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 2cr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVHV EDALTYLDQV KIRFGSDPAT YNGFLEIMKE FKSQSIDTPG DATA SEQUENCE VIRRVSQLFH EHPDLIVGFN AFLPSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.877 116.575 115.700 -0.003 0.000 2.590 2 S HA 0.071 4.538 4.470 -0.005 0.000 0.286 2 S C -1.808 172.791 174.600 -0.002 0.000 1.147 2 S CA -0.257 57.941 58.200 -0.003 0.000 0.963 2 S CB 2.790 65.990 63.200 -0.001 0.000 1.124 2 S HN -0.066 8.243 8.310 -0.003 0.000 0.458 3 S N 3.784 119.481 115.700 -0.004 0.000 2.481 3 S HA 0.087 4.555 4.470 -0.003 0.000 0.282 3 S C -0.139 174.463 174.600 0.003 0.000 1.243 3 S CA 0.582 58.779 58.200 -0.004 0.000 1.078 3 S CB -0.146 63.047 63.200 -0.011 0.000 0.916 3 S HN 0.305 8.611 8.310 -0.007 0.000 0.495 4 G N 4.239 113.044 108.800 0.008 0.000 2.476 4 G HA2 -0.040 3.933 3.960 0.023 0.000 0.309 4 G HA3 -0.040 3.930 3.960 0.017 0.000 0.309 4 G C -1.513 173.400 174.900 0.022 0.000 1.575 4 G CA -0.022 45.088 45.100 0.018 0.000 0.913 4 G HN 0.016 8.310 8.290 0.006 0.000 0.623 5 S N 4.432 120.152 115.700 0.034 0.000 2.667 5 S HA 0.227 4.713 4.470 0.027 0.000 0.304 5 S C -0.507 174.116 174.600 0.039 0.000 1.135 5 S CA -0.292 57.930 58.200 0.037 0.000 1.125 5 S CB 0.843 64.072 63.200 0.048 0.000 0.996 5 S HN 0.063 8.398 8.310 0.043 0.000 0.474 6 S N 3.188 118.900 115.700 0.019 0.000 2.632 6 S HA 0.142 4.618 4.470 0.011 0.000 0.271 6 S C 0.192 174.781 174.600 -0.018 0.000 1.260 6 S CA 0.432 58.634 58.200 0.003 0.000 1.010 6 S CB 0.768 63.965 63.200 -0.005 0.000 0.965 6 S HN 0.382 8.700 8.310 0.015 0.000 0.534 7 G N 1.357 110.128 108.800 -0.049 0.000 2.830 7 G HA2 -0.191 3.692 3.960 -0.129 0.000 0.298 7 G HA3 -0.191 3.699 3.960 -0.117 0.000 0.298 7 G C -1.260 173.558 174.900 -0.137 0.000 1.031 7 G CA -0.650 44.383 45.100 -0.112 0.000 1.179 7 G HN 0.081 8.345 8.290 -0.043 0.000 0.527 8 V N 0.585 120.414 119.914 -0.141 0.000 2.357 8 V HA 0.416 4.535 4.120 -0.002 0.000 0.284 8 V C -0.987 175.033 176.094 -0.124 0.000 1.018 8 V CA -1.477 60.765 62.300 -0.096 0.000 0.841 8 V CB 0.949 32.694 31.823 -0.131 0.000 0.991 8 V HN -0.251 7.857 8.190 -0.137 0.000 0.437 9 H N 5.900 124.953 119.070 -0.028 0.000 2.836 9 H HA -0.051 4.491 4.556 -0.023 0.000 0.368 9 H C 0.401 175.708 175.328 -0.035 0.000 1.164 9 H CA 0.953 56.987 56.048 -0.022 0.000 1.425 9 H CB 0.755 30.515 29.762 -0.003 0.000 1.414 9 H HN 0.236 8.641 8.280 0.208 0.000 0.614 10 V N -0.611 119.357 119.914 0.090 0.000 2.232 10 V HA -0.458 3.660 4.120 -0.002 0.000 0.251 10 V C 0.939 177.054 176.094 0.036 0.000 1.048 10 V CA 2.568 64.889 62.300 0.035 0.000 1.029 10 V CB 0.002 31.847 31.823 0.037 0.000 0.658 10 V HN 0.117 8.370 8.190 0.106 0.000 0.464 11 E N 2.100 122.335 120.200 0.058 0.000 1.943 11 E HA -0.249 4.133 4.350 0.052 0.000 0.254 11 E C -1.107 175.540 176.600 0.078 0.000 1.239 11 E CA 0.617 57.052 56.400 0.059 0.000 1.027 11 E CB -0.917 28.814 29.700 0.051 0.000 1.087 11 E HN 0.151 8.550 8.360 0.066 0.000 0.437 12 D N 2.020 122.457 120.400 0.062 0.000 2.957 12 D HA 0.270 5.002 4.640 0.154 0.000 0.352 12 D C -0.982 175.439 176.300 0.202 0.000 1.352 12 D CA -1.201 52.852 54.000 0.088 0.000 0.831 12 D CB 0.351 41.098 40.800 -0.089 0.000 1.147 12 D HN -0.233 8.141 8.370 0.033 0.016 0.467 13 A N -0.326 122.630 122.820 0.227 0.000 1.919 13 A HA 0.053 4.596 4.320 0.371 0.000 0.211 13 A C 1.387 179.170 177.584 0.332 0.000 1.310 13 A CA 1.511 53.724 52.037 0.293 0.000 0.651 13 A CB -0.166 18.947 19.000 0.188 0.000 0.996 13 A HN 0.010 8.262 8.150 0.169 0.000 0.479 14 L N -5.202 116.159 121.223 0.229 0.000 2.189 14 L HA -0.180 4.276 4.340 0.195 0.000 0.214 14 L C 1.070 178.054 176.870 0.191 0.000 1.097 14 L CA 2.854 57.808 54.840 0.190 0.000 0.764 14 L CB -1.901 40.237 42.059 0.132 0.000 0.900 14 L HN -0.002 8.340 8.230 0.186 0.000 0.436 15 T N 1.245 115.946 114.554 0.246 0.000 2.565 15 T HA -0.484 3.950 4.350 0.140 0.000 0.265 15 T C 2.000 176.759 174.700 0.098 0.000 1.082 15 T CA 4.777 67.012 62.100 0.226 0.000 1.173 15 T CB -0.789 68.332 68.868 0.421 0.000 0.864 15 T HN -0.106 8.268 8.240 0.274 0.031 0.425 16 Y N 1.648 121.900 120.300 -0.080 0.000 2.352 16 Y HA -0.278 3.953 4.550 -0.532 0.000 0.292 16 Y C 1.542 177.337 175.900 -0.175 0.000 1.136 16 Y CA 2.746 60.603 58.100 -0.404 0.000 1.227 16 Y CB -0.164 37.871 38.460 -0.709 0.000 0.991 16 Y HN -0.743 7.800 8.280 0.439 0.000 0.545 17 L N -0.650 120.675 121.223 0.169 0.000 1.955 17 L HA -0.511 3.903 4.340 0.124 0.000 0.213 17 L C 2.054 178.895 176.870 -0.049 0.000 1.072 17 L CA 3.322 58.225 54.840 0.105 0.000 0.755 17 L CB -0.993 41.170 42.059 0.174 0.000 0.888 17 L HN -0.864 7.383 8.230 0.248 0.131 0.432 18 D N -1.920 118.454 120.400 -0.043 0.000 2.106 18 D HA -0.415 4.168 4.640 -0.095 0.000 0.191 18 D C 2.330 178.494 176.300 -0.227 0.000 0.997 18 D CA 3.341 57.276 54.000 -0.108 0.000 0.834 18 D CB 0.179 40.938 40.800 -0.068 0.000 0.956 18 D HN -0.161 8.216 8.370 0.013 0.000 0.448 19 Q N -2.007 117.625 119.800 -0.281 0.000 2.118 19 Q HA -0.394 3.766 4.340 -0.299 0.000 0.211 19 Q C 2.538 178.277 176.000 -0.434 0.000 0.998 19 Q CA 3.040 58.614 55.803 -0.382 0.000 0.872 19 Q CB -0.508 27.909 28.738 -0.535 0.000 0.925 19 Q HN -0.537 7.589 8.270 -0.240 0.000 0.414 20 V N -1.000 118.626 119.914 -0.481 0.000 2.392 20 V HA -0.488 3.373 4.120 -0.432 0.000 0.249 20 V C 1.673 177.618 176.094 -0.249 0.000 1.059 20 V CA 4.637 66.722 62.300 -0.359 0.000 1.051 20 V CB -0.612 31.020 31.823 -0.319 0.000 0.658 20 V HN -0.431 7.450 8.190 -0.509 0.003 0.455 21 K N -0.531 119.575 120.400 -0.490 0.000 2.025 21 K HA -0.291 3.364 4.320 -1.108 0.000 0.207 21 K C 1.992 178.360 176.600 -0.388 0.000 1.049 21 K CA 3.001 58.828 56.287 -0.766 0.000 0.933 21 K CB -0.175 31.817 32.500 -0.846 0.000 0.714 21 K HN -0.341 7.542 8.250 -0.411 0.120 0.438 22 I N -0.809 119.577 120.570 -0.306 0.000 2.127 22 I HA -0.550 3.501 4.170 -0.199 0.000 0.241 22 I C 2.851 178.827 176.117 -0.236 0.000 1.075 22 I CA 3.645 64.806 61.300 -0.232 0.000 1.334 22 I CB -0.167 37.710 38.000 -0.206 0.000 1.040 22 I HN -0.123 7.898 8.210 -0.315 0.000 0.405 23 R N -1.086 119.227 120.500 -0.312 0.000 2.083 23 R HA -0.284 3.859 4.340 -0.328 0.000 0.237 23 R C 1.923 177.935 176.300 -0.480 0.000 1.137 23 R CA 2.739 58.584 56.100 -0.425 0.000 0.951 23 R CB 0.148 30.079 30.300 -0.615 0.000 0.851 23 R HN -0.043 8.028 8.270 -0.331 0.000 0.434 24 F N -2.919 116.903 119.950 -0.213 0.000 2.980 24 F HA 0.145 4.624 4.527 -0.081 0.000 0.299 24 F C -0.441 175.280 175.800 -0.131 0.000 1.211 24 F CA -0.947 56.974 58.000 -0.132 0.000 1.328 24 F CB -1.150 37.806 39.000 -0.073 0.000 1.154 24 F HN -0.529 7.672 8.300 -0.164 0.000 0.528 25 G N 0.008 108.786 108.800 -0.037 0.000 2.414 25 G HA2 -0.306 3.658 3.960 -0.087 0.000 0.215 25 G HA3 -0.306 3.609 3.960 -0.076 0.000 0.215 25 G C 1.109 176.011 174.900 0.002 0.000 1.188 25 G CA 1.587 46.656 45.100 -0.052 0.000 0.783 25 G HN -0.634 7.507 8.290 -0.099 0.089 0.537 26 S N 0.116 115.825 115.700 0.014 0.000 2.515 26 S HA -0.090 4.392 4.470 0.021 0.000 0.231 26 S C -0.385 174.259 174.600 0.074 0.000 0.987 26 S CA 1.272 59.492 58.200 0.033 0.000 0.936 26 S CB 0.191 63.404 63.200 0.022 0.000 0.766 26 S HN -0.010 8.297 8.310 -0.004 0.000 0.528 27 D N 0.844 121.321 120.400 0.127 0.000 2.460 27 D HA 0.462 5.178 4.640 0.128 0.000 0.268 27 D C -1.600 174.801 176.300 0.169 0.000 1.153 27 D CA -2.736 51.369 54.000 0.175 0.000 0.929 27 D CB 1.515 42.491 40.800 0.294 0.000 1.015 27 D HN -0.244 8.034 8.370 0.132 0.170 0.502 28 P HA -0.048 4.468 4.420 0.159 0.000 0.221 28 P C 0.809 178.173 177.300 0.106 0.000 1.150 28 P CA 1.597 64.771 63.100 0.123 0.000 0.800 28 P CB 0.697 32.451 31.700 0.090 0.000 0.787 29 A N -1.752 121.108 122.820 0.067 0.000 1.940 29 A HA -0.279 4.054 4.320 0.021 0.000 0.219 29 A C 2.072 179.645 177.584 -0.019 0.000 1.176 29 A CA 3.033 55.085 52.037 0.026 0.000 0.631 29 A CB -0.967 18.048 19.000 0.025 0.000 0.814 29 A HN 0.279 8.447 8.150 0.074 0.026 0.446 30 T N 1.040 115.565 114.554 -0.048 0.000 2.737 30 T HA -0.311 3.907 4.350 -0.220 0.000 0.265 30 T C 1.650 176.232 174.700 -0.197 0.000 1.038 30 T CA 4.885 66.840 62.100 -0.241 0.000 1.144 30 T CB -0.027 68.475 68.868 -0.609 0.000 0.866 30 T HN -0.690 7.726 8.240 0.014 -0.168 0.434 31 Y N 2.446 122.625 120.300 -0.203 0.000 2.128 31 Y HA -0.495 3.990 4.550 -0.108 0.000 0.284 31 Y C 1.520 177.418 175.900 -0.003 0.000 1.154 31 Y CA 3.250 61.298 58.100 -0.086 0.000 1.149 31 Y CB -0.215 38.232 38.460 -0.022 0.000 0.976 31 Y HN -0.803 7.532 8.280 0.093 0.000 0.505 32 N N -1.245 117.446 118.700 -0.016 0.000 2.011 32 N HA -0.480 4.186 4.740 -0.123 0.000 0.199 32 N C 2.189 177.630 175.510 -0.114 0.000 1.047 32 N CA 3.419 56.420 53.050 -0.082 0.000 0.863 32 N CB -0.630 37.842 38.487 -0.025 0.000 1.056 32 N HN 0.021 8.450 8.380 0.082 0.000 0.427 33 G N -1.353 107.383 108.800 -0.107 0.000 2.503 33 G HA2 -0.377 3.508 3.960 -0.125 0.000 0.221 33 G HA3 -0.377 3.490 3.960 -0.155 0.000 0.221 33 G C 0.939 175.743 174.900 -0.161 0.000 1.131 33 G CA 2.192 47.209 45.100 -0.137 0.000 0.756 33 G HN -0.396 7.838 8.290 -0.093 0.000 0.572 34 F N 2.799 122.558 119.950 -0.319 0.000 2.102 34 F HA -0.385 3.941 4.527 -0.335 0.000 0.298 34 F C 1.198 176.830 175.800 -0.280 0.000 1.105 34 F CA 3.113 60.918 58.000 -0.324 0.000 1.239 34 F CB 0.168 38.998 39.000 -0.284 0.000 0.991 34 F HN -0.937 7.226 8.300 -0.053 0.105 0.474 35 L N -1.956 119.233 121.223 -0.056 0.000 2.043 35 L HA -0.547 3.786 4.340 -0.011 0.000 0.212 35 L C 2.208 178.989 176.870 -0.148 0.000 1.075 35 L CA 3.191 57.969 54.840 -0.103 0.000 0.752 35 L CB -0.613 41.350 42.059 -0.160 0.000 0.891 35 L HN -0.456 7.623 8.230 -0.115 0.083 0.432 36 E N -1.475 118.634 120.200 -0.153 0.000 2.047 36 E HA -0.334 3.955 4.350 -0.101 0.000 0.191 36 E C 2.641 179.138 176.600 -0.171 0.000 0.987 36 E CA 2.874 59.194 56.400 -0.134 0.000 0.799 36 E CB -0.265 29.367 29.700 -0.114 0.000 0.752 36 E HN -0.781 7.485 8.360 -0.148 0.004 0.449 37 I N 0.464 120.879 120.570 -0.257 0.000 2.145 37 I HA -0.515 3.532 4.170 -0.206 0.000 0.244 37 I C 2.523 178.480 176.117 -0.266 0.000 1.075 37 I CA 3.813 64.936 61.300 -0.294 0.000 1.332 37 I CB -0.165 37.563 38.000 -0.452 0.000 1.033 37 I HN -0.203 7.841 8.210 -0.278 0.000 0.410 38 M N -1.978 117.410 119.600 -0.353 0.000 2.065 38 M HA -0.469 3.872 4.480 -0.231 0.000 0.259 38 M C 2.155 178.429 176.300 -0.045 0.000 1.069 38 M CA 3.138 58.306 55.300 -0.221 0.000 1.110 38 M CB -0.921 31.553 32.600 -0.210 0.000 1.328 38 M HN -0.511 7.495 8.290 -0.471 0.002 0.405 39 K N -0.684 119.683 120.400 -0.056 0.000 2.071 39 K HA -0.486 3.839 4.320 0.008 0.000 0.217 39 K C 2.284 178.888 176.600 0.006 0.000 1.054 39 K CA 3.343 59.621 56.287 -0.015 0.000 0.937 39 K CB -0.443 32.036 32.500 -0.036 0.000 0.719 39 K HN -0.607 7.585 8.250 -0.097 0.000 0.454 40 E N -2.605 117.587 120.200 -0.014 0.000 2.065 40 E HA -0.394 3.941 4.350 -0.025 0.000 0.201 40 E C 2.107 178.724 176.600 0.028 0.000 1.016 40 E CA 2.928 59.324 56.400 -0.007 0.000 0.818 40 E CB -0.273 29.415 29.700 -0.021 0.000 0.749 40 E HN -0.721 7.614 8.360 -0.047 -0.002 0.453 41 F N 0.462 120.370 119.950 -0.070 0.000 2.146 41 F HA -0.199 4.306 4.527 -0.036 0.000 0.298 41 F C 2.274 178.057 175.800 -0.029 0.000 1.096 41 F CA 2.745 60.718 58.000 -0.045 0.000 1.275 41 F CB 0.281 39.254 39.000 -0.044 0.000 1.008 41 F HN -0.342 7.984 8.300 0.174 0.078 0.480 42 K N -2.281 118.250 120.400 0.219 0.000 2.515 42 K HA -0.227 4.204 4.320 0.186 0.000 0.196 42 K C 0.316 176.918 176.600 0.003 0.000 1.038 42 K CA 2.203 58.567 56.287 0.129 0.000 0.967 42 K CB -0.152 32.417 32.500 0.114 0.000 0.780 42 K HN 0.141 8.454 8.250 0.227 0.073 0.483 43 S N -2.625 113.051 115.700 -0.039 0.000 2.602 43 S HA 0.128 4.572 4.470 -0.044 0.000 0.240 43 S C -1.389 173.148 174.600 -0.104 0.000 0.992 43 S CA -1.203 56.962 58.200 -0.057 0.000 0.971 43 S CB 0.162 63.339 63.200 -0.039 0.000 0.855 43 S HN -0.715 7.365 8.310 -0.028 0.213 0.481 44 Q N -1.728 117.959 119.800 -0.189 0.000 2.481 44 Q HA -0.345 3.772 4.340 -0.371 0.000 0.272 44 Q C -0.488 175.409 176.000 -0.173 0.000 1.157 44 Q CA 1.572 57.235 55.803 -0.233 0.000 0.935 44 Q CB -2.724 25.919 28.738 -0.158 0.000 1.338 44 Q HN 0.005 7.965 8.270 -0.229 0.172 0.494 45 S N -2.681 112.929 115.700 -0.150 0.000 2.427 45 S HA 0.061 4.482 4.470 -0.082 0.000 0.224 45 S C -0.005 174.544 174.600 -0.083 0.000 1.047 45 S CA 1.765 59.909 58.200 -0.092 0.000 0.953 45 S CB 1.271 64.435 63.200 -0.060 0.000 0.824 45 S HN -0.146 8.048 8.310 -0.162 0.019 0.502 46 I N -3.464 117.053 120.570 -0.088 0.000 3.067 46 I HA 0.504 4.661 4.170 -0.022 0.000 0.312 46 I C -1.610 174.485 176.117 -0.036 0.000 1.073 46 I CA -2.067 59.222 61.300 -0.019 0.000 1.016 46 I CB 3.092 41.129 38.000 0.061 0.000 1.227 46 I HN -0.779 7.361 8.210 -0.117 0.000 0.456 47 D N 0.357 120.806 120.400 0.082 0.000 2.621 47 D HA 0.399 5.085 4.640 0.075 0.000 0.255 47 D C 0.936 177.444 176.300 0.347 0.000 1.122 47 D CA -1.311 52.784 54.000 0.159 0.000 1.096 47 D CB 2.699 43.542 40.800 0.072 0.000 1.282 47 D HN 0.003 8.421 8.370 0.080 0.000 0.619 48 T N 1.664 116.427 114.554 0.349 0.000 2.592 48 T HA -0.254 4.222 4.350 0.211 0.000 0.267 48 T C -0.115 174.672 174.700 0.146 0.000 1.060 48 T CA 6.357 68.591 62.100 0.225 0.000 1.167 48 T CB -0.751 68.200 68.868 0.138 0.000 0.863 48 T HN 0.206 8.633 8.240 0.312 0.000 0.431 49 P HA -0.052 4.415 4.420 0.080 0.000 0.234 49 P C 0.574 177.921 177.300 0.079 0.000 1.167 49 P CA 0.958 64.108 63.100 0.082 0.000 0.763 49 P CB -0.726 31.010 31.700 0.060 0.000 0.835 50 G N -0.913 107.946 108.800 0.098 0.000 2.510 50 G HA2 -0.035 3.954 3.960 0.048 0.000 0.212 50 G HA3 -0.035 3.976 3.960 0.079 -0.003 0.212 50 G C 1.078 176.015 174.900 0.062 0.000 1.151 50 G CA 0.978 46.122 45.100 0.074 0.000 0.817 50 G HN -0.051 8.080 8.290 0.135 0.241 0.534 51 V N 2.899 122.867 119.914 0.090 0.000 2.667 51 V HA -0.244 3.861 4.120 -0.025 0.000 0.252 51 V C 0.760 176.846 176.094 -0.014 0.000 1.065 51 V CA 2.163 64.469 62.300 0.010 0.000 1.083 51 V CB -0.081 31.724 31.823 -0.031 0.000 0.692 51 V HN -0.271 8.007 8.190 0.146 0.000 0.468 52 I N -0.586 120.026 120.570 0.069 0.000 2.315 52 I HA -0.516 3.732 4.170 0.129 0.000 0.248 52 I C 0.992 177.141 176.117 0.053 0.000 1.117 52 I CA 3.778 65.141 61.300 0.105 0.000 1.404 52 I CB -0.679 37.411 38.000 0.151 0.000 1.071 52 I HN -0.767 7.473 8.210 0.094 0.026 0.419 53 R N -0.345 120.174 120.500 0.032 0.000 2.091 53 R HA -0.418 3.940 4.340 0.031 0.000 0.238 53 R C 2.152 178.439 176.300 -0.022 0.000 1.136 53 R CA 3.703 59.811 56.100 0.014 0.000 0.959 53 R CB -0.504 29.802 30.300 0.009 0.000 0.856 53 R HN -0.349 7.944 8.270 0.039 0.000 0.437 54 R N -1.671 118.793 120.500 -0.061 0.000 2.062 54 R HA -0.198 4.080 4.340 -0.104 0.000 0.229 54 R C 2.486 178.686 176.300 -0.167 0.000 1.128 54 R CA 2.640 58.669 56.100 -0.119 0.000 0.960 54 R CB -0.422 29.786 30.300 -0.155 0.000 0.855 54 R HN -0.722 7.517 8.270 -0.052 0.000 0.432 55 V N 0.367 120.177 119.914 -0.173 0.000 2.252 55 V HA -0.491 3.384 4.120 -0.408 0.000 0.249 55 V C 1.692 177.730 176.094 -0.093 0.000 1.056 55 V CA 3.439 65.613 62.300 -0.210 0.000 1.022 55 V CB -1.228 30.546 31.823 -0.081 0.000 0.641 55 V HN -0.151 7.953 8.190 -0.143 0.000 0.445 56 S N -1.041 114.686 115.700 0.044 0.000 2.380 56 S HA -0.494 4.103 4.470 0.211 0.000 0.229 56 S C 1.956 176.617 174.600 0.102 0.000 1.050 56 S CA 3.614 61.887 58.200 0.123 0.000 1.100 56 S CB -0.205 63.059 63.200 0.107 0.000 0.984 56 S HN 0.085 8.421 8.310 0.044 0.000 0.434 57 Q N -0.252 119.556 119.800 0.014 0.000 2.096 57 Q HA -0.328 4.029 4.340 0.029 0.000 0.204 57 Q C 3.045 178.998 176.000 -0.079 0.000 0.982 57 Q CA 2.477 58.264 55.803 -0.027 0.000 0.850 57 Q CB -0.152 28.536 28.738 -0.083 0.000 0.901 57 Q HN -0.791 7.472 8.270 -0.011 0.000 0.422 58 L N 1.192 122.307 121.223 -0.180 0.000 1.955 58 L HA -0.252 3.930 4.340 -0.265 0.000 0.213 58 L C 1.559 178.379 176.870 -0.084 0.000 1.072 58 L CA 3.171 57.822 54.840 -0.316 0.000 0.755 58 L CB 0.392 42.050 42.059 -0.667 0.000 0.888 58 L HN -0.361 7.662 8.230 -0.203 0.085 0.432 59 F N -5.853 114.212 119.950 0.192 0.000 2.843 59 F HA 0.112 4.877 4.527 0.397 0.000 0.290 59 F C 0.827 176.862 175.800 0.391 0.000 1.221 59 F CA -2.941 55.259 58.000 0.332 0.000 1.413 59 F CB -2.550 36.637 39.000 0.312 0.000 1.019 59 F HN 0.076 8.222 8.300 -0.258 0.000 0.512 60 H N -1.299 117.950 119.070 0.298 0.000 2.387 60 H HA -0.177 4.550 4.556 0.198 -0.052 0.299 60 H C 0.930 176.407 175.328 0.249 0.000 1.099 60 H CA 2.130 58.311 56.048 0.221 0.000 1.315 60 H CB 0.013 29.856 29.762 0.136 0.000 1.380 60 H HN -0.745 7.792 8.280 0.629 0.121 0.513 61 E N -2.626 117.453 120.200 -0.202 0.000 2.502 61 E HA -0.006 4.145 4.350 -0.332 0.000 0.194 61 E C -0.452 176.135 176.600 -0.022 0.000 1.062 61 E CA 0.164 56.446 56.400 -0.198 0.000 0.867 61 E CB 0.622 30.231 29.700 -0.152 0.000 0.888 61 E HN 0.364 8.769 8.360 0.099 0.014 0.510 62 H N -1.120 118.026 119.070 0.128 0.000 2.569 62 H HA 0.380 4.944 4.556 0.014 0.000 0.247 62 H C -1.808 173.601 175.328 0.134 0.000 1.346 62 H CA -2.256 53.851 56.048 0.098 0.000 1.502 62 H CB 0.743 30.556 29.762 0.085 0.000 1.512 62 H HN -0.188 8.152 8.280 0.489 0.234 0.502 63 P HA -0.139 4.394 4.420 0.188 0.000 0.221 63 P C 0.824 178.203 177.300 0.133 0.000 1.150 63 P CA 1.867 65.054 63.100 0.145 0.000 0.800 63 P CB 0.425 32.175 31.700 0.082 0.000 0.787 64 D N -0.911 119.544 120.400 0.093 0.000 2.178 64 D HA -0.197 4.488 4.640 0.075 0.000 0.202 64 D C 2.263 178.627 176.300 0.106 0.000 0.974 64 D CA 3.410 57.454 54.000 0.073 0.000 0.841 64 D CB -0.847 39.965 40.800 0.020 0.000 0.953 64 D HN 0.426 8.804 8.370 0.068 0.032 0.478 65 L N -0.479 120.811 121.223 0.113 0.000 2.095 65 L HA -0.202 4.201 4.340 0.105 0.000 0.204 65 L C 1.751 178.808 176.870 0.312 0.000 1.080 65 L CA 2.583 57.490 54.840 0.112 0.000 0.759 65 L CB 0.200 42.155 42.059 -0.174 0.000 0.914 65 L HN -0.923 7.366 8.230 0.128 0.018 0.439 66 I N -0.654 120.118 120.570 0.338 0.000 2.194 66 I HA -0.518 3.954 4.170 0.503 0.000 0.246 66 I C 2.321 178.631 176.117 0.322 0.000 1.093 66 I CA 4.348 65.883 61.300 0.392 0.000 1.355 66 I CB -0.253 37.949 38.000 0.336 0.000 1.046 66 I HN -0.633 7.760 8.210 0.305 0.000 0.413 67 V N -1.675 118.382 119.914 0.237 0.000 2.407 67 V HA -0.414 3.805 4.120 0.165 0.000 0.245 67 V C 1.615 177.820 176.094 0.185 0.000 1.041 67 V CA 4.667 67.075 62.300 0.179 0.000 1.040 67 V CB -0.184 31.716 31.823 0.129 0.000 0.671 67 V HN -0.555 7.759 8.190 0.217 0.007 0.455 68 G N -0.381 108.554 108.800 0.224 0.000 2.476 68 G HA2 -0.424 3.658 3.960 0.204 0.000 0.218 68 G HA3 -0.424 3.709 3.960 0.290 0.000 0.218 68 G C 0.840 175.902 174.900 0.270 0.000 1.164 68 G CA 2.310 47.563 45.100 0.256 0.000 0.768 68 G HN -0.427 7.995 8.290 0.219 0.000 0.560 69 F N 2.498 122.488 119.950 0.068 0.000 2.043 69 F HA -0.457 3.631 4.527 -0.732 0.000 0.297 69 F C 1.075 176.838 175.800 -0.061 0.000 1.121 69 F CA 2.956 60.765 58.000 -0.319 0.000 1.199 69 F CB -0.042 38.725 39.000 -0.389 0.000 0.968 69 F HN -0.052 8.523 8.300 0.458 0.000 0.478 70 N N -0.599 117.973 118.700 -0.212 0.000 2.058 70 N HA -0.562 3.878 4.740 -0.500 0.000 0.200 70 N C 1.772 177.130 175.510 -0.253 0.000 1.033 70 N CA 3.151 56.028 53.050 -0.289 0.000 0.880 70 N CB -0.186 38.276 38.487 -0.041 0.000 1.069 70 N HN -0.719 7.742 8.380 0.135 0.000 0.461 71 A N -0.561 122.211 122.820 -0.080 0.000 1.877 71 A HA -0.294 3.985 4.320 -0.068 0.000 0.216 71 A C 0.901 178.458 177.584 -0.044 0.000 1.186 71 A CA 2.314 54.327 52.037 -0.041 0.000 0.620 71 A CB -0.285 18.732 19.000 0.029 0.000 0.822 71 A HN -0.749 7.394 8.150 -0.012 0.000 0.443 72 F N -1.430 118.437 119.950 -0.137 0.000 2.063 72 F HA -0.402 4.109 4.527 -0.027 0.000 0.298 72 F C 0.289 175.986 175.800 -0.172 0.000 1.105 72 F CA 3.134 61.074 58.000 -0.100 0.000 1.215 72 F CB 0.368 39.344 39.000 -0.040 0.000 0.972 72 F HN -0.395 7.914 8.300 0.187 0.103 0.483 73 L N -1.942 119.160 121.223 -0.201 0.000 2.714 73 L HA -0.245 3.996 4.340 -0.165 0.000 0.301 73 L C -0.811 175.943 176.870 -0.194 0.000 1.248 73 L CA 0.006 54.685 54.840 -0.268 0.000 0.885 73 L CB -0.538 41.243 42.059 -0.464 0.000 1.143 73 L HN -0.119 7.905 8.230 -0.347 -0.003 0.500 74 P HA -0.032 4.300 4.420 -0.147 0.000 0.214 74 P C -0.209 177.037 177.300 -0.089 0.000 1.162 74 P CA 0.928 63.958 63.100 -0.117 0.000 0.874 74 P CB 0.338 31.995 31.700 -0.071 0.000 0.784 75 S N 1.008 116.665 115.700 -0.072 0.000 2.560 75 S HA -0.166 4.283 4.470 -0.036 0.000 0.276 75 S C 0.181 174.744 174.600 -0.063 0.000 1.350 75 S CA 1.501 59.671 58.200 -0.051 0.000 1.024 75 S CB 0.506 63.688 63.200 -0.031 0.000 0.864 75 S HN -0.293 7.975 8.310 -0.070 0.000 0.536 76 G N 0.718 109.493 108.800 -0.042 0.000 2.344 76 G HA2 0.110 4.045 3.960 -0.041 0.000 0.282 76 G HA3 0.110 4.039 3.960 -0.051 0.000 0.282 76 G C -2.458 172.426 174.900 -0.027 0.000 1.281 76 G CA -0.093 44.982 45.100 -0.041 0.000 0.877 76 G HN -0.182 8.090 8.290 -0.029 0.000 0.494 77 P HA 0.026 4.438 4.420 -0.013 0.000 0.234 77 P C -0.431 176.858 177.300 -0.018 0.000 1.167 77 P CA 0.496 63.585 63.100 -0.018 0.000 0.763 77 P CB 0.436 32.126 31.700 -0.017 0.000 0.835 78 S N 0.532 116.218 115.700 -0.024 0.000 2.576 78 S HA -0.056 4.401 4.470 -0.022 0.000 0.272 78 S C 0.315 174.904 174.600 -0.018 0.000 1.352 78 S CA 0.494 58.680 58.200 -0.023 0.000 1.021 78 S CB 0.489 63.670 63.200 -0.031 0.000 0.887 78 S HN -0.294 7.914 8.310 -0.029 0.084 0.542 79 S N 2.371 118.062 115.700 -0.016 0.000 2.571 79 S HA -0.209 4.256 4.470 -0.009 0.000 0.298 79 S C 0.991 175.585 174.600 -0.010 0.000 1.280 79 S CA 1.562 59.755 58.200 -0.011 0.000 1.052 79 S CB 0.127 63.321 63.200 -0.011 0.000 0.799 79 S HN 0.166 8.466 8.310 -0.017 0.000 0.501 80 G N 0.000 108.796 108.800 -0.006 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 80 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 80 G HN 0.000 8.287 8.290 -0.005 0.000 0.925