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 1xd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.084 0.000 0.000 2 Q N 2.016 121.706 119.800 -0.184 0.000 2.266 2 Q HA 0.900 5.240 4.340 -0.000 0.000 0.261 2 Q C -0.968 174.738 176.000 -0.490 0.000 0.985 2 Q CA -0.971 54.641 55.803 -0.319 0.000 0.873 2 Q CB 3.069 31.598 28.738 -0.350 0.000 1.306 2 Q HN 0.716 8.986 8.270 -0.000 0.000 0.447 3 I N -2.412 117.797 120.570 -0.602 0.000 2.969 3 I HA 0.628 4.798 4.170 -0.000 0.000 0.307 3 I C -1.375 174.289 176.117 -0.755 0.000 1.149 3 I CA -1.214 59.715 61.300 -0.619 0.000 1.008 3 I CB 1.834 39.651 38.000 -0.304 0.000 1.232 3 I HN 0.396 8.606 8.210 -0.000 0.000 0.435 4 F N 2.771 122.691 119.950 -0.050 0.000 2.495 4 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 4 F C -0.284 175.471 175.800 -0.075 0.000 1.103 4 F CA -1.125 56.845 58.000 -0.049 0.000 0.949 4 F CB 2.188 41.165 39.000 -0.038 0.000 1.142 4 F HN 0.103 8.403 8.300 -0.000 0.000 0.457 5 V N 3.269 123.243 119.914 0.100 0.000 2.444 5 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 5 V C -0.429 175.684 176.094 0.032 0.000 1.022 5 V CA -1.115 61.195 62.300 0.018 0.000 0.850 5 V CB 1.660 33.484 31.823 0.002 0.000 0.992 5 V HN 0.655 8.845 8.190 -0.000 0.000 0.426 6 K N 2.863 123.260 120.400 -0.004 0.000 2.182 6 K HA 0.605 4.925 4.320 -0.000 0.000 0.262 6 K C 0.216 176.873 176.600 0.094 0.000 0.957 6 K CA -0.504 55.815 56.287 0.053 0.000 0.842 6 K CB 2.188 34.737 32.500 0.081 0.000 1.099 6 K HN 0.838 9.088 8.250 -0.000 0.000 0.438 7 T N -0.777 113.822 114.554 0.076 0.000 2.881 7 T HA 0.126 4.475 4.350 -0.000 0.000 0.278 7 T C 1.205 175.947 174.700 0.071 0.000 0.982 7 T CA -0.834 61.306 62.100 0.067 0.000 0.989 7 T CB 0.729 69.623 68.868 0.043 0.000 1.058 7 T HN 0.445 8.685 8.240 -0.000 0.000 0.529 8 L N 1.307 122.561 121.223 0.051 0.000 2.079 8 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 8 L C 2.644 179.530 176.870 0.028 0.000 1.081 8 L CA 2.711 57.572 54.840 0.035 0.000 0.752 8 L CB -1.365 40.707 42.059 0.021 0.000 0.896 8 L HN 1.044 9.274 8.230 -0.000 0.000 0.433 9 T N -3.652 110.918 114.554 0.026 0.000 3.051 9 T HA 0.194 4.544 4.350 -0.000 0.000 0.269 9 T C 1.523 176.236 174.700 0.021 0.000 1.127 9 T CA 0.642 62.754 62.100 0.019 0.000 1.107 9 T CB -0.443 68.435 68.868 0.017 0.000 0.898 9 T HN 0.744 8.984 8.240 -0.000 0.000 0.517 10 G N 0.990 109.810 108.800 0.032 0.000 2.176 10 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 10 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 10 G C -0.045 174.872 174.900 0.028 0.000 0.986 10 G CA 0.045 45.165 45.100 0.032 0.000 0.643 10 G HN 0.828 9.118 8.290 -0.000 0.000 0.522 11 K N 1.239 121.656 120.400 0.028 0.000 2.350 11 K HA 0.469 4.788 4.320 -0.000 0.000 0.279 11 K C -0.336 176.284 176.600 0.033 0.000 1.027 11 K CA 0.301 56.603 56.287 0.025 0.000 0.969 11 K CB 0.286 32.800 32.500 0.024 0.000 0.954 11 K HN 0.051 8.301 8.250 -0.000 0.000 0.474 12 T N 5.380 119.952 114.554 0.030 0.000 2.758 12 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 12 T C -0.106 174.638 174.700 0.073 0.000 0.981 12 T CA -0.522 61.608 62.100 0.049 0.000 0.965 12 T CB 0.338 69.217 68.868 0.018 0.000 0.927 12 T HN 0.435 8.675 8.240 -0.000 0.000 0.448 13 I N 3.004 123.627 120.570 0.088 0.000 2.354 13 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 13 I C 0.409 176.593 176.117 0.111 0.000 0.989 13 I CA -0.615 60.730 61.300 0.075 0.000 1.188 13 I CB 1.594 39.619 38.000 0.041 0.000 1.342 13 I HN 0.469 8.679 8.210 -0.000 0.000 0.457 14 T N 7.436 122.055 114.554 0.107 0.000 2.767 14 T HA 0.604 4.953 4.350 -0.000 0.000 0.284 14 T C -0.168 174.519 174.700 -0.022 0.000 0.973 14 T CA -0.400 61.751 62.100 0.085 0.000 0.996 14 T CB 0.725 69.685 68.868 0.154 0.000 0.927 14 T HN 0.274 8.514 8.240 -0.000 0.000 0.456 15 L N 2.558 123.716 121.223 -0.108 0.000 2.342 15 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 15 L C 0.098 176.888 176.870 -0.133 0.000 1.008 15 L CA -1.133 53.647 54.840 -0.100 0.000 0.818 15 L CB 1.779 43.781 42.059 -0.094 0.000 1.296 15 L HN 0.412 8.642 8.230 -0.000 0.000 0.427 16 E N 3.051 123.196 120.200 -0.091 0.000 2.081 16 E HA 0.456 4.806 4.350 -0.000 0.000 0.276 16 E C -0.668 175.884 176.600 -0.081 0.000 0.950 16 E CA -0.170 56.178 56.400 -0.088 0.000 0.776 16 E CB 2.180 31.846 29.700 -0.058 0.000 1.094 16 E HN 0.425 8.785 8.360 -0.000 0.000 0.402 17 V N -0.230 119.628 119.914 -0.095 0.000 3.156 17 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 17 V C -0.446 175.605 176.094 -0.072 0.000 1.208 17 V CA -0.966 61.285 62.300 -0.081 0.000 1.063 17 V CB 2.685 34.451 31.823 -0.095 0.000 1.098 17 V HN 0.317 8.507 8.190 -0.000 0.000 0.452 18 E N 0.269 120.433 120.200 -0.061 0.000 2.317 18 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 18 E C -2.432 174.137 176.600 -0.052 0.000 0.885 18 E CA -2.039 54.330 56.400 -0.052 0.000 0.760 18 E CB 2.168 31.845 29.700 -0.039 0.000 1.227 18 E HN 0.447 8.807 8.360 -0.000 0.000 0.434 19 P HA -0.173 4.247 4.420 -0.000 0.000 0.217 19 P C 1.153 178.430 177.300 -0.039 0.000 1.148 19 P CA 1.536 64.608 63.100 -0.048 0.000 0.828 19 P CB 0.266 31.942 31.700 -0.040 0.000 0.783 20 S N -2.633 113.047 115.700 -0.034 0.000 2.561 20 S HA -0.022 4.447 4.470 -0.000 0.000 0.225 20 S C 0.762 175.347 174.600 -0.024 0.000 0.977 20 S CA 0.102 58.285 58.200 -0.028 0.000 0.926 20 S CB -0.881 62.304 63.200 -0.025 0.000 0.769 20 S HN 0.046 8.356 8.310 -0.000 0.000 0.533 21 D N 3.631 124.014 120.400 -0.027 0.000 2.455 21 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 21 D C 0.636 176.931 176.300 -0.009 0.000 1.138 21 D CA 0.636 54.623 54.000 -0.022 0.000 0.877 21 D CB 1.321 42.102 40.800 -0.032 0.000 1.187 21 D HN 0.518 8.888 8.370 -0.000 0.000 0.451 22 T N -0.616 113.938 114.554 -0.001 0.000 2.874 22 T HA 0.184 4.534 4.350 -0.000 0.000 0.281 22 T C 1.835 176.550 174.700 0.025 0.000 0.994 22 T CA -0.926 61.184 62.100 0.018 0.000 1.015 22 T CB 0.933 69.810 68.868 0.015 0.000 1.028 22 T HN 0.116 8.356 8.240 -0.000 0.000 0.523 23 I N 0.611 121.214 120.570 0.055 0.000 2.264 23 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 23 I C 2.529 178.657 176.117 0.019 0.000 1.111 23 I CA 1.511 62.837 61.300 0.042 0.000 1.382 23 I CB -1.373 36.670 38.000 0.072 0.000 1.060 23 I HN 0.943 9.153 8.210 -0.000 0.000 0.418 24 E N 1.130 121.343 120.200 0.022 0.000 2.085 24 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 24 E C 1.862 178.464 176.600 0.003 0.000 0.994 24 E CA 1.408 57.815 56.400 0.013 0.000 0.801 24 E CB 0.095 29.803 29.700 0.013 0.000 0.743 24 E HN 0.457 8.817 8.360 -0.000 0.000 0.453 25 N N 0.264 118.965 118.700 0.001 0.000 2.166 25 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 25 N C 1.940 177.442 175.510 -0.013 0.000 1.019 25 N CA 1.169 54.215 53.050 -0.007 0.000 0.856 25 N CB -0.344 38.137 38.487 -0.011 0.000 0.993 25 N HN 0.084 8.464 8.380 -0.000 0.000 0.426 26 V N 1.761 121.665 119.914 -0.016 0.000 2.343 26 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 26 V C 2.189 178.272 176.094 -0.019 0.000 1.051 26 V CA 1.487 63.771 62.300 -0.026 0.000 1.036 26 V CB -0.381 31.422 31.823 -0.034 0.000 0.654 26 V HN 0.304 8.494 8.190 -0.000 0.000 0.451 27 K N 0.287 120.680 120.400 -0.010 0.000 2.097 27 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 27 K C 2.298 178.895 176.600 -0.005 0.000 1.049 27 K CA 1.455 57.738 56.287 -0.006 0.000 0.933 27 K CB -0.410 32.090 32.500 -0.000 0.000 0.717 27 K HN 0.480 8.730 8.250 -0.000 0.000 0.442 28 A N 1.824 124.640 122.820 -0.006 0.000 1.933 28 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 28 A C 1.861 179.440 177.584 -0.008 0.000 1.175 28 A CA 1.469 53.502 52.037 -0.005 0.000 0.628 28 A CB -0.247 18.750 19.000 -0.005 0.000 0.814 28 A HN 0.192 8.342 8.150 -0.000 0.000 0.444 29 K N -0.525 119.867 120.400 -0.013 0.000 2.148 29 K HA 0.017 4.336 4.320 -0.000 0.000 0.204 29 K C 1.676 178.269 176.600 -0.012 0.000 1.050 29 K CA 1.311 57.589 56.287 -0.015 0.000 0.942 29 K CB -0.283 32.203 32.500 -0.025 0.000 0.724 29 K HN 0.535 8.785 8.250 -0.000 0.000 0.446 30 I N 0.985 121.549 120.570 -0.010 0.000 2.315 30 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 30 I C 2.732 178.848 176.117 -0.001 0.000 1.117 30 I CA 1.074 62.371 61.300 -0.005 0.000 1.404 30 I CB -0.145 37.853 38.000 -0.004 0.000 1.071 30 I HN 0.264 8.474 8.210 -0.000 0.000 0.419 31 Q N 0.935 120.735 119.800 -0.002 0.000 2.079 31 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 31 Q C 1.631 177.631 176.000 -0.000 0.000 0.974 31 Q CA 1.755 57.558 55.803 0.000 0.000 0.840 31 Q CB 0.100 28.838 28.738 0.000 0.000 0.898 31 Q HN 0.434 8.704 8.270 -0.000 0.000 0.430 32 D N 0.192 120.591 120.400 -0.002 0.000 2.178 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 32 D C 1.532 177.832 176.300 -0.001 0.000 0.980 32 D CA 1.186 55.184 54.000 -0.002 0.000 0.842 32 D CB 0.066 40.864 40.800 -0.005 0.000 0.948 32 D HN 0.225 8.595 8.370 -0.000 0.000 0.472 33 K N -0.189 120.211 120.400 -0.000 0.000 2.166 33 K HA 0.014 4.333 4.320 -0.000 0.000 0.201 33 K C 1.485 178.089 176.600 0.006 0.000 1.052 33 K CA 0.634 56.922 56.287 0.003 0.000 0.969 33 K CB 0.539 33.040 32.500 0.003 0.000 0.761 33 K HN -0.103 8.147 8.250 -0.000 0.000 0.459 34 E N -1.246 118.957 120.200 0.006 0.000 2.511 34 E HA 0.117 4.467 4.350 -0.000 0.000 0.209 34 E C 0.721 177.325 176.600 0.006 0.000 0.986 34 E CA 0.563 56.967 56.400 0.007 0.000 0.974 34 E CB 1.462 31.168 29.700 0.010 0.000 1.030 34 E HN 0.387 8.747 8.360 -0.000 0.000 0.490 35 G N 2.145 110.948 108.800 0.005 0.000 2.148 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 35 G C 0.337 175.239 174.900 0.005 0.000 0.981 35 G CA 0.332 45.434 45.100 0.004 0.000 0.670 35 G HN 0.262 8.552 8.290 -0.000 0.000 0.528 36 I N 1.891 122.464 120.570 0.005 0.000 2.352 36 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 36 I C -1.854 174.266 176.117 0.005 0.000 1.036 36 I CA -2.255 59.049 61.300 0.006 0.000 1.336 36 I CB 1.146 39.151 38.000 0.008 0.000 1.407 36 I HN -0.139 8.071 8.210 -0.000 0.000 0.497 37 P HA 0.066 4.486 4.420 -0.000 0.000 0.266 37 P C -2.074 175.229 177.300 0.005 0.000 1.195 37 P CA -0.960 62.142 63.100 0.004 0.000 0.768 37 P CB 0.189 31.892 31.700 0.005 0.000 0.838 38 P HA -0.209 4.211 4.420 -0.000 0.000 0.216 38 P C 1.063 178.367 177.300 0.006 0.000 1.150 38 P CA 1.501 64.604 63.100 0.005 0.000 0.837 38 P CB -0.236 31.466 31.700 0.004 0.000 0.786 39 D N -0.384 120.020 120.400 0.006 0.000 2.263 39 D HA -0.201 4.438 4.640 -0.000 0.000 0.208 39 D C 1.381 177.685 176.300 0.008 0.000 0.971 39 D CA 1.181 55.185 54.000 0.007 0.000 0.867 39 D CB -0.899 39.904 40.800 0.006 0.000 0.929 39 D HN 0.302 8.672 8.370 -0.000 0.000 0.492 40 Q N -0.325 119.480 119.800 0.007 0.000 2.360 40 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 40 Q C 0.207 176.212 176.000 0.009 0.000 0.915 40 Q CA 0.094 55.901 55.803 0.008 0.000 0.943 40 Q CB 0.396 29.139 28.738 0.008 0.000 1.064 40 Q HN 0.448 8.718 8.270 -0.000 0.000 0.511 41 Q N 1.180 120.985 119.800 0.009 0.000 2.271 41 Q HA 0.421 4.761 4.340 -0.000 0.000 0.258 41 Q C -0.598 175.408 176.000 0.010 0.000 0.936 41 Q CA -0.542 55.266 55.803 0.010 0.000 0.909 41 Q CB 1.374 30.116 28.738 0.008 0.000 1.253 41 Q HN -0.147 8.123 8.270 -0.000 0.000 0.440 42 R N 3.287 123.794 120.500 0.012 0.000 2.435 42 R HA 0.410 4.750 4.340 -0.000 0.000 0.308 42 R C -1.992 174.316 176.300 0.014 0.000 0.975 42 R CA -0.309 55.797 56.100 0.011 0.000 0.867 42 R CB 0.385 30.693 30.300 0.012 0.000 1.171 42 R HN 0.629 8.899 8.270 -0.000 0.000 0.470 43 L N 5.006 126.229 121.223 0.001 0.000 2.325 43 L HA 0.587 4.926 4.340 -0.000 0.000 0.279 43 L C -0.135 176.733 176.870 -0.003 0.000 1.054 43 L CA -0.887 53.953 54.840 0.000 0.000 0.804 43 L CB 1.344 43.389 42.059 -0.024 0.000 1.200 43 L HN 0.469 8.699 8.230 -0.000 0.000 0.436 44 I N 2.591 123.189 120.570 0.046 0.000 2.545 44 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 44 I C -1.081 175.139 176.117 0.171 0.000 1.040 44 I CA -0.404 60.941 61.300 0.074 0.000 1.068 44 I CB 2.094 40.158 38.000 0.106 0.000 1.251 44 I HN 0.363 8.573 8.210 -0.000 0.000 0.424 45 F N 5.166 125.082 119.950 -0.057 0.000 2.539 45 F HA 0.656 5.183 4.527 -0.000 0.000 0.328 45 F C 0.625 176.434 175.800 0.015 0.000 1.148 45 F CA -0.808 57.176 58.000 -0.026 0.000 0.940 45 F CB 1.564 40.509 39.000 -0.093 0.000 1.194 45 F HN 0.725 9.025 8.300 -0.000 0.000 0.438 46 A N 4.056 126.584 122.820 -0.487 0.000 2.640 46 A HA 0.151 4.471 4.320 -0.000 0.000 0.300 46 A C 1.680 179.139 177.584 -0.208 0.000 1.499 46 A CA 1.566 53.329 52.037 -0.457 0.000 0.759 46 A CB -2.103 16.423 19.000 -0.790 0.000 1.048 46 A HN 2.707 10.857 8.150 -0.000 0.000 0.450 47 G N -1.605 107.136 108.800 -0.098 0.000 2.184 47 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 47 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 47 G C 0.113 174.990 174.900 -0.038 0.000 0.975 47 G CA 1.457 46.519 45.100 -0.063 0.000 0.642 47 G HN 1.720 10.010 8.290 -0.000 0.000 0.536 48 K N 0.756 121.136 120.400 -0.034 0.000 2.206 48 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 48 K C 0.306 176.885 176.600 -0.034 0.000 0.967 48 K CA -0.659 55.620 56.287 -0.013 0.000 0.844 48 K CB 0.697 33.209 32.500 0.019 0.000 1.099 48 K HN 0.294 8.544 8.250 -0.000 0.000 0.441 49 Q N 3.363 123.149 119.800 -0.024 0.000 2.313 49 Q HA 0.191 4.531 4.340 -0.000 0.000 0.266 49 Q C -0.589 175.349 176.000 -0.103 0.000 0.989 49 Q CA -0.072 55.709 55.803 -0.037 0.000 0.890 49 Q CB 0.926 29.663 28.738 -0.003 0.000 1.200 49 Q HN 0.453 8.723 8.270 -0.000 0.000 0.396 50 L N 2.630 123.752 121.223 -0.168 0.000 2.307 50 L HA 0.363 4.703 4.340 -0.000 0.000 0.282 50 L C 0.092 176.945 176.870 -0.028 0.000 1.051 50 L CA -0.797 53.860 54.840 -0.305 0.000 0.804 50 L CB 1.035 42.842 42.059 -0.421 0.000 1.197 50 L HN 0.449 8.679 8.230 -0.000 0.000 0.431 51 E N 1.447 121.739 120.200 0.153 0.000 2.191 51 E HA 0.117 4.467 4.350 -0.000 0.000 0.278 51 E C -0.031 176.654 176.600 0.140 0.000 0.972 51 E CA -0.538 55.949 56.400 0.145 0.000 0.804 51 E CB 1.665 31.463 29.700 0.162 0.000 1.110 51 E HN 0.459 8.819 8.360 -0.000 0.000 0.394 52 D N 2.472 122.919 120.400 0.079 0.000 2.170 52 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 52 D C 1.675 178.011 176.300 0.061 0.000 1.004 52 D CA 1.903 55.939 54.000 0.060 0.000 0.860 52 D CB -0.168 40.654 40.800 0.037 0.000 0.931 52 D HN 0.716 9.086 8.370 -0.000 0.000 0.448 53 G N 0.210 109.044 108.800 0.056 0.000 2.484 53 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 53 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 53 G C 0.919 175.835 174.900 0.027 0.000 1.130 53 G CA 0.097 45.218 45.100 0.035 0.000 0.784 53 G HN 0.170 8.460 8.290 -0.000 0.000 0.543 54 R N 0.064 120.596 120.500 0.054 0.000 2.583 54 R HA 0.453 4.793 4.340 -0.000 0.000 0.268 54 R C 0.347 176.667 176.300 0.033 0.000 1.101 54 R CA 0.091 56.180 56.100 -0.018 0.000 1.180 54 R CB 0.509 30.699 30.300 -0.184 0.000 1.128 54 R HN 0.237 8.507 8.270 -0.000 0.000 0.568 55 T N -2.474 112.055 114.554 -0.042 0.000 2.948 55 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 55 T C 1.578 176.309 174.700 0.051 0.000 1.019 55 T CA -0.928 61.175 62.100 0.005 0.000 1.013 55 T CB 0.847 69.697 68.868 -0.031 0.000 1.117 55 T HN 0.434 8.674 8.240 -0.000 0.000 0.533 56 L N 0.861 122.106 121.223 0.037 0.000 2.042 56 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 56 L C 3.147 180.014 176.870 -0.005 0.000 1.076 56 L CA 1.705 56.554 54.840 0.016 0.000 0.749 56 L CB -0.788 41.233 42.059 -0.064 0.000 0.893 56 L HN 0.902 9.132 8.230 -0.000 0.000 0.432 57 S N -0.230 115.452 115.700 -0.031 0.000 2.370 57 S HA -0.225 4.244 4.470 -0.000 0.000 0.226 57 S C 1.643 176.212 174.600 -0.051 0.000 1.033 57 S CA 1.716 59.894 58.200 -0.037 0.000 1.011 57 S CB -0.255 62.921 63.200 -0.040 0.000 0.852 57 S HN 0.403 8.713 8.310 -0.000 0.000 0.457 58 D N 0.008 120.340 120.400 -0.113 0.000 2.149 58 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 58 D C 1.035 177.184 176.300 -0.252 0.000 0.990 58 D CA 1.286 55.145 54.000 -0.235 0.000 0.839 58 D CB -0.342 40.213 40.800 -0.408 0.000 0.948 58 D HN 0.645 9.015 8.370 -0.000 0.000 0.460 59 Y N -0.324 119.979 120.300 0.005 0.000 2.461 59 Y HA 0.059 4.608 4.550 -0.000 0.000 0.277 59 Y C 0.585 176.530 175.900 0.075 0.000 1.182 59 Y CA -0.339 57.795 58.100 0.057 0.000 1.276 59 Y CB -0.052 38.438 38.460 0.052 0.000 1.087 59 Y HN -0.152 8.128 8.280 -0.000 0.000 0.519 60 N N 1.155 119.927 118.700 0.120 0.000 2.740 60 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 60 N C -1.026 174.507 175.510 0.039 0.000 1.062 60 N CA 0.291 53.397 53.050 0.093 0.000 0.704 60 N CB -1.432 37.142 38.487 0.145 0.000 0.968 60 N HN 0.409 8.789 8.380 -0.000 0.000 0.547 61 I N 1.313 121.804 120.570 -0.130 0.000 2.301 61 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 61 I C 0.993 176.999 176.117 -0.185 0.000 1.046 61 I CA -0.295 60.771 61.300 -0.389 0.000 1.282 61 I CB 0.745 38.403 38.000 -0.570 0.000 1.409 61 I HN 0.253 8.463 8.210 -0.000 0.000 0.484 62 Q N 5.488 125.222 119.800 -0.110 0.000 2.293 62 Q HA 0.360 4.700 4.340 -0.000 0.000 0.216 62 Q C -0.295 175.664 176.000 -0.067 0.000 1.003 62 Q CA -1.178 54.592 55.803 -0.055 0.000 0.995 62 Q CB 1.030 29.769 28.738 0.003 0.000 1.172 62 Q HN 0.474 8.744 8.270 -0.000 0.000 0.518 63 K N 0.455 120.827 120.400 -0.047 0.000 2.524 63 K HA -0.092 4.228 4.320 -0.000 0.000 0.279 63 K C -0.544 176.040 176.600 -0.028 0.000 0.993 63 K CA 0.393 56.645 56.287 -0.058 0.000 1.030 63 K CB 0.311 32.791 32.500 -0.034 0.000 0.891 63 K HN 0.648 8.898 8.250 -0.000 0.000 0.488 64 E N -0.293 119.858 120.200 -0.081 0.000 3.286 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.292 64 E C -0.822 175.872 176.600 0.157 0.000 0.928 64 E CA 0.718 57.146 56.400 0.046 0.000 0.982 64 E CB -1.351 28.472 29.700 0.206 0.000 1.500 64 E HN 0.735 9.095 8.360 -0.000 0.000 0.441 65 S N 0.411 116.131 115.700 0.033 0.000 2.585 65 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 65 S C 0.284 174.973 174.600 0.148 0.000 1.339 65 S CA -0.034 58.233 58.200 0.110 0.000 1.028 65 S CB 1.411 64.576 63.200 -0.058 0.000 0.906 65 S HN 0.138 8.448 8.310 -0.000 0.000 0.528 66 T N 3.247 117.938 114.554 0.228 0.000 2.779 66 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 66 T C -0.364 174.359 174.700 0.039 0.000 0.987 66 T CA -0.489 61.690 62.100 0.131 0.000 0.966 66 T CB 0.341 69.252 68.868 0.073 0.000 0.933 66 T HN 0.322 8.562 8.240 -0.000 0.000 0.442 67 L N 2.943 124.117 121.223 -0.082 0.000 2.322 67 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 67 L C -0.007 176.668 176.870 -0.324 0.000 1.012 67 L CA -1.235 53.558 54.840 -0.079 0.000 0.815 67 L CB 1.286 43.323 42.059 -0.036 0.000 1.295 67 L HN 0.536 8.766 8.230 -0.000 0.000 0.438 68 H N 1.950 121.071 119.070 0.086 0.000 2.489 68 H HA 0.400 4.955 4.556 -0.000 0.000 0.343 68 H C -1.058 174.288 175.328 0.031 0.000 1.086 68 H CA -0.699 55.380 56.048 0.051 0.000 1.198 68 H CB 2.813 32.597 29.762 0.036 0.000 1.490 68 H HN 0.210 8.490 8.280 -0.000 0.000 0.504 69 L N 4.082 125.375 121.223 0.117 0.000 2.287 69 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 69 L C -1.014 175.894 176.870 0.063 0.000 1.022 69 L CA -0.530 54.351 54.840 0.068 0.000 0.814 69 L CB 1.052 43.136 42.059 0.042 0.000 1.217 69 L HN 0.288 8.518 8.230 -0.000 0.000 0.420 70 V N 6.376 126.318 119.914 0.047 0.000 2.483 70 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 70 V C 0.011 176.119 176.094 0.023 0.000 1.035 70 V CA -0.610 61.709 62.300 0.032 0.000 0.896 70 V CB 1.705 33.543 31.823 0.025 0.000 0.986 70 V HN 0.597 8.787 8.190 -0.000 0.000 0.447 71 L N 5.694 126.928 121.223 0.019 0.000 2.272 71 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 71 L C 0.372 177.249 176.870 0.011 0.000 1.032 71 L CA -0.676 54.173 54.840 0.015 0.000 0.810 71 L CB 1.096 43.163 42.059 0.014 0.000 1.205 71 L HN 0.469 8.699 8.230 -0.000 0.000 0.422 72 R N 5.119 125.625 120.500 0.010 0.000 3.266 72 R HA 0.381 4.721 4.340 -0.000 0.000 0.224 72 R C -0.565 175.740 176.300 0.007 0.000 1.525 72 R CA -0.164 55.940 56.100 0.008 0.000 1.364 72 R CB -0.409 29.896 30.300 0.008 0.000 1.276 72 R HN 0.538 8.808 8.270 -0.000 0.000 0.660 73 L N 1.579 122.806 121.223 0.007 0.000 2.375 73 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 73 L C 0.741 177.614 176.870 0.005 0.000 1.058 73 L CA -0.786 54.057 54.840 0.006 0.000 0.803 73 L CB 1.095 43.158 42.059 0.006 0.000 1.212 73 L HN 0.136 8.366 8.230 -0.000 0.000 0.451 74 R N 0.275 120.778 120.500 0.005 0.000 2.338 74 R HA 0.577 4.917 4.340 -0.000 0.000 0.317 74 R C -0.133 176.169 176.300 0.003 0.000 0.968 74 R CA -0.429 55.673 56.100 0.004 0.000 0.849 74 R CB 1.770 32.072 30.300 0.004 0.000 1.128 74 R HN 0.820 9.090 8.270 -0.000 0.000 0.448 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 8.290 8.290 -0.000 0.000 0.925