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 1r5e_10_A DATA FIRST_RESID 29 DATA SEQUENCE DNVTSSQLLS VRHQLAESAG LPRDQHEFVS SQAPQSLRNR YNNLYSHTQR DATA SEQUENCE TLDMADMQHR YMTGASGINP GMLPHENVDD MRSAITDWSD MREALQHAMG DATA SEQUENCE IHADI 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 29 D HA 0.000 4.624 4.640 -0.026 0.000 0.175 29 D C 0.000 176.284 176.300 -0.026 0.000 2.045 29 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 29 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 30 N N 1.051 119.736 118.700 -0.024 0.000 2.479 30 N HA 0.098 4.822 4.740 -0.026 0.000 0.257 30 N C 0.218 175.718 175.510 -0.017 0.000 1.232 30 N CA -0.235 52.800 53.050 -0.024 0.000 0.920 30 N CB 0.485 38.955 38.487 -0.027 0.000 1.105 30 N HN -0.026 8.341 8.380 -0.021 0.000 0.444 31 V N -2.498 117.410 119.914 -0.010 0.000 3.178 31 V HA -0.146 3.974 4.120 0.001 0.000 0.306 31 V C 0.512 176.596 176.094 -0.015 0.000 1.107 31 V CA -0.006 62.292 62.300 -0.004 0.000 1.195 31 V CB 0.359 32.189 31.823 0.011 0.000 0.993 31 V HN 0.041 8.228 8.190 -0.004 0.000 0.493 32 T N -3.710 110.843 114.554 -0.002 0.000 2.937 32 T HA -0.080 4.268 4.350 -0.004 0.000 0.316 32 T C 1.393 176.092 174.700 -0.001 0.000 1.079 32 T CA 0.900 63.001 62.100 0.001 0.000 1.131 32 T CB 1.312 70.187 68.868 0.012 0.000 1.000 32 T HN -0.164 8.079 8.240 0.005 0.000 0.549 33 S N 3.912 119.617 115.700 0.008 0.000 2.387 33 S HA -0.444 3.911 4.470 -0.192 0.000 0.230 33 S C 2.230 176.949 174.600 0.198 0.000 1.035 33 S CA 3.946 62.166 58.200 0.035 0.000 1.014 33 S CB -0.402 62.888 63.200 0.151 0.000 0.836 33 S HN 0.393 8.711 8.310 0.013 0.000 0.466 34 S N 0.107 115.887 115.700 0.135 0.000 2.423 34 S HA -0.235 4.338 4.470 0.171 0.000 0.231 34 S C 2.140 176.820 174.600 0.133 0.000 1.014 34 S CA 2.961 61.242 58.200 0.136 0.000 0.965 34 S CB -0.604 62.641 63.200 0.074 0.000 0.785 34 S HN -0.027 8.317 8.310 0.084 0.017 0.495 35 Q N 2.417 122.275 119.800 0.095 0.000 2.049 35 Q HA -0.205 4.179 4.340 0.074 0.000 0.198 35 Q C 2.202 178.260 176.000 0.097 0.000 0.971 35 Q CA 2.860 58.709 55.803 0.076 0.000 0.833 35 Q CB -0.360 28.403 28.738 0.043 0.000 0.896 35 Q HN -0.642 7.508 8.270 0.072 0.163 0.434 36 L N -2.061 119.222 121.223 0.100 0.000 2.013 36 L HA -0.257 4.119 4.340 0.059 0.000 0.212 36 L C 2.654 179.646 176.870 0.204 0.000 1.073 36 L CA 3.165 58.073 54.840 0.113 0.000 0.753 36 L CB -1.039 40.983 42.059 -0.062 0.000 0.890 36 L HN -0.253 8.015 8.230 0.064 0.000 0.432 37 L N -7.121 114.284 121.223 0.303 0.000 2.341 37 L HA -0.054 4.285 4.340 -0.001 0.000 0.214 37 L C 2.048 179.026 176.870 0.179 0.000 1.115 37 L CA 2.751 57.664 54.840 0.122 0.000 0.820 37 L CB -1.073 41.016 42.059 0.050 0.000 0.944 37 L HN -0.658 7.838 8.230 0.446 0.002 0.452 38 S N 1.106 116.920 115.700 0.190 0.000 2.359 38 S HA -0.348 4.253 4.470 0.219 0.000 0.224 38 S C 2.309 176.985 174.600 0.127 0.000 1.035 38 S CA 4.605 62.904 58.200 0.166 0.000 1.018 38 S CB -0.084 63.176 63.200 0.100 0.000 0.876 38 S HN -0.253 7.929 8.310 0.176 0.233 0.448 39 V N 0.536 120.499 119.914 0.081 0.000 2.453 39 V HA -0.389 3.759 4.120 0.047 0.000 0.247 39 V C 1.091 177.199 176.094 0.023 0.000 1.048 39 V CA 3.798 66.126 62.300 0.047 0.000 1.049 39 V CB -0.287 31.555 31.823 0.031 0.000 0.672 39 V HN -0.125 8.115 8.190 0.082 0.000 0.457 40 R N -1.238 119.260 120.500 -0.004 0.000 2.152 40 R HA -0.356 3.949 4.340 -0.058 0.000 0.232 40 R C 1.718 177.952 176.300 -0.110 0.000 1.117 40 R CA 2.897 58.951 56.100 -0.076 0.000 0.981 40 R CB -0.950 29.277 30.300 -0.122 0.000 0.870 40 R HN -0.787 7.493 8.270 0.017 0.000 0.451 41 H N -0.886 118.172 119.070 -0.019 0.000 2.395 41 H HA -0.083 4.452 4.556 -0.035 0.000 0.299 41 H C 2.330 177.634 175.328 -0.039 0.000 1.070 41 H CA 3.774 59.804 56.048 -0.029 0.000 1.356 41 H CB 0.267 30.017 29.762 -0.021 0.000 1.401 41 H HN -0.064 8.124 8.280 0.068 0.132 0.524 42 Q N -1.186 118.667 119.800 0.088 0.000 2.187 42 Q HA -0.093 4.262 4.340 0.026 0.000 0.199 42 Q C 1.920 177.904 176.000 -0.027 0.000 0.957 42 Q CA 2.530 58.349 55.803 0.027 0.000 0.857 42 Q CB 0.075 28.830 28.738 0.028 0.000 0.929 42 Q HN -0.650 7.585 8.270 0.099 0.094 0.453 43 L N 0.561 121.761 121.223 -0.039 0.000 2.013 43 L HA -0.184 4.098 4.340 -0.096 0.000 0.204 43 L C 1.562 178.336 176.870 -0.159 0.000 1.081 43 L CA 2.362 57.149 54.840 -0.088 0.000 0.751 43 L CB -0.245 41.782 42.059 -0.054 0.000 0.901 43 L HN 0.298 8.517 8.230 -0.017 0.000 0.440 44 A N -2.744 120.008 122.820 -0.115 0.000 1.927 44 A HA -0.411 3.855 4.320 -0.090 0.000 0.220 44 A C 1.265 178.754 177.584 -0.157 0.000 1.185 44 A CA 2.888 54.857 52.037 -0.112 0.000 0.639 44 A CB -0.873 18.076 19.000 -0.085 0.000 0.820 44 A HN -0.250 7.847 8.150 -0.089 0.000 0.451 45 E N -3.217 116.913 120.200 -0.116 0.000 2.023 45 E HA -0.313 3.987 4.350 -0.083 0.000 0.196 45 E C 1.730 178.208 176.600 -0.204 0.000 1.003 45 E CA 2.283 58.618 56.400 -0.107 0.000 0.809 45 E CB -0.004 29.672 29.700 -0.041 0.000 0.755 45 E HN -0.633 7.669 8.360 -0.077 0.012 0.449 46 S N -1.372 114.184 115.700 -0.241 0.000 2.402 46 S HA -0.226 4.124 4.470 -0.200 0.000 0.229 46 S C 0.992 175.120 174.600 -0.788 0.000 1.021 46 S CA 1.893 59.903 58.200 -0.316 0.000 0.974 46 S CB 0.126 63.209 63.200 -0.195 0.000 0.800 46 S HN -0.825 7.374 8.310 -0.185 0.000 0.484 47 A N 0.653 122.849 122.820 -1.040 0.000 3.052 47 A HA -0.152 1.633 4.320 -4.224 0.000 0.266 47 A C -2.090 174.638 177.584 -1.426 0.000 1.855 47 A CA -0.074 50.793 52.037 -1.950 0.000 1.473 47 A CB -1.794 16.716 19.000 -0.816 0.000 1.038 47 A HN 0.133 7.688 8.150 -0.638 0.212 0.619 48 G N -1.247 106.813 108.800 -1.234 0.000 2.473 48 G HA2 0.129 3.920 3.960 -0.281 0.000 0.298 48 G HA3 0.129 3.924 3.960 -0.274 0.000 0.298 48 G C -2.471 172.442 174.900 0.023 0.000 1.575 48 G CA 0.292 45.171 45.100 -0.368 0.000 0.846 48 G HN -0.273 7.094 8.290 -1.448 0.054 0.585 49 L N 1.800 123.142 121.223 0.199 0.000 2.307 49 L HA 0.487 4.974 4.340 0.245 0.000 0.284 49 L C 0.104 177.070 176.870 0.160 0.000 1.023 49 L CA -3.806 51.185 54.840 0.252 0.000 0.810 49 L CB -0.068 42.217 42.059 0.377 0.000 1.231 49 L HN 0.330 8.683 8.230 0.205 0.000 0.423 50 P HA -0.071 4.384 4.420 0.058 0.000 0.205 50 P C -0.433 176.914 177.300 0.079 0.000 1.203 50 P CA 1.374 64.523 63.100 0.082 0.000 0.926 50 P CB 0.477 32.220 31.700 0.073 0.000 0.767 51 R N -4.202 116.355 120.500 0.094 0.000 4.770 51 R HA 0.045 4.422 4.340 0.062 0.000 0.106 51 R C -0.356 176.015 176.300 0.118 0.000 0.672 51 R CA 0.383 56.531 56.100 0.080 0.000 1.062 51 R CB 0.162 30.491 30.300 0.047 0.000 1.509 51 R HN -0.300 8.032 8.270 0.104 0.000 0.407 52 D N 0.689 121.153 120.400 0.106 0.000 2.144 52 D HA -0.201 4.509 4.640 0.116 0.000 0.199 52 D C 1.999 178.414 176.300 0.192 0.000 0.984 52 D CA 3.629 57.702 54.000 0.121 0.000 0.834 52 D CB -0.800 40.045 40.800 0.076 0.000 0.955 52 D HN 0.290 8.710 8.370 0.084 0.000 0.465 53 Q N -2.419 117.501 119.800 0.200 0.000 2.096 53 Q HA -0.338 4.192 4.340 0.316 0.000 0.204 53 Q C 1.830 177.972 176.000 0.237 0.000 0.982 53 Q CA 3.436 59.393 55.803 0.257 0.000 0.850 53 Q CB -0.337 28.541 28.738 0.232 0.000 0.901 53 Q HN 0.464 8.816 8.270 0.164 0.016 0.422 54 H N 0.102 119.238 119.070 0.111 0.000 2.343 54 H HA -0.180 4.350 4.556 -0.044 0.000 0.303 54 H C 1.810 177.113 175.328 -0.042 0.000 1.068 54 H CA 3.342 59.397 56.048 0.011 0.000 1.359 54 H CB 0.334 30.119 29.762 0.039 0.000 1.402 54 H HN -0.639 7.810 8.280 0.294 0.008 0.515 55 E N -1.604 118.762 120.200 0.276 0.000 2.273 55 E HA -0.346 4.140 4.350 0.227 0.000 0.198 55 E C 2.501 179.184 176.600 0.138 0.000 1.002 55 E CA 2.774 59.289 56.400 0.193 0.000 0.828 55 E CB -0.394 29.391 29.700 0.141 0.000 0.747 55 E HN 0.051 8.570 8.360 0.265 0.000 0.491 56 F N 0.918 120.863 119.950 -0.008 0.000 2.243 56 F HA -0.037 4.472 4.527 -0.030 0.000 0.287 56 F C 0.800 176.543 175.800 -0.096 0.000 1.067 56 F CA 2.257 60.233 58.000 -0.039 0.000 1.304 56 F CB 0.714 39.702 39.000 -0.019 0.000 1.087 56 F HN -0.375 8.025 8.300 0.243 0.047 0.513 57 V N 0.332 119.774 119.914 -0.788 0.000 3.241 57 V HA -0.251 3.114 4.120 -1.258 0.000 0.269 57 V C 0.265 175.940 176.094 -0.699 0.000 1.151 57 V CA 1.535 63.281 62.300 -0.923 0.000 1.158 57 V CB -0.480 30.954 31.823 -0.649 0.000 0.764 57 V HN -0.542 7.418 8.190 -0.383 0.000 0.508 58 S N -2.244 113.119 115.700 -0.562 0.000 2.741 58 S HA 0.119 4.303 4.470 -0.477 0.000 0.245 58 S C 1.062 175.537 174.600 -0.208 0.000 1.083 58 S CA 1.619 59.546 58.200 -0.456 0.000 0.873 58 S CB 1.012 63.856 63.200 -0.593 0.000 0.814 58 S HN -0.157 7.825 8.310 -0.437 0.066 0.476 59 S N 0.844 116.477 115.700 -0.113 0.000 2.548 59 S HA 0.111 4.559 4.470 -0.036 0.000 0.215 59 S C 0.524 175.114 174.600 -0.017 0.000 0.976 59 S CA 1.864 60.045 58.200 -0.031 0.000 0.908 59 S CB 1.077 64.293 63.200 0.026 0.000 0.781 59 S HN -0.466 7.669 8.310 -0.109 0.110 0.519 60 Q N 0.014 119.794 119.800 -0.034 0.000 2.546 60 Q HA 0.141 4.501 4.340 0.034 0.000 0.203 60 Q C 0.238 176.215 176.000 -0.038 0.000 0.740 60 Q CA 0.086 55.910 55.803 0.035 0.000 0.879 60 Q CB 1.759 30.633 28.738 0.228 0.000 1.265 60 Q HN -0.509 7.565 8.270 -0.112 0.129 0.585 61 A N 3.380 126.077 122.820 -0.204 0.000 2.613 61 A HA -0.142 4.109 4.320 -0.114 0.000 0.230 61 A C -2.087 175.398 177.584 -0.165 0.000 1.051 61 A CA -0.016 51.860 52.037 -0.268 0.000 0.754 61 A CB -0.868 17.767 19.000 -0.609 0.000 0.979 61 A HN 0.486 8.298 8.150 -0.356 0.124 0.510 62 P HA 0.119 4.500 4.420 -0.064 0.000 0.274 62 P C 0.513 177.754 177.300 -0.098 0.000 1.246 62 P CA -0.870 62.183 63.100 -0.078 0.000 0.795 62 P CB 1.434 33.105 31.700 -0.047 0.000 1.006 63 Q N 0.663 120.418 119.800 -0.075 0.000 2.217 63 Q HA -0.437 3.850 4.340 -0.088 0.000 0.209 63 Q C 1.728 177.687 176.000 -0.068 0.000 0.988 63 Q CA 4.251 60.011 55.803 -0.072 0.000 0.878 63 Q CB -0.371 28.338 28.738 -0.050 0.000 0.909 63 Q HN 0.629 8.863 8.270 -0.060 0.000 0.424 64 S N -1.280 114.384 115.700 -0.060 0.000 2.356 64 S HA -0.284 4.160 4.470 -0.044 0.000 0.223 64 S C 1.970 176.530 174.600 -0.066 0.000 1.032 64 S CA 3.469 61.638 58.200 -0.052 0.000 1.005 64 S CB -0.793 62.382 63.200 -0.041 0.000 0.867 64 S HN 0.178 8.428 8.310 -0.055 0.027 0.449 65 L N 0.890 122.059 121.223 -0.091 0.000 2.141 65 L HA -0.213 4.073 4.340 -0.091 0.000 0.209 65 L C 1.882 178.681 176.870 -0.118 0.000 1.094 65 L CA 2.393 57.163 54.840 -0.117 0.000 0.763 65 L CB -0.541 41.412 42.059 -0.177 0.000 0.908 65 L HN -0.284 7.800 8.230 -0.094 0.089 0.437 66 R N -1.592 118.826 120.500 -0.138 0.000 2.115 66 R HA -0.328 3.903 4.340 -0.182 0.000 0.226 66 R C 2.524 178.809 176.300 -0.025 0.000 1.100 66 R CA 3.488 59.508 56.100 -0.132 0.000 0.980 66 R CB -0.514 29.682 30.300 -0.173 0.000 0.875 66 R HN -0.309 7.771 8.270 -0.140 0.105 0.445 67 N N -0.416 118.263 118.700 -0.035 0.000 2.069 67 N HA -0.280 4.457 4.740 -0.005 0.000 0.191 67 N C 1.965 177.469 175.510 -0.011 0.000 1.031 67 N CA 3.410 56.450 53.050 -0.017 0.000 0.852 67 N CB 0.067 38.537 38.487 -0.029 0.000 1.018 67 N HN 0.027 8.261 8.380 -0.056 0.113 0.423 68 R N -1.065 119.416 120.500 -0.032 0.000 2.148 68 R HA -0.217 4.086 4.340 -0.061 0.000 0.223 68 R C 1.796 178.044 176.300 -0.086 0.000 1.088 68 R CA 2.615 58.678 56.100 -0.061 0.000 0.985 68 R CB -0.705 29.547 30.300 -0.079 0.000 0.880 68 R HN -0.728 7.518 8.270 -0.041 0.000 0.451 69 Y N 3.445 123.631 120.300 -0.191 0.000 2.030 69 Y HA -0.430 3.902 4.550 -0.364 0.000 0.274 69 Y C 1.546 177.356 175.900 -0.149 0.000 1.153 69 Y CA 3.695 61.645 58.100 -0.250 0.000 1.115 69 Y CB 0.248 38.558 38.460 -0.250 0.000 0.969 69 Y HN -0.361 7.819 8.280 0.054 0.132 0.488 70 N N -2.624 116.161 118.700 0.142 0.000 2.331 70 N HA -0.394 4.425 4.740 0.132 0.000 0.180 70 N C 2.288 177.829 175.510 0.051 0.000 1.019 70 N CA 2.480 55.610 53.050 0.134 0.000 0.881 70 N CB -1.070 37.538 38.487 0.202 0.000 0.972 70 N HN -0.479 8.063 8.380 0.271 0.000 0.435 71 N N 1.563 120.264 118.700 0.001 0.000 2.013 71 N HA -0.280 4.455 4.740 -0.007 0.000 0.195 71 N C 1.949 177.448 175.510 -0.019 0.000 1.051 71 N CA 3.011 56.048 53.050 -0.021 0.000 0.851 71 N CB -0.154 38.305 38.487 -0.047 0.000 1.044 71 N HN -0.713 7.571 8.380 0.001 0.097 0.422 72 L N -3.022 118.157 121.223 -0.073 0.000 2.081 72 L HA -0.307 4.031 4.340 -0.004 0.000 0.212 72 L C 2.024 178.988 176.870 0.158 0.000 1.080 72 L CA 3.522 58.336 54.840 -0.043 0.000 0.754 72 L CB -1.191 40.726 42.059 -0.237 0.000 0.893 72 L HN -0.200 7.954 8.230 -0.127 0.000 0.433 73 Y N -0.195 120.090 120.300 -0.024 0.000 2.373 73 Y HA -0.072 4.801 4.550 0.539 0.000 0.293 73 Y C 1.490 177.483 175.900 0.154 0.000 1.129 73 Y CA -0.142 58.090 58.100 0.221 0.000 1.226 73 Y CB -0.272 38.278 38.460 0.149 0.000 1.000 73 Y HN -0.566 7.716 8.280 0.022 0.012 0.549 74 S N 1.185 116.928 115.700 0.072 0.000 2.359 74 S HA -0.535 3.887 4.470 -0.080 0.000 0.223 74 S C 2.357 176.985 174.600 0.046 0.000 1.039 74 S CA 4.034 62.234 58.200 0.001 0.000 1.042 74 S CB -0.707 62.512 63.200 0.033 0.000 0.915 74 S HN 0.320 8.461 8.310 0.106 0.232 0.439 75 H N 2.163 121.222 119.070 -0.019 0.000 2.389 75 H HA -0.159 4.380 4.556 -0.029 0.000 0.299 75 H C 2.206 177.522 175.328 -0.020 0.000 1.081 75 H CA 2.759 58.799 56.048 -0.013 0.000 1.345 75 H CB 0.470 30.241 29.762 0.014 0.000 1.393 75 H HN -0.702 7.699 8.280 0.201 0.000 0.520 76 T N 3.032 117.657 114.554 0.118 0.000 2.684 76 T HA -0.430 3.957 4.350 0.062 0.000 0.267 76 T C 2.052 176.687 174.700 -0.109 0.000 1.036 76 T CA 5.201 67.337 62.100 0.060 0.000 1.148 76 T CB -0.199 68.842 68.868 0.288 0.000 0.863 76 T HN -0.559 7.710 8.240 0.205 0.095 0.436 77 Q N -1.894 117.738 119.800 -0.280 0.000 2.181 77 Q HA -0.363 3.814 4.340 -0.272 0.000 0.205 77 Q C 2.194 178.100 176.000 -0.157 0.000 0.980 77 Q CA 3.651 59.280 55.803 -0.289 0.000 0.862 77 Q CB 0.006 28.512 28.738 -0.386 0.000 0.905 77 Q HN 0.050 8.103 8.270 -0.362 0.000 0.429 78 R N -1.401 119.020 120.500 -0.131 0.000 2.140 78 R HA -0.103 4.179 4.340 -0.096 0.000 0.213 78 R C 1.744 177.961 176.300 -0.139 0.000 1.059 78 R CA 2.527 58.555 56.100 -0.119 0.000 1.000 78 R CB -0.171 30.062 30.300 -0.112 0.000 0.910 78 R HN -0.747 7.315 8.270 -0.124 0.134 0.455 79 T N 0.466 114.925 114.554 -0.158 0.000 2.674 79 T HA -0.305 3.939 4.350 -0.176 0.000 0.265 79 T C 1.970 176.616 174.700 -0.089 0.000 1.039 79 T CA 4.332 66.347 62.100 -0.143 0.000 1.150 79 T CB -0.199 68.598 68.868 -0.117 0.000 0.864 79 T HN 0.187 8.135 8.240 -0.151 0.202 0.427 80 L N -0.620 120.556 121.223 -0.078 0.000 2.191 80 L HA -0.246 4.062 4.340 -0.053 0.000 0.212 80 L C 2.079 178.918 176.870 -0.053 0.000 1.103 80 L CA 2.473 57.274 54.840 -0.065 0.000 0.769 80 L CB -0.846 41.167 42.059 -0.078 0.000 0.908 80 L HN -0.324 7.855 8.230 -0.085 0.000 0.438 81 D N -1.067 119.297 120.400 -0.061 0.000 2.088 81 D HA -0.278 4.339 4.640 -0.040 0.000 0.191 81 D C 1.360 177.646 176.300 -0.023 0.000 0.992 81 D CA 3.189 57.162 54.000 -0.044 0.000 0.831 81 D CB -0.070 40.698 40.800 -0.053 0.000 0.973 81 D HN -0.718 7.481 8.370 -0.078 0.125 0.447 82 M N -2.261 117.318 119.600 -0.035 0.000 2.267 82 M HA -0.365 4.106 4.480 -0.015 0.000 0.263 82 M C 1.469 177.770 176.300 0.001 0.000 1.063 82 M CA 3.407 58.694 55.300 -0.022 0.000 1.090 82 M CB 0.498 33.073 32.600 -0.041 0.000 1.392 82 M HN -0.732 7.524 8.290 -0.056 0.000 0.422 83 A N -1.015 121.811 122.820 0.010 0.000 1.854 83 A HA -0.186 4.284 4.320 0.030 -0.131 0.214 83 A C 1.466 179.163 177.584 0.188 0.000 1.192 83 A CA 2.126 54.198 52.037 0.058 0.000 0.611 83 A CB -0.270 18.756 19.000 0.043 0.000 0.832 83 A HN -0.735 7.268 8.150 -0.012 0.140 0.442 84 D N -0.836 119.654 120.400 0.150 0.000 3.008 84 D HA 0.066 4.921 4.640 0.357 0.000 0.242 84 D C -1.427 174.990 176.300 0.194 0.000 1.222 84 D CA 0.320 54.429 54.000 0.181 0.000 0.883 84 D CB -1.589 39.188 40.800 -0.038 0.000 1.110 84 D HN -0.068 8.336 8.370 0.056 0.000 0.455 85 M N -0.629 119.097 119.600 0.210 0.000 2.274 85 M HA 0.139 4.673 4.480 0.088 0.000 0.214 85 M C 0.444 176.784 176.300 0.066 0.000 1.526 85 M CA 1.138 56.497 55.300 0.098 0.000 1.043 85 M CB 2.558 35.178 32.600 0.034 0.000 1.505 85 M HN -0.193 8.120 8.290 0.206 0.101 0.561 86 Q N -0.072 119.717 119.800 -0.018 0.000 2.364 86 Q HA -0.293 4.018 4.340 -0.049 0.000 0.209 86 Q C 1.016 176.956 176.000 -0.100 0.000 0.977 86 Q CA 2.343 58.090 55.803 -0.094 0.000 0.885 86 Q CB -0.010 28.635 28.738 -0.156 0.000 0.941 86 Q HN -0.151 8.102 8.270 -0.028 0.000 0.464 87 H N 0.760 119.846 119.070 0.027 0.000 3.792 87 H HA -0.065 4.550 4.556 0.098 0.000 0.229 87 H C 0.374 175.720 175.328 0.030 0.000 1.632 87 H CA 0.311 56.393 56.048 0.058 0.000 1.522 87 H CB -2.172 27.621 29.762 0.052 0.000 1.822 87 H HN 0.070 8.334 8.280 0.071 0.058 0.672 88 R N 1.259 121.787 120.500 0.047 0.000 2.200 88 R HA -0.302 3.985 4.340 -0.089 0.000 0.234 88 R C 0.693 176.858 176.300 -0.225 0.000 1.127 88 R CA 3.438 59.457 56.100 -0.134 0.000 0.989 88 R CB -0.173 29.958 30.300 -0.282 0.000 0.869 88 R HN 0.133 8.382 8.270 0.039 0.045 0.459 89 Y N -4.455 115.883 120.300 0.063 0.000 2.522 89 Y HA -0.088 4.483 4.550 0.036 0.000 0.277 89 Y C 0.881 176.814 175.900 0.056 0.000 1.104 89 Y CA 1.735 59.866 58.100 0.051 0.000 1.260 89 Y CB 0.173 38.660 38.460 0.046 0.000 1.151 89 Y HN -0.158 8.244 8.280 0.284 0.047 0.539 90 M N -3.669 116.073 119.600 0.236 0.000 2.398 90 M HA 0.166 4.707 4.480 0.102 0.000 0.261 90 M C 0.427 176.761 176.300 0.057 0.000 1.125 90 M CA 0.661 56.035 55.300 0.122 0.000 1.183 90 M CB 0.064 32.704 32.600 0.066 0.000 1.322 90 M HN -0.725 7.655 8.290 0.307 0.094 0.467 91 T N -0.988 113.615 114.554 0.082 0.000 2.819 91 T HA 0.214 4.569 4.350 0.008 0.000 0.271 91 T C -0.560 174.160 174.700 0.033 0.000 0.986 91 T CA -1.650 60.472 62.100 0.037 0.000 0.989 91 T CB 1.726 70.615 68.868 0.034 0.000 1.396 91 T HN -0.090 8.146 8.240 0.183 0.113 0.597 92 G N -0.515 108.296 108.800 0.017 0.000 2.457 92 G HA2 0.143 4.097 3.960 -0.011 0.000 0.316 92 G HA3 0.143 4.101 3.960 -0.004 0.000 0.316 92 G C -1.335 173.564 174.900 -0.001 0.000 1.030 92 G CA -0.592 44.508 45.100 -0.001 0.000 1.073 92 G HN 0.331 8.630 8.290 0.015 0.000 0.430 93 A N 5.543 128.352 122.820 -0.018 0.000 2.579 93 A HA 0.334 4.742 4.320 -0.009 -0.093 0.273 93 A C -0.143 177.421 177.584 -0.034 0.000 1.363 93 A CA -0.480 51.542 52.037 -0.024 0.000 0.953 93 A CB -0.159 18.815 19.000 -0.044 0.000 1.034 93 A HN 0.144 8.274 8.150 -0.033 0.000 0.536 94 S N -0.294 115.389 115.700 -0.027 0.000 3.224 94 S HA 0.072 4.523 4.470 -0.031 0.000 0.171 94 S C 0.812 175.401 174.600 -0.019 0.000 0.846 94 S CA -0.167 58.017 58.200 -0.026 0.000 1.328 94 S CB 0.596 63.781 63.200 -0.025 0.000 0.614 94 S HN -0.478 7.713 8.310 -0.021 0.106 0.578 95 G N 3.177 111.968 108.800 -0.015 0.000 2.726 95 G HA2 -0.041 3.912 3.960 -0.012 0.000 0.283 95 G HA3 -0.041 3.913 3.960 -0.011 0.000 0.283 95 G C -1.021 173.873 174.900 -0.010 0.000 0.689 95 G CA -0.066 45.027 45.100 -0.012 0.000 2.087 95 G HN 0.240 8.521 8.290 -0.016 0.000 0.546 96 I N -1.832 118.732 120.570 -0.011 0.000 3.436 96 I HA 0.387 4.552 4.170 -0.008 0.000 0.296 96 I C -0.907 175.204 176.117 -0.009 0.000 1.143 96 I CA -2.437 58.858 61.300 -0.009 0.000 1.009 96 I CB 2.487 40.483 38.000 -0.007 0.000 1.301 96 I HN -0.334 7.834 8.210 -0.012 0.034 0.503 97 N N -1.798 116.897 118.700 -0.009 0.000 2.207 97 N HA -0.059 4.676 4.740 -0.008 0.000 0.220 97 N C -0.656 174.850 175.510 -0.007 0.000 1.303 97 N CA -0.208 52.837 53.050 -0.008 0.000 0.875 97 N CB -0.570 37.911 38.487 -0.010 0.000 1.094 97 N HN 0.091 8.466 8.380 -0.009 0.000 0.435 98 P HA -0.055 4.361 4.420 -0.005 0.000 0.246 98 P C -1.026 176.271 177.300 -0.004 0.000 1.675 98 P CA 0.031 63.128 63.100 -0.004 0.000 0.908 98 P CB -2.191 29.508 31.700 -0.002 0.000 1.890 99 G N 0.876 109.672 108.800 -0.006 0.000 2.220 99 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.248 99 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.248 99 G C -0.555 174.345 174.900 -0.000 0.000 0.791 99 G CA 0.175 45.272 45.100 -0.006 0.000 1.197 99 G HN -0.068 8.123 8.290 -0.007 0.095 0.336 100 M N 1.737 121.339 119.600 0.002 0.000 2.219 100 M HA 0.112 4.600 4.480 0.013 0.000 0.280 100 M C -0.453 175.863 176.300 0.026 0.000 1.189 100 M CA -0.934 54.373 55.300 0.012 0.000 1.010 100 M CB 1.408 34.012 32.600 0.007 0.000 1.422 100 M HN -0.527 7.762 8.290 -0.001 0.000 0.504 101 L N -0.874 120.384 121.223 0.057 0.000 2.540 101 L HA 0.053 4.420 4.340 0.045 0.000 0.276 101 L C 0.294 177.235 176.870 0.118 0.000 1.212 101 L CA -1.372 53.529 54.840 0.102 0.000 0.893 101 L CB -1.029 41.170 42.059 0.234 0.000 1.138 101 L HN 0.064 8.329 8.230 0.058 0.000 0.491 102 P HA -0.150 4.281 4.420 0.018 0.000 0.221 102 P C -0.613 176.756 177.300 0.115 0.000 1.145 102 P CA 2.092 65.218 63.100 0.044 0.000 0.795 102 P CB -0.004 31.693 31.700 -0.006 0.000 0.775 103 H N -9.356 109.701 119.070 -0.021 0.000 2.622 103 H HA 0.204 4.749 4.556 -0.018 0.000 0.269 103 H C 0.861 176.178 175.328 -0.018 0.000 0.977 103 H CA -0.996 55.042 56.048 -0.017 0.000 1.179 103 H CB -1.509 28.248 29.762 -0.009 0.000 1.458 103 H HN 0.011 8.475 8.280 0.379 0.043 0.531 104 E N 0.800 121.040 120.200 0.067 0.000 2.219 104 E HA -0.411 3.750 4.350 -0.316 0.000 0.198 104 E C 1.610 178.135 176.600 -0.125 0.000 0.998 104 E CA 3.901 60.227 56.400 -0.123 0.000 0.818 104 E CB -0.353 29.342 29.700 -0.009 0.000 0.741 104 E HN -0.318 8.093 8.360 0.317 0.139 0.477 105 N N -2.724 115.938 118.700 -0.063 0.000 2.148 105 N HA -0.182 4.506 4.740 -0.086 0.000 0.186 105 N C 1.798 177.273 175.510 -0.059 0.000 1.031 105 N CA 2.990 56.003 53.050 -0.061 0.000 0.848 105 N CB -0.638 37.834 38.487 -0.026 0.000 1.005 105 N HN -0.460 7.879 8.380 -0.017 0.031 0.427 106 V N -3.390 116.503 119.914 -0.035 0.000 2.295 106 V HA -0.428 3.685 4.120 -0.011 0.000 0.246 106 V C 1.682 177.746 176.094 -0.049 0.000 1.049 106 V CA 3.733 66.020 62.300 -0.021 0.000 1.024 106 V CB -0.140 31.692 31.823 0.015 0.000 0.648 106 V HN -0.768 7.413 8.190 -0.015 0.000 0.447 107 D N -0.773 119.557 120.400 -0.115 0.000 2.087 107 D HA -0.366 4.223 4.640 -0.085 0.000 0.192 107 D C 1.991 178.232 176.300 -0.099 0.000 0.993 107 D CA 4.284 58.196 54.000 -0.147 0.000 0.828 107 D CB -0.013 40.573 40.800 -0.356 0.000 0.968 107 D HN 0.387 8.559 8.370 -0.148 0.110 0.448 108 D N -1.186 119.142 120.400 -0.121 0.000 2.218 108 D HA -0.213 4.404 4.640 -0.038 0.000 0.204 108 D C 1.980 178.256 176.300 -0.039 0.000 0.976 108 D CA 2.625 56.575 54.000 -0.083 0.000 0.853 108 D CB 0.250 40.947 40.800 -0.172 0.000 0.939 108 D HN -0.692 7.578 8.370 -0.167 0.000 0.481 109 M N -0.353 119.221 119.600 -0.043 0.000 2.067 109 M HA -0.423 4.050 4.480 -0.013 0.000 0.260 109 M C 1.861 178.172 176.300 0.018 0.000 1.069 109 M CA 3.861 59.153 55.300 -0.014 0.000 1.117 109 M CB 0.104 32.692 32.600 -0.020 0.000 1.334 109 M HN -0.394 7.721 8.290 -0.061 0.138 0.407 110 R N -3.062 117.446 120.500 0.013 0.000 2.159 110 R HA -0.418 3.942 4.340 0.033 0.000 0.237 110 R C 2.547 178.880 176.300 0.054 0.000 1.131 110 R CA 3.179 59.297 56.100 0.030 0.000 0.982 110 R CB -0.715 29.598 30.300 0.020 0.000 0.868 110 R HN -0.411 7.857 8.270 -0.004 0.000 0.453 111 S N -0.921 114.813 115.700 0.057 0.000 2.382 111 S HA -0.213 4.298 4.470 0.070 0.000 0.228 111 S C 1.336 176.014 174.600 0.130 0.000 1.027 111 S CA 3.338 61.589 58.200 0.084 0.000 0.991 111 S CB -0.045 63.212 63.200 0.095 0.000 0.823 111 S HN -0.589 7.610 8.310 0.036 0.133 0.469 112 A N 2.239 125.154 122.820 0.159 0.000 1.883 112 A HA -0.259 4.239 4.320 0.297 0.000 0.217 112 A C 1.832 179.618 177.584 0.338 0.000 1.186 112 A CA 2.891 55.092 52.037 0.272 0.000 0.624 112 A CB -0.661 18.490 19.000 0.252 0.000 0.822 112 A HN -0.539 7.572 8.150 0.119 0.110 0.444 113 I N -3.032 117.659 120.570 0.201 0.000 2.454 113 I HA -0.369 3.955 4.170 0.258 0.000 0.254 113 I C 1.096 177.321 176.117 0.180 0.000 1.156 113 I CA 3.133 64.546 61.300 0.189 0.000 1.433 113 I CB 0.021 38.076 38.000 0.091 0.000 1.082 113 I HN -0.447 7.843 8.210 0.134 0.000 0.432 114 T N 0.839 115.474 114.554 0.136 0.000 2.746 114 T HA -0.392 4.007 4.350 0.082 0.000 0.267 114 T C 1.917 176.669 174.700 0.088 0.000 1.039 114 T CA 5.681 67.837 62.100 0.094 0.000 1.142 114 T CB -0.596 68.313 68.868 0.070 0.000 0.866 114 T HN -0.623 7.546 8.240 0.131 0.149 0.444 115 D N 1.775 122.234 120.400 0.099 0.000 2.162 115 D HA -0.040 4.599 4.640 -0.002 0.000 0.205 115 D C 1.786 178.085 176.300 -0.001 0.000 0.964 115 D CA 3.562 57.571 54.000 0.016 0.000 0.847 115 D CB 0.257 41.033 40.800 -0.041 0.000 0.988 115 D HN -0.736 7.621 8.370 0.141 0.098 0.480 116 W N 0.068 121.369 121.300 0.001 0.000 2.355 116 W HA -0.341 4.301 4.660 -0.031 0.000 0.309 116 W C 1.927 178.450 176.519 0.005 0.000 1.206 116 W CA 4.485 61.823 57.345 -0.011 0.000 1.284 116 W CB 0.157 29.608 29.460 -0.015 0.000 1.145 116 W HN 0.319 8.711 8.180 0.352 0.000 0.502 117 S N -1.004 114.849 115.700 0.254 0.000 2.359 117 S HA -0.469 4.101 4.470 0.167 0.000 0.224 117 S C 1.859 176.525 174.600 0.110 0.000 1.035 117 S CA 3.353 61.648 58.200 0.158 0.000 1.018 117 S CB -0.362 62.908 63.200 0.116 0.000 0.876 117 S HN 0.518 8.852 8.310 0.267 0.137 0.448 118 D N 1.484 121.931 120.400 0.079 0.000 2.182 118 D HA -0.259 4.410 4.640 0.049 0.000 0.201 118 D C 2.197 178.522 176.300 0.041 0.000 0.986 118 D CA 3.104 57.132 54.000 0.046 0.000 0.847 118 D CB 0.204 41.017 40.800 0.022 0.000 0.942 118 D HN -0.728 7.692 8.370 0.083 0.000 0.467 119 M N -0.397 119.220 119.600 0.028 0.000 2.254 119 M HA -0.330 4.154 4.480 0.007 0.000 0.265 119 M C 1.871 178.222 176.300 0.084 0.000 1.066 119 M CA 3.278 58.586 55.300 0.012 0.000 1.123 119 M CB -0.041 32.492 32.600 -0.111 0.000 1.388 119 M HN -0.480 7.697 8.290 0.032 0.132 0.425 120 R N -0.558 120.014 120.500 0.120 0.000 2.091 120 R HA -0.372 4.062 4.340 0.157 0.000 0.238 120 R C 2.836 179.208 176.300 0.120 0.000 1.136 120 R CA 4.023 60.205 56.100 0.137 0.000 0.959 120 R CB -0.141 30.241 30.300 0.137 0.000 0.856 120 R HN -0.069 8.151 8.270 0.128 0.127 0.437 121 E N -1.844 118.420 120.200 0.107 0.000 2.122 121 E HA -0.133 4.293 4.350 0.127 0.000 0.190 121 E C 2.015 178.694 176.600 0.133 0.000 0.977 121 E CA 2.574 59.043 56.400 0.116 0.000 0.820 121 E CB 0.004 29.760 29.700 0.093 0.000 0.770 121 E HN -0.712 7.701 8.360 0.096 0.005 0.462 122 A N 1.464 124.345 122.820 0.101 0.000 1.841 122 A HA -0.273 4.096 4.320 0.082 0.000 0.214 122 A C 1.467 179.152 177.584 0.169 0.000 1.195 122 A CA 3.266 55.364 52.037 0.101 0.000 0.611 122 A CB -0.444 18.589 19.000 0.056 0.000 0.835 122 A HN 0.120 8.252 8.150 0.083 0.068 0.443 123 L N -1.549 119.788 121.223 0.190 0.000 2.043 123 L HA -0.401 4.246 4.340 0.513 0.000 0.212 123 L C 2.200 179.236 176.870 0.276 0.000 1.075 123 L CA 3.308 58.361 54.840 0.356 0.000 0.752 123 L CB -0.433 41.800 42.059 0.290 0.000 0.891 123 L HN 0.440 8.627 8.230 0.137 0.125 0.432 124 Q N -2.414 117.477 119.800 0.152 0.000 2.061 124 Q HA -0.450 3.892 4.340 0.003 0.000 0.204 124 Q C 2.460 178.442 176.000 -0.030 0.000 0.984 124 Q CA 3.504 59.333 55.803 0.044 0.000 0.846 124 Q CB -0.280 28.496 28.738 0.063 0.000 0.902 124 Q HN -0.458 7.908 8.270 0.160 0.000 0.421 125 H N 0.822 119.873 119.070 -0.032 0.000 2.290 125 H HA -0.235 4.519 4.556 -0.099 -0.257 0.298 125 H C 2.704 177.952 175.328 -0.133 0.000 1.087 125 H CA 3.479 59.483 56.048 -0.074 0.000 1.291 125 H CB 0.153 29.902 29.762 -0.022 0.000 1.369 125 H HN -0.472 7.930 8.280 0.204 0.000 0.492 126 A N -0.690 122.175 122.820 0.075 0.000 1.933 126 A HA -0.254 4.086 4.320 0.032 0.000 0.218 126 A C 1.493 178.839 177.584 -0.397 0.000 1.175 126 A CA 2.495 54.535 52.037 0.005 0.000 0.628 126 A CB -0.666 18.513 19.000 0.298 0.000 0.814 126 A HN 0.041 8.291 8.150 0.166 0.000 0.444 127 M N -2.090 117.014 119.600 -0.827 0.000 2.202 127 M HA -0.288 2.974 4.480 -2.030 0.000 0.262 127 M C 0.844 176.809 176.300 -0.558 0.000 1.063 127 M CA 1.975 56.536 55.300 -1.232 0.000 1.097 127 M CB 0.977 33.010 32.600 -0.945 0.000 1.382 127 M HN -0.129 7.748 8.290 -0.512 0.106 0.413 128 G N -2.371 106.202 108.800 -0.379 0.000 2.334 128 G HA2 -0.168 3.623 3.960 -0.282 0.000 0.222 128 G HA3 -0.168 3.643 3.960 -0.249 0.000 0.222 128 G C -1.348 173.388 174.900 -0.274 0.000 1.077 128 G CA -0.540 44.387 45.100 -0.289 0.000 0.861 128 G HN -0.514 7.440 8.290 -0.357 0.122 0.508 129 I N -1.940 118.431 120.570 -0.332 0.000 2.846 129 I HA 0.244 4.289 4.170 -0.209 0.000 0.307 129 I C -1.198 174.600 176.117 -0.532 0.000 1.053 129 I CA -1.452 59.671 61.300 -0.296 0.000 1.050 129 I CB 3.678 41.576 38.000 -0.170 0.000 1.239 129 I HN -0.647 7.241 8.210 -0.356 0.108 0.439 130 H N 3.421 122.287 119.070 -0.340 0.000 2.600 130 H HA 0.265 4.375 4.556 -0.743 0.000 0.357 130 H C -1.467 173.794 175.328 -0.112 0.000 1.106 130 H CA -1.177 54.664 56.048 -0.346 0.000 1.193 130 H CB 3.424 33.075 29.762 -0.185 0.000 1.594 130 H HN 0.197 8.425 8.280 -0.087 0.000 0.526 131 A N 4.313 127.261 122.820 0.213 0.000 2.295 131 A HA 0.147 4.525 4.320 0.096 0.000 0.318 131 A C -1.095 176.536 177.584 0.077 0.000 1.134 131 A CA -0.488 51.639 52.037 0.149 0.000 0.827 131 A CB 1.309 20.428 19.000 0.198 0.000 1.136 131 A HN 0.179 8.584 8.150 0.426 0.000 0.493 132 D N 0.991 121.415 120.400 0.041 0.000 2.364 132 D HA 0.240 4.880 4.640 -0.002 0.000 0.251 132 D C -1.635 174.673 176.300 0.014 0.000 1.282 132 D CA 0.209 54.214 54.000 0.008 0.000 0.927 132 D CB 0.515 41.306 40.800 -0.014 0.000 1.267 132 D HN 0.246 8.643 8.370 0.046 0.000 0.531 133 I N 0.000 120.581 120.570 0.018 0.000 2.984 133 I HA 0.000 4.178 4.170 0.013 0.000 0.288 133 I CA 0.000 61.310 61.300 0.017 0.000 1.566 133 I CB 0.000 38.015 38.000 0.025 0.000 1.214 133 I HN 0.000 8.223 8.210 0.022 0.000 0.494