.872 8.250 -0.029 0.000 0.439 34 E N -3.472 116.714 120.200 -0.023 0.000 2.112 34 E HA -0.098 4.242 4.350 -0.016 0.000 0.190 34 E C 0.098 176.690 176.600 -0.012 0.000 0.979 34 E CA 0.395 56.785 56.400 -0.017 0.000 0.814 34 E CB 0.807 30.497 29.700 -0.016 0.000 0.762 34 E HN -0.249 8.095 8.360 -0.026 0.000 0.460 35 G N -0.878 107.914 108.800 -0.012 0.000 2.467 35 G HA2 -0.360 3.753 3.960 -0.010 0.000 0.242 35 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.242 35 G C -1.298 173.598 174.900 -0.006 0.000 1.127 35 G CA 0.040 45.135 45.100 -0.009 0.000 0.924 35 G HN -0.426 7.761 8.290 -0.015 0.094 0.499 36 I N -1.011 119.556 120.570 -0.006 0.000 2.569 36 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 36 I C -2.325 173.790 176.117 -0.003 0.000 1.088 36 I CA -3.677 57.622 61.300 -0.003 0.000 1.047 36 I CB 3.382 41.381 38.000 -0.001 0.000 1.237 36 I HN -0.667 7.538 8.210 -0.009 0.000 0.421 37 P HA 0.266 4.685 4.420 -0.002 0.000 0.265 37 P C -1.322 175.979 177.300 0.001 0.000 1.193 37 P CA -1.092 62.008 63.100 -0.000 0.000 0.765 37 P CB -0.481 31.220 31.700 0.002 0.000 0.823 38 P HA -0.275 4.145 4.420 0.000 0.000 0.215 38 P C 0.157 177.462 177.300 0.007 0.000 1.157 38 P CA 2.552 65.653 63.100 0.002 0.000 0.868 38 P CB 0.099 31.799 31.700 -0.001 0.000 0.788 39 D N -4.153 116.252 120.400 0.007 0.000 2.117 39 D HA -0.343 4.305 4.640 0.013 0.000 0.197 39 D C 1.765 178.073 176.300 0.013 0.000 0.987 39 D CA 2.993 56.999 54.000 0.011 0.000 0.829 39 D CB -0.615 40.190 40.800 0.009 0.000 0.961 39 D HN 0.161 8.534 8.370 0.005 0.000 0.460 40 Q N -1.577 118.230 119.800 0.010 0.000 2.020 40 Q HA -0.165 4.182 4.340 0.012 0.000 0.202 40 Q C 0.251 176.260 176.000 0.015 0.000 0.982 40 Q CA 1.584 57.394 55.803 0.012 0.000 0.838 40 Q CB 0.272 29.015 28.738 0.009 0.000 0.899 40 Q HN -0.143 8.132 8.270 0.008 0.000 0.423 41 Q N -3.167 116.641 119.800 0.014 0.000 2.352 41 Q HA -0.048 4.305 4.340 0.021 0.000 0.260 41 Q C -0.571 175.445 176.000 0.026 0.000 0.976 41 Q CA 0.104 55.918 55.803 0.019 0.000 0.881 41 Q CB 0.684 29.430 28.738 0.014 0.000 1.235 41 Q HN -0.448 7.828 8.270 0.011 0.000 0.419 42 R N 2.890 123.412 120.500 0.036 0.000 2.514 42 R HA 0.326 4.692 4.340 0.043 0.000 0.296 42 R C -2.045 174.294 176.300 0.065 0.000 1.012 42 R CA -1.043 55.085 56.100 0.047 0.000 0.897 42 R CB 3.144 33.473 30.300 0.048 0.000 1.184 42 R HN 0.057 8.260 8.270 0.038 0.090 0.440 43 L N 5.655 126.920 121.223 0.070 0.000 2.350 43 L HA 0.805 5.458 4.340 0.100 -0.252 0.275 43 L C -0.552 176.391 176.870 0.120 0.000 1.099 43 L CA -1.086 53.808 54.840 0.091 0.000 0.808 43 L CB 1.610 43.709 42.059 0.067 0.000 1.149 43 L HN 0.450 8.715 8.230 0.060 0.000 0.442 44 I N -0.754 119.904 120.570 0.146 0.000 2.647 44 I HA 0.317 4.695 4.170 0.137 -0.125 0.295 44 I C -1.872 174.341 176.117 0.160 0.000 1.078 44 I CA -1.058 60.325 61.300 0.138 0.000 1.048 44 I CB 3.460 41.532 38.000 0.120 0.000 1.239 44 I HN 0.388 8.601 8.210 0.163 0.096 0.421 45 F N 6.551 126.471 119.950 -0.051 0.000 2.672 45 F HA 0.327 4.728 4.527 -0.209 0.000 0.311 45 F C -1.802 173.969 175.800 -0.050 0.000 1.113 45 F CA -0.282 57.667 58.000 -0.086 0.000 0.996 45 F CB 3.629 42.624 39.000 -0.009 0.000 1.286 45 F HN 0.437 8.829 8.300 0.153 0.000 0.441 46 A N 5.659 127.993 122.820 -0.809 0.000 2.783 46 A HA -0.352 3.608 4.320 -0.600 0.000 0.292 46 A C 0.301 177.702 177.584 -0.304 0.000 1.495 46 A CA 0.677 52.310 52.037 -0.674 0.000 0.787 46 A CB -1.933 16.574 19.000 -0.822 0.000 1.017 46 A HN 0.951 8.634 8.150 -0.779 0.000 0.516 47 G N -4.491 104.194 108.800 -0.192 0.000 2.283 47 G HA2 -0.296 3.624 3.960 -0.066 0.000 0.280 47 G HA3 -0.296 3.603 3.960 -0.101 0.000 0.280 47 G C -1.277 173.575 174.900 -0.080 0.000 1.029 47 G CA 0.216 45.254 45.100 -0.103 0.000 0.840 47 G HN 0.393 8.554 8.290 -0.193 0.013 0.505 48 K N -1.894 118.467 120.400 -0.065 0.000 2.550 48 K HA 0.100 4.404 4.320 -0.027 0.000 0.252 48 K C -1.811 174.814 176.600 0.042 0.000 0.943 48 K CA -1.483 54.784 56.287 -0.033 0.000 0.806 48 K CB 3.179 35.627 32.500 -0.088 0.000 1.289 48 K HN -0.533 7.550 8.250 -0.067 0.126 0.435 49 Q N 2.902 122.734 119.800 0.054 0.000 2.296 49 Q HA 0.073 4.629 4.340 0.109 -0.151 0.262 49 Q C 0.091 176.179 176.000 0.146 0.000 0.981 49 Q CA -0.094 55.765 55.803 0.094 0.000 0.905 49 Q CB 0.214 28.993 28.738 0.069 0.000 1.186 49 Q HN 0.366 8.654 8.270 0.030 0.000 0.399 50 L N 6.424 127.767 121.223 0.200 0.000 2.462 50 L HA -0.136 4.511 4.340 0.511 0.000 0.272 50 L C 0.195 177.171 176.870 0.176 0.000 1.166 50 L CA 0.502 55.510 54.840 0.280 0.000 0.880 50 L CB -0.619 41.546 42.059 0.176 0.000 1.142 50 L HN 0.050 8.385 8.230 0.174 0.000 0.473 51 E N 4.951 125.284 120.200 0.221 0.000 2.331 51 E HA -0.031 4.377 4.350 0.096 0.000 0.272 51 E C -0.160 176.490 176.600 0.083 0.000 1.036 51 E CA -0.187 56.292 56.400 0.132 0.000 0.864 51 E CB 1.085 30.866 29.700 0.136 0.000 1.035 51 E HN -0.367 8.219 8.360 0.377 0.000 0.408 52 D N 3.603 124.032 120.400 0.049 0.000 2.977 52 D HA -0.072 4.573 4.640 0.008 0.000 0.241 52 D C -0.444 175.869 176.300 0.022 0.000 1.206 52 D CA 0.719 54.733 54.000 0.023 0.000 0.902 52 D CB -1.614 39.197 40.800 0.017 0.000 1.131 52 D HN 0.344 8.744 8.370 0.050 0.000 0.447 53 G N -2.043 106.777 108.800 0.033 0.000 5.362 53 G HA2 -0.021 3.950 3.960 0.017 0.000 0.208 53 G HA3 -0.021 3.960 3.960 0.035 0.000 0.208 53 G C -1.478 173.455 174.900 0.055 0.000 1.166 53 G CA 0.499 45.618 45.100 0.033 0.000 0.659 53 G HN -0.221 7.992 8.290 0.048 0.105 0.249 54 R N -1.114 119.420 120.500 0.056 0.000 2.584 54 R HA 0.447 4.849 4.340 0.104 0.000 0.276 54 R C -0.899 175.408 176.300 0.011 0.000 1.046 54 R CA -2.478 53.689 56.100 0.113 0.000 0.906 54 R CB 3.517 34.014 30.300 0.329 0.000 1.215 54 R HN -0.478 7.801 8.270 0.016 0.000 0.449 55 T N -0.624 113.956 114.554 0.042 0.000 2.930 55 T HA -0.029 4.288 4.350 -0.054 0.000 0.306 55 T C 1.440 176.109 174.700 -0.052 0.000 1.045 55 T CA -0.133 61.960 62.100 -0.011 0.000 1.134 55 T CB 0.662 69.546 68.868 0.027 0.000 0.961 55 T HN 0.495 8.785 8.240 0.084 0.000 0.545 56 L N 3.114 124.257 121.223 -0.133 0.000 2.131 56 L HA -0.396 3.701 4.340 -0.405 0.000 0.210 56 L C 1.820 178.720 176.870 0.049 0.000 1.092 56 L CA 3.014 57.762 54.840 -0.154 0.000 0.759 56 L CB -0.721 41.265 42.059 -0.122 0.000 0.903 56 L HN 0.081 8.242 8.230 -0.114 0.000 0.435 57 S N -1.330 114.404 115.700 0.057 0.000 2.365 57 S HA -0.418 4.095 4.470 0.070 0.000 0.225 57 S C 1.292 175.972 174.600 0.134 0.000 1.039 57 S CA 3.497 61.746 58.200 0.081 0.000 1.033 57 S CB -0.697 62.536 63.200 0.054 0.000 0.887 57 S HN -0.443 7.858 8.310 0.023 0.022 0.447 58 D N 0.028 120.538 120.400 0.183 0.000 2.123 58 D HA -0.233 4.471 4.640 0.107 0.000 0.196 58 D C 1.756 178.184 176.300 0.213 0.000 0.992 58 D CA 2.684 56.794 54.000 0.183 0.000 0.833 58 D CB -0.011 40.905 40.800 0.193 0.000 0.954 58 D HN -0.652 7.825 8.370 0.177 0.000 0.455 59 Y N -3.079 117.247 120.300 0.043 0.000 2.274 59 Y HA -0.203 4.374 4.550 0.045 0.000 0.290 59 Y C 0.114 176.060 175.900 0.077 0.000 1.145 59 Y CA 0.668 58.806 58.100 0.065 0.000 1.203 59 Y CB 0.308 38.831 38.460 0.104 0.000 0.984 59 Y HN -0.747 7.891 8.280 0.731 0.080 0.533 60 N N -2.863 115.978 118.700 0.235 0.000 2.756 60 N HA -0.396 4.418 4.740 0.123 0.000 0.248 60 N C -0.687 174.940 175.510 0.194 0.000 1.062 60 N CA 0.364 53.508 53.050 0.156 0.000 0.696 60 N CB -1.237 37.311 38.487 0.103 0.000 0.946 60 N HN -0.359 8.031 8.380 0.240 0.134 0.548 61 I N -0.992 119.713 120.570 0.224 0.000 2.618 61 I HA -0.217 4.216 4.170 0.438 0.000 0.284 61 I C 0.109 176.302 176.117 0.127 0.000 1.146 61 I CA 0.928 62.370 61.300 0.236 0.000 1.425 61 I CB 0.084 38.150 38.000 0.110 0.000 1.383 61 I HN -0.625 7.709 8.210 0.206 0.000 0.562 62 Q N 6.217 126.101 119.800 0.140 0.000 2.421 62 Q HA -0.063 4.325 4.340 0.080 0.000 0.255 62 Q C -0.228 175.788 176.000 0.028 0.000 1.013 62 Q CA -0.385 55.468 55.803 0.083 0.000 0.895 62 Q CB 0.952 29.753 28.738 0.105 0.000 1.271 62 Q HN 0.135 8.548 8.270 0.240 0.000 0.460 63 K N 0.944 121.362 120.400 0.029 0.000 2.451 63 K HA -0.355 3.973 4.320 0.013 0.000 0.280 63 K C 0.656 177.269 176.600 0.022 0.000 1.020 63 K CA 1.752 58.051 56.287 0.020 0.000 1.008 63 K CB 0.247 32.762 32.500 0.024 0.000 0.917 63 K HN 0.138 8.410 8.250 0.037 0.000 0.478 64 E N 1.850 122.069 120.200 0.033 0.000 2.416 64 E HA -0.414 4.151 4.350 0.133 -0.135 0.249 64 E C -1.291 175.333 176.600 0.040 0.000 1.124 64 E CA 1.046 57.494 56.400 0.081 0.000 0.732 64 E CB -1.886 27.867 29.700 0.088 0.000 1.286 64 E HN 0.328 8.702 8.360 0.024 0.000 0.394 65 S N -2.180 113.498 115.700 -0.036 0.000 2.601 65 S HA 0.141 4.560 4.470 -0.085 0.000 0.271 65 S C -0.005 174.514 174.600 -0.134 0.000 1.305 65 S CA 0.324 58.437 58.200 -0.144 0.000 1.022 65 S CB 1.426 64.411 63.200 -0.360 0.000 0.940 65 S HN -0.632 7.648 8.310 -0.049 0.000 0.525 66 T N 4.311 118.791 114.554 -0.124 0.000 2.806 66 T HA 0.514 5.176 4.350 0.063 -0.274 0.290 66 T C -0.365 174.287 174.700 -0.080 0.000 0.966 66 T CA 0.468 62.560 62.100 -0.013 0.000 1.060 66 T CB 1.088 70.002 68.868 0.077 0.000 0.927 66 T HN 0.061 8.229 8.240 -0.120 0.000 0.485 67 L N 6.425 127.651 121.223 0.005 0.000 2.313 67 L HA 0.293 4.611 4.340 -0.036 0.000 0.283 67 L C -1.079 175.921 176.870 0.216 0.000 1.013 67 L CA -1.323 53.535 54.840 0.031 0.000 0.816 67 L CB 2.110 44.154 42.059 -0.024 0.000 1.236 67 L HN 0.569 8.828 8.230 0.049 0.000 0.419 68 H N 2.802 121.915 119.070 0.071 0.000 2.767 68 H HA 0.125 4.825 4.556 0.055 -0.112 0.316 68 H C -0.864 174.496 175.328 0.053 0.000 1.059 68 H CA -0.718 55.370 56.048 0.066 0.000 1.461 68 H CB 1.173 30.985 29.762 0.083 0.000 1.475 68 H HN 0.302 8.701 8.280 0.198 0.000 0.531 69 L N 4.629 125.933 121.223 0.134 0.000 2.312 69 L HA 0.126 4.612 4.340 0.082 -0.097 0.281 69 L C -1.517 175.393 176.870 0.067 0.000 1.070 69 L CA -1.013 53.875 54.840 0.079 0.000 0.805 69 L CB 0.662 42.748 42.059 0.045 0.000 1.174 69 L HN 0.080 8.367 8.230 0.095 0.000 0.434 70 V N 6.612 126.562 119.914 0.060 0.000 2.532 70 V HA 0.137 4.281 4.120 0.040 0.000 0.294 70 V C -1.654 174.462 176.094 0.036 0.000 1.036 70 V CA -1.143 61.187 62.300 0.049 0.000 0.876 70 V CB 2.748 34.608 31.823 0.062 0.000 1.012 70 V HN 0.276 8.502 8.190 0.059 0.000 0.432 71 L N 6.548 127.786 121.223 0.026 0.000 2.281 71 L HA 0.084 4.609 4.340 0.021 -0.173 0.285 71 L C -0.074 176.808 176.870 0.020 0.000 1.074 71 L CA -0.819 54.033 54.840 0.021 0.000 0.817 71 L CB 0.579 42.647 42.059 0.015 0.000 1.168 71 L HN 0.186 8.430 8.230 0.024 0.000 0.434 72 R N 5.148 125.659 120.500 0.019 0.000 2.522 72 R HA -0.192 4.159 4.340 0.020 0.000 0.284 72 R C -0.350 175.959 176.300 0.014 0.000 1.032 72 R CA 0.342 56.453 56.100 0.018 0.000 1.049 72 R CB 0.756 31.067 30.300 0.017 0.000 0.956 72 R HN 0.010 8.292 8.270 0.019 0.000 0.422 73 L N 5.102 126.333 121.223 0.013 0.000 2.453 73 L HA 0.008 4.354 4.340 0.010 0.000 0.272 73 L C 0.180 177.055 176.870 0.009 0.000 1.182 73 L CA 0.234 55.081 54.840 0.011 0.000 0.858 73 L CB 0.608 42.673 42.059 0.010 0.000 1.120 73 L HN 0.135 8.374 8.230 0.015 0.000 0.474 74 R N 4.776 125.280 120.500 0.008 0.000 2.570 74 R HA -0.072 4.273 4.340 0.007 0.000 0.277 74 R C 0.755 177.059 176.300 0.006 0.000 1.039 74 R CA 0.244 56.348 56.100 0.007 0.000 1.065 74 R CB 0.137 30.441 30.300 0.006 0.000 0.964 74 R HN 0.014 8.288 8.270 0.007 0.000 0.428 75 G N 3.563 112.367 108.800 0.006 0.000 2.442 75 G HA2 -0.264 3.700 3.960 0.006 0.000 0.219 75 G HA3 -0.264 3.700 3.960 0.006 0.000 0.219 75 G C 0.418 175.321 174.900 0.005 0.000 1.141 75 G CA 1.351 46.455 45.100 0.006 0.000 0.763 75 G HN 0.538 8.832 8.290 0.006 0.000 0.554 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 8.283 8.290 0.005 0.009 0.925