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 1cnp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 A N -2.401 120.425 122.820 0.010 0.000 2.832 2 A HA -0.360 4.033 4.320 0.019 -0.062 0.280 2 A C -0.944 176.648 177.584 0.014 0.000 1.464 2 A CA 0.804 52.850 52.037 0.015 0.000 0.804 2 A CB -2.112 16.898 19.000 0.016 0.000 1.020 2 A HN 0.442 9.063 8.150 0.009 -0.466 0.563 3 S N -0.403 115.304 115.700 0.012 0.000 2.545 3 S HA 0.351 4.828 4.470 0.011 0.000 0.275 3 S C -0.180 174.428 174.600 0.014 0.000 1.299 3 S CA -1.804 56.403 58.200 0.011 0.000 1.048 3 S CB 0.279 63.484 63.200 0.009 0.000 0.938 3 S HN -0.138 8.674 8.310 0.011 -0.496 0.496 4 P HA -0.336 4.096 4.420 0.020 0.000 0.222 4 P C 1.302 178.614 177.300 0.020 0.000 1.147 4 P CA 3.226 66.337 63.100 0.018 0.000 0.958 4 P CB -0.422 31.287 31.700 0.015 0.000 0.788 5 L N -6.979 114.254 121.223 0.017 0.000 2.042 5 L HA -0.280 4.072 4.340 0.019 0.000 0.210 5 L C 1.820 178.702 176.870 0.020 0.000 1.076 5 L CA 2.913 57.764 54.840 0.018 0.000 0.749 5 L CB -0.869 41.199 42.059 0.014 0.000 0.893 5 L HN -0.379 7.860 8.230 0.014 0.000 0.432 6 D N -1.668 118.743 120.400 0.018 0.000 2.137 6 D HA -0.281 4.370 4.640 0.019 0.000 0.202 6 D C 2.241 178.556 176.300 0.026 0.000 0.970 6 D CA 2.526 56.537 54.000 0.018 0.000 0.837 6 D CB -0.179 40.628 40.800 0.011 0.000 0.981 6 D HN 0.016 8.288 8.370 0.016 0.107 0.475 7 Q N 1.058 120.873 119.800 0.026 0.000 2.173 7 Q HA -0.518 3.842 4.340 0.033 0.000 0.208 7 Q C 1.996 178.023 176.000 0.044 0.000 0.989 7 Q CA 3.173 58.995 55.803 0.033 0.000 0.872 7 Q CB -0.092 28.663 28.738 0.028 0.000 0.909 7 Q HN 0.269 8.432 8.270 0.021 0.119 0.420 8 A N -1.055 121.790 122.820 0.043 0.000 1.892 8 A HA -0.311 4.041 4.320 0.053 0.000 0.218 8 A C 2.240 179.865 177.584 0.069 0.000 1.188 8 A CA 3.129 55.197 52.037 0.051 0.000 0.631 8 A CB -0.841 18.184 19.000 0.042 0.000 0.822 8 A HN -0.063 8.103 8.150 0.035 0.005 0.447 9 I N -2.410 118.200 120.570 0.067 0.000 2.252 9 I HA -0.380 3.861 4.170 0.117 0.000 0.245 9 I C 1.923 178.101 176.117 0.102 0.000 1.102 9 I CA 1.804 63.159 61.300 0.093 0.000 1.385 9 I CB -0.365 37.678 38.000 0.073 0.000 1.064 9 I HN -0.290 7.851 8.210 0.051 0.099 0.414 10 G N 0.174 109.014 108.800 0.068 0.000 2.545 10 G HA2 -0.421 3.570 3.960 0.051 0.000 0.222 10 G HA3 -0.421 3.605 3.960 0.052 -0.034 0.222 10 G C 1.409 176.368 174.900 0.099 0.000 1.126 10 G CA 2.464 47.603 45.100 0.066 0.000 0.754 10 G HN 0.384 8.536 8.290 0.052 0.170 0.583 11 L N 0.748 122.035 121.223 0.106 0.000 2.017 11 L HA -0.417 3.991 4.340 0.114 0.000 0.208 11 L C 1.931 178.914 176.870 0.188 0.000 1.073 11 L CA 2.854 57.770 54.840 0.126 0.000 0.745 11 L CB -0.463 41.660 42.059 0.107 0.000 0.894 11 L HN 0.190 8.365 8.230 0.090 0.109 0.432 12 L N -1.376 119.981 121.223 0.222 0.000 2.046 12 L HA -0.337 4.211 4.340 0.346 0.000 0.208 12 L C 3.117 180.263 176.870 0.460 0.000 1.077 12 L CA 2.849 57.895 54.840 0.344 0.000 0.747 12 L CB -0.505 41.751 42.059 0.328 0.000 0.896 12 L HN -0.350 7.888 8.230 0.185 0.103 0.432 13 I N -1.320 119.450 120.570 0.334 0.000 2.208 13 I HA -0.557 3.773 4.170 0.266 0.000 0.245 13 I C 1.845 178.107 176.117 0.242 0.000 1.097 13 I CA 4.138 65.574 61.300 0.227 0.000 1.363 13 I CB -0.821 37.196 38.000 0.029 0.000 1.051 13 I HN 0.404 8.763 8.210 0.248 0.000 0.413 14 G N 0.374 109.292 108.800 0.197 0.000 2.511 14 G HA2 -0.382 3.656 3.960 0.131 0.000 0.216 14 G HA3 -0.382 3.697 3.960 0.140 -0.035 0.216 14 G C 1.153 176.170 174.900 0.194 0.000 1.218 14 G CA 2.314 47.511 45.100 0.161 0.000 0.788 14 G HN 0.214 8.409 8.290 0.181 0.203 0.560 15 I N 2.363 123.092 120.570 0.265 0.000 2.163 15 I HA -0.436 3.910 4.170 0.293 0.000 0.243 15 I C 1.566 177.888 176.117 0.341 0.000 1.085 15 I CA 3.109 64.614 61.300 0.342 0.000 1.347 15 I CB -0.366 37.877 38.000 0.405 0.000 1.044 15 I HN 0.185 8.559 8.210 0.272 0.000 0.408 16 F N 1.773 121.721 119.950 -0.002 0.000 2.024 16 F HA -0.504 3.532 4.527 -0.818 0.000 0.296 16 F C 1.327 177.045 175.800 -0.137 0.000 1.137 16 F CA 3.690 61.413 58.000 -0.462 0.000 1.200 16 F CB -0.007 38.615 39.000 -0.630 0.000 0.954 16 F HN -0.236 8.309 8.300 0.408 0.000 0.497 17 H N -3.045 115.872 119.070 -0.254 0.000 2.539 17 H HA 0.127 4.325 4.556 -0.597 0.000 0.267 17 H C 2.094 177.316 175.328 -0.177 0.000 0.982 17 H CA -0.410 55.418 56.048 -0.367 0.000 1.146 17 H CB -0.533 29.062 29.762 -0.278 0.000 1.382 17 H HN 0.056 8.347 8.280 0.019 0.000 0.577 18 K N 2.132 122.556 120.400 0.039 0.000 2.032 18 K HA -0.308 3.968 4.320 -0.073 0.000 0.209 18 K C 1.387 177.883 176.600 -0.173 0.000 1.048 18 K CA 3.565 59.815 56.287 -0.062 0.000 0.927 18 K CB 0.086 32.553 32.500 -0.054 0.000 0.712 18 K HN 0.099 8.256 8.250 0.099 0.153 0.441 19 Y N -3.209 117.053 120.300 -0.063 0.000 3.103 19 Y HA 0.043 4.623 4.550 -0.057 -0.064 0.389 19 Y C -1.296 174.508 175.900 -0.160 0.000 1.082 19 Y CA 0.318 58.369 58.100 -0.082 0.000 1.987 19 Y CB -2.085 36.350 38.460 -0.042 0.000 2.096 19 Y HN -0.623 7.833 8.280 0.293 0.000 0.423 20 S N -1.343 114.292 115.700 -0.109 0.000 2.820 20 S HA 0.192 4.513 4.470 -0.248 0.000 0.265 20 S C 1.007 175.475 174.600 -0.220 0.000 1.043 20 S CA 0.024 58.083 58.200 -0.236 0.000 1.245 20 S CB 1.894 64.864 63.200 -0.383 0.000 1.187 20 S HN -0.080 8.034 8.310 -0.120 0.124 0.673 21 G N 3.923 112.627 108.800 -0.160 0.000 2.459 21 G HA2 -0.325 3.556 3.960 -0.131 0.000 0.217 21 G HA3 -0.325 3.563 3.960 -0.119 0.000 0.217 21 G C 0.140 174.977 174.900 -0.106 0.000 1.183 21 G CA 2.308 47.330 45.100 -0.130 0.000 0.776 21 G HN -0.211 7.987 8.290 -0.153 0.000 0.552 22 K N 0.633 120.979 120.400 -0.090 0.000 2.611 22 K HA -0.067 4.228 4.320 -0.042 0.000 0.193 22 K C 0.625 177.198 176.600 -0.045 0.000 1.026 22 K CA 1.285 57.541 56.287 -0.052 0.000 1.063 22 K CB -0.690 31.793 32.500 -0.027 0.000 0.839 22 K HN 0.206 8.396 8.250 -0.101 0.000 0.505 23 E N -2.280 117.856 120.200 -0.106 0.000 2.526 23 E HA 0.179 4.528 4.350 -0.001 0.000 0.208 23 E C 0.723 177.296 176.600 -0.045 0.000 0.997 23 E CA -0.550 55.774 56.400 -0.127 0.000 0.961 23 E CB 1.002 30.423 29.700 -0.466 0.000 1.030 23 E HN -0.397 7.646 8.360 -0.148 0.228 0.483 24 G N 1.382 110.148 108.800 -0.056 0.000 3.444 24 G HA2 -0.446 3.497 3.960 -0.029 0.000 0.222 24 G HA3 -0.446 3.534 3.960 0.034 0.000 0.222 24 G C -0.578 174.290 174.900 -0.054 0.000 1.358 24 G CA 1.155 46.243 45.100 -0.020 0.000 0.880 24 G HN -0.143 8.048 8.290 -0.081 0.050 0.555 25 D N 1.131 121.498 120.400 -0.055 0.000 2.523 25 D HA 0.246 4.813 4.640 -0.122 0.000 0.236 25 D C -0.915 175.203 176.300 -0.303 0.000 1.094 25 D CA -1.989 51.959 54.000 -0.087 0.000 0.942 25 D CB 2.281 43.113 40.800 0.054 0.000 1.447 25 D HN -0.296 7.975 8.370 -0.015 0.090 0.479 26 K N 0.417 120.597 120.400 -0.368 0.000 3.245 26 K HA -0.075 3.543 4.320 -1.171 0.000 0.285 26 K C -1.158 175.113 176.600 -0.548 0.000 1.156 26 K CA -0.053 55.746 56.287 -0.814 0.000 1.162 26 K CB -2.729 29.350 32.500 -0.701 0.000 1.365 26 K HN 0.349 8.459 8.250 -0.234 0.000 0.316 27 H N -0.681 118.250 119.070 -0.231 0.000 2.850 27 H HA 0.219 4.842 4.556 0.113 0.000 0.297 27 H C -0.792 174.599 175.328 0.105 0.000 1.508 27 H CA -2.522 53.537 56.048 0.019 0.000 1.513 27 H CB 1.953 31.716 29.762 0.002 0.000 1.803 27 H HN -0.169 7.593 8.280 -0.750 0.068 0.830 28 T N -3.011 111.774 114.554 0.385 0.000 2.923 28 T HA -0.382 4.292 4.350 0.315 -0.135 0.309 28 T C 0.541 175.352 174.700 0.184 0.000 1.059 28 T CA 1.486 63.764 62.100 0.297 0.000 1.133 28 T CB 0.318 69.350 68.868 0.273 0.000 1.053 28 T HN -0.000 8.507 8.240 0.444 0.000 0.530 29 L N 5.091 126.364 121.223 0.082 0.000 2.515 29 L HA -0.085 4.244 4.340 -0.017 0.000 0.281 29 L C -0.619 176.318 176.870 0.112 0.000 1.131 29 L CA 0.377 55.242 54.840 0.042 0.000 0.905 29 L CB -1.757 40.319 42.059 0.027 0.000 1.246 29 L HN 0.416 8.631 8.230 0.131 0.094 0.463 30 S N 6.769 122.550 115.700 0.134 0.000 2.701 30 S HA 0.101 4.783 4.470 0.136 -0.131 0.317 30 S C -0.156 174.507 174.600 0.105 0.000 1.149 30 S CA 0.655 58.940 58.200 0.141 0.000 1.052 30 S CB -1.014 62.297 63.200 0.184 0.000 1.257 30 S HN 0.772 9.609 8.310 0.125 -0.452 0.532 31 K N 4.093 124.551 120.400 0.097 0.000 11.088 31 K HA -0.667 3.752 4.320 0.085 -0.047 0.518 31 K C 1.071 177.716 176.600 0.076 0.000 0.411 31 K CA 4.361 60.697 56.287 0.082 0.000 1.873 31 K CB -2.110 30.430 32.500 0.068 0.000 0.794 31 K HN 0.728 8.949 8.250 0.106 0.093 1.246 32 K N -0.564 119.880 120.400 0.074 0.000 2.074 32 K HA -0.458 3.900 4.320 0.064 0.000 0.209 32 K C 1.632 178.288 176.600 0.093 0.000 1.048 32 K CA 3.329 59.660 56.287 0.073 0.000 0.926 32 K CB -0.513 32.028 32.500 0.068 0.000 0.713 32 K HN -0.116 8.138 8.250 0.074 0.039 0.444 33 E N -0.679 119.586 120.200 0.108 0.000 2.049 33 E HA -0.313 4.196 4.350 0.265 0.000 0.198 33 E C 2.216 178.838 176.600 0.037 0.000 1.007 33 E CA 2.548 59.038 56.400 0.150 0.000 0.809 33 E CB -0.747 29.034 29.700 0.134 0.000 0.749 33 E HN -0.435 7.977 8.360 0.097 0.006 0.450 34 L N -0.321 120.927 121.223 0.041 0.000 2.027 34 L HA -0.221 4.102 4.340 -0.029 0.000 0.206 34 L C 1.863 178.741 176.870 0.014 0.000 1.074 34 L CA 2.879 57.739 54.840 0.034 0.000 0.745 34 L CB -0.584 41.557 42.059 0.138 0.000 0.898 34 L HN -0.127 8.034 8.230 0.073 0.113 0.433 35 K N -2.705 117.718 120.400 0.037 0.000 2.211 35 K HA -0.272 4.058 4.320 0.016 0.000 0.203 35 K C 3.041 179.659 176.600 0.031 0.000 1.050 35 K CA 2.066 58.370 56.287 0.028 0.000 0.945 35 K CB -1.096 31.424 32.500 0.033 0.000 0.732 35 K HN 0.157 8.439 8.250 0.054 0.000 0.451 36 E N 0.208 120.441 120.200 0.055 0.000 2.107 36 E HA -0.199 4.209 4.350 0.097 0.000 0.191 36 E C 2.259 178.910 176.600 0.084 0.000 0.982 36 E CA 2.517 58.984 56.400 0.112 0.000 0.809 36 E CB 0.357 30.184 29.700 0.211 0.000 0.756 36 E HN -0.094 8.213 8.360 0.064 0.092 0.459 37 L N 1.795 122.924 121.223 -0.158 0.000 1.988 37 L HA -0.241 3.815 4.340 -0.474 0.000 0.207 37 L C 2.499 179.301 176.870 -0.112 0.000 1.071 37 L CA 3.110 57.687 54.840 -0.439 0.000 0.744 37 L CB 0.218 41.780 42.059 -0.828 0.000 0.893 37 L HN 0.303 8.239 8.230 -0.170 0.192 0.433 38 I N -1.858 118.679 120.570 -0.055 0.000 2.248 38 I HA -0.577 3.589 4.170 -0.006 0.000 0.248 38 I C 0.495 176.605 176.117 -0.012 0.000 1.107 38 I CA 3.156 64.444 61.300 -0.021 0.000 1.373 38 I CB 0.056 38.033 38.000 -0.037 0.000 1.055 38 I HN 0.307 8.482 8.210 -0.058 0.000 0.418 39 Q N -4.449 115.352 119.800 0.002 0.000 2.369 39 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 39 Q C 0.658 176.674 176.000 0.027 0.000 0.963 39 Q CA 1.867 57.678 55.803 0.012 0.000 0.894 39 Q CB -0.065 28.685 28.738 0.020 0.000 0.965 39 Q HN -0.343 7.911 8.270 0.004 0.019 0.475 40 K N -0.540 119.890 120.400 0.050 0.000 2.890 40 K HA 0.047 4.401 4.320 0.056 0.000 0.187 40 K C 2.019 178.651 176.600 0.054 0.000 1.103 40 K CA 1.347 57.678 56.287 0.074 0.000 1.284 40 K CB 0.865 33.454 32.500 0.148 0.000 1.754 40 K HN -0.051 8.049 8.250 0.045 0.177 0.471 41 E N -0.490 119.760 120.200 0.083 0.000 2.190 41 E HA -0.140 4.216 4.350 0.031 0.012 0.191 41 E C 1.822 178.438 176.600 0.026 0.000 0.978 41 E CA 1.700 58.136 56.400 0.061 0.000 0.839 41 E CB -0.941 28.826 29.700 0.113 0.000 0.787 41 E HN -0.055 8.386 8.360 0.134 0.000 0.473 42 L N 0.200 121.448 121.223 0.042 0.000 2.064 42 L HA -0.470 3.917 4.340 0.078 0.000 0.234 42 L C 1.414 178.314 176.870 0.050 0.000 1.103 42 L CA 3.121 57.995 54.840 0.056 0.000 0.824 42 L CB -0.328 41.764 42.059 0.054 0.000 0.919 42 L HN -0.571 7.688 8.230 0.050 0.000 0.447 43 T N -3.085 111.448 114.554 -0.034 0.000 3.595 43 T HA -0.140 4.272 4.350 0.103 0.000 0.185 43 T C 1.729 176.070 174.700 -0.598 0.000 0.714 43 T CA 1.571 63.590 62.100 -0.136 0.000 2.571 43 T CB 0.030 68.859 68.868 -0.065 0.000 2.075 43 T HN -0.124 8.094 8.240 -0.035 0.000 0.333 44 I N 1.710 122.005 120.570 -0.459 0.000 3.078 44 I HA -0.091 3.588 4.170 -0.818 0.000 0.296 44 I C -0.793 175.155 176.117 -0.281 0.000 1.195 44 I CA -0.613 60.396 61.300 -0.485 0.000 1.542 44 I CB -2.814 35.017 38.000 -0.281 0.000 1.414 44 I HN 0.346 8.399 8.210 -0.261 0.000 0.598 45 G N 1.703 110.351 108.800 -0.253 0.000 2.692 45 G HA2 -0.378 3.629 3.960 -0.072 0.000 0.248 45 G HA3 -0.378 3.527 3.960 -0.091 0.000 0.248 45 G C -0.711 174.150 174.900 -0.066 0.000 1.340 45 G CA -0.338 44.696 45.100 -0.110 0.000 0.896 45 G HN -0.164 7.805 8.290 -0.350 0.111 0.570 46 S N 1.242 116.928 115.700 -0.024 0.000 4.053 46 S HA -0.185 4.466 4.470 0.001 -0.180 0.184 46 S C -0.303 174.286 174.600 -0.018 0.000 1.324 46 S CA 0.486 58.683 58.200 -0.006 0.000 0.956 46 S CB -0.565 62.644 63.200 0.015 0.000 1.503 46 S HN 0.235 8.537 8.310 -0.012 0.000 0.440 47 K N 0.033 120.412 120.400 -0.035 0.000 2.929 47 K HA 0.065 4.370 4.320 -0.025 0.000 0.188 47 K C -0.155 176.419 176.600 -0.044 0.000 1.654 47 K CA -0.019 56.246 56.287 -0.037 0.000 1.349 47 K CB 1.647 34.119 32.500 -0.047 0.000 1.879 47 K HN 0.263 8.415 8.250 -0.045 0.071 0.626 48 L N -3.949 117.235 121.223 -0.066 0.000 3.730 48 L HA -0.603 3.682 4.340 -0.092 0.000 0.053 48 L C 1.231 178.065 176.870 -0.060 0.000 4.266 48 L CA 3.065 57.865 54.840 -0.066 0.000 0.726 48 L CB -1.666 40.369 42.059 -0.040 0.000 3.467 48 L HN 0.238 8.418 8.230 -0.084 0.000 0.870 49 Q N -7.000 112.776 119.800 -0.040 0.000 2.451 49 Q HA -0.386 3.940 4.340 -0.024 0.000 0.176 49 Q C -0.650 175.334 176.000 -0.026 0.000 2.730 49 Q CA 1.809 57.593 55.803 -0.031 0.000 0.574 49 Q CB -2.084 26.635 28.738 -0.032 0.000 0.548 49 Q HN 0.138 8.358 8.270 -0.034 0.030 0.607 50 D N 0.314 120.697 120.400 -0.029 0.000 2.506 50 D HA -0.156 4.475 4.640 -0.015 0.000 0.234 50 D C -0.307 175.980 176.300 -0.021 0.000 1.143 50 D CA 0.816 54.804 54.000 -0.021 0.000 0.871 50 D CB 0.819 41.609 40.800 -0.017 0.000 1.190 50 D HN -0.170 8.054 8.370 -0.041 0.122 0.459 51 A N 2.073 124.881 122.820 -0.019 0.000 2.313 51 A HA 0.033 4.343 4.320 -0.018 0.000 0.261 51 A C 1.039 178.608 177.584 -0.024 0.000 1.090 51 A CA 0.138 52.163 52.037 -0.019 0.000 0.807 51 A CB 1.627 20.617 19.000 -0.016 0.000 1.055 51 A HN 0.028 8.168 8.150 -0.016 0.000 0.492 52 E N 1.036 121.222 120.200 -0.022 0.000 2.114 52 E HA -0.471 3.862 4.350 -0.028 0.000 0.199 52 E C 1.985 178.567 176.600 -0.030 0.000 1.008 52 E CA 3.897 60.282 56.400 -0.025 0.000 0.810 52 E CB -0.536 29.153 29.700 -0.019 0.000 0.739 52 E HN 0.518 8.867 8.360 -0.018 0.000 0.456 53 I N -7.867 112.687 120.570 -0.026 0.000 2.454 53 I HA -0.285 3.867 4.170 -0.029 0.000 0.254 53 I C 0.794 176.889 176.117 -0.035 0.000 1.156 53 I CA 2.850 64.133 61.300 -0.028 0.000 1.433 53 I CB -0.787 37.200 38.000 -0.021 0.000 1.082 53 I HN -0.196 8.002 8.210 -0.022 -0.001 0.432 54 V N 0.798 120.691 119.914 -0.036 0.000 2.323 54 V HA -0.389 3.706 4.120 -0.042 0.000 0.244 54 V C 2.118 178.171 176.094 -0.068 0.000 1.041 54 V CA 3.864 66.138 62.300 -0.043 0.000 1.025 54 V CB -0.201 31.605 31.823 -0.029 0.000 0.656 54 V HN -0.249 7.745 8.190 -0.031 0.177 0.451 55 K N 0.611 120.971 120.400 -0.067 0.000 2.103 55 K HA -0.403 3.844 4.320 -0.122 0.000 0.207 55 K C 2.267 178.803 176.600 -0.107 0.000 1.048 55 K CA 3.494 59.725 56.287 -0.093 0.000 0.930 55 K CB -0.287 32.173 32.500 -0.068 0.000 0.716 55 K HN -0.218 8.002 8.250 -0.051 0.000 0.444 56 L N -0.481 120.696 121.223 -0.076 0.000 2.187 56 L HA -0.324 3.977 4.340 -0.066 0.000 0.213 56 L C 1.352 178.172 176.870 -0.083 0.000 1.100 56 L CA 3.059 57.858 54.840 -0.068 0.000 0.765 56 L CB -0.255 41.777 42.059 -0.045 0.000 0.904 56 L HN 0.435 8.515 8.230 -0.060 0.113 0.437 57 M N -1.087 118.456 119.600 -0.095 0.000 2.073 57 M HA -0.322 4.109 4.480 -0.082 0.000 0.259 57 M C 2.515 178.706 176.300 -0.182 0.000 1.079 57 M CA 2.147 57.383 55.300 -0.106 0.000 1.131 57 M CB -1.488 31.061 32.600 -0.085 0.000 1.316 57 M HN 0.169 8.231 8.290 -0.091 0.173 0.415 58 D N 0.088 120.327 120.400 -0.268 0.000 2.378 58 D HA -0.230 4.054 4.640 -0.594 0.000 0.222 58 D C 2.072 177.952 176.300 -0.701 0.000 0.980 58 D CA 3.342 57.008 54.000 -0.557 0.000 0.907 58 D CB -0.652 39.821 40.800 -0.545 0.000 0.899 58 D HN -0.412 7.834 8.370 -0.207 0.000 0.527 59 D N 0.513 120.707 120.400 -0.344 0.000 2.403 59 D HA -0.259 4.390 4.640 -0.194 -0.125 0.227 59 D C 1.718 177.939 176.300 -0.132 0.000 0.995 59 D CA 1.336 55.214 54.000 -0.202 0.000 0.928 59 D CB 0.081 40.819 40.800 -0.105 0.000 0.887 59 D HN 0.031 8.215 8.370 -0.249 0.036 0.529 60 L N 0.195 121.315 121.223 -0.172 0.000 2.232 60 L HA -0.450 3.881 4.340 -0.016 0.000 0.219 60 L C 0.347 177.293 176.870 0.127 0.000 1.086 60 L CA 3.028 57.847 54.840 -0.034 0.000 0.789 60 L CB -0.259 41.771 42.059 -0.049 0.000 0.890 60 L HN 0.186 8.075 8.230 -0.250 0.191 0.441 61 D N -1.478 119.083 120.400 0.269 0.000 2.254 61 D HA -0.450 4.522 4.640 0.345 -0.125 0.201 61 D C 2.098 178.490 176.300 0.154 0.000 0.998 61 D CA 2.688 56.875 54.000 0.311 0.000 0.885 61 D CB -0.708 40.322 40.800 0.382 0.000 0.915 61 D HN -0.442 7.968 8.370 0.158 0.055 0.460 62 R N 0.431 120.989 120.500 0.096 0.000 2.178 62 R HA -0.545 3.829 4.340 0.056 0.000 0.257 62 R C 1.615 177.950 176.300 0.059 0.000 1.163 62 R CA 3.297 59.433 56.100 0.059 0.000 0.981 62 R CB -0.073 30.245 30.300 0.030 0.000 0.878 62 R HN 0.269 8.423 8.270 0.081 0.164 0.454 63 N N -2.355 116.386 118.700 0.069 0.000 2.133 63 N HA -0.292 4.475 4.740 0.045 0.000 0.193 63 N C 0.788 176.331 175.510 0.055 0.000 1.012 63 N CA 2.493 55.579 53.050 0.060 0.000 0.871 63 N CB 0.126 38.656 38.487 0.071 0.000 1.011 63 N HN 0.027 8.301 8.380 0.085 0.157 0.435 64 K N 0.277 120.717 120.400 0.066 0.000 2.950 64 K HA 0.164 4.512 4.320 0.047 0.000 0.199 64 K C -1.637 175.001 176.600 0.064 0.000 1.144 64 K CA -1.157 55.164 56.287 0.058 0.000 0.983 64 K CB 0.160 32.694 32.500 0.056 0.000 1.187 64 K HN -0.432 7.840 8.250 0.082 0.027 0.595 65 D N 5.780 126.214 120.400 0.056 0.000 2.916 65 D HA -0.439 4.232 4.640 0.051 0.000 0.209 65 D C -0.273 176.068 176.300 0.069 0.000 1.255 65 D CA 1.582 55.614 54.000 0.054 0.000 0.627 65 D CB -0.837 39.988 40.800 0.042 0.000 0.959 65 D HN 0.528 8.927 8.370 0.049 0.000 0.393 66 Q N -10.126 109.727 119.800 0.088 0.000 2.406 66 Q HA -0.596 4.035 4.340 0.135 -0.211 0.236 66 Q C -0.526 175.542 176.000 0.113 0.000 0.799 66 Q CA 1.527 57.394 55.803 0.107 0.000 1.286 66 Q CB -1.947 26.843 28.738 0.087 0.000 1.615 66 Q HN -0.064 8.153 8.270 0.092 0.108 0.621 67 E N 0.311 120.574 120.200 0.105 0.000 1.861 67 E HA 0.128 4.698 4.350 0.130 -0.142 0.263 67 E C -0.940 175.741 176.600 0.134 0.000 1.137 67 E CA -0.982 55.489 56.400 0.118 0.000 0.944 67 E CB -0.379 29.380 29.700 0.097 0.000 1.092 67 E HN -0.731 7.609 8.360 0.093 0.076 0.420 68 V N 6.138 126.140 119.914 0.147 0.000 2.439 68 V HA -0.120 4.210 4.120 0.113 -0.142 0.271 68 V C -0.156 176.060 176.094 0.204 0.000 1.040 68 V CA -0.221 62.163 62.300 0.139 0.000 1.002 68 V CB -1.048 30.848 31.823 0.121 0.000 1.000 68 V HN 0.583 8.776 8.190 0.144 0.083 0.477 69 N N 8.715 127.513 118.700 0.164 0.000 2.381 69 N HA -0.015 4.929 4.740 0.340 0.000 0.254 69 N C 0.550 176.101 175.510 0.068 0.000 1.264 69 N CA 0.529 53.696 53.050 0.195 0.000 0.942 69 N CB 1.808 40.362 38.487 0.111 0.000 1.190 69 N HN 0.574 9.473 8.380 0.104 -0.456 0.495 70 F N 2.470 122.172 119.950 -0.413 0.000 2.095 70 F HA -0.377 3.376 4.527 -1.289 0.000 0.298 70 F C 1.216 176.826 175.800 -0.316 0.000 1.104 70 F CA 4.923 62.407 58.000 -0.860 0.000 1.232 70 F CB 0.122 38.463 39.000 -1.098 0.000 0.987 70 F HN 0.403 8.692 8.300 -0.018 0.000 0.475 71 Q N -1.553 118.188 119.800 -0.099 0.000 2.045 71 Q HA -0.382 3.860 4.340 -0.163 0.000 0.206 71 Q C 2.374 178.257 176.000 -0.196 0.000 0.991 71 Q CA 4.145 59.871 55.803 -0.128 0.000 0.851 71 Q CB -0.887 27.832 28.738 -0.030 0.000 0.911 71 Q HN 0.342 8.620 8.270 0.015 0.000 0.418 72 E N -0.491 119.618 120.200 -0.152 0.000 2.038 72 E HA -0.379 3.901 4.350 -0.116 0.000 0.195 72 E C 2.266 178.520 176.600 -0.576 0.000 1.000 72 E CA 2.971 59.253 56.400 -0.197 0.000 0.803 72 E CB -0.599 29.059 29.700 -0.070 0.000 0.750 72 E HN -0.172 8.137 8.360 -0.085 0.000 0.448 73 Y N 0.526 120.358 120.300 -0.780 0.000 2.069 73 Y HA -0.510 3.001 4.550 -1.731 0.000 0.278 73 Y C 1.764 177.173 175.900 -0.818 0.000 1.175 73 Y CA 3.486 60.982 58.100 -1.006 0.000 1.134 73 Y CB 0.043 38.217 38.460 -0.476 0.000 0.965 73 Y HN 0.119 8.261 8.280 -0.230 0.000 0.498 74 I N -2.703 117.516 120.570 -0.583 0.000 2.361 74 I HA -0.482 3.268 4.170 -0.699 0.000 0.251 74 I C 2.336 178.234 176.117 -0.365 0.000 1.133 74 I CA 2.517 63.469 61.300 -0.581 0.000 1.413 74 I CB -1.743 35.891 38.000 -0.609 0.000 1.073 74 I HN 0.632 8.451 8.210 -0.466 0.111 0.424 75 T N 3.658 118.044 114.554 -0.279 0.000 2.622 75 T HA -0.385 3.909 4.350 -0.093 0.000 0.266 75 T C 2.215 176.941 174.700 0.043 0.000 1.047 75 T CA 5.015 67.061 62.100 -0.089 0.000 1.159 75 T CB -0.411 68.454 68.868 -0.006 0.000 0.863 75 T HN 0.241 8.144 8.240 -0.343 0.132 0.422 76 F N 0.467 120.333 119.950 -0.139 0.000 2.146 76 F HA -0.043 4.423 4.527 -0.102 0.000 0.298 76 F C 2.244 177.937 175.800 -0.179 0.000 1.096 76 F CA 2.310 60.233 58.000 -0.128 0.000 1.275 76 F CB -1.819 37.128 39.000 -0.088 0.000 1.008 76 F HN -0.728 7.622 8.300 0.083 0.000 0.480 77 L N 0.322 121.559 121.223 0.022 0.000 2.013 77 L HA -0.535 3.766 4.340 -0.065 0.000 0.212 77 L C 2.595 179.340 176.870 -0.209 0.000 1.073 77 L CA 3.078 57.820 54.840 -0.164 0.000 0.753 77 L CB -0.601 41.204 42.059 -0.423 0.000 0.890 77 L HN 0.059 8.225 8.230 -0.107 0.000 0.432 78 G N -2.230 106.453 108.800 -0.195 0.000 2.545 78 G HA2 -0.485 3.355 3.960 -0.201 0.000 0.217 78 G HA3 -0.485 3.422 3.960 -0.147 -0.035 0.217 78 G C 0.571 175.373 174.900 -0.163 0.000 1.218 78 G CA 2.127 47.120 45.100 -0.178 0.000 0.787 78 G HN 0.353 8.404 8.290 -0.203 0.117 0.571 79 A N 2.800 125.562 122.820 -0.098 0.000 1.884 79 A HA -0.423 3.850 4.320 -0.079 0.000 0.219 79 A C 2.304 179.815 177.584 -0.122 0.000 1.197 79 A CA 2.812 54.801 52.037 -0.081 0.000 0.637 79 A CB -0.456 18.526 19.000 -0.031 0.000 0.827 79 A HN -0.132 7.982 8.150 -0.059 0.000 0.450 80 L N -2.309 118.836 121.223 -0.130 0.000 2.017 80 L HA -0.463 3.852 4.340 -0.042 0.000 0.208 80 L C 2.240 178.787 176.870 -0.538 0.000 1.073 80 L CA 3.116 57.869 54.840 -0.144 0.000 0.745 80 L CB -0.326 41.762 42.059 0.048 0.000 0.894 80 L HN 0.205 8.385 8.230 -0.084 0.000 0.432 81 A N -0.578 121.739 122.820 -0.838 0.000 1.908 81 A HA -0.422 2.612 4.320 -2.144 0.000 0.218 81 A C 2.042 179.326 177.584 -0.500 0.000 1.181 81 A CA 3.088 54.484 52.037 -1.068 0.000 0.627 81 A CB -0.758 17.857 19.000 -0.642 0.000 0.818 81 A HN 0.495 8.201 8.150 -0.556 0.111 0.445 82 M N -2.496 116.926 119.600 -0.297 0.000 2.260 82 M HA -0.400 3.994 4.480 -0.143 0.000 0.261 82 M C 0.816 177.045 176.300 -0.118 0.000 1.066 82 M CA 3.514 58.716 55.300 -0.164 0.000 1.082 82 M CB 0.020 32.550 32.600 -0.118 0.000 1.388 82 M HN 0.133 8.251 8.290 -0.288 0.000 0.419 83 I N -1.470 119.027 120.570 -0.122 0.000 2.594 83 I HA -0.234 3.925 4.170 -0.019 0.000 0.237 83 I C 2.320 178.459 176.117 0.038 0.000 1.071 83 I CA 1.325 62.608 61.300 -0.029 0.000 1.427 83 I CB -1.123 36.882 38.000 0.009 0.000 1.218 83 I HN -0.062 7.855 8.210 -0.196 0.176 0.444 84 Y N -0.625 119.663 120.300 -0.020 0.000 2.274 84 Y HA -0.364 4.177 4.550 -0.015 0.000 0.290 84 Y C 1.137 177.028 175.900 -0.014 0.000 1.145 84 Y CA 1.795 59.885 58.100 -0.017 0.000 1.203 84 Y CB -1.141 37.308 38.460 -0.018 0.000 0.984 84 Y HN 0.176 8.377 8.280 0.037 0.101 0.533 85 N N -1.167 117.606 118.700 0.122 0.000 2.322 85 N HA -0.050 4.791 4.740 0.169 0.000 0.216 85 N C -0.741 174.781 175.510 0.021 0.000 1.144 85 N CA -0.303 52.797 53.050 0.083 0.000 0.830 85 N CB 0.247 38.721 38.487 -0.022 0.000 1.034 85 N HN -0.393 7.750 8.380 -0.161 0.141 0.484 86 E N 0.363 120.576 120.200 0.022 0.000 2.757 86 E HA -0.238 4.101 4.350 -0.018 0.000 0.238 86 E C -0.767 175.836 176.600 0.005 0.000 1.057 86 E CA 1.221 57.622 56.400 0.003 0.000 0.952 86 E CB -0.481 29.225 29.700 0.009 0.000 0.934 86 E HN -0.638 7.659 8.360 0.047 0.091 0.518 87 A N 5.334 128.150 122.820 -0.006 0.000 2.816 87 A HA 0.116 4.434 4.320 -0.002 0.000 0.208 87 A C -1.653 175.923 177.584 -0.013 0.000 0.896 87 A CA 0.189 52.222 52.037 -0.005 0.000 1.183 87 A CB 0.029 19.029 19.000 0.000 0.000 1.249 87 A HN 0.441 8.581 8.150 -0.017 0.000 0.484 88 L N -2.862 118.350 121.223 -0.019 0.000 2.691 88 L HA 0.181 4.507 4.340 -0.024 0.000 0.185 88 L C 0.786 177.644 176.870 -0.021 0.000 1.081 88 L CA 1.461 56.286 54.840 -0.025 0.000 0.865 88 L CB 1.805 43.840 42.059 -0.040 0.000 1.370 88 L HN 0.420 9.216 8.230 -0.017 -0.576 0.488 89 K N -1.246 119.142 120.400 -0.019 0.000 2.284 89 K HA -0.025 4.285 4.320 -0.017 0.000 0.198 89 K C 0.914 177.507 176.600 -0.011 0.000 1.048 89 K CA 0.305 56.583 56.287 -0.016 0.000 0.987 89 K CB 0.688 33.178 32.500 -0.017 0.000 0.800 89 K HN -0.085 8.724 8.250 -0.020 -0.572 0.486 90 G N 0.000 108.795 108.800 -0.008 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 90 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 90 G HN 0.000 8.750 8.290 -0.009 -0.466 0.925