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 2xdi_1_B DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN EFGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKSD 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 4 Q HA 0.000 4.358 4.340 0.031 0.000 0.214 4 Q C 0.000 176.021 176.000 0.035 0.000 1.003 4 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 4 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 5 S N 1.231 116.955 115.700 0.040 0.000 2.389 5 S HA 0.375 4.868 4.470 0.039 0.000 0.201 5 S C -1.773 172.873 174.600 0.077 0.000 1.422 5 S CA -1.202 57.025 58.200 0.045 0.000 1.216 5 S CB 1.288 64.507 63.200 0.031 0.000 1.130 5 S HN -0.226 8.108 8.310 0.041 0.000 0.465 6 P HA 0.117 4.601 4.420 0.108 0.000 0.228 6 P C -0.894 176.534 177.300 0.213 0.000 1.748 6 P CA -0.897 62.272 63.100 0.114 0.000 0.909 6 P CB -1.752 29.994 31.700 0.077 0.000 1.882 7 Y N -1.107 119.197 120.300 0.005 0.000 2.720 7 Y HA -0.624 3.928 4.550 0.004 0.000 0.481 7 Y C -0.810 175.092 175.900 0.004 0.000 1.080 7 Y CA 2.615 60.717 58.100 0.004 0.000 2.975 7 Y CB -1.134 37.328 38.460 0.004 0.000 1.020 7 Y HN 0.266 8.580 8.280 0.209 0.091 0.585 8 S N 0.246 116.051 115.700 0.174 0.000 2.548 8 S HA 0.043 4.529 4.470 0.026 0.000 0.277 8 S C -1.141 173.483 174.600 0.040 0.000 1.315 8 S CA 0.587 58.831 58.200 0.073 0.000 1.050 8 S CB 0.733 63.992 63.200 0.097 0.000 0.918 8 S HN 0.096 8.525 8.310 0.261 0.038 0.497 9 A N 4.848 127.675 122.820 0.011 0.000 2.671 9 A HA 0.168 4.502 4.320 0.023 0.000 0.265 9 A C 0.121 177.708 177.584 0.006 0.000 1.148 9 A CA 0.476 52.519 52.037 0.010 0.000 0.977 9 A CB 0.457 19.454 19.000 -0.005 0.000 1.242 9 A HN 0.395 8.543 8.150 -0.003 0.000 0.591 10 A N -0.245 122.577 122.820 0.004 0.000 2.988 10 A HA 0.301 4.618 4.320 -0.005 0.000 0.288 10 A C -0.809 176.780 177.584 0.009 0.000 1.385 10 A CA 0.505 52.542 52.037 0.000 0.000 1.001 10 A CB -1.133 17.864 19.000 -0.005 0.000 1.071 10 A HN 0.337 8.491 8.150 0.007 0.000 0.608 11 M N 0.166 119.776 119.600 0.017 0.000 2.980 11 M HA 0.134 4.626 4.480 0.019 0.000 0.163 11 M C -1.257 175.062 176.300 0.031 0.000 2.004 11 M CA 0.281 55.595 55.300 0.023 0.000 1.585 11 M CB 1.322 33.939 32.600 0.028 0.000 1.125 11 M HN -0.610 7.603 8.290 0.020 0.089 0.648 12 A N -0.467 122.377 122.820 0.041 0.000 2.001 12 A HA 0.262 4.619 4.320 0.062 0.000 0.259 12 A C -0.735 176.888 177.584 0.064 0.000 1.410 12 A CA 0.077 52.148 52.037 0.057 0.000 1.208 12 A CB -0.262 18.772 19.000 0.056 0.000 1.163 12 A HN -0.233 7.941 8.150 0.039 0.000 0.651 13 E N 0.357 120.598 120.200 0.068 0.000 2.086 13 E HA -0.405 3.973 4.350 0.047 0.000 0.205 13 E C 0.716 177.353 176.600 0.062 0.000 1.027 13 E CA 2.538 58.975 56.400 0.062 0.000 0.830 13 E CB 0.162 29.904 29.700 0.070 0.000 0.751 13 E HN 0.274 8.674 8.360 0.067 0.000 0.456 14 Q N -4.369 115.493 119.800 0.103 0.000 2.211 14 Q HA 0.080 4.439 4.340 0.032 0.000 0.242 14 Q C -0.037 176.041 176.000 0.130 0.000 0.825 14 Q CA 0.076 55.926 55.803 0.078 0.000 0.951 14 Q CB 0.985 29.726 28.738 0.005 0.000 1.130 14 Q HN -0.026 8.335 8.270 0.153 0.000 0.496 15 R N -4.197 116.399 120.500 0.161 0.000 3.785 15 R HA -0.375 4.035 4.340 0.117 0.000 0.476 15 R C -0.881 175.541 176.300 0.204 0.000 0.905 15 R CA 2.009 58.194 56.100 0.143 0.000 1.412 15 R CB -1.381 28.977 30.300 0.096 0.000 2.077 15 R HN 0.010 8.301 8.270 0.158 0.074 0.504 16 H N -4.661 114.453 119.070 0.074 0.000 2.548 16 H HA -0.024 4.601 4.556 0.116 0.000 0.265 16 H C 0.855 176.280 175.328 0.162 0.000 0.969 16 H CA 0.769 56.882 56.048 0.108 0.000 1.155 16 H CB -0.140 29.661 29.762 0.064 0.000 1.394 16 H HN -0.006 8.449 8.280 0.460 0.102 0.570 17 Q N 0.021 119.719 119.800 -0.169 0.000 2.354 17 Q HA -0.158 3.913 4.340 -0.448 0.000 0.203 17 Q C 1.324 177.298 176.000 -0.043 0.000 0.933 17 Q CA 2.468 58.130 55.803 -0.235 0.000 0.901 17 Q CB -0.267 28.420 28.738 -0.084 0.000 1.007 17 Q HN 0.335 8.612 8.270 0.111 0.060 0.495 18 E N -1.177 119.057 120.200 0.056 0.000 2.418 18 E HA -0.230 4.137 4.350 0.029 0.000 0.197 18 E C 1.392 178.108 176.600 0.193 0.000 1.026 18 E CA 2.010 58.464 56.400 0.090 0.000 0.862 18 E CB -1.241 28.523 29.700 0.107 0.000 0.799 18 E HN -0.172 8.212 8.360 0.084 0.026 0.518 19 W N 0.099 121.402 121.300 0.005 0.000 2.443 19 W HA -0.233 4.490 4.660 0.105 0.000 0.296 19 W C 0.578 177.110 176.519 0.021 0.000 1.202 19 W CA 2.133 59.500 57.345 0.037 0.000 1.312 19 W CB 0.600 30.059 29.460 -0.002 0.000 1.120 19 W HN -0.830 7.357 8.180 0.280 0.161 0.536 20 L N -1.586 119.546 121.223 -0.152 0.000 2.109 20 L HA -0.441 3.640 4.340 -0.432 0.000 0.207 20 L C 2.301 179.056 176.870 -0.192 0.000 1.086 20 L CA 3.278 57.959 54.840 -0.265 0.000 0.760 20 L CB -0.492 41.477 42.059 -0.151 0.000 0.910 20 L HN -0.683 7.550 8.230 0.005 0.000 0.437 21 R N -0.972 119.464 120.500 -0.106 0.000 2.127 21 R HA -0.341 3.946 4.340 -0.088 0.000 0.238 21 R C 2.689 178.953 176.300 -0.060 0.000 1.134 21 R CA 3.423 59.473 56.100 -0.083 0.000 0.975 21 R CB -0.485 29.774 30.300 -0.069 0.000 0.865 21 R HN -0.237 7.989 8.270 -0.073 0.000 0.447 22 F N 0.747 120.558 119.950 -0.232 0.000 2.270 22 F HA -0.049 4.372 4.527 -0.178 0.000 0.295 22 F C 1.696 177.263 175.800 -0.388 0.000 1.087 22 F CA 1.615 59.459 58.000 -0.260 0.000 1.365 22 F CB -0.008 38.853 39.000 -0.232 0.000 1.056 22 F HN -0.584 7.621 8.300 0.029 0.112 0.506 23 V N 0.311 120.019 119.914 -0.343 0.000 2.427 23 V HA -0.507 3.297 4.120 -0.527 0.000 0.248 23 V C 2.076 178.014 176.094 -0.259 0.000 1.051 23 V CA 4.342 66.361 62.300 -0.468 0.000 1.048 23 V CB -0.744 30.678 31.823 -0.668 0.000 0.666 23 V HN 0.086 7.933 8.190 -0.436 0.082 0.456 24 D N -0.159 120.131 120.400 -0.184 0.000 2.137 24 D HA -0.187 4.380 4.640 -0.122 0.000 0.202 24 D C 2.259 178.511 176.300 -0.080 0.000 0.970 24 D CA 3.416 57.344 54.000 -0.120 0.000 0.837 24 D CB 0.418 41.157 40.800 -0.101 0.000 0.981 24 D HN 0.601 8.721 8.370 -0.191 0.136 0.475 25 L N -0.163 121.029 121.223 -0.052 0.000 2.027 25 L HA -0.225 4.100 4.340 -0.025 0.000 0.206 25 L C 2.003 178.870 176.870 -0.004 0.000 1.074 25 L CA 3.260 58.089 54.840 -0.019 0.000 0.745 25 L CB -0.127 41.916 42.059 -0.025 0.000 0.898 25 L HN -0.273 7.820 8.230 -0.050 0.106 0.433 26 L N -0.884 120.331 121.223 -0.014 0.000 2.017 26 L HA -0.404 3.893 4.340 -0.072 0.000 0.208 26 L C 1.168 177.885 176.870 -0.256 0.000 1.073 26 L CA 3.577 58.322 54.840 -0.158 0.000 0.745 26 L CB -0.591 41.288 42.059 -0.300 0.000 0.894 26 L HN 0.409 8.548 8.230 0.038 0.113 0.432 27 K N -1.072 119.191 120.400 -0.227 0.000 2.063 27 K HA -0.468 3.739 4.320 -0.189 0.000 0.208 27 K C 2.318 178.890 176.600 -0.045 0.000 1.048 27 K CA 3.608 59.801 56.287 -0.156 0.000 0.928 27 K CB -0.461 31.954 32.500 -0.142 0.000 0.713 27 K HN 0.376 8.370 8.250 -0.217 0.127 0.442 28 N N -1.378 117.301 118.700 -0.034 0.000 2.396 28 N HA -0.192 4.554 4.740 0.011 0.000 0.180 28 N C 1.847 177.390 175.510 0.055 0.000 1.028 28 N CA 2.488 55.543 53.050 0.008 0.000 0.893 28 N CB -0.435 38.049 38.487 -0.004 0.000 0.967 28 N HN 0.204 8.354 8.380 -0.058 0.195 0.440 29 A N 0.684 123.546 122.820 0.071 0.000 1.975 29 A HA -0.093 4.330 4.320 0.173 0.000 0.215 29 A C 1.632 179.345 177.584 0.215 0.000 1.170 29 A CA 2.559 54.699 52.037 0.171 0.000 0.656 29 A CB -0.503 18.616 19.000 0.199 0.000 0.821 29 A HN 0.213 8.119 8.150 0.019 0.256 0.449 30 Y N -2.932 117.266 120.300 -0.169 0.000 2.457 30 Y HA -0.327 3.914 4.550 -0.514 0.000 0.292 30 Y C 1.695 177.542 175.900 -0.088 0.000 1.125 30 Y CA 1.713 59.659 58.100 -0.257 0.000 1.254 30 Y CB 0.349 38.679 38.460 -0.217 0.000 1.012 30 Y HN 0.172 8.363 8.280 0.168 0.190 0.555 31 Q N -2.394 117.475 119.800 0.115 0.000 2.297 31 Q HA -0.118 4.255 4.340 0.055 0.000 0.203 31 Q C 1.046 177.085 176.000 0.065 0.000 0.931 31 Q CA 1.884 57.727 55.803 0.068 0.000 0.885 31 Q CB 0.962 29.730 28.738 0.050 0.000 0.991 31 Q HN -0.531 7.675 8.270 0.121 0.137 0.498 32 N N -2.154 116.596 118.700 0.084 0.000 2.422 32 N HA -0.052 4.722 4.740 0.056 0.000 0.181 32 N C -0.473 175.101 175.510 0.106 0.000 1.080 32 N CA 0.607 53.704 53.050 0.078 0.000 0.893 32 N CB 0.800 39.331 38.487 0.074 0.000 0.973 32 N HN -0.563 7.876 8.380 0.098 0.000 0.456 33 D N -3.956 116.550 120.400 0.176 0.000 3.046 33 D HA -0.400 4.479 4.640 0.398 0.000 0.210 33 D C -0.175 176.236 176.300 0.186 0.000 1.124 33 D CA 1.760 55.903 54.000 0.238 0.000 0.986 33 D CB -1.108 39.752 40.800 0.100 0.000 1.118 33 D HN -0.171 8.263 8.370 0.179 0.043 0.416 34 L N -6.841 114.487 121.223 0.175 0.000 2.612 34 L HA 0.159 4.516 4.340 0.029 0.000 0.230 34 L C -0.145 176.783 176.870 0.096 0.000 1.140 34 L CA 0.912 55.804 54.840 0.085 0.000 0.896 34 L CB -1.208 40.895 42.059 0.074 0.000 1.065 34 L HN -0.388 7.874 8.230 0.187 0.080 0.447 35 H N -2.617 116.498 119.070 0.074 0.000 2.543 35 H HA 0.034 4.646 4.556 0.093 0.000 0.269 35 H C 0.395 175.769 175.328 0.076 0.000 1.005 35 H CA -0.338 55.773 56.048 0.103 0.000 1.146 35 H CB -0.138 29.744 29.762 0.201 0.000 1.353 35 H HN -0.586 7.895 8.280 0.491 0.094 0.595 36 L N 1.888 122.837 121.223 -0.457 0.000 2.034 36 L HA -0.306 3.715 4.340 -0.532 0.000 0.217 36 L C -0.506 176.270 176.870 -0.156 0.000 1.077 36 L CA 4.943 59.563 54.840 -0.366 0.000 0.769 36 L CB -2.834 39.105 42.059 -0.201 0.000 0.890 36 L HN -0.331 7.606 8.230 -0.318 0.103 0.435 37 P HA -0.173 4.238 4.420 -0.016 0.000 0.214 37 P C 1.608 178.927 177.300 0.032 0.000 1.162 37 P CA 2.672 65.765 63.100 -0.010 0.000 0.874 37 P CB -0.691 31.012 31.700 0.004 0.000 0.784 38 L N -2.459 118.811 121.223 0.078 0.000 2.261 38 L HA -0.171 4.243 4.340 0.123 0.000 0.216 38 L C 2.478 179.452 176.870 0.173 0.000 1.114 38 L CA 2.085 57.012 54.840 0.145 0.000 0.777 38 L CB -1.109 41.076 42.059 0.211 0.000 0.910 38 L HN -0.296 7.979 8.230 0.076 0.000 0.440 39 L N -0.702 120.610 121.223 0.148 0.000 2.156 39 L HA -0.296 4.216 4.340 0.288 0.000 0.208 39 L C 1.542 178.464 176.870 0.088 0.000 1.095 39 L CA 3.381 58.322 54.840 0.168 0.000 0.770 39 L CB -0.314 41.750 42.059 0.009 0.000 0.914 39 L HN 0.931 8.945 8.230 0.054 0.248 0.439 40 N N -1.075 117.651 118.700 0.044 0.000 2.135 40 N HA -0.241 4.518 4.740 0.032 0.000 0.186 40 N C 1.862 177.403 175.510 0.051 0.000 1.027 40 N CA 2.709 55.780 53.050 0.035 0.000 0.849 40 N CB -0.031 38.465 38.487 0.014 0.000 1.002 40 N HN -0.546 7.732 8.380 0.024 0.116 0.425 41 L N -3.150 118.109 121.223 0.061 0.000 2.083 41 L HA -0.255 4.117 4.340 0.055 0.000 0.209 41 L C 1.599 178.518 176.870 0.081 0.000 1.083 41 L CA 2.259 57.140 54.840 0.068 0.000 0.752 41 L CB -0.221 41.883 42.059 0.076 0.000 0.899 41 L HN -0.376 7.890 8.230 0.061 0.000 0.433 42 M N -2.149 117.513 119.600 0.102 0.000 2.288 42 M HA -0.143 4.393 4.480 0.094 0.000 0.266 42 M C 0.091 176.444 176.300 0.088 0.000 1.072 42 M CA 1.621 56.983 55.300 0.104 0.000 1.132 42 M CB 1.368 34.053 32.600 0.141 0.000 1.386 42 M HN -0.285 7.950 8.290 0.114 0.123 0.432 43 L N 1.450 122.724 121.223 0.084 0.000 2.698 43 L HA -0.233 4.151 4.340 0.073 0.000 0.272 43 L C -1.156 175.745 176.870 0.052 0.000 1.154 43 L CA 1.388 56.267 54.840 0.066 0.000 0.964 43 L CB -0.839 41.252 42.059 0.053 0.000 1.272 43 L HN -0.011 8.051 8.230 0.088 0.221 0.483 44 T N 3.681 118.265 114.554 0.049 0.000 2.916 44 T HA 0.499 4.871 4.350 0.037 0.000 0.292 44 T C -0.839 173.882 174.700 0.035 0.000 1.064 44 T CA -3.286 58.838 62.100 0.040 0.000 1.011 44 T CB 0.472 69.365 68.868 0.042 0.000 1.152 44 T HN -0.616 7.657 8.240 0.054 0.000 0.510 45 P HA 0.034 4.469 4.420 0.024 0.000 0.212 45 P C 1.165 178.480 177.300 0.026 0.000 1.179 45 P CA 2.505 65.620 63.100 0.026 0.000 0.898 45 P CB 0.390 32.103 31.700 0.022 0.000 0.775 46 D N -2.439 117.977 120.400 0.027 0.000 2.182 46 D HA -0.291 4.365 4.640 0.026 0.000 0.201 46 D C 2.235 178.553 176.300 0.029 0.000 0.986 46 D CA 3.412 57.428 54.000 0.027 0.000 0.847 46 D CB -0.637 40.180 40.800 0.028 0.000 0.942 46 D HN 0.256 8.642 8.370 0.027 0.000 0.467 47 E N -0.702 119.518 120.200 0.032 0.000 2.028 47 E HA -0.242 4.129 4.350 0.034 0.000 0.191 47 E C 2.330 178.952 176.600 0.036 0.000 0.988 47 E CA 3.711 60.133 56.400 0.036 0.000 0.799 47 E CB -0.138 29.587 29.700 0.041 0.000 0.755 47 E HN 0.167 8.524 8.360 0.033 0.023 0.447 48 R N -1.018 119.504 120.500 0.036 0.000 2.152 48 R HA -0.311 4.051 4.340 0.037 0.000 0.232 48 R C 2.479 178.795 176.300 0.026 0.000 1.117 48 R CA 3.265 59.385 56.100 0.033 0.000 0.981 48 R CB 0.019 30.337 30.300 0.030 0.000 0.870 48 R HN -0.222 7.960 8.270 0.036 0.109 0.451 49 E N -0.216 119.999 120.200 0.025 0.000 2.033 49 E HA -0.229 4.133 4.350 0.019 0.000 0.189 49 E C 1.933 178.546 176.600 0.022 0.000 0.979 49 E CA 2.959 59.372 56.400 0.022 0.000 0.802 49 E CB 0.177 29.890 29.700 0.022 0.000 0.763 49 E HN 0.130 8.291 8.360 0.027 0.216 0.449 50 A N 0.308 123.143 122.820 0.025 0.000 1.933 50 A HA -0.226 4.108 4.320 0.023 0.000 0.218 50 A C 2.445 180.044 177.584 0.025 0.000 1.175 50 A CA 3.095 55.147 52.037 0.025 0.000 0.628 50 A CB -0.659 18.357 19.000 0.027 0.000 0.814 50 A HN 0.511 8.552 8.150 0.027 0.125 0.444 51 L N -1.997 119.243 121.223 0.029 0.000 1.948 51 L HA -0.290 4.071 4.340 0.035 0.000 0.212 51 L C 2.439 179.322 176.870 0.022 0.000 1.074 51 L CA 3.302 58.161 54.840 0.032 0.000 0.753 51 L CB -1.210 40.873 42.059 0.039 0.000 0.888 51 L HN 0.590 8.715 8.230 0.030 0.123 0.432 52 G N -3.575 105.236 108.800 0.018 0.000 2.485 52 G HA2 -0.403 3.562 3.960 0.009 0.000 0.221 52 G HA3 -0.403 3.560 3.960 0.005 0.000 0.221 52 G C 1.293 176.197 174.900 0.007 0.000 1.115 52 G CA 2.441 47.547 45.100 0.009 0.000 0.751 52 G HN -0.130 8.173 8.290 0.022 0.000 0.567 53 T N 4.207 118.768 114.554 0.012 0.000 2.708 53 T HA -0.346 4.009 4.350 0.008 0.000 0.266 53 T C 1.559 176.263 174.700 0.007 0.000 1.037 53 T CA 4.998 67.104 62.100 0.010 0.000 1.146 53 T CB -0.180 68.697 68.868 0.015 0.000 0.865 53 T HN -0.105 7.922 8.240 0.016 0.222 0.435 54 R N 1.560 122.066 120.500 0.011 0.000 2.096 54 R HA -0.264 4.080 4.340 0.008 0.000 0.235 54 R C 2.231 178.530 176.300 -0.001 0.000 1.127 54 R CA 3.617 59.722 56.100 0.009 0.000 0.968 54 R CB -0.312 29.999 30.300 0.020 0.000 0.861 54 R HN -0.237 7.957 8.270 0.015 0.084 0.440 55 V N -1.389 118.522 119.914 -0.005 0.000 2.332 55 V HA -0.463 3.637 4.120 -0.033 0.000 0.248 55 V C 1.719 177.800 176.094 -0.022 0.000 1.055 55 V CA 3.895 66.181 62.300 -0.022 0.000 1.038 55 V CB -0.832 30.978 31.823 -0.022 0.000 0.651 55 V HN -0.305 7.878 8.190 0.002 0.008 0.450 56 R N -0.175 120.317 120.500 -0.013 0.000 2.062 56 R HA -0.199 4.130 4.340 -0.017 0.000 0.226 56 R C 2.307 178.600 176.300 -0.011 0.000 1.125 56 R CA 3.385 59.477 56.100 -0.012 0.000 0.966 56 R CB 0.113 30.409 30.300 -0.006 0.000 0.861 56 R HN -0.695 7.479 8.270 -0.008 0.091 0.433 57 I N 0.238 120.804 120.570 -0.006 0.000 2.087 57 I HA -0.484 3.683 4.170 -0.005 0.000 0.240 57 I C 2.062 178.174 176.117 -0.008 0.000 1.054 57 I CA 4.306 65.603 61.300 -0.005 0.000 1.311 57 I CB -0.099 37.899 38.000 -0.002 0.000 1.024 57 I HN 0.523 8.624 8.210 -0.004 0.108 0.402 58 V N -2.993 116.915 119.914 -0.010 0.000 2.332 58 V HA -0.516 3.599 4.120 -0.007 0.000 0.248 58 V C 1.686 177.768 176.094 -0.020 0.000 1.055 58 V CA 3.881 66.173 62.300 -0.013 0.000 1.038 58 V CB -1.397 30.417 31.823 -0.016 0.000 0.651 58 V HN -0.130 8.055 8.190 -0.008 0.000 0.450 59 E N 0.934 121.119 120.200 -0.025 0.000 2.023 59 E HA -0.418 3.912 4.350 -0.033 0.000 0.196 59 E C 2.222 178.810 176.600 -0.019 0.000 1.003 59 E CA 3.292 59.676 56.400 -0.027 0.000 0.809 59 E CB -0.264 29.419 29.700 -0.029 0.000 0.755 59 E HN -0.624 7.655 8.360 -0.025 0.066 0.449 60 E N -0.152 120.039 120.200 -0.014 0.000 2.118 60 E HA -0.351 3.993 4.350 -0.010 0.000 0.195 60 E C 2.415 179.010 176.600 -0.009 0.000 0.992 60 E CA 2.916 59.310 56.400 -0.010 0.000 0.804 60 E CB -0.062 29.634 29.700 -0.007 0.000 0.741 60 E HN 0.309 8.543 8.360 -0.014 0.118 0.458 61 L N 0.029 121.246 121.223 -0.009 0.000 1.978 61 L HA -0.418 3.918 4.340 -0.007 0.000 0.218 61 L C 1.950 178.815 176.870 -0.008 0.000 1.075 61 L CA 3.468 58.303 54.840 -0.008 0.000 0.767 61 L CB 0.081 42.136 42.059 -0.007 0.000 0.890 61 L HN 0.266 8.290 8.230 -0.010 0.200 0.434 62 L N -3.442 117.775 121.223 -0.010 0.000 2.201 62 L HA -0.330 4.006 4.340 -0.007 0.000 0.212 62 L C 1.767 178.631 176.870 -0.010 0.000 1.105 62 L CA 2.348 57.182 54.840 -0.010 0.000 0.775 62 L CB -0.009 42.042 42.059 -0.014 0.000 0.913 62 L HN -0.645 7.577 8.230 -0.012 0.000 0.440 63 R N -2.157 118.336 120.500 -0.010 0.000 2.115 63 R HA -0.097 4.238 4.340 -0.010 0.000 0.226 63 R C 0.749 177.045 176.300 -0.007 0.000 1.100 63 R CA 1.333 57.428 56.100 -0.009 0.000 0.980 63 R CB 1.056 31.350 30.300 -0.010 0.000 0.875 63 R HN -0.182 7.928 8.270 -0.012 0.153 0.445 64 G N -3.309 105.488 108.800 -0.006 0.000 2.155 64 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.130 64 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.130 64 G C -1.673 173.224 174.900 -0.003 0.000 1.027 64 G CA -0.421 44.677 45.100 -0.004 0.000 0.705 64 G HN 0.294 8.374 8.290 -0.007 0.207 0.496 65 E N -0.890 119.308 120.200 -0.004 0.000 3.786 65 E HA 0.285 4.634 4.350 -0.002 0.000 0.215 65 E C -0.382 176.215 176.600 -0.004 0.000 1.188 65 E CA -2.178 54.221 56.400 -0.003 0.000 1.248 65 E CB 0.055 29.753 29.700 -0.002 0.000 1.260 65 E HN 0.211 8.441 8.360 -0.005 0.126 0.426 66 M N -1.229 118.368 119.600 -0.005 0.000 2.144 66 M HA -0.365 4.111 4.480 -0.007 0.000 0.260 66 M C 0.710 177.006 176.300 -0.006 0.000 1.067 66 M CA 3.401 58.697 55.300 -0.007 0.000 1.095 66 M CB 0.568 33.163 32.600 -0.008 0.000 1.365 66 M HN -0.178 8.110 8.290 -0.004 0.000 0.406 67 S N -7.538 108.160 115.700 -0.003 0.000 1.491 67 S HA -0.116 4.356 4.470 0.003 0.000 0.162 67 S C -0.350 174.254 174.600 0.006 0.000 0.631 67 S CA 0.166 58.366 58.200 0.000 0.000 1.580 67 S CB -0.065 63.131 63.200 -0.007 0.000 0.891 67 S HN -0.625 7.671 8.310 -0.002 0.012 0.324 68 Q N 1.176 120.978 119.800 0.005 0.000 2.376 68 Q HA -0.351 3.998 4.340 0.014 0.000 0.211 68 Q C 0.640 176.646 176.000 0.010 0.000 0.986 68 Q CA 2.940 58.749 55.803 0.009 0.000 0.886 68 Q CB -0.215 28.526 28.738 0.006 0.000 0.927 68 Q HN 0.389 8.660 8.270 0.001 0.000 0.457 69 R N -3.334 117.171 120.500 0.007 0.000 2.070 69 R HA -0.181 4.163 4.340 0.007 0.000 0.227 69 R C 1.360 177.666 176.300 0.010 0.000 1.147 69 R CA 2.161 58.265 56.100 0.007 0.000 0.924 69 R CB -0.197 30.106 30.300 0.004 0.000 0.827 69 R HN -0.177 8.037 8.270 0.005 0.059 0.431 70 E N -3.116 117.091 120.200 0.011 0.000 2.995 70 E HA 0.160 4.519 4.350 0.015 0.000 0.203 70 E C -0.617 175.995 176.600 0.021 0.000 0.980 70 E CA -0.532 55.877 56.400 0.014 0.000 1.172 70 E CB 0.120 29.827 29.700 0.011 0.000 1.088 70 E HN 0.117 8.482 8.360 0.010 0.000 0.463 71 L N -0.506 120.732 121.223 0.024 0.000 2.839 71 L HA 0.357 4.721 4.340 0.040 0.000 0.259 71 L C -1.920 174.981 176.870 0.051 0.000 1.369 71 L CA -0.276 54.586 54.840 0.035 0.000 0.845 71 L CB 0.589 42.663 42.059 0.024 0.000 1.181 71 L HN 0.078 8.263 8.230 0.021 0.058 0.529 72 K N -1.271 119.160 120.400 0.051 0.000 2.474 72 K HA -0.016 4.437 4.320 0.077 -0.086 0.202 72 K C 0.323 176.961 176.600 0.063 0.000 1.248 72 K CA 1.712 58.036 56.287 0.061 0.000 0.946 72 K CB 0.986 33.510 32.500 0.040 0.000 1.102 72 K HN 0.060 8.334 8.250 0.041 0.000 0.541 73 N N -0.869 117.861 118.700 0.049 0.000 2.463 73 N HA -0.150 4.603 4.740 0.023 0.000 0.181 73 N C 1.111 176.647 175.510 0.043 0.000 1.078 73 N CA 1.616 54.686 53.050 0.034 0.000 0.902 73 N CB -0.268 38.233 38.487 0.023 0.000 0.970 73 N HN -0.138 8.268 8.380 0.043 0.000 0.451 74 E N -2.998 117.252 120.200 0.084 0.000 2.479 74 E HA -0.087 4.308 4.350 0.074 0.000 0.193 74 E C -1.116 175.625 176.600 0.234 0.000 1.049 74 E CA 0.386 56.859 56.400 0.121 0.000 0.870 74 E CB 0.196 29.973 29.700 0.129 0.000 0.944 74 E HN 0.110 8.473 8.360 0.089 0.050 0.492 75 F N -3.920 116.032 119.950 0.002 0.000 2.093 75 F HA -0.071 4.457 4.527 0.002 0.000 0.443 75 F C -1.430 174.371 175.800 0.002 0.000 0.870 75 F CA 0.585 58.586 58.000 0.002 0.000 0.787 75 F CB 2.033 41.034 39.000 0.002 0.000 1.238 75 F HN -0.759 7.564 8.300 0.158 0.072 0.522 76 G N -0.211 108.721 108.800 0.220 0.000 4.077 76 G HA2 -0.149 3.898 3.960 0.144 0.000 0.199 76 G HA3 -0.149 3.910 3.960 0.079 -0.051 0.199 76 G C -1.781 173.180 174.900 0.101 0.000 1.302 76 G CA 0.662 45.840 45.100 0.130 0.000 0.918 76 G HN -0.222 8.143 8.290 0.218 0.055 0.369 77 A N 1.053 123.939 122.820 0.110 0.000 2.188 77 A HA 0.127 4.623 4.320 0.049 -0.147 0.243 77 A C -0.784 176.815 177.584 0.025 0.000 1.509 77 A CA 0.146 52.217 52.037 0.056 0.000 1.574 77 A CB 0.252 19.278 19.000 0.042 0.000 1.049 77 A HN -0.476 7.769 8.150 0.159 0.000 0.850 78 G N 1.154 109.959 108.800 0.008 0.000 2.305 78 G HA2 -0.377 3.557 3.960 -0.044 0.000 0.287 78 G HA3 -0.377 3.532 3.960 -0.085 0.000 0.287 78 G C -0.686 174.146 174.900 -0.114 0.000 1.036 78 G CA 1.115 46.179 45.100 -0.060 0.000 0.887 78 G HN -0.232 8.081 8.290 0.039 0.000 0.505 79 I N -3.608 116.884 120.570 -0.129 0.000 3.059 79 I HA -0.272 3.850 4.170 -0.080 0.000 0.270 79 I C 0.504 176.360 176.117 -0.435 0.000 1.238 79 I CA 1.525 62.736 61.300 -0.148 0.000 1.478 79 I CB -0.691 37.367 38.000 0.097 0.000 1.097 79 I HN 0.009 8.178 8.210 -0.047 0.013 0.455 80 A N -3.114 119.203 122.820 -0.839 0.000 2.048 80 A HA 0.023 3.999 4.320 -0.574 0.000 0.197 80 A C 0.477 177.779 177.584 -0.470 0.000 1.486 80 A CA 1.280 52.781 52.037 -0.893 0.000 1.029 80 A CB 0.646 18.381 19.000 -2.108 0.000 1.101 80 A HN 0.076 7.717 8.150 -0.783 0.040 0.470 81 T N 0.352 114.676 114.554 -0.383 0.000 2.896 81 T HA -0.220 4.036 4.350 -0.157 0.000 0.263 81 T C 2.023 176.647 174.700 -0.128 0.000 1.050 81 T CA 3.493 65.483 62.100 -0.184 0.000 1.140 81 T CB -0.575 68.221 68.868 -0.118 0.000 0.877 81 T HN -0.060 7.906 8.240 -0.455 0.000 0.457 82 I N 0.045 120.538 120.570 -0.127 0.000 2.315 82 I HA -0.171 3.963 4.170 -0.059 0.000 0.248 82 I C 0.568 176.639 176.117 -0.078 0.000 1.117 82 I CA 2.415 63.666 61.300 -0.081 0.000 1.404 82 I CB 0.303 38.261 38.000 -0.070 0.000 1.071 82 I HN 0.020 8.031 8.210 -0.159 0.104 0.419 83 T N -2.436 112.055 114.554 -0.104 0.000 3.214 83 T HA 0.006 4.320 4.350 -0.059 0.000 0.264 83 T C -1.098 173.550 174.700 -0.087 0.000 1.012 83 T CA -1.839 60.212 62.100 -0.082 0.000 0.901 83 T CB -0.365 68.454 68.868 -0.081 0.000 1.070 83 T HN -0.062 8.079 8.240 -0.145 0.012 0.561 84 R N 2.288 122.729 120.500 -0.097 0.000 2.500 84 R HA -0.271 4.075 4.340 -0.103 -0.068 0.281 84 R C 1.065 177.333 176.300 -0.054 0.000 0.953 84 R CA 0.896 56.946 56.100 -0.084 0.000 1.108 84 R CB 0.355 30.614 30.300 -0.069 0.000 0.901 84 R HN -1.014 6.999 8.270 -0.103 0.194 0.410 85 G N 3.891 112.663 108.800 -0.047 0.000 2.515 85 G HA2 -0.232 3.710 3.960 -0.030 0.000 0.290 85 G HA3 -0.232 3.708 3.960 -0.032 0.000 0.290 85 G C -0.876 174.007 174.900 -0.029 0.000 0.795 85 G CA 0.784 45.864 45.100 -0.034 0.000 1.866 85 G HN 0.471 8.731 8.290 -0.051 0.000 0.476 86 S N 1.765 117.449 115.700 -0.027 0.000 2.874 86 S HA 0.234 4.691 4.470 -0.022 0.000 0.318 86 S C -0.785 173.805 174.600 -0.018 0.000 1.109 86 S CA -1.231 56.957 58.200 -0.021 0.000 0.878 86 S CB 1.875 65.064 63.200 -0.018 0.000 1.307 86 S HN -0.024 8.266 8.310 -0.028 0.003 0.592 87 N N 1.259 119.952 118.700 -0.013 0.000 2.442 87 N HA 0.311 5.044 4.740 -0.012 0.000 0.274 87 N C -0.977 174.530 175.510 -0.005 0.000 1.002 87 N CA -0.408 52.636 53.050 -0.010 0.000 0.910 87 N CB 1.389 39.869 38.487 -0.011 0.000 1.244 87 N HN 0.141 8.515 8.380 -0.010 0.000 0.492 88 S N 2.784 118.481 115.700 -0.006 0.000 2.315 88 S HA -0.010 4.460 4.470 0.000 0.000 0.196 88 S C 1.742 176.342 174.600 0.000 0.000 1.045 88 S CA 1.732 59.931 58.200 -0.002 0.000 1.055 88 S CB 0.461 63.658 63.200 -0.004 0.000 0.963 88 S HN 0.366 8.671 8.310 -0.008 0.000 0.439 89 L N 1.268 122.491 121.223 -0.001 0.000 2.376 89 L HA -0.104 4.237 4.340 0.002 0.000 0.219 89 L C 0.423 177.292 176.870 -0.001 0.000 1.133 89 L CA 1.581 56.421 54.840 0.000 0.000 0.816 89 L CB -0.336 41.723 42.059 -0.001 0.000 0.933 89 L HN -0.327 7.901 8.230 -0.002 0.000 0.449 90 K N -2.220 118.178 120.400 -0.003 0.000 2.525 90 K HA -0.159 4.159 4.320 -0.005 0.000 0.192 90 K C -0.524 176.074 176.600 -0.003 0.000 1.029 90 K CA 0.329 56.613 56.287 -0.005 0.000 1.029 90 K CB 0.093 32.588 32.500 -0.008 0.000 0.814 90 K HN -0.032 8.170 8.250 -0.004 0.046 0.503 91 A N -3.344 119.476 122.820 -0.000 0.000 2.600 91 A HA 0.199 4.519 4.320 0.000 0.000 0.252 91 A C -1.293 176.295 177.584 0.006 0.000 1.200 91 A CA -0.392 51.647 52.037 0.002 0.000 0.981 91 A CB 0.982 19.985 19.000 0.004 0.000 1.207 91 A HN -0.559 7.393 8.150 0.001 0.198 0.577 92 A N -0.054 122.770 122.820 0.007 0.000 1.758 92 A HA -0.162 4.164 4.320 0.009 0.000 0.226 92 A C -1.912 175.684 177.584 0.020 0.000 1.327 92 A CA 0.140 52.183 52.037 0.010 0.000 0.681 92 A CB -1.525 17.479 19.000 0.007 0.000 1.173 92 A HN -0.586 7.442 8.150 0.004 0.125 0.234 93 P HA -0.110 4.330 4.420 0.035 0.000 0.219 93 P C 0.463 177.784 177.300 0.035 0.000 1.154 93 P CA 1.582 64.699 63.100 0.028 0.000 0.826 93 P CB 0.230 31.942 31.700 0.019 0.000 0.795 94 V N -1.561 118.370 119.914 0.028 0.000 2.720 94 V HA -0.362 3.778 4.120 0.033 0.000 0.256 94 V C 1.769 177.889 176.094 0.043 0.000 1.082 94 V CA 2.760 65.079 62.300 0.032 0.000 1.101 94 V CB -1.008 30.829 31.823 0.022 0.000 0.693 94 V HN 0.049 8.252 8.190 0.021 0.000 0.479 95 E N -1.108 119.116 120.200 0.041 0.000 2.107 95 E HA -0.254 4.121 4.350 0.042 0.000 0.191 95 E C 2.012 178.665 176.600 0.089 0.000 0.982 95 E CA 3.339 59.767 56.400 0.046 0.000 0.809 95 E CB -0.207 29.505 29.700 0.020 0.000 0.756 95 E HN -0.263 8.013 8.360 0.033 0.103 0.459 96 L N 0.446 121.728 121.223 0.098 0.000 2.005 96 L HA -0.283 4.197 4.340 0.232 0.000 0.207 96 L C 1.598 178.566 176.870 0.163 0.000 1.072 96 L CA 2.800 57.737 54.840 0.162 0.000 0.744 96 L CB -0.180 41.950 42.059 0.118 0.000 0.895 96 L HN -0.765 7.403 8.230 0.070 0.104 0.433 97 R N -2.013 118.546 120.500 0.099 0.000 2.159 97 R HA -0.418 3.958 4.340 0.059 0.000 0.237 97 R C 2.528 178.882 176.300 0.090 0.000 1.131 97 R CA 3.337 59.481 56.100 0.073 0.000 0.982 97 R CB -0.368 29.959 30.300 0.046 0.000 0.868 97 R HN 0.095 8.412 8.270 0.078 0.000 0.453 98 Q N -0.666 119.201 119.800 0.112 0.000 2.079 98 Q HA -0.242 4.327 4.340 0.086 -0.178 0.200 98 Q C 2.427 178.547 176.000 0.201 0.000 0.974 98 Q CA 3.117 58.991 55.803 0.119 0.000 0.840 98 Q CB -0.330 28.465 28.738 0.096 0.000 0.898 98 Q HN -0.428 7.764 8.270 0.107 0.142 0.430 99 W N 0.960 122.262 121.300 0.003 0.000 2.355 99 W HA -0.211 4.452 4.660 0.004 0.000 0.309 99 W C 2.292 178.813 176.519 0.003 0.000 1.206 99 W CA 2.669 60.016 57.345 0.004 0.000 1.284 99 W CB -0.326 29.137 29.460 0.005 0.000 1.145 99 W HN -0.506 7.792 8.180 0.339 0.086 0.502 100 L N -3.980 117.260 121.223 0.027 0.000 2.131 100 L HA -0.517 3.648 4.340 -0.292 0.000 0.210 100 L C 2.395 179.232 176.870 -0.054 0.000 1.092 100 L CA 3.281 58.044 54.840 -0.129 0.000 0.759 100 L CB -0.957 41.057 42.059 -0.075 0.000 0.903 100 L HN -0.422 7.894 8.230 0.143 0.000 0.435 101 E N -2.050 118.160 120.200 0.017 0.000 2.268 101 E HA -0.318 4.035 4.350 0.004 0.000 0.195 101 E C 2.566 179.183 176.600 0.029 0.000 0.995 101 E CA 2.843 59.255 56.400 0.022 0.000 0.836 101 E CB -0.497 29.228 29.700 0.042 0.000 0.763 101 E HN 0.081 8.269 8.360 0.056 0.205 0.491 102 E N -0.635 119.598 120.200 0.056 0.000 2.140 102 E HA -0.176 4.210 4.350 0.060 0.000 0.191 102 E C 1.700 178.312 176.600 0.021 0.000 0.973 102 E CA 2.501 58.944 56.400 0.071 0.000 0.829 102 E CB 0.314 30.117 29.700 0.173 0.000 0.781 102 E HN -0.379 7.840 8.360 0.078 0.188 0.466 103 V N -1.415 118.472 119.914 -0.045 0.000 3.129 103 V HA -0.257 3.835 4.120 -0.047 0.000 0.259 103 V C 1.339 177.393 176.094 -0.067 0.000 1.116 103 V CA 2.776 65.025 62.300 -0.084 0.000 1.127 103 V CB -0.079 31.618 31.823 -0.210 0.000 0.742 103 V HN -0.440 7.621 8.190 -0.078 0.082 0.474 104 L N -3.794 117.395 121.223 -0.056 0.000 2.357 104 L HA -0.065 4.247 4.340 -0.046 0.000 0.211 104 L C 0.461 177.318 176.870 -0.021 0.000 1.075 104 L CA 1.299 56.114 54.840 -0.041 0.000 0.830 104 L CB 1.026 43.059 42.059 -0.042 0.000 0.996 104 L HN -0.405 7.758 8.230 -0.053 0.036 0.467 105 L N -4.463 116.754 121.223 -0.009 0.000 2.685 105 L HA 0.015 4.353 4.340 -0.003 0.000 0.233 105 L C 0.838 177.710 176.870 0.005 0.000 1.173 105 L CA -0.599 54.241 54.840 0.000 0.000 0.961 105 L CB -0.541 41.523 42.059 0.008 0.000 1.217 105 L HN -0.640 7.476 8.230 -0.008 0.109 0.478 106 K N 0.560 120.961 120.400 0.001 0.000 1.971 106 K HA -0.299 4.058 4.320 0.016 -0.027 0.221 106 K C 0.140 176.743 176.600 0.006 0.000 1.050 106 K CA 2.423 58.714 56.287 0.007 0.000 0.967 106 K CB 0.328 32.828 32.500 0.000 0.000 0.733 106 K HN -0.281 7.867 8.250 -0.008 0.098 0.445 107 S N -3.017 112.683 115.700 0.001 0.000 2.754 107 S HA 0.059 4.530 4.470 0.002 0.000 0.145 107 S C -2.176 172.423 174.600 -0.002 0.000 0.915 107 S CA 0.377 58.578 58.200 0.001 0.000 0.981 107 S CB -0.378 62.824 63.200 0.004 0.000 1.697 107 S HN -0.191 8.117 8.310 -0.003 0.000 0.543 108 D N 0.000 120.397 120.400 -0.005 0.000 6.856 108 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 108 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 108 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 108 D HN 0.000 8.367 8.370 -0.005 0.000 0.683