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 2jtt_1_A 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 3.910 126.733 122.820 0.005 0.000 2.276 2 A HA 0.113 4.436 4.320 0.005 0.000 0.212 2 A C 0.822 178.410 177.584 0.008 0.000 1.230 2 A CA 0.148 52.188 52.037 0.006 0.000 0.844 2 A CB -0.114 18.891 19.000 0.007 0.000 0.860 2 A HN 0.542 8.695 8.150 0.005 0.000 0.486 3 S N 0.585 116.289 115.700 0.008 0.000 2.381 3 S HA -0.292 4.185 4.470 0.011 0.000 0.230 3 S C -0.540 174.066 174.600 0.011 0.000 1.052 3 S CA 4.285 62.490 58.200 0.009 0.000 1.068 3 S CB -2.093 61.112 63.200 0.008 0.000 0.918 3 S HN 0.500 8.715 8.310 0.006 0.099 0.448 4 P HA -0.063 4.362 4.420 0.008 0.000 0.216 4 P C 1.562 178.867 177.300 0.009 0.000 1.153 4 P CA 2.386 65.490 63.100 0.007 0.000 0.848 4 P CB -0.084 31.618 31.700 0.003 0.000 0.787 5 L N -2.511 118.717 121.223 0.009 0.000 2.131 5 L HA -0.172 4.174 4.340 0.009 0.000 0.206 5 L C 1.349 178.232 176.870 0.021 0.000 1.087 5 L CA 2.498 57.345 54.840 0.011 0.000 0.767 5 L CB -0.287 41.776 42.059 0.007 0.000 0.917 5 L HN -0.690 7.544 8.230 0.007 0.000 0.441 6 D N -0.424 119.988 120.400 0.021 0.000 2.144 6 D HA -0.323 4.336 4.640 0.033 0.000 0.199 6 D C 2.626 178.946 176.300 0.034 0.000 0.984 6 D CA 3.667 57.683 54.000 0.027 0.000 0.834 6 D CB -0.298 40.514 40.800 0.020 0.000 0.955 6 D HN 0.074 8.454 8.370 0.016 0.000 0.465 7 Q N -1.545 118.272 119.800 0.029 0.000 2.230 7 Q HA -0.214 4.148 4.340 0.038 0.000 0.202 7 Q C 1.854 177.881 176.000 0.044 0.000 0.963 7 Q CA 2.871 58.695 55.803 0.035 0.000 0.866 7 Q CB -0.133 28.622 28.738 0.027 0.000 0.931 7 Q HN 0.169 8.453 8.270 0.023 0.000 0.452 8 A N 0.459 123.302 122.820 0.039 0.000 1.872 8 A HA -0.174 4.174 4.320 0.046 0.000 0.214 8 A C 1.951 179.574 177.584 0.066 0.000 1.187 8 A CA 2.595 54.658 52.037 0.043 0.000 0.614 8 A CB -0.915 18.099 19.000 0.023 0.000 0.826 8 A HN -0.688 7.377 8.150 0.030 0.103 0.442 9 I N -5.875 114.735 120.570 0.068 0.000 2.493 9 I HA -0.326 3.913 4.170 0.114 0.000 0.254 9 I C 1.695 177.897 176.117 0.141 0.000 1.160 9 I CA 2.947 64.310 61.300 0.106 0.000 1.445 9 I CB -0.608 37.448 38.000 0.094 0.000 1.086 9 I HN 0.247 8.488 8.210 0.052 0.000 0.433 10 G N 0.240 109.100 108.800 0.101 0.000 2.422 10 G HA2 -0.277 3.737 3.960 0.090 0.000 0.218 10 G HA3 -0.277 3.723 3.960 0.067 0.000 0.218 10 G C 1.073 176.042 174.900 0.115 0.000 1.140 10 G CA 2.049 47.205 45.100 0.093 0.000 0.775 10 G HN 0.018 8.268 8.290 0.077 0.086 0.545 11 L N 2.505 123.799 121.223 0.118 0.000 1.994 11 L HA -0.199 4.214 4.340 0.123 0.000 0.208 11 L C 1.868 178.860 176.870 0.203 0.000 1.071 11 L CA 2.685 57.605 54.840 0.134 0.000 0.745 11 L CB -0.666 41.457 42.059 0.106 0.000 0.892 11 L HN -0.373 7.806 8.230 0.099 0.110 0.431 12 L N -1.855 119.511 121.223 0.238 0.000 2.079 12 L HA -0.332 4.248 4.340 0.399 0.000 0.210 12 L C 2.753 179.918 176.870 0.492 0.000 1.081 12 L CA 3.958 59.022 54.840 0.372 0.000 0.752 12 L CB -0.593 41.657 42.059 0.319 0.000 0.896 12 L HN -0.698 7.645 8.230 0.188 0.000 0.433 13 I N -1.287 119.506 120.570 0.372 0.000 2.179 13 I HA -0.544 3.753 4.170 0.211 0.000 0.242 13 I C 1.880 178.140 176.117 0.238 0.000 1.088 13 I CA 4.540 65.975 61.300 0.225 0.000 1.357 13 I CB -0.474 37.543 38.000 0.028 0.000 1.051 13 I HN -0.088 8.302 8.210 0.299 0.000 0.409 14 G N -1.230 107.687 108.800 0.195 0.000 2.443 14 G HA2 -0.241 3.806 3.960 0.146 0.000 0.219 14 G HA3 -0.241 3.796 3.960 0.130 0.000 0.219 14 G C 1.004 176.028 174.900 0.207 0.000 1.131 14 G CA 1.766 46.965 45.100 0.166 0.000 0.775 14 G HN -0.064 8.331 8.290 0.175 0.000 0.547 15 I N 1.698 122.435 120.570 0.278 0.000 2.162 15 I HA -0.377 3.973 4.170 0.300 0.000 0.238 15 I C 1.834 178.200 176.117 0.415 0.000 1.076 15 I CA 3.428 64.933 61.300 0.341 0.000 1.353 15 I CB 0.269 38.484 38.000 0.358 0.000 1.063 15 I HN -0.110 8.256 8.210 0.289 0.017 0.408 16 F N 0.798 120.885 119.950 0.228 0.000 2.095 16 F HA -0.487 4.030 4.527 -0.017 0.000 0.298 16 F C 1.816 177.694 175.800 0.130 0.000 1.104 16 F CA 3.736 61.789 58.000 0.089 0.000 1.232 16 F CB 0.392 39.413 39.000 0.035 0.000 0.987 16 F HN -0.304 8.333 8.300 0.563 0.000 0.475 17 H N -1.070 118.156 119.070 0.260 0.000 2.546 17 H HA -0.049 4.559 4.556 0.088 0.000 0.277 17 H C 2.195 177.501 175.328 -0.035 0.000 1.004 17 H CA 3.045 59.156 56.048 0.105 0.000 1.231 17 H CB 0.086 29.907 29.762 0.098 0.000 1.382 17 H HN 0.063 8.646 8.280 0.506 0.000 0.580 18 K N -0.696 119.645 120.400 -0.097 0.000 2.063 18 K HA -0.394 3.786 4.320 -0.232 0.000 0.208 18 K C 1.939 178.248 176.600 -0.486 0.000 1.048 18 K CA 3.333 59.423 56.287 -0.327 0.000 0.928 18 K CB -0.146 32.050 32.500 -0.508 0.000 0.713 18 K HN -0.636 7.598 8.250 0.042 0.041 0.442 19 Y N -4.671 115.471 120.300 -0.263 0.000 2.365 19 Y HA -0.117 4.314 4.550 -0.199 0.000 0.293 19 Y C 2.560 178.258 175.900 -0.337 0.000 1.119 19 Y CA 2.270 60.200 58.100 -0.283 0.000 1.203 19 Y CB 0.445 38.716 38.460 -0.315 0.000 1.026 19 Y HN -0.757 7.447 8.280 -0.127 0.000 0.549 20 S N -0.546 114.945 115.700 -0.349 0.000 2.387 20 S HA -0.205 4.121 4.470 -0.240 0.000 0.226 20 S C 2.107 176.520 174.600 -0.312 0.000 1.026 20 S CA 2.768 60.759 58.200 -0.349 0.000 0.972 20 S CB 0.081 63.029 63.200 -0.421 0.000 0.814 20 S HN -0.640 7.401 8.310 -0.449 0.000 0.477 21 G N 0.512 109.072 108.800 -0.400 0.000 2.527 21 G HA2 -0.227 3.789 3.960 -0.188 0.000 0.219 21 G HA3 -0.227 3.654 3.960 -0.227 -0.057 0.219 21 G C 0.240 175.045 174.900 -0.158 0.000 1.117 21 G CA 0.827 45.780 45.100 -0.244 0.000 0.759 21 G HN -0.142 7.816 8.290 -0.552 0.000 0.556 22 K N -0.898 119.402 120.400 -0.167 0.000 2.283 22 K HA -0.156 4.097 4.320 -0.110 0.000 0.202 22 K C 0.695 177.246 176.600 -0.081 0.000 1.048 22 K CA 1.736 57.952 56.287 -0.118 0.000 0.948 22 K CB 0.102 32.533 32.500 -0.114 0.000 0.742 22 K HN -0.656 7.298 8.250 -0.204 0.173 0.458 23 E N -5.763 114.388 120.200 -0.081 0.000 2.500 23 E HA 0.140 4.464 4.350 -0.043 0.000 0.217 23 E C 0.387 176.962 176.600 -0.041 0.000 0.848 23 E CA -0.174 56.194 56.400 -0.053 0.000 1.217 23 E CB 2.557 32.230 29.700 -0.045 0.000 1.217 23 E HN -0.117 8.029 8.360 -0.109 0.149 0.573 24 G N 0.825 109.594 108.800 -0.051 0.000 2.340 24 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.299 24 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.299 24 G C -2.129 172.769 174.900 -0.002 0.000 1.291 24 G CA 0.126 45.215 45.100 -0.018 0.000 0.841 24 G HN -0.422 7.816 8.290 -0.087 0.000 0.500 25 D N -2.882 117.553 120.400 0.059 0.000 2.378 25 D HA -0.198 4.594 4.640 0.252 0.000 0.227 25 D C -0.009 176.434 176.300 0.239 0.000 1.012 25 D CA 0.741 54.835 54.000 0.155 0.000 0.905 25 D CB -0.454 40.401 40.800 0.091 0.000 0.895 25 D HN 0.317 8.713 8.370 0.044 0.000 0.532 26 K N -0.311 120.187 120.400 0.163 0.000 2.440 26 K HA -0.161 4.299 4.320 0.233 0.000 0.270 26 K C -0.182 176.667 176.600 0.414 0.000 0.980 26 K CA 0.968 57.402 56.287 0.244 0.000 0.953 26 K CB 0.463 33.069 32.500 0.177 0.000 0.925 26 K HN -0.321 7.903 8.250 0.086 0.077 0.497 27 H N -0.778 118.444 119.070 0.254 0.000 2.537 27 H HA 0.256 5.119 4.556 0.511 0.000 0.295 27 H C -0.901 174.712 175.328 0.476 0.000 1.054 27 H CA -1.600 54.658 56.048 0.350 0.000 1.156 27 H CB -0.681 29.180 29.762 0.165 0.000 1.468 27 H HN 0.338 9.107 8.280 0.815 0.000 0.551 28 T N -2.838 111.934 114.554 0.362 0.000 2.916 28 T HA 0.565 5.256 4.350 0.341 -0.137 0.292 28 T C -1.532 173.205 174.700 0.061 0.000 1.055 28 T CA -2.246 59.991 62.100 0.228 0.000 1.009 28 T CB 2.799 71.709 68.868 0.071 0.000 1.118 28 T HN -0.769 7.573 8.240 0.328 0.095 0.497 29 L N 1.644 122.859 121.223 -0.013 0.000 2.385 29 L HA 0.404 4.628 4.340 -0.194 0.000 0.273 29 L C -0.980 175.846 176.870 -0.074 0.000 0.990 29 L CA -1.165 53.578 54.840 -0.162 0.000 0.821 29 L CB 3.205 45.069 42.059 -0.325 0.000 1.279 29 L HN 0.771 8.951 8.230 0.101 0.110 0.412 30 S N 3.185 118.842 115.700 -0.071 0.000 2.603 30 S HA 0.174 4.771 4.470 -0.031 -0.145 0.268 30 S C 1.451 176.018 174.600 -0.056 0.000 1.317 30 S CA -0.285 57.887 58.200 -0.047 0.000 1.012 30 S CB 1.122 64.300 63.200 -0.037 0.000 0.926 30 S HN 0.500 8.759 8.310 -0.085 0.000 0.539 31 K N 3.230 123.604 120.400 -0.044 0.000 2.113 31 K HA -0.400 3.885 4.320 -0.059 0.000 0.208 31 K C 1.844 178.411 176.600 -0.055 0.000 1.047 31 K CA 3.538 59.795 56.287 -0.050 0.000 0.928 31 K CB -0.291 32.186 32.500 -0.038 0.000 0.716 31 K HN 0.146 8.376 8.250 -0.033 0.000 0.446 32 K N -3.084 117.288 120.400 -0.046 0.000 2.228 32 K HA -0.114 4.181 4.320 -0.043 0.000 0.202 32 K C 1.718 178.288 176.600 -0.050 0.000 1.051 32 K CA 2.226 58.488 56.287 -0.042 0.000 0.960 32 K CB -0.949 31.533 32.500 -0.029 0.000 0.743 32 K HN -0.073 8.154 8.250 -0.039 0.000 0.458 33 E N 1.362 121.525 120.200 -0.061 0.000 2.158 33 E HA -0.187 4.145 4.350 -0.029 0.000 0.191 33 E C 1.851 178.365 176.600 -0.143 0.000 0.982 33 E CA 2.076 58.434 56.400 -0.069 0.000 0.823 33 E CB -0.283 29.372 29.700 -0.073 0.000 0.766 33 E HN -0.389 7.828 8.360 -0.061 0.107 0.468 34 L N 0.303 121.433 121.223 -0.155 0.000 2.017 34 L HA -0.280 3.908 4.340 -0.253 0.000 0.208 34 L C 1.357 178.125 176.870 -0.169 0.000 1.073 34 L CA 3.583 58.315 54.840 -0.180 0.000 0.745 34 L CB -0.540 41.448 42.059 -0.118 0.000 0.894 34 L HN 0.598 8.757 8.230 -0.118 0.000 0.432 35 K N -1.221 119.109 120.400 -0.117 0.000 2.097 35 K HA -0.433 3.833 4.320 -0.090 0.000 0.206 35 K C 2.119 178.660 176.600 -0.097 0.000 1.049 35 K CA 3.787 60.019 56.287 -0.091 0.000 0.933 35 K CB -0.201 32.264 32.500 -0.059 0.000 0.717 35 K HN -0.354 7.838 8.250 -0.097 0.000 0.442 36 E N -0.180 119.964 120.200 -0.094 0.000 2.058 36 E HA -0.336 4.007 4.350 -0.011 0.000 0.194 36 E C 2.184 178.661 176.600 -0.206 0.000 0.997 36 E CA 3.051 59.419 56.400 -0.053 0.000 0.801 36 E CB -0.271 29.460 29.700 0.052 0.000 0.746 36 E HN -0.475 7.764 8.360 -0.085 0.071 0.450 37 L N 0.172 121.017 121.223 -0.630 0.000 1.990 37 L HA -0.391 2.707 4.340 -2.070 0.000 0.213 37 L C 1.949 178.569 176.870 -0.417 0.000 1.072 37 L CA 3.456 57.605 54.840 -1.152 0.000 0.755 37 L CB -0.025 41.346 42.059 -1.146 0.000 0.889 37 L HN -0.044 7.876 8.230 -0.518 0.000 0.432 38 I N -1.735 118.705 120.570 -0.216 0.000 2.127 38 I HA -0.661 3.483 4.170 -0.043 0.000 0.241 38 I C 2.245 178.337 176.117 -0.042 0.000 1.075 38 I CA 4.266 65.519 61.300 -0.080 0.000 1.334 38 I CB -0.350 37.621 38.000 -0.048 0.000 1.040 38 I HN 0.008 8.081 8.210 -0.228 0.000 0.405 39 Q N -0.996 118.780 119.800 -0.040 0.000 2.167 39 Q HA -0.241 4.102 4.340 0.005 0.000 0.202 39 Q C 2.705 178.722 176.000 0.028 0.000 0.970 39 Q CA 2.661 58.463 55.803 -0.001 0.000 0.855 39 Q CB -0.317 28.422 28.738 0.001 0.000 0.911 39 Q HN 0.053 8.284 8.270 -0.064 0.000 0.438 40 K N -2.230 118.198 120.400 0.047 0.000 2.243 40 K HA -0.098 4.281 4.320 0.100 0.000 0.201 40 K C 2.476 179.155 176.600 0.131 0.000 1.051 40 K CA 1.212 57.572 56.287 0.123 0.000 0.970 40 K CB -0.077 32.585 32.500 0.269 0.000 0.755 40 K HN 0.090 8.345 8.250 0.008 0.000 0.465 41 E N -1.649 118.606 120.200 0.091 0.000 2.042 41 E HA -0.038 4.393 4.350 0.135 0.000 0.189 41 E C 1.329 177.975 176.600 0.076 0.000 0.974 41 E CA 0.815 57.276 56.400 0.101 0.000 0.806 41 E CB 1.144 30.899 29.700 0.091 0.000 0.769 41 E HN -0.047 8.325 8.360 0.020 0.000 0.451 42 L N 1.385 122.641 121.223 0.054 0.000 2.475 42 L HA 0.309 4.682 4.340 0.055 0.000 0.253 42 L C -0.759 176.134 176.870 0.038 0.000 1.137 42 L CA -1.465 53.404 54.840 0.049 0.000 1.058 42 L CB -1.427 40.660 42.059 0.047 0.000 1.382 42 L HN -0.045 8.207 8.230 0.037 0.000 0.416 43 T N 0.598 115.177 114.554 0.042 0.000 4.578 43 T HA -0.019 4.538 4.350 0.035 -0.186 0.236 43 T C 1.794 176.510 174.700 0.027 0.000 1.038 43 T CA -0.582 61.539 62.100 0.036 0.000 1.067 43 T CB -1.121 67.771 68.868 0.040 0.000 1.390 43 T HN 0.183 8.452 8.240 0.049 0.000 1.076 44 I N -0.972 119.611 120.570 0.022 0.000 3.600 44 I HA 0.152 4.332 4.170 0.016 0.000 0.300 44 I C -0.816 175.309 176.117 0.014 0.000 1.284 44 I CA -1.499 59.811 61.300 0.016 0.000 1.259 44 I CB -2.414 35.594 38.000 0.013 0.000 1.081 44 I HN 0.096 8.253 8.210 0.023 0.066 0.465 45 G N 1.790 110.599 108.800 0.016 0.000 2.254 45 G HA2 -0.197 3.771 3.960 0.013 0.000 0.253 45 G HA3 -0.197 3.772 3.960 0.015 0.000 0.253 45 G C -0.504 174.403 174.900 0.011 0.000 1.246 45 G CA 0.471 45.579 45.100 0.014 0.000 0.946 45 G HN -0.540 7.646 8.290 0.019 0.116 0.474 46 S N -0.641 115.065 115.700 0.008 0.000 2.929 46 S HA -0.425 4.048 4.470 0.006 0.000 0.271 46 S C -0.467 174.136 174.600 0.005 0.000 1.295 46 S CA 0.830 59.034 58.200 0.006 0.000 1.277 46 S CB -0.046 63.158 63.200 0.006 0.000 1.557 46 S HN 0.177 8.492 8.310 0.008 0.000 0.666 47 K N 1.119 121.523 120.400 0.006 0.000 2.168 47 K HA 0.017 4.339 4.320 0.004 0.000 0.258 47 K C 1.107 177.709 176.600 0.003 0.000 1.010 47 K CA -0.307 55.982 56.287 0.004 0.000 0.929 47 K CB 0.987 33.490 32.500 0.005 0.000 0.998 47 K HN -0.477 7.696 8.250 0.007 0.081 0.479 48 L N 1.946 123.171 121.223 0.002 0.000 2.552 48 L HA -0.077 4.263 4.340 0.001 0.000 0.227 48 L C 1.834 178.705 176.870 0.001 0.000 1.146 48 L CA 1.904 56.744 54.840 0.001 0.000 0.858 48 L CB -0.022 42.037 42.059 0.000 0.000 0.969 48 L HN 0.378 8.609 8.230 0.001 0.000 0.451 49 Q N -1.435 118.366 119.800 0.002 0.000 2.500 49 Q HA -0.343 3.998 4.340 0.001 0.000 0.213 49 Q C 1.325 177.327 176.000 0.003 0.000 0.974 49 Q CA 1.945 57.750 55.803 0.002 0.000 0.918 49 Q CB -0.754 27.986 28.738 0.003 0.000 0.980 49 Q HN 0.024 8.233 8.270 0.002 0.062 0.505 50 D N 0.662 121.063 120.400 0.002 0.000 2.218 50 D HA -0.292 4.348 4.640 -0.000 0.000 0.204 50 D C 0.885 177.184 176.300 -0.001 0.000 0.976 50 D CA 3.198 57.198 54.000 0.000 0.000 0.853 50 D CB -0.154 40.645 40.800 -0.001 0.000 0.939 50 D HN -0.349 7.965 8.370 0.002 0.057 0.481 51 A N -2.049 120.771 122.820 -0.000 0.000 2.019 51 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 51 A C 2.301 179.886 177.584 0.002 0.000 1.164 51 A CA 2.864 54.901 52.037 -0.000 0.000 0.644 51 A CB -0.590 18.410 19.000 -0.000 0.000 0.805 51 A HN -0.558 7.569 8.150 0.000 0.023 0.449 52 E N -1.520 118.682 120.200 0.004 0.000 2.170 52 E HA -0.139 4.216 4.350 0.010 0.000 0.191 52 E C 2.266 178.873 176.600 0.012 0.000 0.981 52 E CA 1.895 58.300 56.400 0.009 0.000 0.830 52 E CB -0.321 29.384 29.700 0.009 0.000 0.775 52 E HN -0.348 7.843 8.360 0.003 0.171 0.470 53 I N -0.164 120.410 120.570 0.006 0.000 2.315 53 I HA -0.300 3.875 4.170 0.009 0.000 0.248 53 I C 2.238 178.349 176.117 -0.010 0.000 1.117 53 I CA 2.094 63.394 61.300 0.001 0.000 1.404 53 I CB -1.395 36.602 38.000 -0.004 0.000 1.071 53 I HN 0.322 8.462 8.210 0.005 0.073 0.419 54 V N -3.906 116.002 119.914 -0.009 0.000 2.626 54 V HA -0.316 3.791 4.120 -0.023 0.000 0.252 54 V C 1.537 177.624 176.094 -0.011 0.000 1.067 54 V CA 4.114 66.406 62.300 -0.014 0.000 1.081 54 V CB -0.995 30.821 31.823 -0.011 0.000 0.686 54 V HN 0.272 8.458 8.190 -0.006 0.000 0.468 55 K N 0.041 120.441 120.400 -0.001 0.000 2.116 55 K HA -0.173 4.149 4.320 0.004 0.000 0.203 55 K C 1.814 178.424 176.600 0.016 0.000 1.052 55 K CA 1.629 57.921 56.287 0.008 0.000 0.952 55 K CB -0.415 32.094 32.500 0.015 0.000 0.729 55 K HN -0.833 7.310 8.250 0.002 0.108 0.446 56 L N 1.500 122.736 121.223 0.022 0.000 2.046 56 L HA -0.203 4.360 4.340 0.110 -0.156 0.208 56 L C 1.893 178.716 176.870 -0.078 0.000 1.077 56 L CA 3.341 58.202 54.840 0.036 0.000 0.747 56 L CB -0.099 41.995 42.059 0.058 0.000 0.896 56 L HN 0.306 8.376 8.230 0.020 0.171 0.432 57 M N -0.647 118.905 119.600 -0.079 0.000 2.108 57 M HA -0.504 3.881 4.480 -0.158 0.000 0.261 57 M C 1.082 177.327 176.300 -0.093 0.000 1.066 57 M CA 4.337 59.574 55.300 -0.106 0.000 1.107 57 M CB -0.314 32.244 32.600 -0.069 0.000 1.356 57 M HN 0.591 8.743 8.290 -0.045 0.111 0.406 58 D N -1.069 119.301 120.400 -0.049 0.000 2.178 58 D HA -0.305 4.316 4.640 -0.032 0.000 0.201 58 D C 1.978 178.266 176.300 -0.021 0.000 0.980 58 D CA 3.547 57.529 54.000 -0.029 0.000 0.842 58 D CB 0.026 40.821 40.800 -0.009 0.000 0.948 58 D HN -0.475 7.794 8.370 -0.034 0.081 0.472 59 D N -0.736 119.661 120.400 -0.007 0.000 2.144 59 D HA -0.217 4.471 4.640 0.081 0.000 0.200 59 D C 1.830 178.104 176.300 -0.044 0.000 0.978 59 D CA 2.878 56.915 54.000 0.061 0.000 0.833 59 D CB 0.003 40.942 40.800 0.231 0.000 0.961 59 D HN -0.174 8.107 8.370 -0.007 0.085 0.470 60 L N -1.675 119.359 121.223 -0.314 0.000 2.044 60 L HA -0.292 3.729 4.340 -0.532 0.000 0.205 60 L C 1.908 178.683 176.870 -0.159 0.000 1.075 60 L CA 3.082 57.660 54.840 -0.437 0.000 0.747 60 L CB 0.292 42.006 42.059 -0.575 0.000 0.903 60 L HN -0.192 7.781 8.230 -0.301 0.077 0.435 61 D N -2.208 118.128 120.400 -0.106 0.000 2.309 61 D HA -0.168 4.581 4.640 -0.044 -0.135 0.212 61 D C 1.548 177.835 176.300 -0.022 0.000 0.968 61 D CA 2.245 56.214 54.000 -0.051 0.000 0.882 61 D CB -0.623 40.151 40.800 -0.043 0.000 0.918 61 D HN 0.248 8.431 8.370 -0.125 0.112 0.503 62 R N -2.438 118.054 120.500 -0.012 0.000 2.193 62 R HA -0.254 4.091 4.340 0.008 0.000 0.229 62 R C 1.523 177.834 176.300 0.018 0.000 1.110 62 R CA 2.086 58.193 56.100 0.011 0.000 0.988 62 R CB -0.066 30.253 30.300 0.031 0.000 0.871 62 R HN -0.608 7.601 8.270 -0.024 0.046 0.458 63 N N -1.833 116.877 118.700 0.017 0.000 2.171 63 N HA -0.139 4.618 4.740 0.028 0.000 0.184 63 N C -0.056 175.462 175.510 0.014 0.000 1.021 63 N CA 2.320 55.383 53.050 0.022 0.000 0.854 63 N CB 0.811 39.316 38.487 0.029 0.000 0.994 63 N HN -0.516 7.823 8.380 0.004 0.044 0.426 64 K N -2.983 117.421 120.400 0.007 0.000 2.584 64 K HA 0.093 4.417 4.320 0.006 0.000 0.260 64 K C -1.617 174.982 176.600 -0.002 0.000 0.949 64 K CA -0.399 55.891 56.287 0.005 0.000 0.888 64 K CB 2.165 34.670 32.500 0.009 0.000 1.330 64 K HN -1.004 7.159 8.250 0.001 0.087 0.432 65 D N 3.926 124.324 120.400 -0.003 0.000 2.183 65 D HA -0.231 4.401 4.640 -0.014 0.000 0.203 65 D C 0.761 177.056 176.300 -0.009 0.000 0.969 65 D CA 2.428 56.423 54.000 -0.008 0.000 0.842 65 D CB 0.388 41.185 40.800 -0.005 0.000 0.957 65 D HN 0.493 8.864 8.370 0.000 0.000 0.484 66 Q N -1.642 118.156 119.800 -0.003 0.000 2.016 66 Q HA -0.169 4.168 4.340 -0.005 0.000 0.200 66 Q C -0.877 175.120 176.000 -0.005 0.000 0.978 66 Q CA 2.554 58.355 55.803 -0.003 0.000 0.833 66 Q CB 0.271 29.012 28.738 0.004 0.000 0.895 66 Q HN 0.301 8.571 8.270 -0.000 0.000 0.427 67 E N -5.470 114.730 120.200 -0.001 0.000 2.388 67 E HA 0.285 4.733 4.350 -0.010 -0.104 0.289 67 E C -2.106 174.502 176.600 0.013 0.000 0.944 67 E CA -1.485 54.915 56.400 0.001 0.000 0.792 67 E CB 2.938 32.641 29.700 0.005 0.000 1.239 67 E HN -0.809 7.552 8.360 0.003 0.000 0.412 68 V N 2.847 122.776 119.914 0.026 0.000 2.406 68 V HA 0.080 4.223 4.120 0.038 0.000 0.272 68 V C -0.691 175.477 176.094 0.124 0.000 1.043 68 V CA -0.854 61.482 62.300 0.059 0.000 0.915 68 V CB 1.231 33.091 31.823 0.061 0.000 0.988 68 V HN 0.839 8.946 8.190 0.012 0.090 0.466 69 N N 7.290 126.037 118.700 0.078 0.000 2.503 69 N HA -0.054 4.839 4.740 0.069 -0.112 0.267 69 N C 0.980 176.548 175.510 0.096 0.000 1.214 69 N CA 0.073 53.151 53.050 0.047 0.000 0.959 69 N CB 1.858 40.293 38.487 -0.087 0.000 1.142 69 N HN 0.344 8.748 8.380 0.041 0.000 0.455 70 F N 4.875 124.705 119.950 -0.202 0.000 2.115 70 F HA -0.467 3.393 4.527 -1.112 0.000 0.300 70 F C 1.345 177.039 175.800 -0.177 0.000 1.092 70 F CA 3.856 61.485 58.000 -0.617 0.000 1.245 70 F CB 0.414 38.932 39.000 -0.804 0.000 0.995 70 F HN 0.658 9.027 8.300 0.116 0.000 0.481 71 Q N -2.082 117.575 119.800 -0.239 0.000 2.079 71 Q HA -0.401 3.656 4.340 -0.472 0.000 0.200 71 Q C 2.263 178.160 176.000 -0.172 0.000 0.974 71 Q CA 3.585 59.235 55.803 -0.255 0.000 0.840 71 Q CB -0.183 28.523 28.738 -0.054 0.000 0.898 71 Q HN 0.095 8.689 8.270 -0.018 -0.334 0.430 72 E N -0.319 119.843 120.200 -0.063 0.000 2.152 72 E HA -0.230 4.116 4.350 -0.006 0.000 0.192 72 E C 2.195 178.830 176.600 0.059 0.000 0.983 72 E CA 2.538 58.941 56.400 0.005 0.000 0.818 72 E CB -0.569 29.150 29.700 0.033 0.000 0.758 72 E HN -0.428 7.907 8.360 -0.041 0.000 0.467 73 Y N 1.508 121.761 120.300 -0.078 0.000 2.224 73 Y HA -0.349 4.229 4.550 0.048 0.000 0.289 73 Y C 1.631 177.498 175.900 -0.056 0.000 1.146 73 Y CA 3.644 61.734 58.100 -0.017 0.000 1.182 73 Y CB 0.073 38.576 38.460 0.072 0.000 0.983 73 Y HN -0.001 8.359 8.280 0.134 0.000 0.524 74 I N -1.656 118.749 120.570 -0.275 0.000 2.353 74 I HA -0.576 3.350 4.170 -0.406 0.000 0.248 74 I C 1.824 177.823 176.117 -0.197 0.000 1.119 74 I CA 3.898 64.995 61.300 -0.339 0.000 1.417 74 I CB -0.341 37.395 38.000 -0.441 0.000 1.078 74 I HN -0.081 7.882 8.210 -0.273 0.083 0.421 75 T N 3.048 117.530 114.554 -0.120 0.000 2.720 75 T HA -0.468 3.833 4.350 -0.081 0.000 0.268 75 T C 1.816 176.495 174.700 -0.034 0.000 1.037 75 T CA 5.050 67.113 62.100 -0.061 0.000 1.144 75 T CB -0.199 68.656 68.868 -0.022 0.000 0.864 75 T HN 0.028 8.192 8.240 -0.127 0.000 0.444 76 F N 2.386 122.249 119.950 -0.143 0.000 2.146 76 F HA -0.266 4.208 4.527 -0.087 0.000 0.298 76 F C 0.757 176.459 175.800 -0.163 0.000 1.096 76 F CA 3.763 61.685 58.000 -0.129 0.000 1.275 76 F CB 0.302 39.236 39.000 -0.110 0.000 1.008 76 F HN -0.066 8.310 8.300 0.126 0.000 0.480 77 L N -2.141 119.009 121.223 -0.121 0.000 2.191 77 L HA -0.447 3.793 4.340 -0.167 0.000 0.212 77 L C 2.253 179.011 176.870 -0.186 0.000 1.103 77 L CA 2.655 57.381 54.840 -0.190 0.000 0.769 77 L CB -0.781 41.126 42.059 -0.254 0.000 0.908 77 L HN -0.080 8.070 8.230 -0.133 0.000 0.438 78 G N -1.689 107.008 108.800 -0.172 0.000 2.402 78 G HA2 -0.371 3.516 3.960 -0.121 0.000 0.216 78 G HA3 -0.371 3.516 3.960 -0.122 0.000 0.216 78 G C 0.494 175.296 174.900 -0.163 0.000 1.162 78 G CA 1.971 46.986 45.100 -0.142 0.000 0.777 78 G HN 0.237 8.336 8.290 -0.163 0.093 0.539 79 A N 2.286 124.964 122.820 -0.238 0.000 1.902 79 A HA -0.171 4.038 4.320 -0.185 0.000 0.217 79 A C 1.706 179.121 177.584 -0.282 0.000 1.181 79 A CA 2.679 54.551 52.037 -0.276 0.000 0.623 79 A CB -0.723 18.045 19.000 -0.387 0.000 0.818 79 A HN -0.521 7.391 8.150 -0.263 0.081 0.443 80 L N -1.222 119.780 121.223 -0.367 0.000 2.042 80 L HA -0.386 3.816 4.340 -0.230 0.000 0.210 80 L C 2.037 178.890 176.870 -0.029 0.000 1.076 80 L CA 2.935 57.642 54.840 -0.221 0.000 0.749 80 L CB -0.398 41.539 42.059 -0.204 0.000 0.893 80 L HN 0.089 8.015 8.230 -0.507 0.000 0.432 81 A N -2.135 120.654 122.820 -0.052 0.000 1.968 81 A HA -0.262 4.064 4.320 0.010 0.000 0.217 81 A C 1.164 178.744 177.584 -0.006 0.000 1.169 81 A CA 2.572 54.591 52.037 -0.029 0.000 0.638 81 A CB -0.473 18.473 19.000 -0.091 0.000 0.812 81 A HN -0.098 7.983 8.150 -0.115 0.000 0.446 82 M N -1.960 117.616 119.600 -0.039 0.000 2.200 82 M HA -0.229 4.238 4.480 -0.022 0.000 0.265 82 M C 2.255 178.552 176.300 -0.006 0.000 1.066 82 M CA 2.985 58.267 55.300 -0.031 0.000 1.127 82 M CB 0.652 33.216 32.600 -0.060 0.000 1.379 82 M HN -0.725 7.427 8.290 -0.079 0.090 0.420 83 I N -1.598 118.960 120.570 -0.020 0.000 3.111 83 I HA -0.357 3.795 4.170 -0.030 0.000 0.272 83 I C 0.894 177.018 176.117 0.011 0.000 1.268 83 I CA 1.970 63.254 61.300 -0.027 0.000 1.467 83 I CB -0.294 37.658 38.000 -0.080 0.000 1.087 83 I HN 0.095 8.272 8.210 -0.055 0.000 0.467 84 Y N -1.543 118.717 120.300 -0.066 0.000 2.465 84 Y HA -0.366 4.158 4.550 -0.043 0.000 0.289 84 Y C 0.745 176.623 175.900 -0.036 0.000 1.150 84 Y CA 2.484 60.556 58.100 -0.048 0.000 1.293 84 Y CB 0.394 38.827 38.460 -0.046 0.000 0.977 84 Y HN -0.366 7.979 8.280 0.185 0.047 0.556 85 N N -2.764 116.004 118.700 0.113 0.000 2.356 85 N HA -0.577 4.182 4.740 0.032 0.000 0.217 85 N C 0.533 176.086 175.510 0.071 0.000 0.296 85 N CA 3.000 56.082 53.050 0.055 0.000 4.166 85 N CB -1.660 36.832 38.487 0.009 0.000 0.821 85 N HN -0.416 7.958 8.380 0.095 0.064 0.229 86 E N 0.253 120.521 120.200 0.114 0.000 2.216 86 E HA -0.306 4.077 4.350 0.055 0.000 0.192 86 E C 1.370 178.016 176.600 0.077 0.000 0.988 86 E CA 2.361 58.817 56.400 0.094 0.000 0.834 86 E CB 0.069 29.837 29.700 0.113 0.000 0.772 86 E HN 0.019 8.399 8.360 0.154 0.073 0.479 87 A N -0.068 122.809 122.820 0.096 0.000 1.908 87 A HA -0.202 4.092 4.320 -0.043 0.000 0.218 87 A C 1.493 179.064 177.584 -0.021 0.000 1.181 87 A CA 2.813 54.839 52.037 -0.017 0.000 0.627 87 A CB -0.631 18.294 19.000 -0.124 0.000 0.818 87 A HN -0.039 8.236 8.150 0.208 0.000 0.445 88 L N -4.189 117.032 121.223 -0.002 0.000 2.645 88 L HA -0.129 4.199 4.340 -0.020 0.000 0.234 88 L C 0.363 177.231 176.870 -0.003 0.000 1.165 88 L CA 0.670 55.505 54.840 -0.009 0.000 0.944 88 L CB -1.017 41.036 42.059 -0.009 0.000 1.149 88 L HN -0.289 7.954 8.230 0.021 0.000 0.446 89 K N -2.091 118.312 120.400 0.004 0.000 2.443 89 K HA 0.172 4.492 4.320 0.000 0.000 0.200 89 K C 0.418 177.019 176.600 0.002 0.000 1.278 89 K CA -0.173 56.116 56.287 0.004 0.000 0.925 89 K CB 2.394 34.900 32.500 0.011 0.000 1.225 89 K HN -0.298 7.749 8.250 0.009 0.208 0.514 90 G N 0.000 108.802 108.800 0.003 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 90 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 90 G HN 0.000 8.295 8.290 0.008 0.000 0.925