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 1soy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDSEFHRLA DQLWLTIEER LDDWDGDSDI DCEINGGVLT ITFENGSKII DATA SEQUENCE INRQEPLHQV WLATKQGGYH FDLKGDEWIC DRSGETFWDL LEQAATQQAG DATA SEQUENCE ETVSFR 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 4.506 4.480 0.044 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 N N 2.771 121.516 118.700 0.076 0.000 2.333 2 N HA -0.084 4.749 4.740 0.156 0.000 0.183 2 N C 1.336 176.952 175.510 0.177 0.000 1.030 2 N CA 1.411 54.526 53.050 0.108 0.000 0.867 2 N CB -0.658 37.840 38.487 0.020 0.000 1.027 2 N HN 0.130 8.540 8.380 0.049 0.000 0.435 3 D N 0.288 120.776 120.400 0.146 0.000 2.123 3 D HA -0.356 4.418 4.640 0.223 0.000 0.196 3 D C 1.882 178.380 176.300 0.330 0.000 0.992 3 D CA 3.484 57.620 54.000 0.226 0.000 0.833 3 D CB -0.125 40.777 40.800 0.171 0.000 0.954 3 D HN 0.542 8.968 8.370 0.093 0.000 0.455 4 S N -2.330 113.504 115.700 0.223 0.000 2.383 4 S HA -0.342 4.248 4.470 0.200 0.000 0.227 4 S C 1.991 176.706 174.600 0.191 0.000 1.026 4 S CA 3.743 62.056 58.200 0.188 0.000 0.981 4 S CB -0.548 62.719 63.200 0.111 0.000 0.818 4 S HN 0.287 8.696 8.310 0.165 0.000 0.472 5 E N 2.941 123.262 120.200 0.201 0.000 2.028 5 E HA -0.247 4.185 4.350 0.137 0.000 0.191 5 E C 1.725 178.434 176.600 0.181 0.000 0.988 5 E CA 2.585 59.098 56.400 0.188 0.000 0.799 5 E CB -0.404 29.452 29.700 0.259 0.000 0.755 5 E HN -0.918 7.474 8.360 0.208 0.093 0.447 6 F N 0.363 120.356 119.950 0.072 0.000 2.063 6 F HA -0.479 4.050 4.527 0.002 0.000 0.298 6 F C 2.127 177.883 175.800 -0.073 0.000 1.109 6 F CA 3.914 61.913 58.000 -0.002 0.000 1.212 6 F CB -0.045 38.938 39.000 -0.029 0.000 0.973 6 F HN 0.317 8.881 8.300 0.439 0.000 0.480 7 H N -1.923 117.154 119.070 0.011 0.000 2.353 7 H HA -0.292 4.108 4.556 -0.261 0.000 0.300 7 H C 2.693 177.953 175.328 -0.114 0.000 1.090 7 H CA 4.676 60.656 56.048 -0.112 0.000 1.327 7 H CB -0.029 29.719 29.762 -0.023 0.000 1.383 7 H HN -0.073 8.377 8.280 0.283 0.000 0.508 8 R N -0.440 120.110 120.500 0.084 0.000 2.090 8 R HA -0.236 4.138 4.340 0.057 0.000 0.228 8 R C 2.509 178.834 176.300 0.042 0.000 1.110 8 R CA 2.738 58.874 56.100 0.060 0.000 0.973 8 R CB -0.389 29.956 30.300 0.075 0.000 0.869 8 R HN -0.316 8.029 8.270 0.125 0.000 0.440 9 L N -1.103 120.133 121.223 0.022 0.000 1.989 9 L HA -0.396 4.025 4.340 0.135 0.000 0.211 9 L C 1.740 178.599 176.870 -0.018 0.000 1.071 9 L CA 3.240 58.114 54.840 0.057 0.000 0.749 9 L CB -0.334 41.788 42.059 0.105 0.000 0.890 9 L HN 0.026 8.264 8.230 0.014 0.000 0.431 10 A N -1.260 121.411 122.820 -0.249 0.000 1.873 10 A HA -0.508 3.671 4.320 -0.234 0.000 0.218 10 A C 1.872 179.387 177.584 -0.116 0.000 1.193 10 A CA 3.409 55.223 52.037 -0.372 0.000 0.629 10 A CB -1.203 17.272 19.000 -0.875 0.000 0.826 10 A HN 0.494 8.307 8.150 -0.375 0.111 0.447 11 D N -1.510 118.842 120.400 -0.081 0.000 2.116 11 D HA -0.387 4.273 4.640 0.033 0.000 0.193 11 D C 2.583 178.962 176.300 0.131 0.000 0.998 11 D CA 4.047 58.068 54.000 0.035 0.000 0.836 11 D CB 0.029 40.848 40.800 0.032 0.000 0.951 11 D HN 0.003 8.308 8.370 -0.109 0.000 0.449 12 Q N -1.124 118.755 119.800 0.133 0.000 2.167 12 Q HA -0.239 4.200 4.340 0.166 0.000 0.202 12 Q C 2.649 178.783 176.000 0.223 0.000 0.970 12 Q CA 2.711 58.619 55.803 0.176 0.000 0.855 12 Q CB -0.197 28.650 28.738 0.181 0.000 0.911 12 Q HN -0.473 7.857 8.270 0.101 0.000 0.438 13 L N 0.809 122.164 121.223 0.220 0.000 1.988 13 L HA -0.361 4.108 4.340 0.215 0.000 0.207 13 L C 2.003 178.988 176.870 0.191 0.000 1.071 13 L CA 3.073 58.025 54.840 0.187 0.000 0.744 13 L CB -0.528 41.574 42.059 0.072 0.000 0.893 13 L HN -0.177 8.168 8.230 0.192 0.000 0.433 14 W N -2.002 119.266 121.300 -0.054 0.000 2.317 14 W HA -0.455 4.173 4.660 -0.054 0.000 0.318 14 W C 2.700 179.232 176.519 0.022 0.000 1.227 14 W CA 2.987 60.311 57.345 -0.036 0.000 1.269 14 W CB 0.110 29.540 29.460 -0.051 0.000 1.155 14 W HN 0.109 8.677 8.180 0.646 0.000 0.484 15 L N -1.129 120.249 121.223 0.259 0.000 1.976 15 L HA -0.294 4.142 4.340 0.160 0.000 0.209 15 L C 2.022 178.985 176.870 0.156 0.000 1.071 15 L CA 3.307 58.253 54.840 0.177 0.000 0.746 15 L CB -0.542 41.609 42.059 0.155 0.000 0.890 15 L HN 0.043 8.445 8.230 0.287 0.000 0.432 16 T N 1.569 116.235 114.554 0.187 0.000 2.788 16 T HA -0.300 4.147 4.350 0.163 0.000 0.268 16 T C 2.518 177.352 174.700 0.223 0.000 1.044 16 T CA 4.807 67.030 62.100 0.205 0.000 1.139 16 T CB -0.285 68.742 68.868 0.265 0.000 0.867 16 T HN -0.466 7.898 8.240 0.207 0.000 0.454 17 I N 1.533 122.235 120.570 0.219 0.000 2.142 17 I HA -0.536 3.846 4.170 0.353 0.000 0.240 17 I C 1.065 177.273 176.117 0.152 0.000 1.078 17 I CA 4.647 66.072 61.300 0.210 0.000 1.343 17 I CB -0.368 37.665 38.000 0.056 0.000 1.046 17 I HN 0.531 8.855 8.210 0.189 0.000 0.405 18 E N -0.255 119.986 120.200 0.068 0.000 2.058 18 E HA -0.489 3.883 4.350 0.036 0.000 0.194 18 E C 1.998 178.646 176.600 0.081 0.000 0.997 18 E CA 3.819 60.250 56.400 0.053 0.000 0.801 18 E CB -0.301 29.421 29.700 0.037 0.000 0.746 18 E HN -0.566 7.819 8.360 0.042 0.000 0.450 19 E N -0.632 119.624 120.200 0.094 0.000 2.070 19 E HA -0.428 3.968 4.350 0.076 0.000 0.197 19 E C 2.337 178.993 176.600 0.093 0.000 1.004 19 E CA 3.279 59.732 56.400 0.089 0.000 0.805 19 E CB -0.101 29.655 29.700 0.092 0.000 0.744 19 E HN -0.005 8.416 8.360 0.102 0.000 0.451 20 R N -0.754 119.811 120.500 0.108 0.000 2.083 20 R HA -0.266 4.115 4.340 0.069 0.000 0.237 20 R C 2.603 178.936 176.300 0.054 0.000 1.137 20 R CA 2.689 58.835 56.100 0.077 0.000 0.951 20 R CB -0.309 30.045 30.300 0.089 0.000 0.851 20 R HN -0.209 8.143 8.270 0.136 0.000 0.434 21 L N -6.889 114.381 121.223 0.079 0.000 2.270 21 L HA 0.013 4.355 4.340 0.004 0.000 0.210 21 L C 1.193 178.119 176.870 0.094 0.000 1.104 21 L CA 2.535 57.414 54.840 0.065 0.000 0.804 21 L CB -0.385 41.746 42.059 0.121 0.000 0.937 21 L HN -0.419 7.890 8.230 0.131 0.000 0.450 22 D N -1.854 118.595 120.400 0.083 0.000 2.178 22 D HA -0.264 4.415 4.640 0.064 0.000 0.201 22 D C 1.031 177.376 176.300 0.075 0.000 0.980 22 D CA 3.113 57.155 54.000 0.070 0.000 0.842 22 D CB 0.549 41.383 40.800 0.056 0.000 0.948 22 D HN -0.102 8.316 8.370 0.081 0.000 0.472 23 D N -2.043 118.414 120.400 0.094 0.000 2.085 23 D HA -0.111 4.566 4.640 0.061 0.000 0.199 23 D C 0.371 176.747 176.300 0.126 0.000 0.981 23 D CA 2.208 56.267 54.000 0.098 0.000 0.834 23 D CB 0.673 41.541 40.800 0.114 0.000 0.992 23 D HN -0.475 7.870 8.370 0.096 0.083 0.457 24 W N 0.889 122.151 121.300 -0.062 0.000 2.216 24 W HA -0.088 4.529 4.660 -0.072 0.000 0.326 24 W C -0.744 175.740 176.519 -0.058 0.000 1.319 24 W CA 0.683 57.981 57.345 -0.080 0.000 1.213 24 W CB 0.663 30.039 29.460 -0.140 0.000 1.171 24 W HN -0.448 7.907 8.180 0.292 0.000 0.557 25 D N 4.812 125.102 120.400 -0.183 0.000 2.252 25 D HA 0.022 4.660 4.640 -0.003 0.000 0.289 25 D C -0.149 176.162 176.300 0.018 0.000 1.161 25 D CA 0.010 53.954 54.000 -0.094 0.000 1.060 25 D CB 0.895 41.592 40.800 -0.171 0.000 1.143 25 D HN -0.289 7.753 8.370 -0.548 0.000 0.519 26 G N -1.559 107.233 108.800 -0.014 0.000 2.344 26 G HA2 -0.105 4.109 3.960 0.083 0.000 0.282 26 G HA3 -0.105 3.906 3.960 0.086 0.000 0.282 26 G C -1.605 173.303 174.900 0.014 0.000 1.281 26 G CA -0.077 45.053 45.100 0.050 0.000 0.877 26 G HN -0.179 8.073 8.290 -0.064 0.000 0.494 27 D N -0.455 119.957 120.400 0.019 0.000 2.202 27 D HA -0.107 4.532 4.640 -0.002 0.000 0.214 27 D C 0.311 176.618 176.300 0.013 0.000 0.967 27 D CA 1.802 55.804 54.000 0.005 0.000 0.871 27 D CB 0.218 41.015 40.800 -0.004 0.000 1.020 27 D HN 0.026 8.412 8.370 0.027 0.000 0.474 28 S N -1.327 114.386 115.700 0.022 0.000 2.652 28 S HA -0.046 4.448 4.470 0.039 0.000 0.267 28 S C -0.996 173.649 174.600 0.074 0.000 1.201 28 S CA -0.640 57.588 58.200 0.047 0.000 0.996 28 S CB 1.178 64.407 63.200 0.049 0.000 1.054 28 S HN -0.366 7.952 8.310 0.014 0.000 0.561 29 D N -1.452 119.009 120.400 0.101 0.000 2.478 29 D HA 0.224 4.910 4.640 0.077 0.000 0.263 29 D C -0.993 175.397 176.300 0.150 0.000 1.153 29 D CA -1.082 52.976 54.000 0.097 0.000 1.038 29 D CB 1.731 42.572 40.800 0.067 0.000 1.120 29 D HN -0.255 8.184 8.370 0.114 0.000 0.564 30 I N -0.573 120.062 120.570 0.108 0.000 2.649 30 I HA 0.283 4.691 4.170 0.116 -0.169 0.289 30 I C -2.053 174.088 176.117 0.040 0.000 1.222 30 I CA -0.949 60.413 61.300 0.103 0.000 1.046 30 I CB 3.284 41.365 38.000 0.134 0.000 1.272 30 I HN 0.054 8.309 8.210 0.074 0.000 0.425 31 D N 8.558 128.954 120.400 -0.007 0.000 2.620 31 D HA 0.355 4.994 4.640 -0.001 0.000 0.252 31 D C -0.954 175.315 176.300 -0.053 0.000 1.207 31 D CA -1.107 52.880 54.000 -0.021 0.000 0.884 31 D CB 3.393 44.181 40.800 -0.020 0.000 1.262 31 D HN 0.751 9.096 8.370 -0.041 0.000 0.552 32 C N 5.489 124.771 119.300 -0.030 0.000 2.435 32 C HA 0.462 4.999 4.460 -0.072 -0.121 0.375 32 C C -0.734 174.235 174.990 -0.034 0.000 1.281 32 C CA -1.803 57.191 59.018 -0.041 0.000 1.963 32 C CB 0.787 28.519 27.740 -0.012 0.000 2.490 32 C HN 0.655 8.881 8.230 -0.007 0.000 0.557 33 E N 4.400 124.571 120.200 -0.048 0.000 2.191 33 E HA 0.193 4.535 4.350 -0.015 0.000 0.278 33 E C -1.739 174.853 176.600 -0.014 0.000 0.972 33 E CA -1.160 55.223 56.400 -0.028 0.000 0.804 33 E CB 2.577 32.257 29.700 -0.034 0.000 1.110 33 E HN 0.522 8.731 8.360 -0.073 0.107 0.394 34 I N 4.808 125.388 120.570 0.017 0.000 2.439 34 I HA 0.447 4.810 4.170 0.065 -0.154 0.283 34 I C -1.908 174.246 176.117 0.062 0.000 1.023 34 I CA -1.638 59.695 61.300 0.055 0.000 1.100 34 I CB 2.419 40.461 38.000 0.070 0.000 1.238 34 I HN 0.251 8.472 8.210 0.018 0.000 0.445 35 N N 8.543 127.294 118.700 0.084 0.000 2.701 35 N HA 0.332 5.104 4.740 0.053 0.000 0.290 35 N C -0.711 174.857 175.510 0.096 0.000 1.338 35 N CA -1.280 51.812 53.050 0.069 0.000 0.799 35 N CB 3.573 42.087 38.487 0.044 0.000 1.491 35 N HN 0.700 9.147 8.380 0.112 0.000 0.540 36 G N -1.114 107.722 108.800 0.060 0.000 2.690 36 G HA2 -0.085 3.900 3.960 0.042 0.000 0.294 36 G HA3 -0.085 3.890 3.960 0.024 0.000 0.294 36 G C 0.141 175.067 174.900 0.042 0.000 0.793 36 G CA 0.604 45.730 45.100 0.043 0.000 1.818 36 G HN 0.301 8.615 8.290 0.041 0.000 0.515 37 G N 5.045 113.878 108.800 0.054 0.000 2.137 37 G HA2 -0.250 3.578 3.960 -0.220 0.000 0.237 37 G HA3 -0.250 3.678 3.960 -0.053 0.000 0.237 37 G C -1.260 173.830 174.900 0.317 0.000 1.002 37 G CA -0.045 45.061 45.100 0.009 0.000 0.702 37 G HN -0.290 8.045 8.290 0.074 0.000 0.515 38 V N -0.782 119.386 119.914 0.423 0.000 2.760 38 V HA 0.654 5.159 4.120 0.360 -0.168 0.309 38 V C -1.974 174.243 176.094 0.205 0.000 1.077 38 V CA -1.494 60.991 62.300 0.308 0.000 0.910 38 V CB 2.856 34.752 31.823 0.121 0.000 1.008 38 V HN -0.354 7.937 8.190 0.343 0.106 0.424 39 L N 6.027 127.214 121.223 -0.060 0.000 2.346 39 L HA 0.800 5.286 4.340 -0.097 -0.204 0.274 39 L C -1.181 175.606 176.870 -0.138 0.000 1.007 39 L CA -1.505 53.216 54.840 -0.197 0.000 0.818 39 L CB 3.611 45.368 42.059 -0.503 0.000 1.284 39 L HN 0.892 8.950 8.230 -0.106 0.109 0.424 40 T N 3.941 118.431 114.554 -0.106 0.000 2.965 40 T HA 0.606 5.112 4.350 -0.100 -0.216 0.306 40 T C -0.673 173.945 174.700 -0.138 0.000 0.991 40 T CA -0.408 61.634 62.100 -0.098 0.000 1.001 40 T CB 1.268 70.100 68.868 -0.060 0.000 0.984 40 T HN 0.598 8.781 8.240 -0.095 0.000 0.446 41 I N 8.678 129.139 120.570 -0.181 0.000 2.291 41 I HA 0.150 4.217 4.170 -0.173 0.000 0.290 41 I C -1.383 174.425 176.117 -0.516 0.000 1.050 41 I CA -0.168 60.994 61.300 -0.230 0.000 1.245 41 I CB -0.303 37.626 38.000 -0.119 0.000 1.405 41 I HN 0.595 8.708 8.210 -0.161 0.000 0.478 42 T N 9.213 123.466 114.554 -0.501 0.000 2.807 42 T HA 0.587 4.586 4.350 -0.833 -0.149 0.279 42 T C -0.557 173.786 174.700 -0.594 0.000 0.993 42 T CA -1.011 60.724 62.100 -0.608 0.000 0.970 42 T CB 1.843 70.548 68.868 -0.271 0.000 0.950 42 T HN 0.332 8.392 8.240 -0.301 0.000 0.441 43 F N 3.659 123.623 119.950 0.023 0.000 2.410 43 F HA 0.570 5.271 4.527 0.025 -0.158 0.324 43 F C 1.760 177.571 175.800 0.019 0.000 1.093 43 F CA -2.494 55.520 58.000 0.023 0.000 1.028 43 F CB 1.338 40.352 39.000 0.025 0.000 1.309 43 F HN 0.330 8.041 8.300 -0.981 0.000 0.499 44 E N 1.099 121.427 120.200 0.213 0.000 2.347 44 E HA -0.247 4.151 4.350 0.080 0.000 0.196 44 E C 0.984 177.650 176.600 0.109 0.000 1.008 44 E CA 2.678 59.148 56.400 0.117 0.000 0.852 44 E CB -0.364 29.392 29.700 0.093 0.000 0.783 44 E HN 0.396 8.902 8.360 0.243 0.000 0.505 45 N N -1.092 117.703 118.700 0.158 0.000 2.453 45 N HA -0.179 4.614 4.740 0.087 0.000 0.183 45 N C 1.005 176.586 175.510 0.119 0.000 1.041 45 N CA 0.562 53.691 53.050 0.130 0.000 0.900 45 N CB 0.445 39.021 38.487 0.149 0.000 0.961 45 N HN -0.193 8.290 8.380 0.230 0.034 0.443 46 G N -0.878 107.992 108.800 0.117 0.000 2.217 46 G HA2 -0.353 3.626 3.960 0.031 0.000 0.246 46 G HA3 -0.353 3.640 3.960 0.055 0.000 0.246 46 G C -0.637 174.303 174.900 0.068 0.000 0.990 46 G CA 0.289 45.428 45.100 0.065 0.000 0.627 46 G HN -0.072 8.131 8.290 0.134 0.168 0.522 47 S N 1.677 117.474 115.700 0.160 0.000 2.624 47 S HA 0.139 4.673 4.470 0.106 0.000 0.263 47 S C -1.695 172.962 174.600 0.095 0.000 1.287 47 S CA 0.762 59.076 58.200 0.189 0.000 0.990 47 S CB 1.054 64.418 63.200 0.274 0.000 0.950 47 S HN -0.560 7.930 8.310 0.227 -0.044 0.561 48 K N -3.513 116.932 120.400 0.075 0.000 2.625 48 K HA 0.605 4.731 4.320 -0.600 -0.166 0.284 48 K C -1.689 174.902 176.600 -0.015 0.000 0.984 48 K CA -0.929 55.254 56.287 -0.174 0.000 0.865 48 K CB 3.372 35.762 32.500 -0.184 0.000 1.468 48 K HN -0.248 8.096 8.250 0.157 0.000 0.407 49 I N -0.606 119.923 120.570 -0.069 0.000 2.392 49 I HA 0.520 4.821 4.170 -0.013 -0.138 0.295 49 I C -0.807 175.277 176.117 -0.055 0.000 0.985 49 I CA -2.880 58.399 61.300 -0.034 0.000 1.221 49 I CB 0.852 38.833 38.000 -0.031 0.000 1.366 49 I HN 0.306 8.397 8.210 -0.199 0.000 0.467 50 I N 6.316 126.878 120.570 -0.014 0.000 2.355 50 I HA 0.330 4.548 4.170 0.081 0.000 0.288 50 I C -1.391 174.846 176.117 0.200 0.000 0.999 50 I CA -1.867 59.510 61.300 0.127 0.000 1.163 50 I CB -0.028 38.162 38.000 0.317 0.000 1.316 50 I HN 0.966 9.032 8.210 -0.054 0.112 0.454 51 I N 7.744 128.384 120.570 0.115 0.000 2.447 51 I HA 0.326 4.627 4.170 0.218 0.000 0.287 51 I C -1.707 174.496 176.117 0.144 0.000 1.023 51 I CA -1.195 60.133 61.300 0.047 0.000 1.083 51 I CB 2.074 39.834 38.000 -0.400 0.000 1.245 51 I HN 0.735 8.957 8.210 0.020 0.000 0.434 52 N N 6.413 125.314 118.700 0.334 0.000 3.116 52 N HA 0.551 5.672 4.740 0.352 -0.170 0.244 52 N C -2.684 172.959 175.510 0.222 0.000 1.485 52 N CA -1.131 52.024 53.050 0.174 0.000 0.884 52 N CB 3.715 42.084 38.487 -0.197 0.000 1.415 52 N HN -0.280 8.495 8.380 0.658 0.000 0.524 53 R N -1.894 118.682 120.500 0.127 0.000 2.771 53 R HA 0.638 5.160 4.340 0.302 0.000 0.274 53 R C -1.253 175.115 176.300 0.113 0.000 0.987 53 R CA -1.272 54.958 56.100 0.216 0.000 0.908 53 R CB 3.092 33.530 30.300 0.230 0.000 1.213 53 R HN 0.171 8.473 8.270 0.052 0.000 0.468 54 Q N 1.111 121.001 119.800 0.151 0.000 2.968 54 Q HA 0.131 4.459 4.340 -0.020 0.000 0.245 54 Q C -0.700 175.256 176.000 -0.072 0.000 1.136 54 Q CA -0.528 55.290 55.803 0.025 0.000 0.410 54 Q CB 1.396 30.160 28.738 0.044 0.000 5.262 54 Q HN 0.315 8.743 8.270 0.263 0.000 0.356 55 E N 0.816 120.919 120.200 -0.162 0.000 2.338 55 E HA 0.318 4.537 4.350 -0.219 0.000 0.272 55 E C -1.202 174.987 176.600 -0.684 0.000 1.029 55 E CA -2.751 53.474 56.400 -0.293 0.000 0.872 55 E CB -0.620 28.948 29.700 -0.220 0.000 1.015 55 E HN -0.024 8.276 8.360 -0.100 0.000 0.417 56 P HA -0.006 3.324 4.420 -1.817 0.000 0.231 56 P C -2.356 174.636 177.300 -0.513 0.000 1.756 56 P CA 0.291 62.895 63.100 -0.827 0.000 0.990 56 P CB -1.664 29.846 31.700 -0.315 0.000 1.973 57 L N -1.184 119.718 121.223 -0.536 0.000 3.192 57 L HA 0.230 4.487 4.340 -0.138 0.000 0.200 57 L C -1.129 175.762 176.870 0.035 0.000 1.356 57 L CA -0.496 54.217 54.840 -0.212 0.000 2.253 57 L CB 1.433 43.389 42.059 -0.172 0.000 2.210 57 L HN -0.246 7.405 8.230 -0.809 0.093 0.943 58 H N -1.207 117.827 119.070 -0.060 0.000 2.854 58 H HA 0.198 5.049 4.556 0.492 0.000 0.275 58 H C -1.668 173.778 175.328 0.197 0.000 1.198 58 H CA -0.834 55.328 56.048 0.191 0.000 1.489 58 H CB 0.620 30.460 29.762 0.130 0.000 1.519 58 H HN -0.230 8.054 8.280 0.006 0.000 0.503 59 Q N 4.254 124.290 119.800 0.393 0.000 2.313 59 Q HA 0.269 4.851 4.340 0.403 0.000 0.255 59 Q C -2.927 173.355 176.000 0.470 0.000 0.944 59 Q CA -0.236 55.775 55.803 0.345 0.000 0.881 59 Q CB 3.660 32.449 28.738 0.085 0.000 1.375 59 Q HN -0.078 8.414 8.270 0.370 0.000 0.422 60 V N 4.229 124.441 119.914 0.497 0.000 3.040 60 V HA 0.317 4.691 4.120 0.422 0.000 0.312 60 V C -2.285 174.073 176.094 0.441 0.000 1.115 60 V CA -1.506 61.058 62.300 0.440 0.000 0.998 60 V CB 4.312 36.339 31.823 0.340 0.000 1.042 60 V HN -0.107 8.398 8.190 0.524 0.000 0.433 61 W N 3.042 124.413 121.300 0.118 0.000 2.647 61 W HA 0.369 5.137 4.660 0.180 0.000 0.353 61 W C -2.982 173.492 176.519 -0.074 0.000 1.080 61 W CA -2.178 55.214 57.345 0.078 0.000 1.208 61 W CB 3.000 32.495 29.460 0.057 0.000 1.396 61 W HN 0.486 8.957 8.180 0.484 0.000 0.573 62 L N -3.335 117.559 121.223 -0.548 0.000 2.526 62 L HA 0.866 4.820 4.340 -0.936 -0.176 0.263 62 L C -2.789 173.533 176.870 -0.913 0.000 0.943 62 L CA -0.604 53.770 54.840 -0.777 0.000 0.859 62 L CB 3.754 45.512 42.059 -0.501 0.000 1.313 62 L HN -0.124 7.795 8.230 -0.519 0.000 0.406 63 A N 0.450 122.721 122.820 -0.915 0.000 2.374 63 A HA 0.967 5.075 4.320 -0.568 -0.129 0.317 63 A C -1.753 175.674 177.584 -0.263 0.000 1.094 63 A CA -1.461 50.197 52.037 -0.630 0.000 0.765 63 A CB 3.836 22.393 19.000 -0.738 0.000 1.268 63 A HN 0.814 8.499 8.150 -0.774 0.000 0.438 64 T N 0.852 115.308 114.554 -0.164 0.000 2.611 64 T HA 0.428 4.765 4.350 -0.022 0.000 0.269 64 T C 0.424 175.110 174.700 -0.024 0.000 1.032 64 T CA -1.929 60.137 62.100 -0.058 0.000 1.178 64 T CB 2.095 70.938 68.868 -0.041 0.000 1.651 64 T HN 0.389 8.400 8.240 -0.189 0.115 0.456 65 K N 0.391 120.795 120.400 0.006 0.000 2.002 65 K HA -0.203 4.134 4.320 0.028 0.000 0.209 65 K C 1.606 178.207 176.600 0.001 0.000 1.048 65 K CA 2.509 58.805 56.287 0.015 0.000 0.930 65 K CB -0.193 32.319 32.500 0.021 0.000 0.714 65 K HN 0.247 8.507 8.250 0.017 0.000 0.438 66 Q N -2.188 117.607 119.800 -0.008 0.000 2.444 66 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 66 Q C 0.631 176.623 176.000 -0.013 0.000 0.948 66 Q CA 0.283 56.082 55.803 -0.007 0.000 0.946 66 Q CB 0.039 28.774 28.738 -0.005 0.000 1.027 66 Q HN -0.012 8.252 8.270 -0.011 0.000 0.513 67 G N -1.743 107.036 108.800 -0.035 0.000 3.178 67 G HA2 -0.233 3.692 3.960 -0.058 0.000 0.200 67 G HA3 -0.233 3.703 3.960 -0.040 0.000 0.200 67 G C -1.323 173.494 174.900 -0.138 0.000 1.831 67 G CA -0.597 44.466 45.100 -0.062 0.000 1.470 67 G HN -0.608 7.456 8.290 -0.037 0.204 0.591 68 G N 0.384 109.121 108.800 -0.105 0.000 2.483 68 G HA2 -0.233 3.681 3.960 -0.077 0.000 0.521 68 G HA3 -0.233 3.699 3.960 -0.282 -0.141 0.521 68 G C -2.030 172.810 174.900 -0.101 0.000 1.278 68 G CA -0.368 44.643 45.100 -0.148 0.000 0.965 68 G HN -0.668 7.599 8.290 -0.038 0.000 0.504 69 Y N -1.081 119.047 120.300 -0.287 0.000 2.713 69 Y HA 0.321 4.723 4.550 -0.247 0.000 0.335 69 Y C -1.479 174.290 175.900 -0.218 0.000 1.222 69 Y CA -1.108 56.831 58.100 -0.268 0.000 1.061 69 Y CB 4.482 42.787 38.460 -0.258 0.000 1.314 69 Y HN -0.044 8.120 8.280 -0.193 0.000 0.453 70 H N -0.202 118.954 119.070 0.143 0.000 2.607 70 H HA -0.036 4.612 4.556 0.153 0.000 0.367 70 H C -2.308 173.215 175.328 0.324 0.000 1.181 70 H CA -0.030 56.150 56.048 0.220 0.000 1.402 70 H CB 0.742 30.638 29.762 0.223 0.000 1.474 70 H HN 0.134 8.006 8.280 -0.679 0.000 0.596 71 F N 1.606 121.723 119.950 0.280 0.000 2.375 71 F HA 0.619 5.370 4.527 0.111 -0.157 0.361 71 F C -1.924 174.129 175.800 0.421 0.000 1.117 71 F CA -1.541 56.561 58.000 0.170 0.000 1.037 71 F CB 2.052 40.996 39.000 -0.093 0.000 1.192 71 F HN 0.440 9.011 8.300 0.628 0.106 0.452 72 D N 6.864 127.394 120.400 0.217 0.000 2.547 72 D HA 0.368 5.194 4.640 0.309 0.000 0.231 72 D C -2.463 173.762 176.300 -0.125 0.000 1.099 72 D CA -0.641 53.466 54.000 0.178 0.000 0.901 72 D CB 4.783 45.691 40.800 0.179 0.000 1.478 72 D HN 0.297 8.708 8.370 0.068 0.000 0.471 73 L N 0.665 121.615 121.223 -0.455 0.000 2.289 73 L HA 0.055 3.865 4.340 -0.883 0.000 0.285 73 L C -0.816 175.830 176.870 -0.374 0.000 1.049 73 L CA -0.428 53.950 54.840 -0.770 0.000 0.804 73 L CB 0.993 42.295 42.059 -1.263 0.000 1.195 73 L HN 0.412 8.431 8.230 -0.351 0.000 0.428 74 K N 6.346 126.571 120.400 -0.292 0.000 2.216 74 K HA 0.175 4.417 4.320 -0.131 0.000 0.207 74 K C -0.364 176.147 176.600 -0.148 0.000 1.041 74 K CA 0.845 57.035 56.287 -0.161 0.000 0.966 74 K CB 1.928 34.371 32.500 -0.095 0.000 0.955 74 K HN 0.264 8.322 8.250 -0.321 0.000 0.468 75 G N -0.482 108.229 108.800 -0.148 0.000 3.394 75 G HA2 0.024 3.913 3.960 -0.119 0.000 0.153 75 G HA3 0.024 3.950 3.960 -0.056 0.000 0.153 75 G C -1.222 173.627 174.900 -0.085 0.000 1.355 75 G CA 0.114 45.152 45.100 -0.103 0.000 1.281 75 G HN -0.596 7.599 8.290 -0.158 0.000 0.738 76 D N 1.173 121.572 120.400 -0.001 0.000 2.325 76 D HA 0.061 4.742 4.640 0.069 0.000 0.234 76 D C -1.002 175.396 176.300 0.164 0.000 1.122 76 D CA 0.667 54.712 54.000 0.074 0.000 0.850 76 D CB 0.669 41.525 40.800 0.093 0.000 0.921 76 D HN -0.095 8.281 8.370 0.010 0.000 0.513 77 E N -1.949 118.313 120.200 0.104 0.000 2.451 77 E HA 0.112 4.704 4.350 0.402 0.000 0.295 77 E C -2.498 174.137 176.600 0.058 0.000 0.966 77 E CA -0.890 55.639 56.400 0.215 0.000 0.808 77 E CB 2.726 32.547 29.700 0.203 0.000 1.242 77 E HN -0.633 7.615 8.360 -0.036 0.091 0.412 78 W N 2.518 123.714 121.300 -0.173 0.000 2.316 78 W HA 0.219 4.710 4.660 -0.435 -0.092 0.321 78 W C 0.121 176.433 176.519 -0.345 0.000 1.203 78 W CA -0.453 56.575 57.345 -0.528 0.000 1.214 78 W CB 0.987 29.566 29.460 -1.469 0.000 1.169 78 W HN 0.376 8.851 8.180 0.492 0.000 0.561 79 I N -4.913 115.607 120.570 -0.082 0.000 2.924 79 I HA 0.446 4.744 4.170 0.021 -0.115 0.316 79 I C -1.010 175.099 176.117 -0.014 0.000 1.014 79 I CA -2.556 58.729 61.300 -0.025 0.000 1.106 79 I CB 2.921 40.905 38.000 -0.027 0.000 1.311 79 I HN 1.140 9.168 8.210 -0.125 0.106 0.502 80 C N 1.683 120.998 119.300 0.025 0.000 2.452 80 C HA 0.151 4.801 4.460 0.112 -0.124 0.379 80 C C 1.175 176.136 174.990 -0.049 0.000 1.275 80 C CA 0.299 59.338 59.018 0.035 0.000 2.056 80 C CB 2.118 29.869 27.740 0.019 0.000 2.506 80 C HN 0.363 8.609 8.230 0.014 -0.007 0.560 81 D N 6.557 126.932 120.400 -0.042 0.000 2.149 81 D HA -0.342 4.285 4.640 -0.021 0.000 0.198 81 D C 0.410 176.504 176.300 -0.345 0.000 0.990 81 D CA 2.820 56.764 54.000 -0.094 0.000 0.839 81 D CB 0.275 41.123 40.800 0.080 0.000 0.948 81 D HN 0.497 8.905 8.370 0.062 0.000 0.460 82 R N -2.294 117.701 120.500 -0.842 0.000 2.335 82 R HA -0.374 2.828 4.340 -1.897 0.000 0.202 82 R C 1.271 177.272 176.300 -0.499 0.000 1.086 82 R CA 2.718 58.179 56.100 -1.065 0.000 0.622 82 R CB -0.355 29.480 30.300 -0.776 0.000 0.875 82 R HN 0.083 7.804 8.270 -0.916 0.000 0.316 83 S N -2.579 112.948 115.700 -0.287 0.000 2.526 83 S HA 0.110 4.488 4.470 -0.154 0.000 0.220 83 S C -0.600 173.929 174.600 -0.119 0.000 1.017 83 S CA 0.381 58.482 58.200 -0.165 0.000 0.930 83 S CB 2.519 65.652 63.200 -0.113 0.000 0.856 83 S HN -0.022 8.498 8.310 -0.258 -0.366 0.497 84 G N 1.142 109.869 108.800 -0.123 0.000 2.602 84 G HA2 -0.226 3.811 3.960 -0.068 0.000 0.291 84 G HA3 -0.226 3.701 3.960 -0.056 0.000 0.291 84 G C -1.338 173.532 174.900 -0.050 0.000 0.988 84 G CA 0.052 45.108 45.100 -0.072 0.000 1.295 84 G HN -0.684 7.505 8.290 -0.169 0.000 0.630 85 E N 2.344 122.517 120.200 -0.045 0.000 3.319 85 E HA 0.433 4.776 4.350 -0.011 0.000 0.355 85 E C -0.488 176.127 176.600 0.025 0.000 0.486 85 E CA -1.910 54.482 56.400 -0.013 0.000 2.305 85 E CB 1.687 31.377 29.700 -0.017 0.000 2.119 85 E HN 0.673 8.932 8.360 -0.058 0.066 0.464 86 T N 0.377 114.968 114.554 0.061 0.000 3.105 86 T HA 0.243 4.792 4.350 0.104 -0.137 0.321 86 T C -0.409 174.398 174.700 0.179 0.000 1.135 86 T CA -1.198 60.969 62.100 0.112 0.000 1.053 86 T CB 2.201 71.139 68.868 0.117 0.000 1.133 86 T HN -0.346 7.929 8.240 0.058 0.000 0.463 87 F N 6.588 126.527 119.950 -0.017 0.000 2.123 87 F HA -0.408 4.173 4.527 0.089 0.000 0.302 87 F C -0.051 175.695 175.800 -0.089 0.000 1.251 87 F CA 3.118 61.065 58.000 -0.089 0.000 1.236 87 F CB 0.233 38.990 39.000 -0.404 0.000 0.927 87 F HN 0.877 9.217 8.300 0.251 0.111 0.554 88 W N -3.942 117.316 121.300 -0.071 0.000 2.374 88 W HA -0.348 3.976 4.660 -0.560 0.000 0.288 88 W C 2.072 178.530 176.519 -0.101 0.000 1.218 88 W CA 2.511 59.659 57.345 -0.329 0.000 1.245 88 W CB -0.553 28.689 29.460 -0.364 0.000 1.126 88 W HN 0.017 8.010 8.180 -0.311 0.000 0.545 89 D N -1.594 118.936 120.400 0.215 0.000 2.137 89 D HA -0.240 4.482 4.640 0.137 0.000 0.202 89 D C 1.552 177.913 176.300 0.100 0.000 0.970 89 D CA 3.099 57.184 54.000 0.141 0.000 0.837 89 D CB -0.013 40.859 40.800 0.121 0.000 0.981 89 D HN -0.332 8.153 8.370 0.243 0.031 0.475 90 L N 0.452 121.728 121.223 0.089 0.000 2.131 90 L HA -0.093 4.275 4.340 0.046 0.000 0.206 90 L C 1.315 178.205 176.870 0.034 0.000 1.087 90 L CA 2.605 57.478 54.840 0.055 0.000 0.767 90 L CB -0.159 41.928 42.059 0.047 0.000 0.917 90 L HN -0.342 7.955 8.230 0.113 0.000 0.441 91 L N -0.605 120.622 121.223 0.007 0.000 2.081 91 L HA -0.427 3.866 4.340 -0.077 0.000 0.212 91 L C 1.415 178.305 176.870 0.033 0.000 1.080 91 L CA 3.661 58.446 54.840 -0.092 0.000 0.754 91 L CB -0.737 41.122 42.059 -0.334 0.000 0.893 91 L HN -0.070 8.184 8.230 0.040 0.000 0.433 92 E N -0.452 119.843 120.200 0.159 0.000 2.023 92 E HA -0.462 4.146 4.350 0.430 0.000 0.196 92 E C 2.383 179.058 176.600 0.125 0.000 1.003 92 E CA 3.542 60.092 56.400 0.251 0.000 0.809 92 E CB -0.355 29.460 29.700 0.192 0.000 0.755 92 E HN -0.271 7.981 8.360 0.123 0.182 0.449 93 Q N -1.313 118.529 119.800 0.071 0.000 2.112 93 Q HA -0.351 4.004 4.340 0.025 0.000 0.206 93 Q C 2.651 178.666 176.000 0.025 0.000 0.987 93 Q CA 2.793 58.618 55.803 0.036 0.000 0.858 93 Q CB -0.211 28.543 28.738 0.026 0.000 0.905 93 Q HN -0.346 7.966 8.270 0.070 0.000 0.420 94 A N -0.413 122.428 122.820 0.035 0.000 1.851 94 A HA -0.366 3.965 4.320 0.018 0.000 0.216 94 A C 1.678 179.291 177.584 0.047 0.000 1.195 94 A CA 3.142 55.199 52.037 0.034 0.000 0.622 94 A CB -0.738 18.277 19.000 0.025 0.000 0.831 94 A HN 0.299 8.473 8.150 0.039 0.000 0.444 95 A N -1.561 121.324 122.820 0.108 0.000 1.877 95 A HA -0.384 4.016 4.320 0.133 0.000 0.216 95 A C 2.028 179.541 177.584 -0.117 0.000 1.186 95 A CA 3.025 55.121 52.037 0.100 0.000 0.620 95 A CB -0.706 18.496 19.000 0.336 0.000 0.822 95 A HN 0.092 8.330 8.150 0.147 0.000 0.443 96 T N 1.967 116.494 114.554 -0.045 0.000 2.653 96 T HA -0.476 4.047 4.350 -0.104 -0.236 0.268 96 T C 2.353 176.985 174.700 -0.112 0.000 1.035 96 T CA 4.604 66.656 62.100 -0.079 0.000 1.154 96 T CB -0.022 68.830 68.868 -0.028 0.000 0.862 96 T HN 0.318 8.580 8.240 0.037 0.000 0.441 97 Q N -0.048 119.702 119.800 -0.084 0.000 2.172 97 Q HA -0.209 4.090 4.340 -0.069 0.000 0.200 97 Q C 2.178 178.107 176.000 -0.119 0.000 0.964 97 Q CA 2.473 58.229 55.803 -0.077 0.000 0.855 97 Q CB -0.478 28.238 28.738 -0.037 0.000 0.918 97 Q HN -0.353 7.886 8.270 -0.051 0.000 0.444 98 Q N -1.323 118.361 119.800 -0.193 0.000 2.163 98 Q HA -0.099 4.172 4.340 -0.116 0.000 0.198 98 Q C 1.380 177.077 176.000 -0.506 0.000 0.954 98 Q CA 1.987 57.634 55.803 -0.260 0.000 0.851 98 Q CB 0.517 29.195 28.738 -0.100 0.000 0.928 98 Q HN -0.557 7.602 8.270 -0.184 0.000 0.459 99 A N -3.923 118.435 122.820 -0.771 0.000 1.898 99 A HA -0.095 3.808 4.320 -0.694 0.000 0.214 99 A C -0.063 177.361 177.584 -0.266 0.000 1.183 99 A CA 1.056 52.699 52.037 -0.656 0.000 0.622 99 A CB 1.394 20.005 19.000 -0.647 0.000 0.824 99 A HN 0.138 7.732 8.150 -0.746 0.109 0.444 100 G N -3.878 104.809 108.800 -0.189 0.000 2.143 100 G HA2 -0.281 3.627 3.960 -0.087 0.000 0.175 100 G HA3 -0.281 3.631 3.960 -0.081 0.000 0.175 100 G C -1.286 173.577 174.900 -0.062 0.000 1.004 100 G CA -0.299 44.741 45.100 -0.099 0.000 0.671 100 G HN -0.182 7.869 8.290 -0.213 0.111 0.512 101 E N -1.412 118.751 120.200 -0.062 0.000 2.388 101 E HA 0.176 4.518 4.350 -0.014 0.000 0.280 101 E C -2.077 174.510 176.600 -0.021 0.000 1.019 101 E CA -1.976 54.412 56.400 -0.020 0.000 0.806 101 E CB 1.688 31.393 29.700 0.010 0.000 1.246 101 E HN -0.568 7.735 8.360 -0.096 0.000 0.443 102 T N 5.756 120.310 114.554 -0.000 0.000 2.708 102 T HA -0.154 4.176 4.350 -0.034 0.000 0.271 102 T C -0.213 174.447 174.700 -0.067 0.000 0.985 102 T CA 1.941 64.028 62.100 -0.021 0.000 1.229 102 T CB -0.576 68.287 68.868 -0.008 0.000 0.934 102 T HN 0.352 8.600 8.240 0.014 0.000 0.522 103 V N 9.769 129.598 119.914 -0.142 0.000 2.389 103 V HA -0.023 3.884 4.120 -0.356 0.000 0.264 103 V C -0.746 174.971 176.094 -0.628 0.000 1.049 103 V CA 0.030 62.126 62.300 -0.340 0.000 0.932 103 V CB 0.297 31.996 31.823 -0.208 0.000 1.011 103 V HN -0.009 8.131 8.190 -0.083 0.000 0.475 104 S N 8.157 123.190 115.700 -1.111 0.000 2.473 104 S HA 0.108 4.206 4.470 -0.620 0.000 0.312 104 S C -0.808 173.121 174.600 -1.119 0.000 1.087 104 S CA 0.173 57.713 58.200 -1.100 0.000 1.077 104 S CB -0.409 61.882 63.200 -1.515 0.000 1.065 104 S HN 0.328 7.777 8.310 -1.435 0.000 0.510 105 F N 3.740 123.427 119.950 -0.438 0.000 2.387 105 F HA -0.093 4.213 4.527 -0.367 0.000 0.294 105 F C 0.750 176.211 175.800 -0.566 0.000 1.093 105 F CA 1.901 59.674 58.000 -0.379 0.000 1.420 105 F CB 0.557 39.494 39.000 -0.104 0.000 1.086 105 F HN -0.529 7.660 8.300 -0.185 0.000 0.531 106 R N 0.000 120.296 120.500 -0.339 0.000 2.786 106 R HA 0.000 3.987 4.340 -0.588 0.000 0.208 106 R CA 0.000 55.853 56.100 -0.411 0.000 0.921 106 R CB 0.000 30.132 30.300 -0.280 0.000 0.687 106 R HN 0.000 8.134 8.270 -0.227 0.000 0.535