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 1imp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFKQG 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 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 0.154 120.366 120.200 0.019 0.000 2.333 2 E HA -0.193 4.171 4.350 0.023 0.000 0.198 2 E C -0.693 175.930 176.600 0.039 0.000 1.007 2 E CA 1.117 57.530 56.400 0.021 0.000 0.845 2 E CB -0.332 29.373 29.700 0.010 0.000 0.766 2 E HN 0.406 8.772 8.360 0.010 0.000 0.507 3 L N -1.321 119.926 121.223 0.040 0.000 2.946 3 L HA 0.008 4.434 4.340 0.143 0.000 0.189 3 L C 0.332 177.301 176.870 0.165 0.000 1.249 3 L CA -0.650 54.250 54.840 0.100 0.000 1.098 3 L CB 1.448 43.494 42.059 -0.022 0.000 2.064 3 L HN -0.691 7.503 8.230 0.021 0.049 0.522 4 K N -3.119 117.463 120.400 0.303 0.000 2.082 4 K HA 0.133 4.540 4.320 0.145 0.000 0.246 4 K C -0.354 176.415 176.600 0.282 0.000 1.061 4 K CA -1.448 54.982 56.287 0.238 0.000 0.952 4 K CB 1.610 34.194 32.500 0.140 0.000 1.513 4 K HN -0.028 8.507 8.250 0.474 0.000 0.631 5 H N -1.382 117.781 119.070 0.154 0.000 2.355 5 H HA -0.059 4.566 4.556 0.117 0.000 0.312 5 H C 0.078 175.470 175.328 0.108 0.000 1.051 5 H CA 2.181 58.297 56.048 0.114 0.000 1.389 5 H CB 1.409 31.204 29.762 0.056 0.000 1.455 5 H HN 0.424 9.091 8.280 0.280 -0.220 0.575 6 S N -5.984 109.852 115.700 0.226 0.000 2.973 6 S HA 0.216 4.647 4.470 -0.065 0.000 0.317 6 S C -0.434 174.219 174.600 0.088 0.000 1.196 6 S CA -1.392 56.847 58.200 0.065 0.000 0.894 6 S CB 2.634 65.895 63.200 0.101 0.000 1.292 6 S HN -0.633 8.318 8.310 0.311 -0.454 0.614 7 I N 2.943 123.442 120.570 -0.117 0.000 2.700 7 I HA -0.270 3.822 4.170 -0.129 0.000 0.261 7 I C 0.645 176.769 176.117 0.012 0.000 1.219 7 I CA 2.169 63.348 61.300 -0.202 0.000 1.463 7 I CB 0.151 37.763 38.000 -0.647 0.000 1.092 7 I HN 0.555 8.645 8.210 -0.199 0.000 0.452 8 S N -1.699 114.006 115.700 0.007 0.000 2.447 8 S HA -0.314 4.209 4.470 0.013 -0.045 0.233 8 S C 0.629 175.269 174.600 0.067 0.000 1.006 8 S CA 2.037 60.254 58.200 0.029 0.000 0.957 8 S CB -0.704 62.501 63.200 0.009 0.000 0.773 8 S HN 0.062 8.323 8.310 -0.004 0.047 0.507 9 D N -1.351 119.101 120.400 0.086 0.000 2.347 9 D HA -0.106 4.497 4.640 -0.061 0.000 0.213 9 D C -0.073 176.087 176.300 -0.233 0.000 0.985 9 D CA 1.047 55.006 54.000 -0.068 0.000 0.879 9 D CB 0.311 41.052 40.800 -0.098 0.000 0.919 9 D HN -0.413 7.901 8.370 0.153 0.148 0.526 10 Y N -0.599 119.797 120.300 0.159 0.000 2.335 10 Y HA 0.196 4.862 4.550 0.194 0.000 0.338 10 Y C 0.561 176.628 175.900 0.279 0.000 0.977 10 Y CA -0.908 57.334 58.100 0.236 0.000 1.114 10 Y CB 2.259 40.944 38.460 0.375 0.000 1.182 10 Y HN -0.548 7.744 8.280 0.341 0.193 0.463 11 T N 1.177 115.905 114.554 0.289 0.000 2.689 11 T HA 0.010 4.638 4.350 0.294 -0.101 0.308 11 T C 0.892 175.551 174.700 -0.070 0.000 1.021 11 T CA -1.912 60.304 62.100 0.194 0.000 0.973 11 T CB 1.623 70.544 68.868 0.089 0.000 1.113 11 T HN 0.286 8.657 8.240 0.219 0.000 0.522 12 E N -0.345 119.634 120.200 -0.369 0.000 2.338 12 E HA -0.364 2.495 4.350 -2.486 0.000 0.197 12 E C 0.923 177.270 176.600 -0.422 0.000 1.007 12 E CA 3.153 58.948 56.400 -1.009 0.000 0.849 12 E CB -1.148 28.220 29.700 -0.555 0.000 0.774 12 E HN 0.605 8.900 8.360 -0.109 0.000 0.506 13 A N -1.501 121.219 122.820 -0.166 0.000 1.942 13 A HA -0.098 4.171 4.320 -0.085 0.000 0.209 13 A C 1.627 179.220 177.584 0.015 0.000 1.214 13 A CA 2.336 54.335 52.037 -0.064 0.000 0.686 13 A CB -0.011 18.971 19.000 -0.029 0.000 0.871 13 A HN -0.110 7.922 8.150 -0.115 0.049 0.460 14 E N -0.420 119.835 120.200 0.093 0.000 2.153 14 E HA -0.307 4.137 4.350 0.157 0.000 0.194 14 E C 2.331 179.121 176.600 0.317 0.000 0.988 14 E CA 3.088 59.618 56.400 0.217 0.000 0.811 14 E CB 0.117 29.978 29.700 0.268 0.000 0.746 14 E HN -0.542 7.862 8.360 0.075 0.000 0.466 15 F N 0.406 120.429 119.950 0.122 0.000 2.149 15 F HA -0.221 4.303 4.527 -0.005 0.000 0.294 15 F C 0.981 176.777 175.800 -0.007 0.000 1.095 15 F CA 2.631 60.666 58.000 0.058 0.000 1.276 15 F CB 0.425 39.510 39.000 0.142 0.000 1.023 15 F HN -0.027 8.436 8.300 0.298 0.015 0.480 16 L N -0.650 120.537 121.223 -0.060 0.000 2.261 16 L HA -0.493 3.746 4.340 -0.169 0.000 0.216 16 L C 1.214 177.997 176.870 -0.145 0.000 1.114 16 L CA 2.369 57.129 54.840 -0.133 0.000 0.777 16 L CB -0.147 41.859 42.059 -0.088 0.000 0.910 16 L HN -0.683 7.541 8.230 -0.009 0.000 0.440 17 Q N -2.019 117.727 119.800 -0.091 0.000 2.123 17 Q HA -0.289 4.014 4.340 -0.062 0.000 0.199 17 Q C 2.249 178.181 176.000 -0.113 0.000 0.966 17 Q CA 3.091 58.856 55.803 -0.064 0.000 0.845 17 Q CB -0.098 28.645 28.738 0.008 0.000 0.907 17 Q HN -0.118 7.975 8.270 -0.040 0.153 0.439 18 L N 0.300 121.411 121.223 -0.186 0.000 1.955 18 L HA -0.310 3.954 4.340 -0.126 0.000 0.213 18 L C 1.843 178.557 176.870 -0.260 0.000 1.072 18 L CA 3.341 58.041 54.840 -0.234 0.000 0.755 18 L CB -0.264 41.557 42.059 -0.398 0.000 0.888 18 L HN -0.433 7.574 8.230 -0.193 0.107 0.432 19 V N -3.108 116.574 119.914 -0.387 0.000 2.527 19 V HA -0.545 3.377 4.120 -0.329 0.000 0.255 19 V C 1.895 177.855 176.094 -0.225 0.000 1.081 19 V CA 4.299 66.404 62.300 -0.326 0.000 1.092 19 V CB -0.643 30.969 31.823 -0.351 0.000 0.673 19 V HN -0.246 7.597 8.190 -0.578 0.000 0.470 20 T N 1.617 116.066 114.554 -0.175 0.000 2.732 20 T HA -0.210 4.069 4.350 -0.118 0.000 0.261 20 T C 2.148 176.791 174.700 -0.095 0.000 1.040 20 T CA 4.825 66.855 62.100 -0.118 0.000 1.145 20 T CB -0.552 68.263 68.868 -0.087 0.000 0.866 20 T HN -0.572 7.403 8.240 -0.186 0.153 0.427 21 T N 3.948 118.451 114.554 -0.085 0.000 2.897 21 T HA -0.333 3.991 4.350 -0.043 0.000 0.271 21 T C 1.951 176.615 174.700 -0.061 0.000 1.084 21 T CA 4.310 66.376 62.100 -0.058 0.000 1.123 21 T CB -0.621 68.221 68.868 -0.044 0.000 0.865 21 T HN -0.237 7.946 8.240 -0.094 0.000 0.496 22 I N 0.878 121.391 120.570 -0.095 0.000 2.731 22 I HA -0.296 3.844 4.170 -0.049 0.000 0.235 22 I C 1.154 177.217 176.117 -0.090 0.000 1.064 22 I CA 2.802 64.047 61.300 -0.093 0.000 1.439 22 I CB -0.267 37.639 38.000 -0.156 0.000 1.255 22 I HN -0.556 7.412 8.210 -0.125 0.167 0.446 23 C N -1.124 118.089 119.300 -0.145 0.000 2.367 23 C HA -0.368 4.028 4.460 -0.106 0.000 0.276 23 C C 2.156 177.113 174.990 -0.055 0.000 1.195 23 C CA 3.423 62.372 59.018 -0.115 0.000 1.756 23 C CB -0.413 27.239 27.740 -0.147 0.000 2.046 23 C HN -0.198 7.917 8.230 -0.192 0.000 0.453 24 N N -1.824 116.840 118.700 -0.059 0.000 2.364 24 N HA -0.180 4.542 4.740 -0.030 0.000 0.183 24 N C -1.299 174.198 175.510 -0.023 0.000 1.022 24 N CA 1.519 54.547 53.050 -0.037 0.000 0.883 24 N CB 0.596 39.060 38.487 -0.040 0.000 0.965 24 N HN -0.404 7.928 8.380 -0.079 0.000 0.438 25 A N -3.003 119.803 122.820 -0.023 0.000 2.429 25 A HA -0.237 4.199 4.320 -0.007 -0.120 0.290 25 A C -1.132 176.445 177.584 -0.011 0.000 1.439 25 A CA 0.774 52.806 52.037 -0.009 0.000 0.731 25 A CB -2.154 16.849 19.000 0.004 0.000 1.138 25 A HN -0.800 7.159 8.150 -0.037 0.168 0.384 26 D N -0.647 119.743 120.400 -0.016 0.000 2.368 26 D HA 0.103 4.737 4.640 -0.010 0.000 0.218 26 D C 0.790 177.085 176.300 -0.008 0.000 1.112 26 D CA 0.143 54.136 54.000 -0.012 0.000 0.834 26 D CB 0.797 41.588 40.800 -0.016 0.000 0.953 26 D HN 0.012 8.256 8.370 -0.022 0.113 0.505 27 T N -1.098 113.452 114.554 -0.006 0.000 2.729 27 T HA 0.024 4.372 4.350 -0.004 0.000 0.298 27 T C 0.483 175.181 174.700 -0.002 0.000 1.013 27 T CA -0.725 61.373 62.100 -0.004 0.000 0.957 27 T CB 1.207 70.073 68.868 -0.002 0.000 1.130 27 T HN -0.543 7.608 8.240 -0.007 0.085 0.526 28 S N -0.073 115.627 115.700 -0.001 0.000 2.568 28 S HA 0.249 4.718 4.470 -0.001 0.000 0.232 28 S C -1.158 173.442 174.600 -0.001 0.000 0.975 28 S CA 0.200 58.399 58.200 -0.001 0.000 0.949 28 S CB 0.305 63.505 63.200 -0.001 0.000 0.829 28 S HN 0.346 8.813 8.310 -0.001 -0.158 0.479 29 S N 0.815 116.515 115.700 0.000 0.000 2.558 29 S HA 0.110 4.580 4.470 -0.001 0.000 0.277 29 S C -1.390 173.211 174.600 0.003 0.000 1.143 29 S CA -0.339 57.861 58.200 0.000 0.000 0.865 29 S CB 2.355 65.555 63.200 -0.000 0.000 1.102 29 S HN -0.706 7.525 8.310 0.000 0.079 0.454 30 E N 2.081 122.282 120.200 0.002 0.000 2.204 30 E HA -0.317 4.039 4.350 0.011 0.000 0.194 30 E C 1.832 178.438 176.600 0.009 0.000 0.989 30 E CA 3.397 59.801 56.400 0.006 0.000 0.824 30 E CB 0.244 29.942 29.700 -0.002 0.000 0.756 30 E HN 0.558 8.918 8.360 -0.000 0.000 0.477 31 E N -0.874 119.329 120.200 0.005 0.000 2.077 31 E HA -0.326 4.029 4.350 0.008 0.000 0.193 31 E C 1.905 178.512 176.600 0.012 0.000 0.989 31 E CA 3.457 59.861 56.400 0.007 0.000 0.800 31 E CB -0.535 29.167 29.700 0.003 0.000 0.746 31 E HN 0.207 8.543 8.360 0.002 0.024 0.452 32 E N -1.745 118.460 120.200 0.008 0.000 2.268 32 E HA -0.250 4.102 4.350 0.004 0.000 0.195 32 E C 2.217 178.825 176.600 0.013 0.000 0.995 32 E CA 2.341 58.745 56.400 0.006 0.000 0.836 32 E CB -0.409 29.291 29.700 0.001 0.000 0.763 32 E HN 0.402 8.765 8.360 0.005 0.000 0.491 33 L N -2.452 118.783 121.223 0.020 0.000 2.240 33 L HA -0.199 4.150 4.340 0.016 0.000 0.211 33 L C 1.548 178.452 176.870 0.058 0.000 1.106 33 L CA 2.796 57.655 54.840 0.032 0.000 0.793 33 L CB 0.053 42.137 42.059 0.041 0.000 0.927 33 L HN -0.789 7.291 8.230 0.019 0.161 0.446 34 V N 0.851 120.802 119.914 0.061 0.000 2.302 34 V HA -0.416 3.782 4.120 0.132 0.000 0.243 34 V C 1.187 177.323 176.094 0.069 0.000 1.036 34 V CA 3.717 66.067 62.300 0.082 0.000 1.020 34 V CB 0.072 31.927 31.823 0.055 0.000 0.657 34 V HN -0.560 7.518 8.190 0.043 0.137 0.453 35 K N -0.881 119.548 120.400 0.047 0.000 2.360 35 K HA -0.249 4.106 4.320 0.057 0.000 0.201 35 K C 2.812 179.449 176.600 0.062 0.000 1.046 35 K CA 2.466 58.780 56.287 0.045 0.000 0.940 35 K CB -0.610 31.900 32.500 0.016 0.000 0.748 35 K HN -0.354 7.917 8.250 0.035 0.000 0.465 36 L N -1.190 120.064 121.223 0.052 0.000 2.127 36 L HA -0.111 4.265 4.340 0.060 0.000 0.203 36 L C 1.906 178.828 176.870 0.085 0.000 1.080 36 L CA 2.480 57.352 54.840 0.054 0.000 0.768 36 L CB -0.883 41.181 42.059 0.008 0.000 0.924 36 L HN -0.523 7.629 8.230 0.043 0.103 0.444 37 V N 0.363 120.310 119.914 0.055 0.000 2.283 37 V HA -0.417 3.685 4.120 -0.031 0.000 0.243 37 V C 1.659 177.829 176.094 0.127 0.000 1.039 37 V CA 4.091 66.406 62.300 0.025 0.000 1.016 37 V CB -0.052 31.757 31.823 -0.024 0.000 0.650 37 V HN -0.667 7.460 8.190 0.056 0.096 0.449 38 T N 1.262 115.890 114.554 0.124 0.000 2.685 38 T HA -0.421 3.998 4.350 0.115 0.000 0.268 38 T C 1.337 176.135 174.700 0.165 0.000 1.034 38 T CA 5.141 67.317 62.100 0.127 0.000 1.149 38 T CB -0.317 68.610 68.868 0.099 0.000 0.860 38 T HN 0.028 8.333 8.240 0.108 0.000 0.449 39 H N 1.826 120.936 119.070 0.066 0.000 2.319 39 H HA -0.345 4.227 4.556 0.027 0.000 0.299 39 H C 1.577 176.959 175.328 0.090 0.000 1.092 39 H CA 3.528 59.605 56.048 0.049 0.000 1.302 39 H CB 0.378 30.154 29.762 0.024 0.000 1.373 39 H HN -0.711 7.707 8.280 0.242 0.007 0.497 40 F N -0.165 119.755 119.950 -0.050 0.000 2.120 40 F HA -0.468 4.117 4.527 0.097 0.000 0.300 40 F C 1.490 177.262 175.800 -0.047 0.000 1.095 40 F CA 2.865 60.851 58.000 -0.024 0.000 1.249 40 F CB -0.133 38.816 39.000 -0.084 0.000 0.995 40 F HN -0.758 7.624 8.300 0.283 0.088 0.480 41 E N -1.211 119.134 120.200 0.241 0.000 2.058 41 E HA -0.498 3.943 4.350 0.153 0.000 0.194 41 E C 2.195 178.722 176.600 -0.121 0.000 0.997 41 E CA 3.658 60.111 56.400 0.088 0.000 0.801 41 E CB -0.254 29.513 29.700 0.112 0.000 0.746 41 E HN -0.392 8.073 8.360 0.316 0.085 0.450 42 E N -3.406 116.721 120.200 -0.122 0.000 2.418 42 E HA -0.169 4.112 4.350 -0.115 0.000 0.197 42 E C 1.406 177.843 176.600 -0.271 0.000 1.026 42 E CA 1.643 57.949 56.400 -0.156 0.000 0.862 42 E CB -0.309 29.337 29.700 -0.090 0.000 0.799 42 E HN -0.492 7.751 8.360 -0.063 0.079 0.518 43 M N -1.991 117.366 119.600 -0.406 0.000 2.131 43 M HA -0.067 4.186 4.480 -0.377 0.000 0.253 43 M C 1.944 177.950 176.300 -0.489 0.000 1.107 43 M CA 2.185 57.196 55.300 -0.483 0.000 1.147 43 M CB 0.567 32.802 32.600 -0.609 0.000 1.279 43 M HN -0.414 7.428 8.290 -0.417 0.198 0.432 44 T N -2.650 111.500 114.554 -0.673 0.000 3.107 44 T HA -0.091 4.054 4.350 -0.343 0.000 0.249 44 T C 0.162 174.550 174.700 -0.519 0.000 1.096 44 T CA -0.216 61.556 62.100 -0.547 0.000 1.012 44 T CB -0.308 68.156 68.868 -0.675 0.000 0.977 44 T HN -0.529 7.173 8.240 -0.896 0.000 0.527 45 E N -3.049 116.925 120.200 -0.378 0.000 2.735 45 E HA -0.524 3.869 4.350 -0.159 -0.138 0.261 45 E C -1.736 174.605 176.600 -0.432 0.000 1.137 45 E CA 1.172 57.434 56.400 -0.230 0.000 0.754 45 E CB -2.261 27.430 29.700 -0.014 0.000 1.352 45 E HN -0.566 7.495 8.360 -0.373 0.076 0.430 46 H N -0.914 117.626 119.070 -0.883 0.000 3.073 46 H HA -0.199 3.006 4.556 -2.251 0.000 0.340 46 H C -1.003 174.102 175.328 -0.372 0.000 1.054 46 H CA 1.085 56.477 56.048 -1.093 0.000 1.372 46 H CB 1.162 30.568 29.762 -0.593 0.000 1.314 46 H HN -0.289 7.564 8.280 -0.624 0.053 0.603 47 P HA -0.078 4.318 4.420 -0.040 0.000 0.216 47 P C 0.029 177.322 177.300 -0.012 0.000 1.153 47 P CA 1.697 64.730 63.100 -0.113 0.000 0.844 47 P CB 0.806 32.477 31.700 -0.048 0.000 0.787 48 S N -1.988 113.781 115.700 0.114 0.000 2.402 48 S HA -0.286 4.178 4.470 -0.009 0.000 0.229 48 S C 1.389 176.043 174.600 0.090 0.000 1.021 48 S CA 2.377 60.650 58.200 0.121 0.000 0.974 48 S CB 0.329 63.666 63.200 0.228 0.000 0.800 48 S HN -0.554 7.818 8.310 0.103 0.000 0.484 49 G N 0.927 109.852 108.800 0.208 0.000 2.620 49 G HA2 -0.496 3.665 3.960 0.334 0.000 0.315 49 G HA3 -0.496 3.530 3.960 0.110 0.000 0.315 49 G C 0.568 175.465 174.900 -0.006 0.000 1.179 49 G CA 1.545 46.748 45.100 0.172 0.000 0.971 49 G HN -0.471 7.974 8.290 0.419 0.096 0.544 50 S N 4.990 120.675 115.700 -0.026 0.000 2.660 50 S HA -0.123 4.150 4.470 -0.329 0.000 0.223 50 S C -0.012 174.492 174.600 -0.160 0.000 0.963 50 S CA 1.532 59.649 58.200 -0.138 0.000 0.932 50 S CB -0.698 62.545 63.200 0.073 0.000 0.775 50 S HN 0.052 8.380 8.310 0.030 0.000 0.531 51 D N 2.939 123.268 120.400 -0.119 0.000 2.183 51 D HA -0.016 4.646 4.640 0.037 0.000 0.205 51 D C 1.049 177.314 176.300 -0.059 0.000 0.962 51 D CA 2.401 56.366 54.000 -0.059 0.000 0.849 51 D CB 0.004 40.690 40.800 -0.191 0.000 0.978 51 D HN -0.420 7.659 8.370 -0.092 0.236 0.488 52 L N -2.753 118.337 121.223 -0.221 0.000 2.211 52 L HA -0.308 3.932 4.340 -0.166 0.000 0.216 52 L C 0.653 177.311 176.870 -0.352 0.000 1.092 52 L CA 2.738 57.379 54.840 -0.331 0.000 0.767 52 L CB -0.180 41.475 42.059 -0.673 0.000 0.894 52 L HN -0.701 7.387 8.230 -0.236 0.000 0.437 53 I N -7.625 112.658 120.570 -0.479 0.000 3.300 53 I HA -0.197 3.749 4.170 -0.372 0.000 0.279 53 I C 0.277 176.188 176.117 -0.343 0.000 1.172 53 I CA 1.314 62.301 61.300 -0.521 0.000 1.431 53 I CB 1.134 38.625 38.000 -0.848 0.000 1.240 53 I HN -1.059 6.782 8.210 -0.538 0.046 0.453 54 Y N -2.952 117.320 120.300 -0.047 0.000 2.676 54 Y HA -0.056 4.505 4.550 0.018 0.000 0.331 54 Y C -0.471 175.555 175.900 0.210 0.000 1.128 54 Y CA -0.832 57.288 58.100 0.034 0.000 1.360 54 Y CB -0.585 37.875 38.460 0.001 0.000 1.176 54 Y HN -0.549 7.400 8.280 -0.458 0.056 0.518 55 Y N -0.469 119.845 120.300 0.025 0.000 2.720 55 Y HA 0.235 4.810 4.550 0.041 0.000 0.279 55 Y C -2.808 173.087 175.900 -0.008 0.000 1.013 55 Y CA -3.054 55.058 58.100 0.019 0.000 1.170 55 Y CB 1.948 40.420 38.460 0.020 0.000 1.150 55 Y HN -0.204 8.051 8.280 0.140 0.109 0.596 56 P HA 0.115 4.511 4.420 -0.040 0.000 0.281 56 P C -0.625 176.607 177.300 -0.113 0.000 1.286 56 P CA -0.771 62.296 63.100 -0.056 0.000 0.772 56 P CB 0.402 32.081 31.700 -0.034 0.000 0.862 57 K N 3.082 123.424 120.400 -0.097 0.000 2.580 57 K HA -0.287 3.938 4.320 -0.158 0.000 0.278 57 K C 0.595 177.142 176.600 -0.090 0.000 0.960 57 K CA 0.641 56.865 56.287 -0.104 0.000 0.988 57 K CB 0.737 33.208 32.500 -0.049 0.000 0.887 57 K HN 0.221 8.435 8.250 -0.060 0.000 0.509 58 E N 2.597 122.743 120.200 -0.091 0.000 1.775 58 E HA -0.269 4.042 4.350 -0.065 0.000 0.266 58 E C 0.158 176.733 176.600 -0.041 0.000 1.191 58 E CA 1.084 57.445 56.400 -0.065 0.000 1.048 58 E CB -1.101 28.562 29.700 -0.063 0.000 1.081 58 E HN 0.241 8.540 8.360 -0.102 0.000 0.434 59 G N 5.400 114.179 108.800 -0.035 0.000 2.672 59 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.197 59 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.197 59 G C -0.569 174.320 174.900 -0.019 0.000 0.995 59 G CA -0.375 44.712 45.100 -0.023 0.000 0.754 59 G HN 0.147 8.390 8.290 -0.039 0.023 0.505 60 D N 1.479 121.865 120.400 -0.024 0.000 2.358 60 D HA 0.178 4.812 4.640 -0.011 0.000 0.287 60 D C -1.278 175.010 176.300 -0.020 0.000 1.181 60 D CA -0.967 53.022 54.000 -0.018 0.000 1.103 60 D CB 1.192 41.982 40.800 -0.017 0.000 1.168 60 D HN -0.420 7.816 8.370 -0.033 0.115 0.552 61 D N -2.168 118.219 120.400 -0.021 0.000 2.732 61 D HA 0.075 4.700 4.640 -0.024 0.000 0.229 61 D C -1.286 174.993 176.300 -0.035 0.000 1.152 61 D CA -0.657 53.328 54.000 -0.025 0.000 0.854 61 D CB 2.945 43.733 40.800 -0.021 0.000 1.590 61 D HN -0.042 8.316 8.370 -0.019 0.000 0.468 62 D N -1.903 118.474 120.400 -0.039 0.000 2.363 62 D HA -0.042 4.557 4.640 -0.067 0.000 0.214 62 D C -0.243 176.011 176.300 -0.076 0.000 1.093 62 D CA -0.295 53.670 54.000 -0.058 0.000 0.837 62 D CB 0.173 40.949 40.800 -0.041 0.000 0.948 62 D HN 0.108 8.459 8.370 -0.032 0.000 0.507 63 S N 1.358 117.022 115.700 -0.059 0.000 2.564 63 S HA -0.111 4.322 4.470 -0.062 0.000 0.263 63 S C 0.153 174.698 174.600 -0.091 0.000 1.378 63 S CA -1.056 57.105 58.200 -0.064 0.000 0.996 63 S CB 1.045 64.218 63.200 -0.045 0.000 0.881 63 S HN -0.551 7.663 8.310 -0.045 0.069 0.555 64 P HA 0.007 4.326 4.420 -0.168 0.000 0.219 64 P C 1.165 178.410 177.300 -0.092 0.000 1.154 64 P CA 1.725 64.751 63.100 -0.124 0.000 0.826 64 P CB 0.593 32.221 31.700 -0.120 0.000 0.795 65 S N -1.526 114.137 115.700 -0.062 0.000 2.402 65 S HA -0.311 4.137 4.470 -0.035 0.000 0.229 65 S C 2.082 176.673 174.600 -0.016 0.000 1.021 65 S CA 3.176 61.355 58.200 -0.035 0.000 0.974 65 S CB -0.421 62.763 63.200 -0.026 0.000 0.800 65 S HN -0.179 8.095 8.310 -0.059 0.000 0.484 66 G N -0.995 107.790 108.800 -0.025 0.000 2.572 66 G HA2 -0.070 3.896 3.960 0.010 0.000 0.216 66 G HA3 -0.070 4.043 3.960 -0.016 -0.162 0.216 66 G C 0.448 175.340 174.900 -0.013 0.000 1.133 66 G CA 1.278 46.373 45.100 -0.009 0.000 0.791 66 G HN -0.582 7.670 8.290 -0.039 0.014 0.538 67 I N 0.401 120.940 120.570 -0.051 0.000 2.731 67 I HA -0.164 3.951 4.170 -0.090 0.000 0.260 67 I C 0.849 176.979 176.117 0.022 0.000 1.138 67 I CA 2.498 63.743 61.300 -0.092 0.000 1.461 67 I CB 0.586 38.448 38.000 -0.230 0.000 1.128 67 I HN -0.964 7.039 8.210 -0.067 0.166 0.438 68 V N 0.169 120.121 119.914 0.062 0.000 2.719 68 V HA -0.383 3.992 4.120 0.426 0.000 0.252 68 V C 1.711 177.939 176.094 0.224 0.000 1.065 68 V CA 2.877 65.310 62.300 0.222 0.000 1.086 68 V CB -1.183 30.703 31.823 0.105 0.000 0.700 68 V HN 0.155 8.342 8.190 -0.004 0.000 0.467 69 N N -0.759 118.017 118.700 0.128 0.000 2.331 69 N HA -0.269 4.558 4.740 0.144 0.000 0.180 69 N C 1.734 177.347 175.510 0.171 0.000 1.019 69 N CA 2.886 56.014 53.050 0.131 0.000 0.881 69 N CB -0.027 38.505 38.487 0.075 0.000 0.972 69 N HN -0.026 8.277 8.380 0.075 0.121 0.435 70 T N 2.048 116.695 114.554 0.156 0.000 2.701 70 T HA -0.285 4.174 4.350 0.181 0.000 0.263 70 T C 1.860 176.739 174.700 0.298 0.000 1.040 70 T CA 4.199 66.408 62.100 0.181 0.000 1.147 70 T CB -0.215 68.706 68.868 0.087 0.000 0.865 70 T HN -0.812 7.420 8.240 0.116 0.076 0.426 71 V N 2.779 122.889 119.914 0.326 0.000 2.287 71 V HA -0.456 4.005 4.120 0.568 0.000 0.248 71 V C 1.383 177.748 176.094 0.452 0.000 1.053 71 V CA 3.767 66.336 62.300 0.448 0.000 1.027 71 V CB -0.423 31.656 31.823 0.427 0.000 0.646 71 V HN -0.196 8.166 8.190 0.286 0.000 0.447 72 K N -1.581 119.091 120.400 0.453 0.000 2.127 72 K HA -0.441 4.187 4.320 0.514 0.000 0.212 72 K C 2.083 178.849 176.600 0.276 0.000 1.050 72 K CA 3.338 59.878 56.287 0.421 0.000 0.929 72 K CB -0.313 32.404 32.500 0.362 0.000 0.715 72 K HN -0.227 8.304 8.250 0.469 0.000 0.457 73 Q N -3.118 116.839 119.800 0.262 0.000 2.212 73 Q HA -0.162 4.261 4.340 0.138 0.000 0.199 73 Q C 1.740 177.866 176.000 0.210 0.000 0.950 73 Q CA 2.169 58.087 55.803 0.192 0.000 0.863 73 Q CB 0.557 29.397 28.738 0.171 0.000 0.944 73 Q HN -0.671 7.669 8.270 0.283 0.100 0.465 74 W N 1.888 123.271 121.300 0.137 0.000 2.329 74 W HA -0.461 4.262 4.660 0.104 0.000 0.324 74 W C 1.587 178.130 176.519 0.040 0.000 1.222 74 W CA 4.513 61.934 57.345 0.128 0.000 1.270 74 W CB -0.147 29.485 29.460 0.286 0.000 1.167 74 W HN 0.355 8.728 8.180 0.500 0.107 0.467 75 R N -2.442 118.232 120.500 0.290 0.000 2.244 75 R HA -0.521 3.720 4.340 -0.164 0.000 0.252 75 R C 2.237 178.424 176.300 -0.188 0.000 1.177 75 R CA 3.179 59.261 56.100 -0.029 0.000 1.004 75 R CB -0.675 29.620 30.300 -0.007 0.000 0.873 75 R HN 0.173 8.785 8.270 0.570 0.000 0.469 76 A N -2.658 120.092 122.820 -0.117 0.000 1.903 76 A HA -0.103 4.149 4.320 -0.113 0.000 0.213 76 A C 1.807 179.274 177.584 -0.195 0.000 1.185 76 A CA 2.288 54.255 52.037 -0.117 0.000 0.628 76 A CB -0.754 18.223 19.000 -0.038 0.000 0.830 76 A HN -0.278 7.671 8.150 -0.026 0.186 0.446 77 A N 0.021 122.693 122.820 -0.247 0.000 1.877 77 A HA -0.233 3.974 4.320 -0.188 0.000 0.216 77 A C 1.733 179.061 177.584 -0.425 0.000 1.186 77 A CA 2.631 54.496 52.037 -0.287 0.000 0.620 77 A CB -0.434 18.395 19.000 -0.286 0.000 0.822 77 A HN -0.125 7.823 8.150 -0.210 0.076 0.443 78 N N -3.983 114.264 118.700 -0.756 0.000 2.521 78 N HA -0.144 4.232 4.740 -0.607 0.000 0.188 78 N C 0.121 175.335 175.510 -0.494 0.000 1.146 78 N CA 0.658 53.211 53.050 -0.828 0.000 0.893 78 N CB 0.397 37.781 38.487 -1.839 0.000 0.975 78 N HN -0.118 7.686 8.380 -0.960 0.000 0.451 79 G N -0.217 108.366 108.800 -0.361 0.000 2.422 79 G HA2 -0.396 3.531 3.960 -0.178 0.000 0.301 79 G HA3 -0.396 3.457 3.960 -0.178 0.000 0.301 79 G C -0.116 174.664 174.900 -0.200 0.000 0.981 79 G CA 1.172 46.141 45.100 -0.218 0.000 0.994 79 G HN -0.405 7.497 8.290 -0.367 0.168 0.514 80 K N -1.483 118.774 120.400 -0.237 0.000 2.829 80 K HA 0.215 4.463 4.320 -0.119 0.000 0.302 80 K C 0.467 177.000 176.600 -0.111 0.000 1.028 80 K CA -0.973 55.229 56.287 -0.142 0.000 1.054 80 K CB 0.592 33.060 32.500 -0.054 0.000 1.279 80 K HN -0.306 7.636 8.250 -0.317 0.118 0.485 81 S N 0.265 115.904 115.700 -0.102 0.000 2.310 81 S HA -0.100 4.318 4.470 -0.087 0.000 0.176 81 S C -0.148 174.357 174.600 -0.159 0.000 1.002 81 S CA 1.432 59.567 58.200 -0.109 0.000 1.105 81 S CB 0.942 64.086 63.200 -0.094 0.000 0.852 81 S HN 0.234 8.493 8.310 -0.085 0.000 0.475 82 G N -1.895 106.754 108.800 -0.252 0.000 2.341 82 G HA2 -0.015 3.565 3.960 -0.633 0.000 0.293 82 G HA3 -0.015 3.816 3.960 -0.216 0.000 0.293 82 G C -2.424 172.214 174.900 -0.436 0.000 1.298 82 G CA -0.569 44.291 45.100 -0.401 0.000 0.868 82 G HN -0.570 7.573 8.290 -0.245 0.000 0.540 83 F N -2.439 117.495 119.950 -0.026 0.000 2.299 83 F HA 0.314 5.150 4.527 -0.040 -0.333 0.293 83 F C 0.810 176.616 175.800 0.010 0.000 1.252 83 F CA -0.250 57.745 58.000 -0.010 0.000 1.160 83 F CB 1.439 40.460 39.000 0.035 0.000 1.405 83 F HN -0.016 8.114 8.300 -0.283 0.000 0.517 84 K N -0.624 119.925 120.400 0.248 0.000 3.065 84 K HA -0.153 4.261 4.320 0.079 -0.047 0.355 84 K C -0.182 176.485 176.600 0.112 0.000 1.026 84 K CA 0.407 56.767 56.287 0.122 0.000 1.177 84 K CB 0.867 33.417 32.500 0.082 0.000 1.076 84 K HN -0.107 8.281 8.250 0.327 0.058 0.456 85 Q N -2.375 117.469 119.800 0.073 0.000 2.266 85 Q HA 0.061 4.442 4.340 0.068 0.000 0.261 85 Q C -0.141 175.892 176.000 0.055 0.000 0.985 85 Q CA 0.086 55.924 55.803 0.059 0.000 0.873 85 Q CB 1.008 29.767 28.738 0.036 0.000 1.306 85 Q HN 0.072 8.376 8.270 0.056 0.000 0.447 86 G N 0.000 108.830 108.800 0.050 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.984 3.960 0.039 0.000 0.244 86 G CA 0.000 45.123 45.100 0.038 0.000 0.502 86 G HN 0.000 8.321 8.290 0.052 0.000 0.925