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 1eq3_1_A DATA FIRST_RESID 36 DATA SEQUENCE NAVKVRHILC EKHGKIMEAM EKLKSGMRFN EVAAQYSEDK ARQGGDLGWM DATA SEQUENCE TRGSMVGPFQ EAAFALPVSG MDKPVFTDPP VKTKFGYHII MVEGRK 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 36 N HA 0.000 4.823 4.740 0.139 0.000 0.220 36 N C 0.000 175.653 175.510 0.239 0.000 1.280 36 N CA 0.000 53.135 53.050 0.142 0.000 0.885 36 N CB 0.000 38.549 38.487 0.103 0.000 1.341 37 A N -1.568 121.420 122.820 0.280 0.000 2.437 37 A HA 0.627 5.310 4.320 0.392 -0.128 0.292 37 A C -2.458 175.295 177.584 0.282 0.000 1.173 37 A CA -1.941 50.310 52.037 0.356 0.000 0.785 37 A CB 3.066 22.319 19.000 0.422 0.000 1.351 37 A HN -0.486 7.822 8.150 0.264 0.000 0.431 38 V N -2.484 117.433 119.914 0.005 0.000 2.962 38 V HA 0.378 4.338 4.120 -0.267 0.000 0.313 38 V C -2.019 173.788 176.094 -0.478 0.000 1.099 38 V CA -3.141 58.971 62.300 -0.313 0.000 0.971 38 V CB 3.890 35.358 31.823 -0.592 0.000 1.028 38 V HN -0.088 8.081 8.190 0.015 0.030 0.430 39 K N 6.151 126.111 120.400 -0.734 0.000 2.263 39 K HA 0.358 4.457 4.320 -0.672 -0.183 0.272 39 K C -1.240 175.123 176.600 -0.394 0.000 1.033 39 K CA -0.786 55.069 56.287 -0.721 0.000 0.884 39 K CB 0.861 32.763 32.500 -0.996 0.000 1.107 39 K HN -0.074 7.625 8.250 -0.715 0.122 0.460 40 V N 5.587 125.365 119.914 -0.226 0.000 2.487 40 V HA 0.311 4.484 4.120 -0.136 -0.135 0.298 40 V C -1.599 174.529 176.094 0.056 0.000 1.028 40 V CA -0.872 61.376 62.300 -0.086 0.000 0.860 40 V CB 2.768 34.573 31.823 -0.030 0.000 0.991 40 V HN -0.054 8.022 8.190 -0.191 0.000 0.427 41 R N 6.154 126.710 120.500 0.093 0.000 2.371 41 R HA 0.646 5.239 4.340 0.232 -0.114 0.312 41 R C -1.396 175.184 176.300 0.466 0.000 0.980 41 R CA -1.254 54.981 56.100 0.224 0.000 0.867 41 R CB 1.216 31.559 30.300 0.072 0.000 1.163 41 R HN 0.726 8.896 8.270 0.023 0.115 0.492 42 H N 1.871 121.166 119.070 0.375 0.000 2.907 42 H HA 1.074 6.123 4.556 0.543 -0.167 0.361 42 H C -2.052 173.445 175.328 0.282 0.000 1.194 42 H CA -2.478 53.828 56.048 0.430 0.000 1.152 42 H CB 4.313 34.370 29.762 0.493 0.000 1.867 42 H HN 0.708 9.242 8.280 0.424 0.000 0.561 43 I N -5.757 114.814 120.570 0.001 0.000 2.433 43 I HA 0.345 4.302 4.170 -0.355 0.000 0.292 43 I C -2.353 173.731 176.117 -0.056 0.000 1.001 43 I CA -1.420 59.771 61.300 -0.181 0.000 1.119 43 I CB 2.755 40.682 38.000 -0.120 0.000 1.289 43 I HN -0.304 8.101 8.210 0.326 0.000 0.438 44 L N 5.614 126.736 121.223 -0.168 0.000 2.307 44 L HA 0.691 4.965 4.340 -0.330 -0.132 0.284 44 L C -1.441 175.176 176.870 -0.421 0.000 1.023 44 L CA -1.300 53.403 54.840 -0.229 0.000 0.810 44 L CB 2.503 44.564 42.059 0.003 0.000 1.231 44 L HN -0.067 8.109 8.230 -0.232 -0.086 0.423 45 C N 4.568 123.363 119.300 -0.841 0.000 3.171 45 C HA 0.371 4.574 4.460 -0.428 0.000 0.308 45 C C -1.755 172.733 174.990 -0.838 0.000 1.334 45 C CA -2.415 56.117 59.018 -0.811 0.000 1.473 45 C CB 3.518 30.578 27.740 -1.133 0.000 1.866 45 C HN 0.341 7.862 8.230 -1.181 0.000 0.465 46 E N 0.984 120.887 120.200 -0.494 0.000 2.392 46 E HA -0.075 4.107 4.350 -0.280 0.000 0.259 46 E C -0.848 175.271 176.600 -0.802 0.000 1.108 46 E CA -0.681 55.475 56.400 -0.407 0.000 0.916 46 E CB 0.804 30.525 29.700 0.036 0.000 0.989 46 E HN 0.212 8.405 8.360 -0.279 0.000 0.432 47 K N 2.151 122.298 120.400 -0.422 0.000 2.349 47 K HA -0.101 4.168 4.320 -0.086 0.000 0.288 47 K C -0.839 175.635 176.600 -0.211 0.000 1.058 47 K CA 0.946 57.078 56.287 -0.259 0.000 0.953 47 K CB -0.116 32.328 32.500 -0.093 0.000 0.997 47 K HN 0.331 8.449 8.250 -0.219 0.000 0.477 48 H N 4.905 123.990 119.070 0.025 0.000 3.440 48 H HA 0.149 4.695 4.556 -0.016 0.000 0.259 48 H C 0.314 175.606 175.328 -0.061 0.000 1.120 48 H CA -0.329 55.704 56.048 -0.025 0.000 1.191 48 H CB 0.548 30.292 29.762 -0.030 0.000 1.537 48 H HN 0.461 8.606 8.280 -0.226 0.000 0.547 49 G N -0.745 108.041 108.800 -0.023 0.000 2.179 49 G HA2 -0.314 3.600 3.960 -0.076 0.000 0.220 49 G HA3 -0.314 3.632 3.960 -0.024 0.000 0.220 49 G C 0.085 174.919 174.900 -0.110 0.000 0.990 49 G CA 0.205 45.269 45.100 -0.060 0.000 0.646 49 G HN 0.263 8.494 8.290 -0.098 0.000 0.517 50 K N -0.590 119.707 120.400 -0.172 0.000 2.504 50 K HA 0.122 4.373 4.320 -0.114 0.000 0.199 50 K C 0.348 176.757 176.600 -0.317 0.000 1.028 50 K CA -0.797 55.375 56.287 -0.192 0.000 1.164 50 K CB -1.049 31.363 32.500 -0.147 0.000 0.877 50 K HN 0.074 8.164 8.250 -0.175 0.054 0.508 51 I N 1.208 121.559 120.570 -0.365 0.000 2.145 51 I HA -0.615 3.220 4.170 -0.557 0.000 0.244 51 I C 1.530 177.530 176.117 -0.194 0.000 1.075 51 I CA 3.655 64.743 61.300 -0.352 0.000 1.332 51 I CB -0.540 37.331 38.000 -0.215 0.000 1.033 51 I HN 0.052 7.976 8.210 -0.308 0.102 0.410 52 M N -3.371 116.152 119.600 -0.129 0.000 2.175 52 M HA -0.277 4.165 4.480 -0.062 0.000 0.264 52 M C 1.717 177.978 176.300 -0.066 0.000 1.063 52 M CA 3.413 58.667 55.300 -0.076 0.000 1.119 52 M CB -0.414 32.152 32.600 -0.056 0.000 1.377 52 M HN -0.073 8.141 8.290 -0.128 -0.000 0.415 53 E N 1.209 121.364 120.200 -0.075 0.000 2.216 53 E HA -0.185 4.152 4.350 -0.022 0.000 0.192 53 E C 2.139 178.736 176.600 -0.005 0.000 0.988 53 E CA 2.347 58.727 56.400 -0.033 0.000 0.834 53 E CB -0.006 29.680 29.700 -0.023 0.000 0.772 53 E HN -0.630 7.546 8.360 -0.102 0.123 0.479 54 A N -0.038 122.756 122.820 -0.042 0.000 1.872 54 A HA -0.161 4.327 4.320 0.279 0.000 0.214 54 A C 2.000 179.595 177.584 0.019 0.000 1.187 54 A CA 3.101 55.187 52.037 0.082 0.000 0.614 54 A CB -0.164 18.784 19.000 -0.086 0.000 0.826 54 A HN 0.550 8.388 8.150 -0.142 0.227 0.442 55 M N -2.116 117.461 119.600 -0.037 0.000 2.117 55 M HA -0.437 3.989 4.480 -0.090 0.000 0.262 55 M C 1.723 177.984 176.300 -0.065 0.000 1.065 55 M CA 3.952 59.217 55.300 -0.060 0.000 1.114 55 M CB -0.354 32.222 32.600 -0.040 0.000 1.361 55 M HN -0.256 7.996 8.290 -0.063 0.000 0.408 56 E N -0.306 119.869 120.200 -0.042 0.000 2.072 56 E HA -0.298 4.033 4.350 -0.032 0.000 0.191 56 E C 1.520 178.096 176.600 -0.040 0.000 0.985 56 E CA 2.501 58.881 56.400 -0.034 0.000 0.801 56 E CB -0.198 29.488 29.700 -0.024 0.000 0.750 56 E HN -0.568 7.770 8.360 -0.038 0.000 0.452 57 K N -3.483 116.895 120.400 -0.036 0.000 2.148 57 K HA -0.178 4.115 4.320 -0.044 0.000 0.204 57 K C 2.014 178.562 176.600 -0.086 0.000 1.050 57 K CA 1.647 57.903 56.287 -0.052 0.000 0.942 57 K CB 0.193 32.670 32.500 -0.039 0.000 0.724 57 K HN -0.352 7.885 8.250 -0.023 0.000 0.446 58 L N -2.484 118.674 121.223 -0.108 0.000 2.217 58 L HA -0.154 4.090 4.340 -0.160 0.000 0.211 58 L C 0.188 176.963 176.870 -0.157 0.000 1.107 58 L CA 1.085 55.819 54.840 -0.177 0.000 0.783 58 L CB 0.349 42.243 42.059 -0.275 0.000 0.919 58 L HN -0.137 7.826 8.230 -0.085 0.216 0.442 59 K N -2.714 117.620 120.400 -0.109 0.000 6.244 59 K HA -0.457 3.845 4.320 -0.030 0.000 0.320 59 K C -0.322 176.271 176.600 -0.012 0.000 0.632 59 K CA 2.379 58.639 56.287 -0.044 0.000 1.101 59 K CB -1.561 30.932 32.500 -0.012 0.000 0.782 59 K HN 0.187 8.246 8.250 -0.099 0.132 0.907 60 S N -2.131 113.606 115.700 0.062 0.000 2.998 60 S HA 0.193 4.902 4.470 0.398 0.000 0.307 60 S C 1.046 175.845 174.600 0.332 0.000 1.063 60 S CA -0.972 57.372 58.200 0.240 0.000 0.895 60 S CB 1.932 65.229 63.200 0.161 0.000 1.362 60 S HN -0.504 7.834 8.310 0.046 0.000 0.657 61 G N -0.726 108.279 108.800 0.342 0.000 2.776 61 G HA2 -0.060 4.186 3.960 0.477 0.000 0.209 61 G HA3 -0.060 3.981 3.960 0.134 0.000 0.209 61 G C 0.313 175.340 174.900 0.211 0.000 1.145 61 G CA 1.106 46.379 45.100 0.289 0.000 0.791 61 G HN 0.423 8.870 8.290 0.263 0.000 0.530 62 M N 0.492 120.183 119.600 0.151 0.000 2.099 62 M HA -0.236 4.294 4.480 0.084 0.000 0.262 62 M C 1.026 177.384 176.300 0.096 0.000 1.067 62 M CA 2.692 58.050 55.300 0.098 0.000 1.124 62 M CB 0.279 32.917 32.600 0.065 0.000 1.353 62 M HN -0.798 7.492 8.290 0.149 0.089 0.410 63 R N -3.564 116.990 120.500 0.091 0.000 2.468 63 R HA 0.148 4.500 4.340 0.021 0.000 0.280 63 R C 1.021 177.351 176.300 0.051 0.000 0.963 63 R CA -0.370 55.751 56.100 0.035 0.000 1.083 63 R CB 0.037 30.323 30.300 -0.022 0.000 1.200 63 R HN -0.534 7.793 8.270 0.096 0.000 0.541 64 F N 1.859 121.813 119.950 0.006 0.000 2.120 64 F HA -0.498 4.021 4.527 -0.012 0.000 0.300 64 F C 1.007 176.807 175.800 -0.000 0.000 1.095 64 F CA 4.553 62.574 58.000 0.036 0.000 1.249 64 F CB 0.062 39.165 39.000 0.171 0.000 0.995 64 F HN -0.370 7.939 8.300 0.333 0.191 0.480 65 N N -2.203 116.532 118.700 0.058 0.000 2.188 65 N HA -0.325 4.344 4.740 -0.119 0.000 0.184 65 N C 1.788 177.214 175.510 -0.140 0.000 1.018 65 N CA 3.415 56.431 53.050 -0.056 0.000 0.858 65 N CB -0.622 37.895 38.487 0.048 0.000 0.989 65 N HN 0.404 8.907 8.380 0.210 0.003 0.426 66 E N 0.519 120.649 120.200 -0.117 0.000 2.031 66 E HA -0.362 3.914 4.350 -0.123 0.000 0.193 66 E C 2.428 178.858 176.600 -0.283 0.000 0.994 66 E CA 3.177 59.485 56.400 -0.154 0.000 0.800 66 E CB -0.109 29.522 29.700 -0.115 0.000 0.752 66 E HN -0.161 8.077 8.360 -0.060 0.086 0.447 67 V N -0.188 119.503 119.914 -0.371 0.000 2.427 67 V HA -0.431 3.135 4.120 -0.922 0.000 0.248 67 V C 1.738 177.471 176.094 -0.603 0.000 1.051 67 V CA 3.960 65.857 62.300 -0.671 0.000 1.048 67 V CB -0.542 30.967 31.823 -0.524 0.000 0.666 67 V HN 0.244 8.263 8.190 -0.285 0.000 0.456 68 A N -0.433 122.102 122.820 -0.474 0.000 1.858 68 A HA -0.370 3.762 4.320 -0.313 0.000 0.216 68 A C 1.762 179.219 177.584 -0.212 0.000 1.190 68 A CA 3.265 55.071 52.037 -0.384 0.000 0.617 68 A CB -0.902 17.756 19.000 -0.570 0.000 0.827 68 A HN 0.212 7.949 8.150 -0.508 0.108 0.443 69 A N -3.104 119.601 122.820 -0.191 0.000 1.883 69 A HA -0.416 3.855 4.320 -0.082 0.000 0.217 69 A C 2.993 180.534 177.584 -0.072 0.000 1.186 69 A CA 2.922 54.895 52.037 -0.107 0.000 0.624 69 A CB -0.720 18.224 19.000 -0.093 0.000 0.822 69 A HN 0.094 8.002 8.150 -0.220 0.110 0.444 70 Q N -3.138 116.591 119.800 -0.119 0.000 2.230 70 Q HA -0.201 4.151 4.340 0.021 0.000 0.202 70 Q C 1.634 177.785 176.000 0.251 0.000 0.963 70 Q CA 1.921 57.715 55.803 -0.016 0.000 0.866 70 Q CB 0.181 28.822 28.738 -0.162 0.000 0.931 70 Q HN -0.454 7.688 8.270 -0.213 0.000 0.452 71 Y N -4.143 116.122 120.300 -0.057 0.000 2.485 71 Y HA 0.148 4.680 4.550 -0.030 0.000 0.260 71 Y C 0.055 175.878 175.900 -0.128 0.000 1.173 71 Y CA -3.392 54.667 58.100 -0.070 0.000 1.252 71 Y CB -0.753 37.673 38.460 -0.056 0.000 1.123 71 Y HN -0.053 7.973 8.280 -0.045 0.226 0.524 72 S N 0.998 116.723 115.700 0.041 0.000 3.065 72 S HA -0.069 4.358 4.470 -0.072 0.000 0.311 72 S C 0.286 174.869 174.600 -0.028 0.000 1.204 72 S CA 0.754 58.933 58.200 -0.035 0.000 1.040 72 S CB -0.822 62.349 63.200 -0.049 0.000 1.436 72 S HN -0.239 7.901 8.310 0.042 0.195 0.532 73 E N 6.038 126.207 120.200 -0.051 0.000 2.476 73 E HA 0.181 4.519 4.350 -0.020 0.000 0.196 73 E C -0.542 176.034 176.600 -0.040 0.000 1.029 73 E CA -0.716 55.660 56.400 -0.040 0.000 0.896 73 E CB 0.455 30.119 29.700 -0.059 0.000 1.012 73 E HN -0.328 7.983 8.360 -0.082 0.000 0.475 74 D N -3.962 116.409 120.400 -0.048 0.000 2.895 74 D HA 0.156 4.780 4.640 -0.026 0.000 0.350 74 D C 0.043 176.324 176.300 -0.033 0.000 1.389 74 D CA -1.168 52.810 54.000 -0.036 0.000 0.812 74 D CB -0.324 40.456 40.800 -0.033 0.000 1.164 74 D HN -0.137 8.124 8.370 -0.062 0.072 0.455 75 K N 1.675 122.058 120.400 -0.029 0.000 2.057 75 K HA -0.302 4.121 4.320 -0.028 -0.120 0.207 75 K C 1.154 177.747 176.600 -0.011 0.000 1.049 75 K CA 2.957 59.230 56.287 -0.022 0.000 0.931 75 K CB 0.046 32.535 32.500 -0.018 0.000 0.714 75 K HN 0.082 8.315 8.250 -0.028 0.000 0.440 76 A N -1.642 121.172 122.820 -0.009 0.000 1.873 76 A HA -0.140 4.179 4.320 -0.002 0.000 0.215 76 A C 1.341 178.924 177.584 -0.003 0.000 1.186 76 A CA 2.139 54.173 52.037 -0.004 0.000 0.616 76 A CB -1.017 17.980 19.000 -0.005 0.000 0.823 76 A HN -0.013 8.130 8.150 -0.012 0.000 0.442 77 R N -2.438 118.058 120.500 -0.007 0.000 2.115 77 R HA -0.150 4.188 4.340 -0.004 0.000 0.226 77 R C 0.147 176.449 176.300 0.003 0.000 1.100 77 R CA 1.009 57.106 56.100 -0.005 0.000 0.980 77 R CB 0.471 30.762 30.300 -0.014 0.000 0.875 77 R HN 0.001 8.265 8.270 -0.010 0.000 0.445 78 Q N -4.442 115.359 119.800 0.001 0.000 2.456 78 Q HA 0.244 4.601 4.340 0.028 0.000 0.283 78 Q C -1.546 174.452 176.000 -0.002 0.000 1.084 78 Q CA -1.558 54.252 55.803 0.012 0.000 0.801 78 Q CB 4.510 33.260 28.738 0.021 0.000 1.434 78 Q HN -0.100 8.042 8.270 -0.008 0.123 0.419 79 G N -2.732 106.074 108.800 0.010 0.000 3.393 79 G HA2 0.146 4.104 3.960 -0.003 0.000 0.255 79 G HA3 0.146 4.119 3.960 0.022 0.000 0.255 79 G C 0.130 175.030 174.900 -0.001 0.000 1.097 79 G CA -0.799 44.306 45.100 0.007 0.000 0.780 79 G HN 0.686 8.993 8.290 0.030 0.000 0.540 80 G N 0.274 109.051 108.800 -0.038 0.000 2.420 80 G HA2 -0.360 3.619 3.960 -0.205 0.000 0.221 80 G HA3 -0.360 3.589 3.960 -0.019 0.000 0.221 80 G C -2.019 172.906 174.900 0.042 0.000 1.117 80 G CA 0.288 45.350 45.100 -0.064 0.000 0.657 80 G HN 0.485 8.671 8.290 -0.051 0.073 0.512 81 D N -0.027 120.425 120.400 0.086 0.000 2.498 81 D HA 0.326 5.180 4.640 0.158 -0.120 0.247 81 D C 0.475 176.838 176.300 0.106 0.000 1.070 81 D CA -1.549 52.521 54.000 0.116 0.000 0.842 81 D CB 2.188 43.043 40.800 0.092 0.000 1.361 81 D HN -0.960 7.355 8.370 0.065 0.094 0.484 82 L N -1.994 119.302 121.223 0.122 0.000 2.616 82 L HA 0.328 4.733 4.340 0.108 0.000 0.229 82 L C 0.527 177.450 176.870 0.088 0.000 1.110 82 L CA -0.710 54.199 54.840 0.114 0.000 0.884 82 L CB 0.028 42.178 42.059 0.152 0.000 1.115 82 L HN -0.115 8.197 8.230 0.135 0.000 0.481 83 G N 0.117 108.937 108.800 0.033 0.000 2.512 83 G HA2 -0.303 3.600 3.960 -0.094 0.000 0.254 83 G HA3 -0.303 3.727 3.960 0.117 0.000 0.254 83 G C -0.726 174.127 174.900 -0.080 0.000 1.199 83 G CA -0.243 44.855 45.100 -0.003 0.000 0.941 83 G HN -0.866 7.391 8.290 0.018 0.044 0.569 84 W N 1.720 123.034 121.300 0.024 0.000 2.218 84 W HA 0.174 4.951 4.660 -0.012 -0.123 0.326 84 W C 0.011 176.562 176.519 0.054 0.000 1.276 84 W CA -0.084 57.271 57.345 0.017 0.000 1.210 84 W CB 0.875 30.345 29.460 0.017 0.000 1.143 84 W HN -0.052 8.412 8.180 0.474 0.000 0.563 85 M N 2.206 121.965 119.600 0.265 0.000 2.106 85 M HA 0.426 5.073 4.480 0.278 0.000 0.288 85 M C 0.196 176.773 176.300 0.462 0.000 0.941 85 M CA -2.357 53.129 55.300 0.310 0.000 0.934 85 M CB 1.137 33.907 32.600 0.284 0.000 1.551 85 M HN 0.356 8.761 8.290 0.187 -0.003 0.437 86 T N -0.031 114.743 114.554 0.366 0.000 2.812 86 T HA -0.205 4.566 4.350 0.384 -0.191 0.264 86 T C 0.610 175.483 174.700 0.287 0.000 1.042 86 T CA 2.754 65.056 62.100 0.338 0.000 1.140 86 T CB 0.567 69.540 68.868 0.175 0.000 0.870 86 T HN 0.438 8.842 8.240 0.273 0.000 0.445 87 R N 0.941 121.510 120.500 0.114 0.000 2.076 87 R HA 0.120 4.162 4.340 -0.498 0.000 0.203 87 R C -0.676 175.374 176.300 -0.417 0.000 1.229 87 R CA -0.012 55.926 56.100 -0.268 0.000 1.094 87 R CB 1.329 31.558 30.300 -0.118 0.000 0.991 87 R HN -0.273 8.098 8.270 0.169 0.000 0.471 88 G N -0.191 108.629 108.800 0.033 0.000 3.439 88 G HA2 -0.131 3.980 3.960 0.252 0.000 0.684 88 G HA3 -0.131 4.096 3.960 0.445 0.000 0.684 88 G C -1.274 173.655 174.900 0.048 0.000 1.005 88 G CA -0.318 44.899 45.100 0.195 0.000 0.837 88 G HN 0.035 8.373 8.290 0.080 0.000 0.470 89 S N 3.070 118.807 115.700 0.062 0.000 2.383 89 S HA 0.218 4.691 4.470 0.004 0.000 0.196 89 S C -0.778 173.827 174.600 0.008 0.000 1.364 89 S CA -0.031 58.178 58.200 0.016 0.000 1.212 89 S CB 0.275 63.470 63.200 -0.007 0.000 1.171 89 S HN 0.019 8.382 8.310 0.089 0.000 0.456 90 M N 2.727 122.331 119.600 0.006 0.000 2.532 90 M HA 0.098 4.527 4.480 -0.086 0.000 0.244 90 M C -0.136 176.081 176.300 -0.139 0.000 1.390 90 M CA 1.191 56.443 55.300 -0.079 0.000 1.132 90 M CB 1.070 33.607 32.600 -0.105 0.000 1.466 90 M HN 0.190 8.508 8.290 0.047 0.000 0.550 91 V N -7.852 112.018 119.914 -0.073 0.000 5.773 91 V HA 0.349 4.398 4.120 -0.117 0.000 0.097 91 V C -0.731 175.368 176.094 0.007 0.000 1.006 91 V CA 0.322 62.573 62.300 -0.082 0.000 1.103 91 V CB 0.386 32.120 31.823 -0.147 0.000 1.712 91 V HN -0.522 7.671 8.190 0.005 0.000 0.617 92 G N -1.198 107.641 108.800 0.066 0.000 4.314 92 G HA2 0.039 4.026 3.960 0.045 0.000 0.166 92 G HA3 0.039 4.033 3.960 0.058 0.000 0.166 92 G C -1.948 173.008 174.900 0.094 0.000 1.213 92 G CA 0.684 45.824 45.100 0.066 0.000 1.027 92 G HN 0.021 8.375 8.290 0.107 0.000 0.352 93 P HA 0.091 4.552 4.420 0.069 0.000 0.218 93 P C 0.949 178.318 177.300 0.115 0.000 1.152 93 P CA 1.321 64.482 63.100 0.102 0.000 0.826 93 P CB 0.288 32.051 31.700 0.106 0.000 0.790 94 F N 0.217 120.169 119.950 0.004 0.000 2.102 94 F HA -0.272 4.234 4.527 -0.035 0.000 0.298 94 F C 2.033 177.834 175.800 0.001 0.000 1.105 94 F CA 3.605 61.583 58.000 -0.036 0.000 1.239 94 F CB -0.130 38.799 39.000 -0.117 0.000 0.991 94 F HN -0.249 8.232 8.300 0.302 0.000 0.474 95 Q N -1.002 118.945 119.800 0.245 0.000 1.994 95 Q HA -0.373 4.104 4.340 0.229 0.000 0.198 95 Q C 1.974 178.089 176.000 0.192 0.000 0.976 95 Q CA 3.346 59.286 55.803 0.229 0.000 0.828 95 Q CB -0.433 28.446 28.738 0.234 0.000 0.894 95 Q HN 0.095 8.551 8.270 0.309 0.000 0.432 96 E N 0.836 121.109 120.200 0.121 0.000 2.108 96 E HA -0.482 3.924 4.350 0.093 0.000 0.203 96 E C 2.094 178.746 176.600 0.087 0.000 1.022 96 E CA 3.090 59.546 56.400 0.093 0.000 0.823 96 E CB -0.421 29.311 29.700 0.053 0.000 0.744 96 E HN -0.047 8.377 8.360 0.107 0.000 0.456 97 A N -1.716 121.117 122.820 0.021 0.000 1.930 97 A HA -0.227 4.088 4.320 -0.008 0.000 0.217 97 A C 1.732 179.276 177.584 -0.067 0.000 1.175 97 A CA 2.798 54.815 52.037 -0.033 0.000 0.627 97 A CB -0.916 18.032 19.000 -0.086 0.000 0.815 97 A HN -0.238 7.916 8.150 0.010 0.002 0.443 98 A N -1.618 121.134 122.820 -0.113 0.000 1.908 98 A HA -0.178 3.981 4.320 -0.268 0.000 0.218 98 A C 2.446 179.902 177.584 -0.214 0.000 1.181 98 A CA 2.561 54.474 52.037 -0.207 0.000 0.627 98 A CB -0.596 18.279 19.000 -0.209 0.000 0.818 98 A HN -0.738 7.253 8.150 -0.116 0.090 0.445 99 F N -6.556 113.355 119.950 -0.065 0.000 2.789 99 F HA -0.095 4.415 4.527 -0.028 0.000 0.300 99 F C -0.631 175.151 175.800 -0.030 0.000 1.132 99 F CA 1.158 59.139 58.000 -0.033 0.000 1.404 99 F CB 0.360 39.352 39.000 -0.013 0.000 1.114 99 F HN -0.395 8.110 8.300 0.352 0.006 0.584 100 A N -2.200 120.680 122.820 0.100 0.000 2.508 100 A HA 0.171 4.529 4.320 0.063 0.000 0.257 100 A C -0.522 177.063 177.584 0.001 0.000 1.226 100 A CA -0.727 51.341 52.037 0.052 0.000 0.947 100 A CB 0.998 20.029 19.000 0.051 0.000 1.079 100 A HN -0.623 7.362 8.150 0.076 0.211 0.531 101 L N 1.142 122.343 121.223 -0.037 0.000 2.601 101 L HA -0.027 4.283 4.340 -0.051 0.000 0.277 101 L C -1.832 175.014 176.870 -0.039 0.000 1.219 101 L CA -1.323 53.483 54.840 -0.057 0.000 0.915 101 L CB 0.293 42.291 42.059 -0.101 0.000 1.160 101 L HN -0.609 7.530 8.230 -0.053 0.059 0.494 102 P HA 0.055 4.467 4.420 -0.014 0.000 0.271 102 P C -1.048 176.235 177.300 -0.027 0.000 1.218 102 P CA -0.661 62.427 63.100 -0.020 0.000 0.780 102 P CB 1.264 32.956 31.700 -0.013 0.000 0.901 103 V N -3.868 116.033 119.914 -0.022 0.000 3.406 103 V HA 0.015 4.113 4.120 -0.036 0.000 0.263 103 V C -0.201 175.880 176.094 -0.022 0.000 1.172 103 V CA 1.182 63.467 62.300 -0.026 0.000 1.140 103 V CB 0.152 31.964 31.823 -0.019 0.000 0.784 103 V HN -0.036 8.145 8.190 -0.015 0.000 0.467 104 S N 0.676 116.366 115.700 -0.016 0.000 2.498 104 S HA 0.203 4.665 4.470 -0.013 0.000 0.324 104 S C -0.382 174.212 174.600 -0.010 0.000 1.071 104 S CA -0.729 57.464 58.200 -0.012 0.000 1.113 104 S CB 0.042 63.237 63.200 -0.008 0.000 0.976 104 S HN -0.480 7.774 8.310 -0.014 0.047 0.462 105 G N 4.012 112.806 108.800 -0.011 0.000 2.752 105 G HA2 0.176 4.135 3.960 -0.001 0.000 0.298 105 G HA3 0.176 4.132 3.960 -0.006 0.000 0.298 105 G C 0.209 175.108 174.900 -0.002 0.000 1.434 105 G CA 0.235 45.332 45.100 -0.005 0.000 1.004 105 G HN -0.201 8.082 8.290 -0.013 0.000 0.560 106 M N -0.408 119.195 119.600 0.005 0.000 2.117 106 M HA -0.096 4.387 4.480 0.004 0.000 0.262 106 M C -0.410 175.899 176.300 0.015 0.000 1.065 106 M CA 2.550 57.855 55.300 0.008 0.000 1.114 106 M CB 0.417 33.024 32.600 0.012 0.000 1.361 106 M HN -0.015 8.279 8.290 0.006 0.000 0.408 107 D N -2.762 117.653 120.400 0.025 0.000 2.650 107 D HA 0.161 4.828 4.640 0.045 0.000 0.265 107 D C -0.913 175.413 176.300 0.043 0.000 1.339 107 D CA -0.776 53.253 54.000 0.047 0.000 0.816 107 D CB -0.375 40.467 40.800 0.071 0.000 1.091 107 D HN -0.235 8.149 8.370 0.023 0.000 0.483 108 K N -1.769 118.636 120.400 0.009 0.000 2.356 108 K HA 0.333 4.796 4.320 0.009 -0.138 0.195 108 K C -1.484 175.084 176.600 -0.054 0.000 1.037 108 K CA 1.095 57.376 56.287 -0.010 0.000 1.014 108 K CB -0.769 31.723 32.500 -0.014 0.000 0.815 108 K HN -0.753 7.319 8.250 0.003 0.180 0.507 109 P HA 0.050 4.407 4.420 -0.105 0.000 0.245 109 P C -0.872 176.326 177.300 -0.170 0.000 1.212 109 P CA 0.572 63.611 63.100 -0.102 0.000 0.774 109 P CB -0.005 31.649 31.700 -0.078 0.000 0.999 110 V N -9.689 110.109 119.914 -0.194 0.000 4.197 110 V HA 0.242 4.076 4.120 -0.478 0.000 0.176 110 V C -1.332 174.431 176.094 -0.552 0.000 1.208 110 V CA -1.296 60.745 62.300 -0.433 0.000 1.306 110 V CB 1.078 32.676 31.823 -0.375 0.000 1.585 110 V HN -0.919 7.102 8.190 -0.114 0.101 0.552 111 F N -1.429 118.510 119.950 -0.018 0.000 2.458 111 F HA 0.730 5.491 4.527 0.032 -0.215 0.330 111 F C 0.614 176.424 175.800 0.016 0.000 1.082 111 F CA -2.149 55.865 58.000 0.025 0.000 0.995 111 F CB 2.310 41.352 39.000 0.070 0.000 1.170 111 F HN -0.766 7.562 8.300 0.047 0.000 0.478 112 T N 1.623 116.304 114.554 0.212 0.000 3.162 112 T HA -0.114 4.267 4.350 0.052 0.000 0.264 112 T C -0.997 173.776 174.700 0.123 0.000 0.959 112 T CA 0.080 62.242 62.100 0.103 0.000 1.118 112 T CB -0.674 68.226 68.868 0.053 0.000 0.979 112 T HN 0.219 8.617 8.240 0.263 0.000 0.679 113 D N 6.290 126.756 120.400 0.109 0.000 2.233 113 D HA 0.403 5.164 4.640 0.090 -0.068 0.240 113 D C -1.303 175.028 176.300 0.052 0.000 1.074 113 D CA -2.525 51.527 54.000 0.086 0.000 0.838 113 D CB 1.471 42.327 40.800 0.093 0.000 1.124 113 D HN -0.370 8.046 8.370 0.101 0.014 0.475 114 P HA 0.202 4.650 4.420 0.048 0.000 0.276 114 P C -1.976 175.366 177.300 0.070 0.000 1.261 114 P CA -1.750 61.378 63.100 0.047 0.000 0.800 114 P CB -0.448 31.269 31.700 0.028 0.000 1.066 115 P HA 0.148 4.803 4.420 0.159 -0.140 0.282 115 P C -0.911 176.470 177.300 0.134 0.000 1.286 115 P CA -0.931 62.254 63.100 0.142 0.000 0.777 115 P CB 1.285 33.090 31.700 0.174 0.000 1.184 116 V N -6.347 113.686 119.914 0.197 0.000 2.472 116 V HA 0.411 4.596 4.120 0.109 0.000 0.290 116 V C -1.211 175.009 176.094 0.210 0.000 1.037 116 V CA -1.343 61.061 62.300 0.174 0.000 0.908 116 V CB 1.908 33.844 31.823 0.189 0.000 0.985 116 V HN -0.240 8.111 8.190 0.269 0.000 0.454 117 K N 6.103 126.567 120.400 0.106 0.000 2.307 117 K HA 0.245 4.637 4.320 0.120 0.000 0.263 117 K C -0.910 175.647 176.600 -0.071 0.000 0.973 117 K CA -0.964 55.355 56.287 0.054 0.000 0.846 117 K CB 1.381 33.889 32.500 0.013 0.000 1.100 117 K HN 0.367 8.659 8.250 0.070 0.000 0.438 118 T N 4.107 118.520 114.554 -0.236 0.000 2.831 118 T HA 0.365 4.495 4.350 -0.368 0.000 0.287 118 T C 0.373 174.705 174.700 -0.614 0.000 1.070 118 T CA -2.008 59.721 62.100 -0.618 0.000 1.010 118 T CB 2.160 70.098 68.868 -1.550 0.000 1.264 118 T HN 0.008 8.156 8.240 -0.155 0.000 0.532 119 K N -0.146 119.920 120.400 -0.557 0.000 2.365 119 K HA -0.088 4.145 4.320 -0.145 0.000 0.199 119 K C -0.107 176.408 176.600 -0.142 0.000 1.045 119 K CA 2.386 58.545 56.287 -0.213 0.000 0.962 119 K CB -0.125 32.363 32.500 -0.020 0.000 0.759 119 K HN 0.456 8.384 8.250 -0.537 0.000 0.469 120 F N -6.579 113.411 119.950 0.066 0.000 2.645 120 F HA 0.202 4.737 4.527 0.013 0.000 0.300 120 F C -0.333 175.464 175.800 -0.005 0.000 1.115 120 F CA -1.871 56.155 58.000 0.042 0.000 1.355 120 F CB -0.811 38.224 39.000 0.058 0.000 1.026 120 F HN -0.547 6.699 8.300 -1.679 0.047 0.536 121 G N -1.019 107.671 108.800 -0.184 0.000 2.434 121 G HA2 -0.254 3.620 3.960 -0.248 0.000 0.671 121 G HA3 -0.254 3.697 3.960 -0.384 -0.220 0.671 121 G C -2.558 172.144 174.900 -0.330 0.000 1.280 121 G CA -0.754 44.170 45.100 -0.292 0.000 0.975 121 G HN -0.682 7.348 8.290 -0.285 0.090 0.510 122 Y N -2.178 117.873 120.300 -0.415 0.000 2.488 122 Y HA 0.775 5.468 4.550 0.042 -0.118 0.325 122 Y C -1.406 174.260 175.900 -0.390 0.000 1.204 122 Y CA -2.762 55.210 58.100 -0.213 0.000 1.229 122 Y CB 2.182 40.536 38.460 -0.177 0.000 1.274 122 Y HN -0.472 7.347 8.280 -0.769 0.000 0.493 123 H N -2.160 117.072 119.070 0.269 0.000 2.771 123 H HA 0.626 5.524 4.556 0.265 -0.183 0.361 123 H C -1.264 174.324 175.328 0.433 0.000 1.108 123 H CA -1.682 54.580 56.048 0.357 0.000 1.201 123 H CB 4.309 34.346 29.762 0.459 0.000 1.681 123 H HN 0.141 8.775 8.280 0.589 0.000 0.534 124 I N 3.567 124.473 120.570 0.560 0.000 2.382 124 I HA 0.207 4.624 4.170 0.412 0.000 0.285 124 I C -1.761 174.707 176.117 0.585 0.000 1.007 124 I CA -0.721 60.870 61.300 0.485 0.000 1.142 124 I CB 0.778 39.013 38.000 0.392 0.000 1.289 124 I HN -0.111 8.428 8.210 0.547 0.000 0.453 125 I N 2.119 122.965 120.570 0.460 0.000 2.437 125 I HA 0.472 5.101 4.170 0.566 -0.120 0.298 125 I C -2.180 174.102 176.117 0.274 0.000 0.984 125 I CA -2.527 59.002 61.300 0.382 0.000 1.214 125 I CB 2.076 40.111 38.000 0.058 0.000 1.365 125 I HN -0.143 8.274 8.210 0.345 0.000 0.469 126 M N 4.833 124.524 119.600 0.152 0.000 2.125 126 M HA 0.770 5.326 4.480 -0.327 -0.272 0.321 126 M C -1.426 174.729 176.300 -0.241 0.000 0.983 126 M CA -2.934 52.241 55.300 -0.207 0.000 0.934 126 M CB 2.112 34.459 32.600 -0.423 0.000 1.542 126 M HN 0.620 8.914 8.290 0.230 0.134 0.424 127 V N 7.357 127.103 119.914 -0.280 0.000 2.383 127 V HA 0.444 4.674 4.120 -0.279 -0.277 0.275 127 V C -0.588 175.321 176.094 -0.308 0.000 1.036 127 V CA -0.118 62.014 62.300 -0.280 0.000 0.889 127 V CB 0.150 31.826 31.823 -0.246 0.000 0.985 127 V HN 0.074 8.087 8.190 -0.294 0.000 0.459 128 E N 7.374 127.373 120.200 -0.336 0.000 2.511 128 E HA 0.129 4.319 4.350 -0.266 0.000 0.209 128 E C -0.897 175.509 176.600 -0.323 0.000 0.986 128 E CA -0.590 55.626 56.400 -0.306 0.000 0.974 128 E CB 1.904 31.425 29.700 -0.298 0.000 1.030 128 E HN -0.175 7.964 8.360 -0.368 0.000 0.490 129 G N -1.249 107.285 108.800 -0.442 0.000 2.667 129 G HA2 0.282 4.099 3.960 -0.239 0.000 0.298 129 G HA3 0.282 3.687 3.960 -0.925 0.000 0.298 129 G C -2.430 172.263 174.900 -0.344 0.000 1.377 129 G CA -0.033 44.783 45.100 -0.474 0.000 0.964 129 G HN -0.843 7.126 8.290 -0.459 0.045 0.493 130 R N 0.708 121.127 120.500 -0.134 0.000 2.744 130 R HA 0.247 4.478 4.340 -0.182 0.000 0.279 130 R C -0.305 176.016 176.300 0.035 0.000 0.977 130 R CA -1.977 54.066 56.100 -0.095 0.000 0.906 130 R CB 3.547 33.800 30.300 -0.078 0.000 1.197 130 R HN 0.244 8.498 8.270 -0.026 0.000 0.463 131 K N 0.000 120.410 120.400 0.017 0.000 2.780 131 K HA 0.000 4.537 4.320 0.162 -0.119 0.191 131 K CA 0.000 56.346 56.287 0.099 0.000 0.838 131 K CB 0.000 32.565 32.500 0.109 0.000 1.064 131 K HN 0.000 8.209 8.250 -0.069 0.000 0.543