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 2cud_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLP NPEGLDSDFL AVLSDYPSPD ISPPIFRRGE KLRVISDEGG DATA SEQUENCE WWKAISLSTG RESYIPGICV ARVSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.973 117.675 115.700 0.004 0.000 2.626 2 S HA 0.026 4.498 4.470 0.004 0.000 0.303 2 S C 0.417 175.019 174.600 0.003 0.000 1.256 2 S CA 0.224 58.427 58.200 0.004 0.000 1.069 2 S CB 1.721 64.924 63.200 0.004 0.000 0.807 2 S HN -0.175 8.138 8.310 0.004 0.000 0.500 3 S N 6.282 121.984 115.700 0.003 0.000 2.339 3 S HA -0.069 4.403 4.470 0.003 0.000 0.213 3 S C 0.754 175.356 174.600 0.003 0.000 1.033 3 S CA 0.529 58.731 58.200 0.003 0.000 0.950 3 S CB 0.254 63.456 63.200 0.003 0.000 0.893 3 S HN 0.265 8.577 8.310 0.003 0.000 0.492 4 G N 1.326 110.128 108.800 0.003 0.000 2.649 4 G HA2 -0.196 3.766 3.960 0.003 0.000 0.281 4 G HA3 -0.196 3.766 3.960 0.004 0.000 0.281 4 G C -1.538 173.364 174.900 0.003 0.000 1.325 4 G CA -0.369 44.733 45.100 0.003 0.000 0.916 4 G HN -0.219 8.073 8.290 0.003 0.000 0.562 5 S N -0.762 114.940 115.700 0.003 0.000 2.556 5 S HA 0.044 4.515 4.470 0.002 0.000 0.271 5 S C -1.109 173.493 174.600 0.002 0.000 1.135 5 S CA -0.804 57.398 58.200 0.002 0.000 0.858 5 S CB 0.925 64.126 63.200 0.002 0.000 1.114 5 S HN 0.007 8.318 8.310 0.003 0.000 0.468 6 S N 3.312 119.013 115.700 0.002 0.000 2.430 6 S HA 0.353 4.824 4.470 0.002 0.000 0.289 6 S C -0.056 174.545 174.600 0.002 0.000 1.143 6 S CA -0.246 57.955 58.200 0.002 0.000 1.067 6 S CB 0.112 63.312 63.200 0.001 0.000 0.964 6 S HN 0.180 8.491 8.310 0.002 0.000 0.485 7 G N 4.343 113.144 108.800 0.002 0.000 2.990 7 G HA2 0.359 4.320 3.960 0.002 0.000 0.208 7 G HA3 0.359 4.320 3.960 0.002 0.000 0.208 7 G C -2.366 172.535 174.900 0.002 0.000 1.334 7 G CA -0.905 44.196 45.100 0.002 0.000 1.024 7 G HN 0.194 8.485 8.290 0.002 0.000 0.574 8 P HA 0.076 4.497 4.420 0.001 0.000 0.272 8 P C -0.892 176.409 177.300 0.002 0.000 1.230 8 P CA -0.417 62.684 63.100 0.002 0.000 0.788 8 P CB 0.693 32.394 31.700 0.002 0.000 0.949 9 L N 1.298 122.522 121.223 0.002 0.000 2.439 9 L HA 0.049 4.390 4.340 0.002 0.000 0.269 9 L C -0.006 176.865 176.870 0.002 0.000 1.179 9 L CA -1.293 53.548 54.840 0.002 0.000 0.828 9 L CB -0.070 41.990 42.059 0.002 0.000 1.106 9 L HN -0.020 8.211 8.230 0.001 0.000 0.467 10 P HA -0.029 4.393 4.420 0.002 0.000 0.216 10 P C -0.777 176.525 177.300 0.002 0.000 1.153 10 P CA 0.368 63.470 63.100 0.003 0.000 0.844 10 P CB 0.375 32.077 31.700 0.003 0.000 0.787 11 N N 0.766 119.469 118.700 0.004 0.000 2.167 11 N HA -0.175 4.569 4.740 0.007 0.000 0.258 11 N C -0.097 175.415 175.510 0.003 0.000 1.241 11 N CA 0.032 53.086 53.050 0.007 0.000 0.829 11 N CB -0.859 37.636 38.487 0.012 0.000 1.072 11 N HN -0.188 8.195 8.380 0.005 0.000 0.466 12 P HA -0.183 4.235 4.420 -0.004 0.000 0.234 12 P C -0.372 176.928 177.300 -0.000 0.000 1.167 12 P CA 0.832 63.930 63.100 -0.003 0.000 0.763 12 P CB 0.923 32.617 31.700 -0.011 0.000 0.835 13 E N -3.575 116.627 120.200 0.004 0.000 2.257 13 E HA -0.288 4.068 4.350 0.009 0.000 0.224 13 E C -0.572 176.029 176.600 0.003 0.000 1.286 13 E CA 0.317 56.720 56.400 0.005 0.000 0.716 13 E CB -1.018 28.684 29.700 0.003 0.000 1.159 13 E HN -0.077 8.209 8.360 0.007 0.078 0.367 14 G N -3.710 105.091 108.800 0.002 0.000 4.167 14 G HA2 -0.150 3.811 3.960 0.001 0.000 0.201 14 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.201 14 G C -1.608 173.289 174.900 -0.006 0.000 1.186 14 G CA -0.020 45.080 45.100 -0.001 0.000 0.979 14 G HN -0.288 7.988 8.290 0.002 0.015 0.460 15 L N 3.010 124.226 121.223 -0.012 0.000 2.280 15 L HA 0.177 4.504 4.340 -0.023 0.000 0.287 15 L C -1.089 175.758 176.870 -0.038 0.000 1.023 15 L CA -0.510 54.315 54.840 -0.025 0.000 0.819 15 L CB 1.549 43.590 42.059 -0.030 0.000 1.212 15 L HN -0.340 7.883 8.230 -0.011 0.000 0.420 16 D N 2.542 122.915 120.400 -0.044 0.000 2.382 16 D HA -0.013 4.612 4.640 -0.025 0.000 0.245 16 D C -0.631 175.548 176.300 -0.202 0.000 1.120 16 D CA -0.125 53.832 54.000 -0.071 0.000 0.890 16 D CB 0.758 41.542 40.800 -0.027 0.000 1.201 16 D HN 0.156 8.506 8.370 -0.035 0.000 0.433 17 S N -0.145 115.342 115.700 -0.355 0.000 2.672 17 S HA 0.026 4.300 4.470 -0.327 0.000 0.276 17 S C -1.072 172.967 174.600 -0.935 0.000 1.207 17 S CA -0.740 57.160 58.200 -0.500 0.000 1.002 17 S CB 1.232 64.206 63.200 -0.376 0.000 0.998 17 S HN 0.018 8.158 8.310 -0.284 0.000 0.542 18 D N 3.221 123.232 120.400 -0.648 0.000 2.348 18 D HA 0.134 4.420 4.640 -0.590 0.000 0.253 18 D C -1.344 174.543 176.300 -0.687 0.000 1.161 18 D CA 1.041 54.679 54.000 -0.604 0.000 0.876 18 D CB 0.546 41.144 40.800 -0.337 0.000 1.160 18 D HN 0.188 8.294 8.370 -0.440 0.000 0.459 19 F N 0.936 120.774 119.950 -0.186 0.000 2.458 19 F HA 0.743 5.278 4.527 -0.256 -0.161 0.330 19 F C -0.238 175.415 175.800 -0.245 0.000 1.082 19 F CA -1.628 56.243 58.000 -0.215 0.000 0.995 19 F CB 2.316 41.225 39.000 -0.152 0.000 1.170 19 F HN 0.317 8.371 8.300 -0.410 0.000 0.478 20 L N 0.125 121.288 121.223 -0.099 0.000 2.372 20 L HA 0.680 5.198 4.340 -0.093 -0.234 0.273 20 L C -0.733 176.077 176.870 -0.101 0.000 0.989 20 L CA -1.290 53.456 54.840 -0.156 0.000 0.841 20 L CB 2.100 43.948 42.059 -0.352 0.000 1.225 20 L HN 0.863 8.929 8.230 -0.087 0.112 0.414 21 A N 3.843 126.637 122.820 -0.043 0.000 2.362 21 A HA 0.412 4.862 4.320 -0.058 -0.164 0.276 21 A C 0.264 177.842 177.584 -0.011 0.000 1.153 21 A CA -1.610 50.407 52.037 -0.035 0.000 0.813 21 A CB 1.038 20.027 19.000 -0.018 0.000 1.081 21 A HN 1.110 9.154 8.150 -0.019 0.095 0.507 22 V N 6.088 126.001 119.914 -0.001 0.000 2.416 22 V HA -0.351 3.910 4.120 0.050 -0.111 0.267 22 V C 0.614 176.734 176.094 0.044 0.000 1.007 22 V CA 1.803 64.131 62.300 0.047 0.000 1.102 22 V CB -1.249 30.637 31.823 0.104 0.000 1.035 22 V HN 0.457 8.636 8.190 -0.018 0.000 0.473 23 L N 7.718 128.963 121.223 0.038 0.000 2.141 23 L HA -0.229 4.127 4.340 0.026 0.000 0.209 23 L C -0.102 176.793 176.870 0.042 0.000 1.094 23 L CA 2.596 57.455 54.840 0.032 0.000 0.763 23 L CB 0.246 42.319 42.059 0.023 0.000 0.908 23 L HN 0.160 8.411 8.230 0.035 0.000 0.437 24 S N -4.479 111.258 115.700 0.061 0.000 2.626 24 S HA 0.043 4.552 4.470 0.065 0.000 0.275 24 S C -2.321 172.351 174.600 0.120 0.000 1.175 24 S CA -1.455 56.790 58.200 0.076 0.000 0.982 24 S CB 1.286 64.526 63.200 0.067 0.000 1.093 24 S HN -0.911 7.420 8.310 0.065 0.018 0.472 25 D N 4.568 125.037 120.400 0.115 0.000 2.667 25 D HA -0.264 4.672 4.640 0.165 -0.197 0.226 25 D C -1.306 175.116 176.300 0.202 0.000 1.137 25 D CA 0.795 54.879 54.000 0.140 0.000 0.855 25 D CB -0.017 40.835 40.800 0.086 0.000 1.194 25 D HN -0.137 8.286 8.370 0.088 0.000 0.492 26 Y N 1.336 121.665 120.300 0.048 0.000 2.558 26 Y HA 0.314 4.888 4.550 0.039 0.000 0.333 26 Y C -2.791 173.115 175.900 0.010 0.000 1.125 26 Y CA -2.246 55.880 58.100 0.043 0.000 1.039 26 Y CB 2.546 41.046 38.460 0.067 0.000 1.331 26 Y HN -0.553 7.877 8.280 0.249 0.000 0.456 27 P HA 0.107 3.801 4.420 -1.210 0.000 0.288 27 P C -1.183 175.976 177.300 -0.235 0.000 1.291 27 P CA -0.615 61.943 63.100 -0.903 0.000 0.766 27 P CB 1.642 32.862 31.700 -0.801 0.000 1.242 28 S N -2.279 113.348 115.700 -0.122 0.000 2.603 28 S HA 0.034 4.502 4.470 -0.003 0.000 0.268 28 S C 0.072 174.641 174.600 -0.051 0.000 1.317 28 S CA -1.496 56.684 58.200 -0.034 0.000 1.012 28 S CB 0.407 63.610 63.200 0.005 0.000 0.926 28 S HN 0.011 8.242 8.310 -0.132 0.000 0.539 29 P HA 0.049 4.447 4.420 -0.036 0.000 0.239 29 P C -1.184 176.102 177.300 -0.023 0.000 1.184 29 P CA 1.554 64.639 63.100 -0.026 0.000 0.760 29 P CB 0.122 31.815 31.700 -0.011 0.000 0.884 30 D N -3.988 116.399 120.400 -0.021 0.000 2.423 30 D HA 0.026 4.658 4.640 -0.013 0.000 0.208 30 D C 0.217 176.505 176.300 -0.021 0.000 1.068 30 D CA 0.363 54.354 54.000 -0.015 0.000 0.860 30 D CB 0.624 41.422 40.800 -0.004 0.000 0.992 30 D HN 0.148 8.390 8.370 -0.021 0.115 0.504 31 I N -2.484 118.064 120.570 -0.036 0.000 3.443 31 I HA 0.045 4.198 4.170 -0.029 0.000 0.277 31 I C 0.455 176.533 176.117 -0.064 0.000 1.169 31 I CA 0.700 61.974 61.300 -0.044 0.000 1.419 31 I CB 1.808 39.780 38.000 -0.046 0.000 1.331 31 I HN -0.619 7.447 8.210 -0.045 0.117 0.458 32 S N -2.411 113.233 115.700 -0.094 0.000 2.595 32 S HA 0.319 4.745 4.470 -0.074 0.000 0.270 32 S C -2.740 171.789 174.600 -0.118 0.000 1.145 32 S CA -1.396 56.741 58.200 -0.104 0.000 0.825 32 S CB 1.935 65.058 63.200 -0.128 0.000 1.107 32 S HN -0.221 8.027 8.310 -0.103 0.000 0.461 33 P HA 0.263 4.640 4.420 -0.071 0.000 0.271 33 P C -2.401 174.824 177.300 -0.125 0.000 1.220 33 P CA -1.294 61.752 63.100 -0.090 0.000 0.768 33 P CB -0.456 31.203 31.700 -0.069 0.000 0.848 34 P HA -0.022 4.505 4.420 -0.131 -0.185 0.271 34 P C -0.706 176.518 177.300 -0.127 0.000 1.233 34 P CA -0.512 62.532 63.100 -0.094 0.000 0.764 34 P CB 0.548 32.238 31.700 -0.016 0.000 0.825 35 I N 1.587 121.995 120.570 -0.270 0.000 2.617 35 I HA -0.118 3.882 4.170 -0.283 0.000 0.256 35 I C 0.292 176.130 176.117 -0.465 0.000 1.167 35 I CA 1.592 62.596 61.300 -0.493 0.000 1.469 35 I CB 0.722 38.194 38.000 -0.880 0.000 1.098 35 I HN -0.269 7.779 8.210 -0.269 0.000 0.436 36 F N -1.191 118.808 119.950 0.081 0.000 2.676 36 F HA 0.254 4.802 4.527 0.035 0.000 0.371 36 F C -0.879 174.956 175.800 0.058 0.000 1.141 36 F CA -2.870 55.165 58.000 0.059 0.000 1.133 36 F CB -0.009 39.025 39.000 0.058 0.000 1.376 36 F HN -0.926 7.258 8.300 -0.147 0.027 0.491 37 R N 2.622 123.234 120.500 0.188 0.000 2.811 37 R HA -0.116 4.286 4.340 0.103 0.000 0.265 37 R C 0.498 176.864 176.300 0.111 0.000 1.026 37 R CA -0.093 56.077 56.100 0.117 0.000 1.142 37 R CB 1.222 31.567 30.300 0.075 0.000 1.027 37 R HN 0.236 8.612 8.270 0.177 0.000 0.465 38 R N 1.633 122.183 120.500 0.083 0.000 2.697 38 R HA -0.513 4.034 4.340 0.075 -0.162 0.265 38 R C 1.347 177.673 176.300 0.043 0.000 1.009 38 R CA 1.891 58.029 56.100 0.064 0.000 1.099 38 R CB 0.154 30.485 30.300 0.050 0.000 0.965 38 R HN 0.260 8.575 8.270 0.075 0.000 0.428 39 G N 4.507 113.325 108.800 0.029 0.000 2.284 39 G HA2 -0.520 3.441 3.960 0.002 0.000 0.261 39 G HA3 -0.520 3.445 3.960 0.008 0.000 0.261 39 G C -0.608 174.290 174.900 -0.004 0.000 0.997 39 G CA -0.049 45.056 45.100 0.008 0.000 0.621 39 G HN 0.736 9.045 8.290 0.032 0.000 0.534 40 E N 1.831 122.038 120.200 0.013 0.000 2.384 40 E HA -0.082 4.257 4.350 -0.018 0.000 0.266 40 E C -0.695 175.868 176.600 -0.060 0.000 1.012 40 E CA -0.333 56.063 56.400 -0.006 0.000 0.901 40 E CB 1.046 30.777 29.700 0.053 0.000 0.967 40 E HN -0.551 7.709 8.360 0.039 0.123 0.435 41 K N 4.596 124.934 120.400 -0.103 0.000 2.172 41 K HA 0.045 4.288 4.320 -0.128 0.000 0.276 41 K C -1.299 175.178 176.600 -0.205 0.000 1.013 41 K CA -0.394 55.803 56.287 -0.151 0.000 0.913 41 K CB 1.066 33.450 32.500 -0.194 0.000 1.055 41 K HN 0.380 8.574 8.250 -0.092 0.000 0.461 42 L N 2.777 123.868 121.223 -0.220 0.000 2.388 42 L HA 0.741 5.074 4.340 -0.320 -0.185 0.264 42 L C -1.393 175.392 176.870 -0.142 0.000 0.998 42 L CA -1.944 52.711 54.840 -0.308 0.000 0.817 42 L CB 3.876 45.599 42.059 -0.560 0.000 1.338 42 L HN -0.206 7.924 8.230 -0.167 0.000 0.414 43 R N 1.793 122.221 120.500 -0.120 0.000 2.312 43 R HA 0.300 4.717 4.340 0.129 0.000 0.311 43 R C -0.776 175.398 176.300 -0.210 0.000 1.004 43 R CA -1.404 54.680 56.100 -0.028 0.000 0.902 43 R CB 2.315 32.644 30.300 0.050 0.000 1.073 43 R HN 0.429 8.587 8.270 -0.186 0.000 0.457 44 V N 7.337 127.071 119.914 -0.301 0.000 2.425 44 V HA -0.307 3.665 4.120 -0.439 -0.116 0.276 44 V C -0.700 175.276 176.094 -0.197 0.000 1.017 44 V CA 2.838 64.927 62.300 -0.352 0.000 1.062 44 V CB -0.678 30.892 31.823 -0.421 0.000 0.997 44 V HN 0.721 8.717 8.190 -0.323 0.000 0.476 45 I N 9.266 129.753 120.570 -0.139 0.000 2.385 45 I HA -0.073 4.059 4.170 -0.064 0.000 0.244 45 I C 0.154 176.272 176.117 0.002 0.000 1.089 45 I CA 1.949 63.213 61.300 -0.060 0.000 1.410 45 I CB 1.008 38.980 38.000 -0.048 0.000 1.117 45 I HN 0.971 8.971 8.210 -0.169 0.109 0.429 46 S N -2.683 113.053 115.700 0.061 0.000 2.546 46 S HA 0.233 4.759 4.470 0.095 0.000 0.274 46 S C -2.425 172.313 174.600 0.230 0.000 1.121 46 S CA -0.760 57.520 58.200 0.133 0.000 0.887 46 S CB 2.697 65.998 63.200 0.168 0.000 1.094 46 S HN -0.625 7.718 8.310 0.055 0.000 0.474 47 D N 2.286 122.819 120.400 0.221 0.000 2.381 47 D HA 0.121 5.035 4.640 0.456 0.000 0.235 47 D C -1.408 175.016 176.300 0.207 0.000 1.068 47 D CA -0.436 53.739 54.000 0.293 0.000 0.832 47 D CB 1.004 41.958 40.800 0.257 0.000 1.101 47 D HN 0.229 8.694 8.370 0.159 0.000 0.515 48 E N 4.433 124.764 120.200 0.219 0.000 2.593 48 E HA 0.229 4.644 4.350 0.109 0.000 0.232 48 E C 0.100 176.759 176.600 0.098 0.000 1.026 48 E CA -1.163 55.323 56.400 0.144 0.000 0.772 48 E CB -0.243 29.551 29.700 0.157 0.000 1.310 48 E HN -0.183 8.354 8.360 0.295 0.000 0.413 49 G N 5.530 114.358 108.800 0.047 0.000 2.629 49 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.313 49 G HA3 -0.380 3.595 3.960 0.025 0.000 0.313 49 G C 0.015 174.876 174.900 -0.064 0.000 1.217 49 G CA 1.367 46.471 45.100 0.006 0.000 0.994 49 G HN 0.283 8.605 8.290 0.052 0.000 0.549 50 G N 0.449 109.237 108.800 -0.019 0.000 2.511 50 G HA2 -0.014 3.781 3.960 -0.276 0.000 0.217 50 G HA3 -0.014 3.941 3.960 -0.009 0.000 0.217 50 G C -0.917 173.823 174.900 -0.268 0.000 1.133 50 G CA -0.395 44.627 45.100 -0.129 0.000 0.792 50 G HN 0.144 8.469 8.290 0.057 0.000 0.539 51 W N -0.250 120.908 121.300 -0.237 0.000 2.573 51 W HA 0.250 4.745 4.660 -0.276 0.000 0.326 51 W C -1.660 174.876 176.519 0.028 0.000 1.049 51 W CA -0.994 56.260 57.345 -0.152 0.000 1.220 51 W CB 1.724 31.176 29.460 -0.013 0.000 1.373 51 W HN -0.584 7.724 8.180 0.266 0.031 0.507 52 W N 0.398 121.845 121.300 0.245 0.000 2.975 52 W HA 0.490 5.326 4.660 0.243 -0.031 0.342 52 W C -2.569 174.107 176.519 0.262 0.000 1.168 52 W CA -3.743 53.729 57.345 0.211 0.000 1.141 52 W CB 1.747 31.256 29.460 0.081 0.000 1.445 52 W HN 0.078 8.504 8.180 0.411 0.000 0.560 53 K N 0.214 120.879 120.400 0.443 0.000 2.138 53 K HA 0.459 4.965 4.320 0.101 -0.126 0.263 53 K C -1.680 174.872 176.600 -0.079 0.000 0.965 53 K CA -1.305 55.056 56.287 0.123 0.000 0.868 53 K CB 2.953 35.465 32.500 0.019 0.000 1.083 53 K HN 0.537 8.925 8.250 0.414 0.111 0.443 54 A N 5.290 128.022 122.820 -0.147 0.000 2.594 54 A HA 1.038 5.411 4.320 -0.239 -0.197 0.291 54 A C -2.884 174.547 177.584 -0.255 0.000 1.105 54 A CA -1.514 50.369 52.037 -0.257 0.000 0.694 54 A CB 4.246 23.003 19.000 -0.405 0.000 1.291 54 A HN 0.595 8.683 8.150 -0.104 0.000 0.410 55 I N -0.444 119.949 120.570 -0.296 0.000 2.647 55 I HA 0.685 4.989 4.170 -0.131 -0.213 0.295 55 I C -1.726 174.192 176.117 -0.331 0.000 1.078 55 I CA -2.793 58.371 61.300 -0.226 0.000 1.048 55 I CB 4.361 42.317 38.000 -0.073 0.000 1.239 55 I HN -0.208 7.837 8.210 -0.275 0.000 0.421 56 S N 6.539 122.076 115.700 -0.271 0.000 2.528 56 S HA 0.229 4.703 4.470 -0.317 -0.194 0.277 56 S C 0.663 175.215 174.600 -0.080 0.000 1.297 56 S CA -0.941 57.145 58.200 -0.191 0.000 1.052 56 S CB 0.959 64.184 63.200 0.042 0.000 0.917 56 S HN -0.087 8.196 8.310 -0.046 0.000 0.492 57 L N 7.043 128.206 121.223 -0.100 0.000 2.650 57 L HA -0.008 4.298 4.340 -0.057 0.000 0.235 57 L C 0.742 177.583 176.870 -0.049 0.000 1.149 57 L CA 1.447 56.242 54.840 -0.075 0.000 0.887 57 L CB -0.255 41.737 42.059 -0.112 0.000 1.021 57 L HN 0.248 8.395 8.230 -0.138 0.000 0.441 58 S N -0.471 115.213 115.700 -0.027 0.000 2.566 58 S HA 0.050 4.509 4.470 -0.019 0.000 0.234 58 S C 1.154 175.763 174.600 0.015 0.000 1.075 58 S CA 1.810 60.005 58.200 -0.008 0.000 0.926 58 S CB 0.741 63.940 63.200 -0.002 0.000 0.811 58 S HN 0.050 8.239 8.310 -0.024 0.106 0.518 59 T N -1.699 112.881 114.554 0.042 0.000 3.034 59 T HA 0.179 4.552 4.350 0.037 0.000 0.248 59 T C 0.926 175.659 174.700 0.055 0.000 1.040 59 T CA -0.126 62.007 62.100 0.056 0.000 1.107 59 T CB 1.704 70.624 68.868 0.087 0.000 0.932 59 T HN -0.472 7.800 8.240 0.054 0.000 0.474 60 G N 2.658 111.497 108.800 0.064 0.000 2.171 60 G HA2 -0.316 3.777 3.960 0.032 0.000 0.238 60 G HA3 -0.316 3.665 3.960 0.035 0.000 0.238 60 G C -0.629 174.324 174.900 0.087 0.000 1.039 60 G CA 0.007 45.138 45.100 0.053 0.000 0.759 60 G HN -0.130 8.108 8.290 0.068 0.093 0.501 61 R N -0.256 120.348 120.500 0.172 0.000 2.265 61 R HA 0.043 4.448 4.340 0.108 0.000 0.319 61 R C -0.922 175.548 176.300 0.284 0.000 1.006 61 R CA -0.960 55.255 56.100 0.192 0.000 0.880 61 R CB 1.219 31.616 30.300 0.161 0.000 1.077 61 R HN -0.691 7.713 8.270 0.223 0.000 0.454 62 E N 5.400 125.686 120.200 0.143 0.000 2.130 62 E HA 0.146 4.719 4.350 0.126 -0.147 0.284 62 E C -0.731 175.900 176.600 0.052 0.000 1.018 62 E CA 0.487 56.941 56.400 0.091 0.000 0.817 62 E CB 0.856 30.554 29.700 -0.003 0.000 1.078 62 E HN 0.382 8.795 8.360 0.089 0.000 0.396 63 S N 3.460 119.230 115.700 0.117 0.000 2.638 63 S HA 0.307 4.743 4.470 -0.058 0.000 0.274 63 S C -2.145 172.436 174.600 -0.031 0.000 1.157 63 S CA -0.971 57.248 58.200 0.033 0.000 0.826 63 S CB 2.755 65.967 63.200 0.020 0.000 1.139 63 S HN 0.114 8.593 8.310 0.281 0.000 0.474 64 Y N -0.617 119.906 120.300 0.372 0.000 2.328 64 Y HA 0.347 5.277 4.550 0.415 -0.131 0.337 64 Y C -0.640 175.579 175.900 0.532 0.000 0.966 64 Y CA -1.126 57.240 58.100 0.444 0.000 1.136 64 Y CB 1.197 39.906 38.460 0.415 0.000 1.170 64 Y HN 0.184 8.764 8.280 0.500 0.000 0.470 65 I N -1.000 119.860 120.570 0.483 0.000 2.828 65 I HA 0.635 4.726 4.170 -0.132 0.000 0.302 65 I C -2.669 173.203 176.117 -0.409 0.000 1.101 65 I CA -4.737 56.552 61.300 -0.019 0.000 1.031 65 I CB 2.832 40.821 38.000 -0.019 0.000 1.231 65 I HN -0.048 8.460 8.210 0.496 0.000 0.427 66 P HA 0.137 3.467 4.420 -1.817 0.000 0.271 66 P C 1.175 178.120 177.300 -0.591 0.000 1.220 66 P CA -0.554 61.687 63.100 -1.432 0.000 0.768 66 P CB 0.509 31.302 31.700 -1.511 0.000 0.848 67 G N 3.568 111.987 108.800 -0.636 0.000 2.507 67 G HA2 -0.410 3.858 3.960 0.513 0.000 0.221 67 G HA3 -0.410 3.131 3.960 -0.699 0.000 0.221 67 G C 1.695 176.531 174.900 -0.106 0.000 1.119 67 G CA 2.136 47.083 45.100 -0.256 0.000 0.751 67 G HN -0.031 7.642 8.290 -1.028 0.000 0.574 68 I N -1.229 119.192 120.570 -0.247 0.000 2.361 68 I HA -0.259 3.851 4.170 -0.100 0.000 0.251 68 I C 0.951 177.005 176.117 -0.105 0.000 1.133 68 I CA 1.594 62.804 61.300 -0.151 0.000 1.413 68 I CB -0.068 37.834 38.000 -0.164 0.000 1.073 68 I HN -0.306 7.645 8.210 -0.390 0.025 0.424 69 C N -2.177 117.024 119.300 -0.165 0.000 2.472 69 C HA -0.129 4.289 4.460 -0.070 0.000 0.278 69 C C -0.840 174.137 174.990 -0.022 0.000 1.447 69 C CA 1.653 60.602 59.018 -0.116 0.000 1.773 69 C CB 0.485 28.066 27.740 -0.264 0.000 1.793 69 C HN 0.133 8.061 8.230 -0.275 0.137 0.544 70 V N -6.692 113.236 119.914 0.023 0.000 3.158 70 V HA 0.794 5.161 4.120 0.036 -0.225 0.315 70 V C -1.832 174.311 176.094 0.083 0.000 1.148 70 V CA -3.672 58.665 62.300 0.062 0.000 1.042 70 V CB 3.447 35.318 31.823 0.080 0.000 1.101 70 V HN -0.586 7.419 8.190 0.020 0.197 0.448 71 A N -0.686 122.169 122.820 0.059 0.000 2.374 71 A HA 0.400 4.770 4.320 0.085 0.000 0.305 71 A C -1.268 176.346 177.584 0.050 0.000 1.053 71 A CA -1.438 50.635 52.037 0.061 0.000 0.726 71 A CB 3.291 22.312 19.000 0.034 0.000 1.229 71 A HN 0.405 8.544 8.150 0.028 0.028 0.431 72 R N 5.285 125.830 120.500 0.076 0.000 2.413 72 R HA -0.056 4.456 4.340 0.004 -0.169 0.333 72 R C -0.056 176.266 176.300 0.037 0.000 1.074 72 R CA 0.063 56.192 56.100 0.048 0.000 0.982 72 R CB -0.982 29.367 30.300 0.081 0.000 0.981 72 R HN 0.309 8.640 8.270 0.102 0.000 0.452 73 V N 6.737 126.677 119.914 0.045 0.000 2.811 73 V HA -0.024 4.122 4.120 0.043 0.000 0.302 73 V C 0.164 176.308 176.094 0.084 0.000 1.063 73 V CA 0.738 63.078 62.300 0.068 0.000 1.088 73 V CB 0.782 32.660 31.823 0.092 0.000 0.982 73 V HN 0.072 8.182 8.190 0.038 0.103 0.485 74 S N 3.252 118.990 115.700 0.064 0.000 2.591 74 S HA 0.032 4.535 4.470 0.055 0.000 0.235 74 S C 0.674 175.317 174.600 0.073 0.000 1.074 74 S CA 0.616 58.850 58.200 0.058 0.000 0.925 74 S CB 0.454 63.673 63.200 0.032 0.000 0.818 74 S HN 0.317 8.655 8.310 0.047 0.000 0.535 75 G N 0.479 109.308 108.800 0.049 0.000 2.368 75 G HA2 0.075 4.062 3.960 0.044 0.000 0.293 75 G HA3 0.075 4.055 3.960 0.033 0.000 0.293 75 G C -3.109 171.792 174.900 0.002 0.000 1.467 75 G CA -0.423 44.697 45.100 0.033 0.000 0.804 75 G HN -0.653 7.658 8.290 0.035 0.000 0.535 76 P HA 0.299 4.701 4.420 -0.031 0.000 0.282 76 P C -1.099 176.193 177.300 -0.014 0.000 1.286 76 P CA -0.492 62.593 63.100 -0.024 0.000 0.777 76 P CB 1.009 32.688 31.700 -0.035 0.000 1.184 77 S N -2.261 113.430 115.700 -0.016 0.000 3.056 77 S HA -0.020 4.446 4.470 -0.007 0.000 0.255 77 S C 0.620 175.213 174.600 -0.011 0.000 1.079 77 S CA 0.433 58.626 58.200 -0.011 0.000 0.810 77 S CB 0.782 63.977 63.200 -0.009 0.000 0.810 77 S HN -0.043 8.255 8.310 -0.021 0.000 0.477 78 S N 2.346 118.037 115.700 -0.015 0.000 2.410 78 S HA 0.161 4.624 4.470 -0.011 0.000 0.304 78 S C -0.507 174.084 174.600 -0.016 0.000 1.095 78 S CA -0.311 57.881 58.200 -0.014 0.000 1.089 78 S CB -0.152 63.040 63.200 -0.014 0.000 0.968 78 S HN -0.117 8.183 8.310 -0.017 0.000 0.480 79 G N 0.000 108.792 108.800 -0.013 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 79 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 79 G HN 0.000 8.284 8.290 -0.011 0.000 0.925