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 1fjd_20_A DATA FIRST_RESID 28 DATA SEQUENCE GSGPKGGGNA VKVRHILCEK HGKIMEAMEK LKSGMRFNEV AAQYSEDKAR DATA SEQUENCE QGGDLGWMTR GSMVGPFQEA AFALPVSGMD KPVFTDPPVK TKFGYHIIMV DATA SEQUENCE EGRK 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 28 G C 0.000 174.901 174.900 0.001 0.000 0.946 28 G CA 0.000 45.105 45.100 0.008 0.000 0.502 29 S N 3.002 118.700 115.700 -0.003 0.000 4.117 29 S HA -0.030 4.434 4.470 -0.009 0.000 0.191 29 S C 0.941 175.530 174.600 -0.018 0.000 1.308 29 S CA -0.533 57.660 58.200 -0.012 0.000 0.906 29 S CB -1.297 61.893 63.200 -0.017 0.000 1.565 29 S HN 0.472 8.782 8.310 -0.000 0.000 0.439 30 G N 3.078 111.871 108.800 -0.013 0.000 2.593 30 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.237 30 G HA3 -0.280 3.666 3.960 -0.022 0.000 0.237 30 G C -3.019 171.873 174.900 -0.013 0.000 1.312 30 G CA -0.658 44.433 45.100 -0.016 0.000 0.896 30 G HN 0.097 8.324 8.290 -0.008 0.058 0.574 31 P HA 0.022 4.439 4.420 -0.005 0.000 0.264 31 P C -1.264 176.029 177.300 -0.011 0.000 1.229 31 P CA 0.525 63.618 63.100 -0.012 0.000 0.780 31 P CB -0.642 31.048 31.700 -0.016 0.000 0.808 32 K N 2.666 123.067 120.400 0.002 0.000 2.639 32 K HA 0.056 4.382 4.320 0.010 0.000 0.155 32 K C -0.196 176.424 176.600 0.033 0.000 2.086 32 K CA -0.141 56.153 56.287 0.013 0.000 1.353 32 K CB 0.292 32.795 32.500 0.005 0.000 2.331 32 K HN 0.075 8.329 8.250 0.006 0.000 0.554 33 G N 3.236 112.054 108.800 0.031 0.000 3.038 33 G HA2 -0.323 3.657 3.960 0.034 0.000 0.241 33 G HA3 -0.323 3.662 3.960 0.042 0.000 0.241 33 G C -0.340 174.599 174.900 0.064 0.000 0.968 33 G CA -0.221 44.904 45.100 0.042 0.000 0.949 33 G HN -0.097 8.205 8.290 0.021 0.000 0.394 34 G N 1.815 110.650 108.800 0.059 0.000 2.967 34 G HA2 -0.338 3.658 3.960 0.059 0.000 0.684 34 G HA3 -0.338 3.682 3.960 0.099 0.000 0.684 34 G C 0.511 175.463 174.900 0.086 0.000 1.596 34 G CA -0.698 44.449 45.100 0.077 0.000 1.102 34 G HN -0.108 8.208 8.290 0.044 0.000 0.596 35 G N -1.360 107.472 108.800 0.054 0.000 2.321 35 G HA2 -0.136 3.817 3.960 -0.011 0.000 0.237 35 G HA3 -0.136 3.761 3.960 -0.105 0.000 0.237 35 G C -1.053 173.866 174.900 0.031 0.000 1.282 35 G CA -0.021 45.067 45.100 -0.021 0.000 0.886 35 G HN 0.229 8.548 8.290 0.047 0.000 0.528 36 N N 1.217 119.939 118.700 0.036 0.000 2.268 36 N HA 0.041 5.236 4.740 0.759 0.000 0.256 36 N C -0.999 174.662 175.510 0.252 0.000 1.090 36 N CA 0.856 54.092 53.050 0.309 0.000 0.806 36 N CB 2.136 40.787 38.487 0.274 0.000 1.644 36 N HN 0.151 8.537 8.380 0.009 0.000 0.544 37 A N 1.529 124.453 122.820 0.174 0.000 2.328 37 A HA 0.760 5.605 4.320 0.411 -0.279 0.284 37 A C -1.356 176.506 177.584 0.463 0.000 1.160 37 A CA -0.935 51.320 52.037 0.364 0.000 0.818 37 A CB 1.146 20.252 19.000 0.176 0.000 1.087 37 A HN -0.182 8.034 8.150 0.110 0.000 0.504 38 V N -2.710 117.423 119.914 0.365 0.000 3.120 38 V HA 0.771 5.026 4.120 -0.029 -0.152 0.303 38 V C -2.027 173.840 176.094 -0.378 0.000 1.238 38 V CA -2.843 59.433 62.300 -0.040 0.000 1.008 38 V CB 4.345 36.104 31.823 -0.107 0.000 1.064 38 V HN -0.395 8.045 8.190 0.417 0.000 0.434 39 K N 3.395 123.418 120.400 -0.628 0.000 2.183 39 K HA 0.166 4.036 4.320 -0.749 0.000 0.272 39 K C -1.367 175.071 176.600 -0.269 0.000 1.113 39 K CA -1.546 54.366 56.287 -0.626 0.000 0.949 39 K CB -1.125 30.962 32.500 -0.689 0.000 1.365 39 K HN -0.048 7.807 8.250 -0.546 0.068 0.420 40 V N 6.530 126.362 119.914 -0.137 0.000 2.743 40 V HA 0.134 4.421 4.120 -0.000 -0.168 0.301 40 V C -1.468 174.647 176.094 0.034 0.000 1.057 40 V CA -1.080 61.223 62.300 0.004 0.000 1.006 40 V CB 2.827 34.727 31.823 0.128 0.000 1.024 40 V HN -0.277 7.831 8.190 -0.138 0.000 0.473 41 R N 3.292 123.850 120.500 0.098 0.000 2.795 41 R HA 0.391 4.841 4.340 0.184 0.000 0.275 41 R C -2.441 174.045 176.300 0.310 0.000 0.981 41 R CA -1.145 55.053 56.100 0.163 0.000 0.917 41 R CB 4.276 34.614 30.300 0.063 0.000 1.202 41 R HN -0.121 8.206 8.270 0.096 0.000 0.469 42 H N -0.455 118.687 119.070 0.121 0.000 3.181 42 H HA 0.860 5.797 4.556 0.197 -0.263 0.331 42 H C -1.777 173.644 175.328 0.155 0.000 0.988 42 H CA -1.965 54.191 56.048 0.178 0.000 1.449 42 H CB 2.245 32.156 29.762 0.249 0.000 1.749 42 H HN 0.243 8.829 8.280 0.510 0.000 0.501 43 I N 5.758 126.353 120.570 0.042 0.000 2.321 43 I HA 0.168 4.268 4.170 -0.116 0.000 0.291 43 I C -2.221 173.962 176.117 0.109 0.000 0.998 43 I CA -1.543 59.759 61.300 0.003 0.000 1.227 43 I CB 2.617 40.663 38.000 0.076 0.000 1.368 43 I HN 0.384 8.683 8.210 0.147 0.000 0.466 44 L N 8.092 129.369 121.223 0.091 0.000 2.346 44 L HA 0.743 5.403 4.340 0.274 -0.155 0.274 44 L C -1.502 175.468 176.870 0.167 0.000 1.007 44 L CA -1.736 53.223 54.840 0.198 0.000 0.818 44 L CB 3.719 45.900 42.059 0.204 0.000 1.284 44 L HN 0.235 8.316 8.230 0.006 0.153 0.424 45 C N 3.811 123.231 119.300 0.200 0.000 2.369 45 C HA 0.330 4.882 4.460 0.154 0.000 0.322 45 C C 0.148 175.352 174.990 0.357 0.000 1.258 45 C CA -2.082 57.066 59.018 0.217 0.000 1.487 45 C CB 2.715 30.554 27.740 0.165 0.000 2.165 45 C HN 0.512 8.866 8.230 0.207 0.000 0.483 46 E N 5.229 125.547 120.200 0.195 0.000 2.122 46 E HA -0.251 4.140 4.350 0.067 0.000 0.190 46 E C -0.008 176.535 176.600 -0.095 0.000 0.977 46 E CA 2.961 59.401 56.400 0.066 0.000 0.820 46 E CB 0.299 30.027 29.700 0.047 0.000 0.770 46 E HN 0.581 9.026 8.360 0.142 0.000 0.462 47 K N -2.407 117.993 120.400 -0.000 0.000 2.426 47 K HA -0.081 4.155 4.320 -0.139 0.000 0.193 47 K C -0.843 175.796 176.600 0.064 0.000 1.028 47 K CA 0.379 56.635 56.287 -0.052 0.000 1.047 47 K CB -0.210 32.279 32.500 -0.020 0.000 0.821 47 K HN -0.109 8.174 8.250 0.056 0.000 0.513 48 H N -6.071 112.996 119.070 -0.006 0.000 3.010 48 H HA -0.200 4.395 4.556 0.065 0.000 0.272 48 H C 0.584 175.914 175.328 0.002 0.000 1.151 48 H CA 0.785 56.854 56.048 0.035 0.000 1.159 48 H CB -2.305 27.499 29.762 0.070 0.000 1.295 48 H HN -0.166 8.206 8.280 0.437 0.171 0.344 49 G N -2.373 106.473 108.800 0.078 0.000 2.490 49 G HA2 -0.124 3.846 3.960 0.016 0.000 0.211 49 G HA3 -0.124 3.821 3.960 -0.026 0.000 0.211 49 G C 0.521 175.366 174.900 -0.092 0.000 1.159 49 G CA 0.387 45.483 45.100 -0.007 0.000 0.819 49 G HN 0.080 8.344 8.290 0.071 0.068 0.539 50 K N -0.031 120.264 120.400 -0.175 0.000 2.366 50 K HA -0.068 3.971 4.320 -0.467 0.000 0.198 50 K C 1.439 177.894 176.600 -0.243 0.000 1.044 50 K CA 1.747 57.784 56.287 -0.416 0.000 0.973 50 K CB -0.665 31.410 32.500 -0.708 0.000 0.767 50 K HN -0.151 8.025 8.250 -0.124 0.000 0.475 51 I N 0.498 121.015 120.570 -0.088 0.000 2.300 51 I HA -0.367 3.807 4.170 0.007 0.000 0.252 51 I C 1.231 177.336 176.117 -0.021 0.000 1.119 51 I CA 2.670 63.954 61.300 -0.026 0.000 1.384 51 I CB -0.196 37.786 38.000 -0.030 0.000 1.062 51 I HN -0.073 8.069 8.210 -0.050 0.038 0.426 52 M N -2.175 117.402 119.600 -0.038 0.000 2.216 52 M HA -0.298 4.176 4.480 -0.011 0.000 0.264 52 M C 1.699 177.995 176.300 -0.007 0.000 1.080 52 M CA 3.120 58.408 55.300 -0.020 0.000 1.153 52 M CB -0.574 32.013 32.600 -0.022 0.000 1.356 52 M HN -0.765 7.478 8.290 -0.052 0.016 0.432 53 E N 0.279 120.449 120.200 -0.050 0.000 2.219 53 E HA -0.388 3.989 4.350 0.045 0.000 0.198 53 E C 2.340 179.067 176.600 0.212 0.000 0.998 53 E CA 3.189 59.600 56.400 0.018 0.000 0.818 53 E CB -0.082 29.498 29.700 -0.199 0.000 0.741 53 E HN -0.374 7.858 8.360 -0.109 0.062 0.477 54 A N -2.060 120.879 122.820 0.198 0.000 2.016 54 A HA -0.181 4.428 4.320 0.483 0.000 0.217 54 A C 1.545 179.202 177.584 0.122 0.000 1.162 54 A CA 3.046 55.273 52.037 0.316 0.000 0.662 54 A CB -0.360 18.798 19.000 0.264 0.000 0.812 54 A HN 0.954 8.949 8.150 0.028 0.172 0.450 55 M N -1.346 118.294 119.600 0.067 0.000 2.193 55 M HA -0.314 4.190 4.480 0.040 0.000 0.265 55 M C 2.302 178.609 176.300 0.012 0.000 1.071 55 M CA 3.603 58.922 55.300 0.032 0.000 1.140 55 M CB 0.061 32.667 32.600 0.010 0.000 1.369 55 M HN -0.464 7.682 8.290 0.054 0.176 0.423 56 E N 0.150 120.357 120.200 0.011 0.000 2.006 56 E HA -0.386 3.955 4.350 -0.014 0.000 0.192 56 E C 2.245 178.818 176.600 -0.046 0.000 0.993 56 E CA 3.355 59.749 56.400 -0.010 0.000 0.808 56 E CB 0.103 29.805 29.700 0.002 0.000 0.764 56 E HN 0.621 8.877 8.360 0.024 0.118 0.449 57 K N -1.079 119.298 120.400 -0.038 0.000 2.001 57 K HA -0.337 3.902 4.320 -0.134 0.000 0.223 57 K C 2.483 178.895 176.600 -0.313 0.000 1.055 57 K CA 3.474 59.676 56.287 -0.141 0.000 0.965 57 K CB -0.281 32.158 32.500 -0.102 0.000 0.730 57 K HN -0.409 7.857 8.250 0.026 0.000 0.449 58 L N -3.285 117.736 121.223 -0.337 0.000 2.103 58 L HA -0.368 3.037 4.340 -1.558 0.000 0.215 58 L C 2.227 178.949 176.870 -0.247 0.000 1.080 58 L CA 3.618 58.137 54.840 -0.535 0.000 0.764 58 L CB -0.329 41.741 42.059 0.019 0.000 0.890 58 L HN -0.455 7.668 8.230 -0.179 0.000 0.435 59 K N -2.547 117.792 120.400 -0.102 0.000 1.997 59 K HA -0.239 4.101 4.320 0.034 0.000 0.212 59 K C 1.413 177.980 176.600 -0.054 0.000 1.033 59 K CA 1.895 58.166 56.287 -0.026 0.000 0.950 59 K CB -0.002 32.489 32.500 -0.015 0.000 0.751 59 K HN -0.542 7.522 8.250 -0.092 0.131 0.444 60 S N -2.674 112.985 115.700 -0.068 0.000 2.409 60 S HA -0.257 4.192 4.470 -0.036 0.000 0.237 60 S C 1.305 175.858 174.600 -0.079 0.000 1.060 60 S CA 1.793 59.957 58.200 -0.061 0.000 1.052 60 S CB 0.495 63.657 63.200 -0.063 0.000 0.871 60 S HN -0.022 8.161 8.310 -0.064 0.089 0.465 61 G N -1.617 107.084 108.800 -0.165 0.000 2.189 61 G HA2 -0.282 3.539 3.960 -0.232 0.000 0.113 61 G HA3 -0.282 3.638 3.960 -0.068 0.000 0.113 61 G C -1.291 173.470 174.900 -0.231 0.000 1.038 61 G CA -0.489 44.505 45.100 -0.177 0.000 0.704 61 G HN 0.030 8.165 8.290 -0.230 0.017 0.490 62 M N -0.208 119.209 119.600 -0.306 0.000 1.981 62 M HA -0.042 4.345 4.480 -0.154 0.000 0.168 62 M C -0.940 175.179 176.300 -0.301 0.000 1.029 62 M CA 0.262 55.419 55.300 -0.238 0.000 1.327 62 M CB 1.054 33.535 32.600 -0.200 0.000 0.947 62 M HN -0.294 7.684 8.290 -0.341 0.108 0.663 63 R N -1.219 119.134 120.500 -0.244 0.000 2.449 63 R HA -0.154 4.122 4.340 -0.107 0.000 0.296 63 R C 1.314 177.468 176.300 -0.243 0.000 1.047 63 R CA 0.839 56.824 56.100 -0.191 0.000 1.018 63 R CB -0.168 30.023 30.300 -0.182 0.000 0.962 63 R HN 0.061 8.203 8.270 -0.213 0.000 0.428 64 F N 3.495 123.396 119.950 -0.082 0.000 2.446 64 F HA -0.158 4.326 4.527 -0.073 0.000 0.292 64 F C 1.354 177.104 175.800 -0.083 0.000 1.096 64 F CA 2.413 60.370 58.000 -0.072 0.000 1.438 64 F CB 0.713 39.684 39.000 -0.048 0.000 1.107 64 F HN 0.529 8.901 8.300 0.120 0.000 0.546 65 N N -0.397 118.370 118.700 0.112 0.000 2.402 65 N HA -0.052 4.717 4.740 0.048 0.000 0.174 65 N C 1.394 176.879 175.510 -0.041 0.000 1.027 65 N CA 2.833 55.903 53.050 0.035 0.000 0.891 65 N CB -0.531 37.974 38.487 0.030 0.000 1.016 65 N HN 0.192 8.636 8.380 0.108 0.000 0.439 66 E N -1.210 118.933 120.200 -0.094 0.000 2.028 66 E HA -0.262 4.023 4.350 -0.107 0.000 0.191 66 E C 1.920 178.332 176.600 -0.312 0.000 0.988 66 E CA 3.392 59.694 56.400 -0.164 0.000 0.799 66 E CB -0.349 29.246 29.700 -0.175 0.000 0.755 66 E HN 0.402 8.715 8.360 -0.078 0.000 0.447 67 V N -2.988 116.633 119.914 -0.489 0.000 2.255 67 V HA -0.396 2.597 4.120 -1.879 0.000 0.247 67 V C 1.459 177.403 176.094 -0.250 0.000 1.051 67 V CA 3.516 65.290 62.300 -0.877 0.000 1.018 67 V CB -1.107 30.309 31.823 -0.679 0.000 0.641 67 V HN -0.825 7.134 8.190 -0.386 0.000 0.445 68 A N -0.891 121.874 122.820 -0.090 0.000 1.917 68 A HA -0.524 3.817 4.320 0.034 0.000 0.219 68 A C 1.604 179.180 177.584 -0.013 0.000 1.182 68 A CA 2.877 54.915 52.037 0.002 0.000 0.633 68 A CB -0.936 18.085 19.000 0.036 0.000 0.819 68 A HN -0.723 7.374 8.150 -0.089 0.000 0.448 69 A N -1.787 121.012 122.820 -0.035 0.000 1.837 69 A HA -0.350 3.967 4.320 -0.005 0.000 0.216 69 A C 2.835 180.434 177.584 0.026 0.000 1.210 69 A CA 2.951 54.981 52.037 -0.012 0.000 0.632 69 A CB -0.880 18.104 19.000 -0.028 0.000 0.843 69 A HN 0.390 8.279 8.150 -0.065 0.222 0.448 70 Q N -2.217 117.620 119.800 0.062 0.000 2.226 70 Q HA -0.059 4.344 4.340 0.106 0.000 0.199 70 Q C 2.654 178.823 176.000 0.281 0.000 0.945 70 Q CA 2.050 57.950 55.803 0.160 0.000 0.861 70 Q CB 0.081 28.938 28.738 0.199 0.000 0.953 70 Q HN -0.324 7.949 8.270 0.005 0.000 0.490 71 Y N 1.067 121.371 120.300 0.007 0.000 2.283 71 Y HA -0.363 4.201 4.550 0.024 0.000 0.285 71 Y C 1.940 177.848 175.900 0.013 0.000 1.176 71 Y CA 1.511 59.620 58.100 0.014 0.000 1.229 71 Y CB -1.365 37.099 38.460 0.006 0.000 0.975 71 Y HN 0.441 8.926 8.280 0.455 0.068 0.537 72 S N -2.253 113.541 115.700 0.158 0.000 2.603 72 S HA -0.211 4.239 4.470 0.040 0.044 0.229 72 S C 0.857 175.475 174.600 0.031 0.000 0.972 72 S CA 1.434 59.652 58.200 0.030 0.000 0.935 72 S CB -0.376 62.768 63.200 -0.092 0.000 0.769 72 S HN -0.597 7.775 8.310 0.152 0.029 0.536 73 E N 1.809 122.057 120.200 0.080 0.000 2.113 73 E HA -0.325 4.076 4.350 0.081 -0.002 0.203 73 E C -1.713 174.920 176.600 0.056 0.000 1.346 73 E CA 1.581 58.030 56.400 0.081 0.000 0.708 73 E CB -1.878 27.888 29.700 0.109 0.000 1.085 73 E HN 0.501 8.680 8.360 0.118 0.252 0.338 74 D N -2.737 117.669 120.400 0.010 0.000 2.242 74 D HA -0.043 4.598 4.640 0.002 0.000 0.153 74 D C -1.716 174.565 176.300 -0.031 0.000 0.952 74 D CA 0.404 54.397 54.000 -0.011 0.000 1.009 74 D CB 1.490 42.277 40.800 -0.020 0.000 4.090 74 D HN -0.728 7.634 8.370 0.002 0.009 0.505 75 K N 3.466 123.878 120.400 0.020 0.000 3.010 75 K HA -0.499 3.852 4.320 0.052 0.000 0.255 75 K C -1.015 175.595 176.600 0.017 0.000 0.929 75 K CA 0.958 57.284 56.287 0.066 0.000 0.687 75 K CB -0.957 31.667 32.500 0.206 0.000 1.304 75 K HN 0.512 8.772 8.250 0.016 0.000 0.479 76 A N -5.467 117.334 122.820 -0.031 0.000 6.022 76 A HA -0.464 4.136 4.320 -0.032 -0.300 0.308 76 A C -0.150 177.356 177.584 -0.129 0.000 1.896 76 A CA 1.883 53.893 52.037 -0.045 0.000 0.781 76 A CB -0.300 18.699 19.000 -0.001 0.000 1.249 76 A HN -0.030 8.088 8.150 -0.015 0.023 0.403 77 R N -2.379 118.089 120.500 -0.054 0.000 3.296 77 R HA 0.115 4.390 4.340 -0.109 0.000 0.114 77 R C 1.668 177.995 176.300 0.045 0.000 1.534 77 R CA 0.606 56.683 56.100 -0.038 0.000 1.220 77 R CB 0.905 31.191 30.300 -0.024 0.000 1.141 77 R HN 0.209 8.430 8.270 -0.015 0.040 0.426 78 Q N -0.126 119.699 119.800 0.042 0.000 2.014 78 Q HA -0.253 4.087 4.340 -0.001 0.000 0.207 78 Q C 1.921 177.931 176.000 0.016 0.000 0.993 78 Q CA 2.611 58.424 55.803 0.016 0.000 0.850 78 Q CB -0.548 28.199 28.738 0.014 0.000 0.916 78 Q HN 0.423 8.727 8.270 0.056 0.000 0.417 79 G N -3.194 105.618 108.800 0.021 0.000 2.499 79 G HA2 -0.193 3.773 3.960 0.011 0.000 0.221 79 G HA3 -0.193 3.777 3.960 0.016 0.000 0.221 79 G C 0.071 174.989 174.900 0.029 0.000 1.109 79 G CA 0.888 45.999 45.100 0.018 0.000 0.749 79 G HN 0.292 8.597 8.290 0.026 0.000 0.568 80 G N 0.280 109.110 108.800 0.050 0.000 2.437 80 G HA2 -0.162 3.843 3.960 0.075 0.000 0.212 80 G HA3 -0.162 4.012 3.960 0.145 -0.128 0.212 80 G C -0.474 174.480 174.900 0.089 0.000 1.174 80 G CA -0.496 44.659 45.100 0.093 0.000 0.811 80 G HN -0.491 7.704 8.290 0.045 0.122 0.537 81 D N 0.188 120.642 120.400 0.091 0.000 3.163 81 D HA -0.410 4.262 4.640 0.053 0.000 0.207 81 D C 0.165 176.481 176.300 0.027 0.000 1.209 81 D CA 0.882 54.909 54.000 0.045 0.000 0.905 81 D CB -0.647 40.147 40.800 -0.011 0.000 0.832 81 D HN 0.360 8.570 8.370 0.095 0.218 0.387 82 L N 0.215 121.457 121.223 0.031 0.000 2.230 82 L HA -0.416 3.871 4.340 -0.088 0.000 0.217 82 L C 0.410 177.260 176.870 -0.034 0.000 1.090 82 L CA 2.181 56.984 54.840 -0.062 0.000 0.771 82 L CB 0.156 42.137 42.059 -0.130 0.000 0.892 82 L HN 0.408 8.705 8.230 0.112 0.000 0.438 83 G N -4.473 104.299 108.800 -0.047 0.000 2.728 83 G HA2 -0.253 3.714 3.960 -0.126 0.000 0.294 83 G HA3 -0.253 3.716 3.960 0.015 0.000 0.294 83 G C -1.483 173.393 174.900 -0.041 0.000 1.342 83 G CA -1.048 44.020 45.100 -0.054 0.000 0.866 83 G HN -0.810 7.548 8.290 -0.058 -0.103 0.534 84 W N 0.162 121.467 121.300 0.009 0.000 2.391 84 W HA -0.350 4.480 4.660 0.019 -0.158 0.339 84 W C -0.184 176.353 176.519 0.029 0.000 1.252 84 W CA 1.125 58.480 57.345 0.017 0.000 1.304 84 W CB 0.472 29.937 29.460 0.009 0.000 1.179 84 W HN 0.083 8.353 8.180 0.150 0.000 0.567 85 M N 3.610 123.416 119.600 0.343 0.000 2.446 85 M HA 0.394 4.987 4.480 0.188 0.000 0.294 85 M C -1.497 174.994 176.300 0.318 0.000 1.158 85 M CA -1.490 53.959 55.300 0.248 0.000 0.899 85 M CB 4.476 37.191 32.600 0.192 0.000 1.687 85 M HN -0.073 8.457 8.290 0.401 0.000 0.455 86 T N -0.592 114.109 114.554 0.245 0.000 2.885 86 T HA 0.414 5.192 4.350 0.414 -0.179 0.285 86 T C -0.028 174.786 174.700 0.189 0.000 1.019 86 T CA -2.131 60.137 62.100 0.279 0.000 1.010 86 T CB 2.069 71.034 68.868 0.162 0.000 1.022 86 T HN 0.118 8.458 8.240 0.166 0.000 0.466 87 R N 4.403 125.014 120.500 0.185 0.000 3.491 87 R HA -0.307 3.803 4.340 -0.383 0.000 0.186 87 R C -0.433 175.817 176.300 -0.084 0.000 1.737 87 R CA 1.438 57.412 56.100 -0.210 0.000 1.218 87 R CB -1.596 28.460 30.300 -0.407 0.000 1.301 87 R HN 0.644 9.199 8.270 0.474 0.000 0.703 88 G N 0.561 109.330 108.800 -0.052 0.000 2.625 88 G HA2 0.212 4.148 3.960 -0.040 0.000 0.215 88 G HA3 0.212 4.166 3.960 -0.011 0.000 0.215 88 G C 0.068 174.942 174.900 -0.045 0.000 1.465 88 G CA 0.993 46.072 45.100 -0.034 0.000 0.567 88 G HN 0.364 8.590 8.290 -0.045 0.037 1.088 89 S N 0.363 116.036 115.700 -0.044 0.000 2.540 89 S HA 0.183 4.620 4.470 -0.054 0.000 0.218 89 S C 0.688 175.230 174.600 -0.096 0.000 0.977 89 S CA 0.007 58.171 58.200 -0.060 0.000 0.918 89 S CB 0.673 63.843 63.200 -0.050 0.000 0.806 89 S HN -0.295 7.998 8.310 -0.029 0.000 0.496 90 M N 0.293 119.831 119.600 -0.105 0.000 1.664 90 M HA -0.149 4.195 4.480 -0.227 0.000 0.122 90 M C -0.544 175.678 176.300 -0.130 0.000 1.115 90 M CA 1.150 56.359 55.300 -0.152 0.000 0.619 90 M CB 0.720 33.254 32.600 -0.110 0.000 0.866 90 M HN -0.327 7.855 8.290 -0.086 0.056 0.335 91 V N -3.122 116.736 119.914 -0.094 0.000 3.352 91 V HA 0.229 4.327 4.120 -0.037 0.000 0.299 91 V C 0.171 176.284 176.094 0.032 0.000 1.228 91 V CA -1.329 60.961 62.300 -0.017 0.000 1.017 91 V CB 1.169 33.008 31.823 0.026 0.000 1.237 91 V HN -0.332 7.813 8.190 -0.076 0.000 0.472 92 G N -0.495 108.342 108.800 0.062 0.000 2.572 92 G HA2 0.238 4.206 3.960 0.014 0.000 0.214 92 G HA3 0.238 4.228 3.960 0.051 0.000 0.214 92 G C -0.865 174.089 174.900 0.090 0.000 1.246 92 G CA 1.525 46.657 45.100 0.052 0.000 0.835 92 G HN 0.448 8.782 8.290 0.073 0.000 0.551 93 P HA -0.172 4.306 4.420 0.097 0.000 0.215 93 P C 1.190 178.601 177.300 0.185 0.000 1.157 93 P CA 2.214 65.396 63.100 0.137 0.000 0.863 93 P CB -0.230 31.562 31.700 0.154 0.000 0.787 94 F N -2.712 117.300 119.950 0.104 0.000 2.141 94 F HA -0.383 4.280 4.527 0.227 0.000 0.300 94 F C 1.016 176.881 175.800 0.108 0.000 1.079 94 F CA 3.370 61.450 58.000 0.133 0.000 1.264 94 F CB -0.217 38.821 39.000 0.064 0.000 1.011 94 F HN -0.206 8.325 8.300 0.385 0.000 0.487 95 Q N -1.604 118.361 119.800 0.274 0.000 2.200 95 Q HA -0.259 4.250 4.340 0.283 0.000 0.197 95 Q C 2.180 178.252 176.000 0.120 0.000 0.953 95 Q CA 2.461 58.343 55.803 0.132 0.000 0.851 95 Q CB 0.430 29.061 28.738 -0.178 0.000 0.938 95 Q HN -0.755 7.645 8.270 0.239 0.013 0.488 96 E N -0.858 119.385 120.200 0.073 0.000 2.236 96 E HA -0.357 4.035 4.350 0.069 0.000 0.205 96 E C 1.288 177.948 176.600 0.100 0.000 1.028 96 E CA 2.701 59.147 56.400 0.077 0.000 0.827 96 E CB -0.024 29.711 29.700 0.058 0.000 0.735 96 E HN -0.086 8.312 8.360 0.062 0.000 0.470 97 A N -2.794 120.082 122.820 0.093 0.000 1.974 97 A HA 0.046 4.402 4.320 0.060 0.000 0.219 97 A C 0.954 178.603 177.584 0.109 0.000 1.479 97 A CA 1.360 53.438 52.037 0.067 0.000 0.615 97 A CB 0.069 19.069 19.000 0.001 0.000 1.130 97 A HN -0.472 7.694 8.150 0.091 0.039 0.497 98 A N -0.297 122.584 122.820 0.101 0.000 1.873 98 A HA -0.409 3.948 4.320 0.062 0.000 0.219 98 A C 2.567 180.264 177.584 0.189 0.000 1.269 98 A CA 2.807 54.920 52.037 0.126 0.000 0.671 98 A CB -0.940 18.159 19.000 0.164 0.000 0.842 98 A HN 0.007 8.185 8.150 0.046 0.000 0.460 99 F N -0.191 119.795 119.950 0.061 0.000 2.024 99 F HA -0.487 4.082 4.527 0.069 0.000 0.296 99 F C 1.451 177.284 175.800 0.055 0.000 1.137 99 F CA 3.482 61.521 58.000 0.066 0.000 1.200 99 F CB -0.442 38.603 39.000 0.075 0.000 0.954 99 F HN -0.802 7.870 8.300 0.620 0.000 0.497 100 A N -3.279 119.700 122.820 0.265 0.000 2.125 100 A HA -0.162 4.243 4.320 0.141 0.000 0.219 100 A C 0.117 177.767 177.584 0.111 0.000 1.156 100 A CA 1.071 53.199 52.037 0.151 0.000 0.671 100 A CB 0.130 19.206 19.000 0.126 0.000 0.794 100 A HN -0.566 7.772 8.150 0.314 0.000 0.459 101 L N -1.520 119.769 121.223 0.111 0.000 2.375 101 L HA 0.340 4.764 4.340 0.140 0.000 0.268 101 L C -2.276 174.638 176.870 0.073 0.000 1.058 101 L CA -2.948 51.957 54.840 0.108 0.000 0.803 101 L CB 0.664 42.778 42.059 0.092 0.000 1.212 101 L HN -0.070 7.960 8.230 0.130 0.278 0.451 102 P HA -0.019 4.414 4.420 0.021 0.000 0.269 102 P C -1.105 176.177 177.300 -0.031 0.000 1.209 102 P CA -0.577 62.536 63.100 0.022 0.000 0.776 102 P CB 0.015 31.716 31.700 0.002 0.000 0.876 103 V N 1.085 120.968 119.914 -0.052 0.000 3.672 103 V HA -0.413 3.665 4.120 -0.071 0.000 0.301 103 V C 0.146 176.193 176.094 -0.077 0.000 1.123 103 V CA 1.645 63.903 62.300 -0.070 0.000 1.210 103 V CB 0.337 32.115 31.823 -0.075 0.000 1.089 103 V HN 0.133 8.295 8.190 -0.046 0.000 0.491 104 S N -3.396 112.256 115.700 -0.079 0.000 3.832 104 S HA -0.291 4.200 4.470 -0.077 -0.068 0.719 104 S C -0.691 173.869 174.600 -0.065 0.000 1.382 104 S CA 0.800 58.953 58.200 -0.078 0.000 1.406 104 S CB 0.019 63.164 63.200 -0.092 0.000 0.425 104 S HN 0.424 8.570 8.310 -0.084 0.114 0.834 105 G N -1.432 107.335 108.800 -0.054 0.000 3.141 105 G HA2 -0.011 3.915 3.960 -0.057 0.000 0.140 105 G HA3 -0.011 4.224 3.960 -0.034 -0.295 0.140 105 G C -1.196 173.690 174.900 -0.022 0.000 1.162 105 G CA 0.331 45.405 45.100 -0.043 0.000 1.485 105 G HN -0.101 8.158 8.290 -0.051 0.000 0.713 106 M N 1.103 120.706 119.600 0.004 0.000 7.319 106 M HA -0.508 4.010 4.480 0.063 0.000 0.282 106 M C -1.494 174.816 176.300 0.017 0.000 0.480 106 M CA 2.921 58.245 55.300 0.039 0.000 1.311 106 M CB -0.235 32.405 32.600 0.066 0.000 0.421 106 M HN -0.198 8.096 8.290 0.007 0.000 0.421 107 D N -1.971 118.435 120.400 0.010 0.000 3.629 107 D HA 0.097 4.726 4.640 -0.018 0.000 0.306 107 D C -1.898 174.393 176.300 -0.015 0.000 1.431 107 D CA 0.362 54.359 54.000 -0.006 0.000 0.748 107 D CB 0.943 41.747 40.800 0.006 0.000 1.315 107 D HN -0.142 8.238 8.370 0.016 0.000 0.667 108 K N -2.386 117.994 120.400 -0.033 0.000 2.947 108 K HA 0.217 4.511 4.320 -0.043 0.000 0.213 108 K C -2.455 174.088 176.600 -0.096 0.000 2.404 108 K CA 1.429 57.687 56.287 -0.049 0.000 1.481 108 K CB -0.197 32.285 32.500 -0.031 0.000 2.676 108 K HN -0.528 7.699 8.250 -0.039 0.000 0.516 109 P HA 0.036 4.344 4.420 -0.187 0.000 0.313 109 P C -0.069 177.098 177.300 -0.221 0.000 1.332 109 P CA -0.096 62.909 63.100 -0.159 0.000 0.777 109 P CB 0.304 31.936 31.700 -0.113 0.000 1.599 110 V N -2.702 117.066 119.914 -0.243 0.000 1.417 110 V HA -0.486 3.505 4.120 -0.216 0.000 0.104 110 V C -0.106 175.756 176.094 -0.386 0.000 1.796 110 V CA 2.062 64.222 62.300 -0.233 0.000 2.527 110 V CB -0.014 31.754 31.823 -0.092 0.000 0.909 110 V HN -0.129 7.935 8.190 -0.210 0.000 0.284 111 F N -3.293 116.640 119.950 -0.028 0.000 2.268 111 F HA 0.125 4.637 4.527 -0.025 0.000 0.262 111 F C 0.922 176.699 175.800 -0.038 0.000 0.910 111 F CA 0.964 58.947 58.000 -0.028 0.000 1.142 111 F CB 0.313 39.299 39.000 -0.022 0.000 1.229 111 F HN 0.150 8.509 8.300 0.099 0.000 0.781 112 T N 0.831 115.497 114.554 0.185 0.000 2.914 112 T HA -0.138 4.242 4.350 0.050 0.000 0.412 112 T C -0.257 174.444 174.700 0.001 0.000 1.085 112 T CA 0.990 63.123 62.100 0.056 0.000 1.115 112 T CB 0.411 69.288 68.868 0.015 0.000 1.248 112 T HN -0.324 8.047 8.240 0.220 0.000 0.513 113 D N 0.152 120.519 120.400 -0.055 0.000 2.175 113 D HA 0.266 4.868 4.640 -0.063 0.000 0.248 113 D C -0.794 175.432 176.300 -0.123 0.000 1.047 113 D CA -1.730 52.217 54.000 -0.089 0.000 0.883 113 D CB 0.167 40.891 40.800 -0.127 0.000 1.180 113 D HN 0.090 8.418 8.370 -0.070 0.000 0.438 114 P HA 0.033 4.388 4.420 -0.110 0.000 0.214 114 P C -2.114 175.068 177.300 -0.197 0.000 1.163 114 P CA 1.839 64.868 63.100 -0.117 0.000 0.883 114 P CB -0.943 30.719 31.700 -0.064 0.000 0.788 115 P HA -0.071 4.278 4.420 -0.198 -0.048 0.245 115 P C -0.933 176.138 177.300 -0.381 0.000 1.670 115 P CA -0.258 62.694 63.100 -0.247 0.000 1.146 115 P CB -1.599 29.970 31.700 -0.218 0.000 1.954 116 V N -3.389 116.215 119.914 -0.516 0.000 2.743 116 V HA 0.293 4.200 4.120 -0.355 0.000 0.301 116 V C -1.144 174.759 176.094 -0.318 0.000 1.057 116 V CA -2.079 59.944 62.300 -0.461 0.000 1.006 116 V CB 2.156 33.696 31.823 -0.471 0.000 1.024 116 V HN 0.445 8.135 8.190 -0.648 0.111 0.473 117 K N 4.623 125.032 120.400 0.015 0.000 2.138 117 K HA 0.714 5.643 4.320 0.501 -0.308 0.263 117 K C -0.204 176.581 176.600 0.308 0.000 0.965 117 K CA -0.947 55.548 56.287 0.347 0.000 0.868 117 K CB 1.805 34.596 32.500 0.486 0.000 1.083 117 K HN 0.223 8.436 8.250 -0.061 0.000 0.443 118 T N 2.036 116.831 114.554 0.401 0.000 3.168 118 T HA 0.186 4.699 4.350 0.272 0.000 0.261 118 T C -0.302 174.562 174.700 0.274 0.000 0.931 118 T CA 0.392 62.698 62.100 0.343 0.000 0.949 118 T CB 1.602 70.759 68.868 0.482 0.000 1.229 118 T HN 0.434 8.948 8.240 0.457 0.000 0.504 119 K N -1.360 119.220 120.400 0.300 0.000 2.325 119 K HA 0.022 4.445 4.320 0.172 0.000 0.139 119 K C -0.648 176.103 176.600 0.252 0.000 2.050 119 K CA 0.663 57.095 56.287 0.241 0.000 1.231 119 K CB 0.655 33.305 32.500 0.249 0.000 2.204 119 K HN -0.276 8.193 8.250 0.366 0.000 0.512 120 F N 0.137 120.161 119.950 0.124 0.000 2.243 120 F HA 0.014 4.576 4.527 0.059 0.000 0.287 120 F C 0.098 175.952 175.800 0.091 0.000 1.067 120 F CA 0.978 59.033 58.000 0.092 0.000 1.304 120 F CB 1.491 40.551 39.000 0.099 0.000 1.087 120 F HN 0.078 8.681 8.300 0.506 0.000 0.513 121 G N -4.769 104.249 108.800 0.363 0.000 2.450 121 G HA2 0.148 4.116 3.960 0.013 0.000 0.273 121 G HA3 0.148 4.249 3.960 0.236 0.000 0.273 121 G C -2.387 172.736 174.900 0.371 0.000 1.221 121 G CA -0.312 44.914 45.100 0.210 0.000 0.900 121 G HN -0.573 8.007 8.290 0.483 0.000 0.483 122 Y N 0.110 120.529 120.300 0.197 0.000 2.313 122 Y HA 0.445 5.041 4.550 -0.075 -0.090 0.332 122 Y C -0.702 175.194 175.900 -0.006 0.000 1.071 122 Y CA -2.970 55.068 58.100 -0.104 0.000 1.169 122 Y CB 0.723 38.857 38.460 -0.543 0.000 1.192 122 Y HN 0.324 8.643 8.280 0.065 0.000 0.487 123 H N -2.519 116.629 119.070 0.130 0.000 2.961 123 H HA 0.811 5.538 4.556 0.072 -0.127 0.371 123 H C -1.276 174.062 175.328 0.017 0.000 1.190 123 H CA -2.415 53.682 56.048 0.082 0.000 1.138 123 H CB 3.400 33.251 29.762 0.148 0.000 1.816 123 H HN 0.793 8.779 8.280 -0.429 0.037 0.551 124 I N 0.548 121.165 120.570 0.080 0.000 2.395 124 I HA 0.147 4.381 4.170 -0.087 -0.117 0.289 124 I C -0.631 175.543 176.117 0.096 0.000 1.023 124 I CA -0.200 61.108 61.300 0.014 0.000 1.350 124 I CB 0.944 38.968 38.000 0.040 0.000 1.409 124 I HN 0.975 9.153 8.210 0.142 0.117 0.507 125 I N 7.842 128.419 120.570 0.012 0.000 2.362 125 I HA 0.528 4.994 4.170 0.131 -0.218 0.289 125 I C -1.256 174.871 176.117 0.017 0.000 0.994 125 I CA -1.533 59.789 61.300 0.037 0.000 1.158 125 I CB 2.625 40.572 38.000 -0.087 0.000 1.315 125 I HN -0.007 8.163 8.210 -0.068 0.000 0.451 126 M N 8.599 128.223 119.600 0.039 0.000 2.046 126 M HA 0.505 4.960 4.480 -0.019 0.014 0.309 126 M C -2.465 173.820 176.300 -0.025 0.000 0.935 126 M CA -1.001 54.297 55.300 -0.003 0.000 0.915 126 M CB 2.047 34.647 32.600 -0.000 0.000 1.474 126 M HN 0.043 8.382 8.290 0.082 0.000 0.415 127 V N 6.940 126.827 119.914 -0.045 0.000 2.785 127 V HA 0.068 4.226 4.120 -0.080 -0.087 0.300 127 V C -0.508 175.510 176.094 -0.127 0.000 1.062 127 V CA -0.366 61.886 62.300 -0.080 0.000 1.029 127 V CB 1.488 33.271 31.823 -0.066 0.000 1.024 127 V HN 0.486 8.600 8.190 -0.043 0.051 0.477 128 E N 5.986 126.069 120.200 -0.196 0.000 2.768 128 E HA 0.148 4.409 4.350 -0.149 0.000 0.290 128 E C -1.346 175.095 176.600 -0.264 0.000 1.100 128 E CA -0.604 55.673 56.400 -0.204 0.000 0.768 128 E CB 1.629 31.202 29.700 -0.211 0.000 1.501 128 E HN 0.065 8.250 8.360 -0.247 0.027 0.384 129 G N 2.211 110.912 108.800 -0.164 0.000 3.307 129 G HA2 -0.298 3.662 3.960 0.000 0.000 0.686 129 G HA3 -0.298 3.624 3.960 -0.064 0.000 0.686 129 G C -2.217 172.683 174.900 0.001 0.000 0.983 129 G CA -0.036 45.023 45.100 -0.068 0.000 0.804 129 G HN -0.131 8.085 8.290 -0.124 0.000 0.531 130 R N -0.742 119.853 120.500 0.158 0.000 2.869 130 R HA 0.934 5.686 4.340 0.598 -0.053 0.263 130 R C -1.247 175.186 176.300 0.222 0.000 1.066 130 R CA -1.906 54.360 56.100 0.276 0.000 0.960 130 R CB 3.261 33.579 30.300 0.030 0.000 1.221 130 R HN 0.006 8.339 8.270 0.106 0.000 0.474 131 K N 0.000 120.483 120.400 0.139 0.000 2.780 131 K HA 0.000 4.339 4.320 0.031 0.000 0.191 131 K CA 0.000 56.304 56.287 0.029 0.000 0.838 131 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 131 K HN 0.000 8.345 8.250 0.159 0.000 0.543