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 2pe9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 4.445 4.480 -0.058 0.000 0.000 1 M C 0.000 176.234 176.300 -0.111 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.059 0.000 0.000 2 Q N 1.144 120.858 119.800 -0.144 0.000 2.230 2 Q HA 1.049 5.451 4.340 -0.247 -0.210 0.253 2 Q C 0.119 175.898 176.000 -0.368 0.000 0.919 2 Q CA -0.895 54.749 55.803 -0.264 0.000 0.908 2 Q CB 1.767 30.329 28.738 -0.294 0.000 1.245 2 Q HN 0.257 8.462 8.270 -0.109 0.000 0.437 3 I N -5.188 115.091 120.570 -0.485 0.000 3.145 3 I HA 0.682 4.710 4.170 -0.367 -0.078 0.313 3 I C -2.257 173.432 176.117 -0.713 0.000 1.122 3 I CA -1.930 59.099 61.300 -0.451 0.000 0.987 3 I CB 4.255 42.128 38.000 -0.212 0.000 1.236 3 I HN 0.518 8.458 8.210 -0.449 0.000 0.453 4 F N -0.908 119.025 119.950 -0.028 0.000 2.520 4 F HA 0.916 5.628 4.527 -0.032 -0.205 0.322 4 F C -0.941 174.824 175.800 -0.057 0.000 1.103 4 F CA -2.302 55.676 58.000 -0.037 0.000 0.926 4 F CB 3.633 42.612 39.000 -0.035 0.000 1.154 4 F HN 0.502 8.823 8.300 0.036 0.000 0.453 5 V N 1.741 121.727 119.914 0.120 0.000 2.444 5 V HA 0.624 4.961 4.120 -0.007 -0.221 0.294 5 V C -0.829 175.277 176.094 0.020 0.000 1.022 5 V CA -1.485 60.834 62.300 0.030 0.000 0.850 5 V CB 2.047 33.878 31.823 0.014 0.000 0.992 5 V HN 1.094 9.265 8.190 0.151 0.110 0.426 6 K N 8.010 128.382 120.400 -0.046 0.000 2.138 6 K HA 0.914 5.444 4.320 0.006 -0.206 0.263 6 K C -0.154 176.463 176.600 0.028 0.000 0.965 6 K CA -1.168 55.107 56.287 -0.019 0.000 0.868 6 K CB 2.967 35.431 32.500 -0.060 0.000 1.083 6 K HN 0.772 8.947 8.250 -0.125 0.000 0.443 7 T N 0.537 115.113 114.554 0.037 0.000 2.936 7 T HA 0.438 4.817 4.350 0.048 0.000 0.282 7 T C 1.884 176.614 174.700 0.050 0.000 1.003 7 T CA -2.302 59.823 62.100 0.043 0.000 1.005 7 T CB 2.389 71.275 68.868 0.030 0.000 1.097 7 T HN 0.524 8.782 8.240 0.030 0.000 0.532 8 L N -0.238 121.011 121.223 0.044 0.000 2.353 8 L HA -0.090 4.277 4.340 0.046 0.000 0.220 8 L C 1.219 178.106 176.870 0.027 0.000 1.133 8 L CA 2.400 57.262 54.840 0.037 0.000 0.798 8 L CB -0.412 41.664 42.059 0.027 0.000 0.922 8 L HN 0.638 8.891 8.230 0.039 0.000 0.445 9 T N -5.016 109.552 114.554 0.024 0.000 3.107 9 T HA -0.015 4.344 4.350 0.015 0.000 0.249 9 T C 1.025 175.735 174.700 0.017 0.000 1.096 9 T CA -0.301 61.810 62.100 0.018 0.000 1.012 9 T CB 0.734 69.611 68.868 0.014 0.000 0.977 9 T HN -0.559 7.650 8.240 0.026 0.046 0.527 10 G N 2.445 111.258 108.800 0.022 0.000 2.141 10 G HA2 -0.427 3.547 3.960 0.024 0.000 0.231 10 G HA3 -0.427 3.541 3.960 0.013 0.000 0.231 10 G C -1.429 173.479 174.900 0.014 0.000 0.984 10 G CA -0.222 44.889 45.100 0.018 0.000 0.660 10 G HN -0.312 7.809 8.290 0.029 0.186 0.525 11 K N 0.825 121.235 120.400 0.017 0.000 2.143 11 K HA 0.210 4.537 4.320 0.013 0.000 0.272 11 K C -1.234 175.378 176.600 0.021 0.000 1.001 11 K CA -0.711 55.586 56.287 0.017 0.000 0.915 11 K CB 1.745 34.256 32.500 0.019 0.000 1.047 11 K HN -0.312 7.950 8.250 0.021 0.000 0.458 12 T N 5.456 120.025 114.554 0.025 0.000 2.792 12 T HA 0.547 5.094 4.350 0.044 -0.171 0.280 12 T C -0.829 173.923 174.700 0.086 0.000 0.990 12 T CA -0.863 61.265 62.100 0.047 0.000 0.960 12 T CB 1.465 70.343 68.868 0.017 0.000 0.939 12 T HN 0.122 8.375 8.240 0.022 0.000 0.439 13 I N 7.227 127.859 120.570 0.104 0.000 2.441 13 I HA 0.295 4.515 4.170 0.082 0.000 0.295 13 I C -1.191 174.998 176.117 0.119 0.000 0.994 13 I CA -1.228 60.126 61.300 0.089 0.000 1.144 13 I CB 2.687 40.711 38.000 0.040 0.000 1.314 13 I HN 1.137 9.287 8.210 0.095 0.117 0.445 14 T N 8.093 122.691 114.554 0.073 0.000 2.794 14 T HA 0.658 5.059 4.350 -0.226 -0.187 0.280 14 T C -0.912 173.712 174.700 -0.127 0.000 0.987 14 T CA -0.155 61.899 62.100 -0.078 0.000 0.993 14 T CB 0.816 69.673 68.868 -0.018 0.000 0.939 14 T HN 0.374 8.655 8.240 0.067 0.000 0.449 15 L N 4.078 125.175 121.223 -0.210 0.000 2.354 15 L HA 0.501 4.780 4.340 -0.101 0.000 0.264 15 L C -1.949 174.821 176.870 -0.166 0.000 1.008 15 L CA -1.479 53.275 54.840 -0.144 0.000 0.819 15 L CB 3.976 45.968 42.059 -0.112 0.000 1.339 15 L HN 0.571 8.601 8.230 -0.334 0.000 0.420 16 E N 2.541 122.674 120.200 -0.113 0.000 2.134 16 E HA 0.404 4.807 4.350 -0.125 -0.128 0.278 16 E C -0.956 175.594 176.600 -0.084 0.000 0.959 16 E CA -0.811 55.529 56.400 -0.101 0.000 0.783 16 E CB 0.897 30.553 29.700 -0.072 0.000 1.095 16 E HN 0.270 8.578 8.360 -0.087 0.000 0.399 17 V N -0.646 119.216 119.914 -0.088 0.000 3.181 17 V HA 0.873 5.064 4.120 -0.058 -0.106 0.308 17 V C -1.444 174.614 176.094 -0.061 0.000 1.214 17 V CA -3.408 58.849 62.300 -0.071 0.000 1.053 17 V CB 4.118 35.894 31.823 -0.080 0.000 1.069 17 V HN 0.936 8.957 8.190 -0.101 0.108 0.441 18 E N -0.116 120.055 120.200 -0.048 0.000 2.244 18 E HA 0.513 4.839 4.350 -0.041 0.000 0.266 18 E C -1.507 175.070 176.600 -0.038 0.000 0.914 18 E CA -3.726 52.651 56.400 -0.040 0.000 0.794 18 E CB 1.192 30.874 29.700 -0.031 0.000 1.210 18 E HN 0.432 9.177 8.360 -0.045 -0.412 0.414 19 P HA -0.104 4.292 4.420 -0.040 0.000 0.221 19 P C -0.027 177.258 177.300 -0.025 0.000 1.145 19 P CA 2.289 65.370 63.100 -0.033 0.000 0.795 19 P CB 0.193 31.875 31.700 -0.029 0.000 0.775 20 S N -7.031 108.656 115.700 -0.022 0.000 2.593 20 S HA -0.097 4.364 4.470 -0.016 0.000 0.217 20 S C -0.321 174.270 174.600 -0.014 0.000 0.966 20 S CA 0.122 58.312 58.200 -0.017 0.000 0.914 20 S CB -0.614 62.577 63.200 -0.016 0.000 0.776 20 S HN -0.314 7.942 8.310 -0.024 0.040 0.523 21 D N 4.179 124.568 120.400 -0.018 0.000 2.382 21 D HA 0.088 4.719 4.640 -0.014 0.000 0.245 21 D C -0.228 176.068 176.300 -0.006 0.000 1.120 21 D CA 1.182 55.172 54.000 -0.016 0.000 0.890 21 D CB 0.879 41.663 40.800 -0.026 0.000 1.201 21 D HN -0.129 8.039 8.370 -0.024 0.188 0.433 22 T N -1.884 112.670 114.554 -0.001 0.000 2.899 22 T HA 0.158 4.642 4.350 0.022 -0.120 0.284 22 T C 1.265 175.971 174.700 0.010 0.000 1.004 22 T CA -0.694 61.413 62.100 0.012 0.000 1.043 22 T CB 2.368 71.242 68.868 0.011 0.000 1.013 22 T HN -0.119 8.118 8.240 -0.005 0.000 0.518 23 I N 2.228 122.814 120.570 0.026 0.000 2.286 23 I HA -0.411 3.757 4.170 -0.004 0.000 0.248 23 I C 1.495 177.614 176.117 0.004 0.000 1.115 23 I CA 2.679 63.986 61.300 0.012 0.000 1.392 23 I CB -1.405 36.611 38.000 0.028 0.000 1.065 23 I HN 0.468 8.706 8.210 0.046 0.000 0.418 24 E N 0.383 120.589 120.200 0.010 0.000 2.118 24 E HA -0.447 3.906 4.350 0.005 0.000 0.195 24 E C 1.936 178.535 176.600 -0.001 0.000 0.992 24 E CA 3.521 59.925 56.400 0.006 0.000 0.804 24 E CB -0.374 29.331 29.700 0.008 0.000 0.741 24 E HN -0.290 8.073 8.360 0.018 0.007 0.458 25 N N -0.312 118.386 118.700 -0.003 0.000 2.142 25 N HA -0.243 4.493 4.740 -0.007 0.000 0.186 25 N C 2.502 178.003 175.510 -0.014 0.000 1.023 25 N CA 2.946 55.991 53.050 -0.008 0.000 0.852 25 N CB -0.270 38.211 38.487 -0.010 0.000 0.998 25 N HN -0.441 7.834 8.380 0.000 0.105 0.424 26 V N 1.416 121.320 119.914 -0.017 0.000 2.343 26 V HA -0.605 3.497 4.120 -0.030 0.000 0.247 26 V C 1.406 177.489 176.094 -0.019 0.000 1.051 26 V CA 4.774 67.059 62.300 -0.025 0.000 1.036 26 V CB -0.222 31.581 31.823 -0.033 0.000 0.654 26 V HN 0.084 8.179 8.190 -0.014 0.087 0.451 27 K N -1.016 119.376 120.400 -0.013 0.000 2.097 27 K HA -0.331 3.984 4.320 -0.008 0.000 0.206 27 K C 2.308 178.904 176.600 -0.007 0.000 1.049 27 K CA 3.485 59.768 56.287 -0.008 0.000 0.933 27 K CB -0.332 32.166 32.500 -0.003 0.000 0.717 27 K HN 0.125 8.369 8.250 -0.011 0.000 0.442 28 A N -0.611 122.204 122.820 -0.007 0.000 1.933 28 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 28 A C 2.078 179.656 177.584 -0.009 0.000 1.175 28 A CA 3.019 55.052 52.037 -0.007 0.000 0.628 28 A CB -0.635 18.361 19.000 -0.007 0.000 0.814 28 A HN -0.055 8.001 8.150 -0.008 0.089 0.444 29 K N -1.200 119.192 120.400 -0.014 0.000 2.097 29 K HA -0.303 4.007 4.320 -0.016 0.000 0.205 29 K C 2.478 179.069 176.600 -0.014 0.000 1.050 29 K CA 3.164 59.441 56.287 -0.017 0.000 0.938 29 K CB -0.126 32.359 32.500 -0.025 0.000 0.718 29 K HN -0.519 7.615 8.250 -0.015 0.106 0.442 30 I N -0.074 120.488 120.570 -0.012 0.000 2.226 30 I HA -0.540 3.625 4.170 -0.008 0.000 0.245 30 I C 1.383 177.498 176.117 -0.004 0.000 1.100 30 I CA 3.929 65.225 61.300 -0.007 0.000 1.374 30 I CB -0.295 37.702 38.000 -0.005 0.000 1.057 30 I HN -0.190 7.926 8.210 -0.014 0.086 0.413 31 Q N 1.221 121.019 119.800 -0.003 0.000 2.084 31 Q HA -0.418 4.033 4.340 0.000 -0.111 0.202 31 Q C 2.464 178.463 176.000 -0.002 0.000 0.978 31 Q CA 3.397 59.199 55.803 -0.002 0.000 0.844 31 Q CB -0.271 28.466 28.738 -0.002 0.000 0.898 31 Q HN 0.117 8.304 8.270 -0.005 0.080 0.426 32 D N -0.714 119.684 120.400 -0.004 0.000 2.117 32 D HA -0.214 4.424 4.640 -0.003 0.000 0.197 32 D C 1.718 178.016 176.300 -0.003 0.000 0.987 32 D CA 2.700 56.697 54.000 -0.004 0.000 0.829 32 D CB -0.069 40.727 40.800 -0.007 0.000 0.961 32 D HN -0.406 7.960 8.370 -0.006 0.000 0.460 33 K N -1.915 118.483 120.400 -0.004 0.000 2.098 33 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 33 K C 1.901 178.502 176.600 0.002 0.000 1.051 33 K CA 1.869 58.156 56.287 -0.002 0.000 0.957 33 K CB 1.006 33.504 32.500 -0.003 0.000 0.738 33 K HN -0.635 7.521 8.250 -0.005 0.091 0.447 34 E N -4.951 115.250 120.200 0.002 0.000 2.490 34 E HA 0.103 4.456 4.350 0.005 0.000 0.209 34 E C 0.663 177.265 176.600 0.004 0.000 0.971 34 E CA -0.322 56.081 56.400 0.005 0.000 0.988 34 E CB 0.957 30.661 29.700 0.006 0.000 1.029 34 E HN 0.153 8.402 8.360 0.001 0.112 0.496 35 G N -0.239 108.563 108.800 0.003 0.000 2.143 35 G HA2 -0.427 3.600 3.960 0.002 0.000 0.249 35 G HA3 -0.427 3.534 3.960 0.003 0.000 0.249 35 G C -0.563 174.339 174.900 0.003 0.000 0.981 35 G CA 0.605 45.707 45.100 0.003 0.000 0.665 35 G HN 0.033 8.213 8.290 0.002 0.112 0.528 36 I N 1.705 122.277 120.570 0.004 0.000 2.337 36 I HA 0.135 4.308 4.170 0.005 0.000 0.291 36 I C -1.850 174.269 176.117 0.004 0.000 1.046 36 I CA -3.075 58.228 61.300 0.005 0.000 1.324 36 I CB 0.329 38.332 38.000 0.006 0.000 1.409 36 I HN -0.499 7.660 8.210 0.004 0.053 0.494 37 P HA 0.093 4.514 4.420 0.002 0.000 0.264 37 P C -1.219 176.084 177.300 0.004 0.000 1.193 37 P CA -1.083 62.020 63.100 0.003 0.000 0.763 37 P CB -0.625 31.077 31.700 0.003 0.000 0.810 38 P HA -0.283 4.139 4.420 0.003 0.000 0.217 38 P C 0.968 178.271 177.300 0.005 0.000 1.148 38 P CA 2.457 65.559 63.100 0.004 0.000 0.834 38 P CB 0.014 31.716 31.700 0.003 0.000 0.783 39 D N -5.246 115.158 120.400 0.005 0.000 2.312 39 D HA -0.170 4.474 4.640 0.007 0.000 0.211 39 D C 0.530 176.834 176.300 0.006 0.000 0.964 39 D CA 1.894 55.897 54.000 0.006 0.000 0.877 39 D CB -1.009 39.795 40.800 0.006 0.000 0.924 39 D HN 0.305 8.650 8.370 0.005 0.028 0.515 40 Q N -4.369 115.434 119.800 0.006 0.000 2.282 40 Q HA 0.125 4.469 4.340 0.007 0.000 0.206 40 Q C -0.905 175.100 176.000 0.008 0.000 0.878 40 Q CA -0.396 55.411 55.803 0.007 0.000 0.944 40 Q CB 1.346 30.088 28.738 0.007 0.000 1.100 40 Q HN -0.266 7.840 8.270 0.006 0.168 0.509 41 Q N -0.924 118.881 119.800 0.008 0.000 2.282 41 Q HA 0.574 5.071 4.340 0.012 -0.150 0.260 41 Q C -0.450 175.556 176.000 0.010 0.000 0.964 41 Q CA -0.959 54.850 55.803 0.010 0.000 0.880 41 Q CB 2.647 31.390 28.738 0.008 0.000 1.286 41 Q HN -0.775 7.317 8.270 0.007 0.182 0.445 42 R N 2.792 123.300 120.500 0.013 0.000 2.476 42 R HA 0.325 4.670 4.340 0.008 0.000 0.305 42 R C -1.898 174.413 176.300 0.018 0.000 0.965 42 R CA -1.238 54.870 56.100 0.013 0.000 0.867 42 R CB 2.793 33.101 30.300 0.013 0.000 1.176 42 R HN 0.643 8.924 8.270 0.017 0.000 0.447 43 L N 4.046 125.274 121.223 0.008 0.000 2.307 43 L HA 0.797 5.343 4.340 0.039 -0.183 0.284 43 L C -1.172 175.707 176.870 0.014 0.000 1.023 43 L CA -1.053 53.796 54.840 0.014 0.000 0.810 43 L CB 2.159 44.210 42.059 -0.013 0.000 1.231 43 L HN 0.521 8.750 8.230 -0.002 0.000 0.423 44 I N 2.410 123.023 120.570 0.072 0.000 2.509 44 I HA 0.695 5.091 4.170 0.030 -0.208 0.293 44 I C -1.982 174.256 176.117 0.201 0.000 1.020 44 I CA -1.199 60.150 61.300 0.083 0.000 1.088 44 I CB 3.961 41.994 38.000 0.056 0.000 1.267 44 I HN 0.826 9.101 8.210 0.109 0.000 0.430 45 F N 7.168 127.104 119.950 -0.024 0.000 2.557 45 F HA 0.536 5.127 4.527 0.107 0.000 0.316 45 F C -1.247 174.567 175.800 0.022 0.000 1.141 45 F CA -1.144 56.865 58.000 0.015 0.000 0.922 45 F CB 3.988 42.951 39.000 -0.062 0.000 1.194 45 F HN 0.668 9.034 8.300 0.110 0.000 0.443 46 A N 7.598 129.953 122.820 -0.775 0.000 2.783 46 A HA -0.313 3.720 4.320 -0.478 0.000 0.292 46 A C -0.150 177.308 177.584 -0.210 0.000 1.495 46 A CA 1.082 52.790 52.037 -0.550 0.000 0.787 46 A CB -2.001 16.614 19.000 -0.642 0.000 1.017 46 A HN 0.833 8.483 8.150 -0.834 0.000 0.516 47 G N -5.329 103.381 108.800 -0.149 0.000 2.179 47 G HA2 -0.347 3.554 3.960 -0.098 0.000 0.260 47 G HA3 -0.347 3.564 3.960 -0.081 0.000 0.260 47 G C -0.424 174.456 174.900 -0.032 0.000 0.977 47 G CA 0.091 45.139 45.100 -0.086 0.000 0.641 47 G HN 0.282 8.462 8.290 -0.164 0.012 0.533 48 K N 1.071 121.468 120.400 -0.004 0.000 2.221 48 K HA 0.235 4.572 4.320 0.030 0.000 0.258 48 K C -1.280 175.317 176.600 -0.004 0.000 0.944 48 K CA -1.408 54.897 56.287 0.030 0.000 0.823 48 K CB 1.552 34.113 32.500 0.102 0.000 1.113 48 K HN -0.170 7.885 8.250 -0.012 0.189 0.431 49 Q N 4.923 124.723 119.800 0.000 0.000 2.296 49 Q HA 0.176 4.667 4.340 -0.026 -0.167 0.262 49 Q C -0.398 175.561 176.000 -0.068 0.000 0.981 49 Q CA -0.101 55.689 55.803 -0.021 0.000 0.905 49 Q CB 0.744 29.485 28.738 0.005 0.000 1.186 49 Q HN 0.395 8.678 8.270 0.022 0.000 0.399 50 L N 7.513 128.645 121.223 -0.151 0.000 2.326 50 L HA 0.102 4.187 4.340 -0.426 0.000 0.278 50 L C -0.144 176.706 176.870 -0.033 0.000 1.092 50 L CA -0.538 54.146 54.840 -0.259 0.000 0.810 50 L CB 0.299 42.133 42.059 -0.374 0.000 1.153 50 L HN 0.501 8.663 8.230 -0.113 0.000 0.439 51 E N 2.600 122.858 120.200 0.097 0.000 2.277 51 E HA 0.027 4.413 4.350 0.060 0.000 0.274 51 E C 0.491 177.142 176.600 0.085 0.000 1.022 51 E CA -0.628 55.831 56.400 0.099 0.000 0.853 51 E CB 1.354 31.131 29.700 0.128 0.000 1.086 51 E HN -0.571 7.926 8.360 0.229 0.000 0.397 52 D N 2.061 122.492 120.400 0.052 0.000 2.264 52 D HA -0.146 4.514 4.640 0.034 0.000 0.208 52 D C 1.089 177.415 176.300 0.043 0.000 0.966 52 D CA 2.486 56.509 54.000 0.039 0.000 0.864 52 D CB -0.175 40.640 40.800 0.025 0.000 0.933 52 D HN 0.315 8.712 8.370 0.045 0.000 0.499 53 G N -3.669 105.161 108.800 0.050 0.000 3.042 53 G HA2 0.016 3.993 3.960 0.028 0.000 0.212 53 G HA3 0.016 3.995 3.960 0.032 0.000 0.212 53 G C -0.181 174.746 174.900 0.044 0.000 1.166 53 G CA -0.572 44.551 45.100 0.038 0.000 0.767 53 G HN 0.179 8.464 8.290 0.057 0.039 0.546 54 R N -1.068 119.481 120.500 0.081 0.000 2.856 54 R HA 0.465 4.823 4.340 0.029 0.000 0.258 54 R C -0.878 175.481 176.300 0.098 0.000 1.066 54 R CA -2.884 53.267 56.100 0.085 0.000 1.045 54 R CB 2.067 32.459 30.300 0.154 0.000 1.178 54 R HN -0.772 7.494 8.270 0.103 0.066 0.499 55 T N -3.429 111.163 114.554 0.062 0.000 2.948 55 T HA 0.572 5.072 4.350 0.054 -0.117 0.285 55 T C 1.205 175.969 174.700 0.106 0.000 1.019 55 T CA -2.382 59.751 62.100 0.056 0.000 1.013 55 T CB 2.950 71.823 68.868 0.008 0.000 1.117 55 T HN -0.098 8.440 8.240 0.010 -0.292 0.533 56 L N -0.157 121.099 121.223 0.056 0.000 2.042 56 L HA -0.364 4.019 4.340 0.072 0.000 0.210 56 L C 2.086 178.969 176.870 0.022 0.000 1.076 56 L CA 3.519 58.380 54.840 0.034 0.000 0.749 56 L CB -0.511 41.523 42.059 -0.042 0.000 0.893 56 L HN 0.092 8.335 8.230 0.023 0.000 0.432 57 S N -1.636 114.059 115.700 -0.008 0.000 2.399 57 S HA -0.305 4.149 4.470 -0.026 0.000 0.231 57 S C 2.369 176.942 174.600 -0.045 0.000 1.022 57 S CA 2.804 60.989 58.200 -0.025 0.000 0.983 57 S CB -0.403 62.780 63.200 -0.028 0.000 0.803 57 S HN -0.153 8.151 8.310 -0.010 0.000 0.480 58 D N 2.224 122.574 120.400 -0.083 0.000 2.218 58 D HA -0.179 4.359 4.640 -0.171 0.000 0.204 58 D C 0.688 176.788 176.300 -0.333 0.000 0.976 58 D CA 2.285 56.150 54.000 -0.225 0.000 0.853 58 D CB -0.300 40.304 40.800 -0.326 0.000 0.939 58 D HN -0.482 7.740 8.370 -0.048 0.119 0.481 59 Y N -3.894 116.387 120.300 -0.031 0.000 2.493 59 Y HA -0.009 4.565 4.550 0.041 0.000 0.275 59 Y C -1.177 174.708 175.900 -0.027 0.000 1.183 59 Y CA -0.292 57.801 58.100 -0.012 0.000 1.258 59 Y CB 0.003 38.434 38.460 -0.047 0.000 1.108 59 Y HN -0.769 7.404 8.280 0.060 0.143 0.521 60 N N -3.351 115.382 118.700 0.055 0.000 2.721 60 N HA -0.447 4.300 4.740 0.012 0.000 0.249 60 N C -1.168 174.337 175.510 -0.007 0.000 1.072 60 N CA 1.602 54.675 53.050 0.039 0.000 0.710 60 N CB -2.096 36.441 38.487 0.084 0.000 0.993 60 N HN -0.254 7.926 8.380 0.009 0.205 0.547 61 I N -0.250 120.241 120.570 -0.132 0.000 2.396 61 I HA -0.258 3.676 4.170 -0.394 0.000 0.289 61 I C -0.671 175.369 176.117 -0.129 0.000 1.056 61 I CA 0.937 62.054 61.300 -0.305 0.000 1.365 61 I CB -0.456 37.252 38.000 -0.487 0.000 1.407 61 I HN -0.651 7.495 8.210 -0.089 0.011 0.509 62 Q N 6.656 126.422 119.800 -0.057 0.000 2.240 62 Q HA 0.370 4.696 4.340 -0.023 0.000 0.260 62 Q C -0.628 175.369 176.000 -0.005 0.000 1.018 62 Q CA -1.820 53.977 55.803 -0.010 0.000 0.898 62 Q CB 3.436 32.194 28.738 0.034 0.000 1.301 62 Q HN -0.330 7.922 8.270 -0.029 0.000 0.469 63 K N -0.599 119.801 120.400 0.001 0.000 2.527 63 K HA -0.315 3.985 4.320 -0.033 0.000 0.278 63 K C 0.298 176.930 176.600 0.054 0.000 0.981 63 K CA 1.136 57.425 56.287 0.002 0.000 1.009 63 K CB -0.221 32.282 32.500 0.005 0.000 0.895 63 K HN 0.252 8.503 8.250 0.001 0.000 0.493 64 E N -1.262 118.976 120.200 0.063 0.000 3.070 64 E HA -0.422 4.123 4.350 0.324 0.000 0.285 64 E C -0.946 175.820 176.600 0.277 0.000 0.972 64 E CA 1.033 57.578 56.400 0.241 0.000 0.915 64 E CB -1.678 28.179 29.700 0.262 0.000 1.466 64 E HN 0.543 8.889 8.360 -0.024 0.000 0.432 65 S N -1.370 114.431 115.700 0.169 0.000 2.580 65 S HA -0.006 4.625 4.470 0.268 0.000 0.274 65 S C -0.837 173.924 174.600 0.267 0.000 1.329 65 S CA 1.098 59.428 58.200 0.217 0.000 1.036 65 S CB 1.360 64.611 63.200 0.085 0.000 0.919 65 S HN -0.604 7.707 8.310 0.071 0.041 0.515 66 T N 4.927 119.661 114.554 0.301 0.000 2.770 66 T HA 0.494 5.180 4.350 0.226 -0.201 0.283 66 T C -0.779 174.015 174.700 0.157 0.000 0.988 66 T CA -0.218 61.995 62.100 0.189 0.000 0.957 66 T CB 1.244 70.148 68.868 0.060 0.000 0.930 66 T HN 0.075 8.530 8.240 0.358 0.000 0.443 67 L N 5.620 126.879 121.223 0.060 0.000 2.334 67 L HA 0.277 4.790 4.340 0.287 0.000 0.270 67 L C -1.244 175.522 176.870 -0.174 0.000 1.018 67 L CA -1.010 53.876 54.840 0.077 0.000 0.811 67 L CB 2.203 44.304 42.059 0.071 0.000 1.271 67 L HN 1.135 9.278 8.230 0.047 0.115 0.443 68 H N -0.858 118.266 119.070 0.090 0.000 2.466 68 H HA 0.376 4.962 4.556 0.050 0.000 0.338 68 H C -1.255 174.093 175.328 0.033 0.000 1.091 68 H CA -0.551 55.526 56.048 0.049 0.000 1.207 68 H CB 2.254 32.032 29.762 0.025 0.000 1.466 68 H HN 0.699 9.123 8.280 0.241 0.000 0.493 69 L N 3.960 125.256 121.223 0.121 0.000 2.307 69 L HA 0.682 5.212 4.340 0.063 -0.153 0.284 69 L C -2.009 174.902 176.870 0.069 0.000 1.023 69 L CA -0.988 53.895 54.840 0.072 0.000 0.810 69 L CB 2.543 44.628 42.059 0.043 0.000 1.231 69 L HN 0.295 8.592 8.230 0.111 0.000 0.423 70 V N 6.495 126.438 119.914 0.048 0.000 2.680 70 V HA 0.327 4.469 4.120 0.036 0.000 0.309 70 V C -1.730 174.378 176.094 0.023 0.000 1.052 70 V CA -1.482 60.839 62.300 0.034 0.000 0.908 70 V CB 3.631 35.471 31.823 0.027 0.000 1.001 70 V HN 0.902 9.117 8.190 0.042 0.000 0.431 71 L N 3.223 124.457 121.223 0.019 0.000 2.325 71 L HA 0.782 5.314 4.340 0.014 -0.184 0.278 71 L C -0.531 176.345 176.870 0.011 0.000 1.023 71 L CA -1.499 53.350 54.840 0.014 0.000 0.811 71 L CB 2.316 44.383 42.059 0.013 0.000 1.249 71 L HN 0.203 8.444 8.230 0.019 0.000 0.431 72 R N 0.000 120.505 120.500 0.009 0.000 2.786 72 R HA 0.000 4.344 4.340 0.007 0.000 0.208 72 R CA 0.000 56.104 56.100 0.007 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 8.276 8.270 0.009 0.000 0.535