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 1uqv_15_A DATA FIRST_RESID 24 DATA SEQUENCE GSHMNNEDFS QWSVDDVITW CISTLEVEET DPLCQRLREN DIVGDLLPEL DATA SEQUENCE CLQDCQDLCD GDLNKAIKFK ILINKMRDSK LEWKD 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 24 G C 0.000 174.767 174.900 -0.221 0.000 0.946 24 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 25 S N 1.505 117.067 115.700 -0.231 0.000 2.500 25 S HA 0.252 4.592 4.470 -0.216 0.000 0.301 25 S C -0.481 173.967 174.600 -0.254 0.000 1.092 25 S CA -0.201 57.872 58.200 -0.211 0.000 1.030 25 S CB 1.560 64.711 63.200 -0.082 0.000 1.031 25 S HN -0.313 7.887 8.310 -0.183 0.000 0.483 26 H N 5.141 124.218 119.070 0.012 0.000 2.705 26 H HA 0.136 4.700 4.556 0.014 0.000 0.291 26 H C -0.578 174.761 175.328 0.019 0.000 1.085 26 H CA -0.322 55.735 56.048 0.015 0.000 1.357 26 H CB 0.652 30.424 29.762 0.016 0.000 1.419 26 H HN 0.221 8.462 8.280 -0.065 0.000 0.462 27 M N 4.276 123.945 119.600 0.115 0.000 2.238 27 M HA 0.197 4.724 4.480 0.078 0.000 0.350 27 M C -0.427 175.924 176.300 0.085 0.000 1.138 27 M CA -0.225 55.123 55.300 0.080 0.000 1.040 27 M CB 0.705 33.333 32.600 0.047 0.000 1.639 27 M HN 0.409 8.760 8.290 0.102 0.000 0.451 28 N N 2.998 121.747 118.700 0.083 0.000 2.485 28 N HA 0.287 5.073 4.740 0.078 0.000 0.280 28 N C -1.122 174.446 175.510 0.096 0.000 1.205 28 N CA -0.786 52.315 53.050 0.086 0.000 0.959 28 N CB 1.153 39.695 38.487 0.091 0.000 1.206 28 N HN 0.189 8.618 8.380 0.081 0.000 0.545 29 N N 0.336 119.106 118.700 0.116 0.000 2.479 29 N HA -0.110 4.705 4.740 0.126 0.000 0.257 29 N C -0.967 174.670 175.510 0.212 0.000 1.232 29 N CA 0.382 53.531 53.050 0.164 0.000 0.920 29 N CB 0.065 38.675 38.487 0.205 0.000 1.105 29 N HN 0.140 8.581 8.380 0.102 0.000 0.444 30 E N 0.341 120.644 120.200 0.172 0.000 2.684 30 E HA 0.012 4.458 4.350 0.159 0.000 0.204 30 E C -0.863 175.712 176.600 -0.041 0.000 0.900 30 E CA 0.157 56.618 56.400 0.101 0.000 1.481 30 E CB 1.359 31.085 29.700 0.042 0.000 1.468 30 E HN 0.408 8.849 8.360 0.135 0.000 0.778 31 D N 1.389 121.735 120.400 -0.091 0.000 2.451 31 D HA -0.077 4.334 4.640 -0.383 0.000 0.254 31 D C 0.796 176.785 176.300 -0.519 0.000 1.204 31 D CA 1.160 54.978 54.000 -0.303 0.000 0.896 31 D CB 0.298 40.958 40.800 -0.233 0.000 1.136 31 D HN 0.020 8.377 8.370 -0.023 0.000 0.499 32 F N 2.073 121.575 119.950 -0.747 0.000 2.780 32 F HA -0.015 3.103 4.527 -2.349 0.000 0.299 32 F C 0.784 176.298 175.800 -0.476 0.000 1.146 32 F CA 0.604 57.886 58.000 -1.197 0.000 1.428 32 F CB -0.083 38.205 39.000 -1.187 0.000 1.115 32 F HN -0.084 7.671 8.300 -0.908 0.000 0.583 33 S N -0.302 114.966 115.700 -0.720 0.000 2.453 33 S HA -0.176 4.144 4.470 -0.250 0.000 0.231 33 S C 0.552 175.081 174.600 -0.118 0.000 1.005 33 S CA 2.390 60.361 58.200 -0.382 0.000 0.949 33 S CB -0.513 62.417 63.200 -0.449 0.000 0.774 33 S HN 0.038 7.691 8.310 -0.991 0.062 0.510 34 Q N -2.349 117.417 119.800 -0.057 0.000 2.282 34 Q HA 0.100 4.467 4.340 0.044 0.000 0.206 34 Q C 0.140 176.286 176.000 0.242 0.000 0.878 34 Q CA -0.618 55.230 55.803 0.074 0.000 0.944 34 Q CB 0.168 28.940 28.738 0.056 0.000 1.100 34 Q HN -0.822 7.327 8.270 -0.140 0.036 0.509 35 W N 1.969 123.266 121.300 -0.004 0.000 2.210 35 W HA -0.117 4.551 4.660 0.014 0.000 0.330 35 W C 0.675 177.213 176.519 0.032 0.000 1.334 35 W CA 0.089 57.447 57.345 0.021 0.000 1.227 35 W CB 0.065 29.548 29.460 0.038 0.000 1.178 35 W HN -0.710 7.447 8.180 0.282 0.193 0.560 36 S N 0.597 116.399 115.700 0.170 0.000 2.745 36 S HA 0.232 4.774 4.470 0.121 0.000 0.292 36 S C 1.168 175.825 174.600 0.095 0.000 1.127 36 S CA -2.446 55.816 58.200 0.104 0.000 1.007 36 S CB 2.114 65.342 63.200 0.047 0.000 1.165 36 S HN 0.032 8.673 8.310 0.074 -0.287 0.544 37 V N 1.352 121.309 119.914 0.072 0.000 2.407 37 V HA -0.309 3.870 4.120 0.099 0.000 0.248 37 V C 1.827 177.947 176.094 0.043 0.000 1.055 37 V CA 4.678 67.020 62.300 0.069 0.000 1.049 37 V CB 0.049 31.903 31.823 0.051 0.000 0.662 37 V HN 0.581 8.808 8.190 0.062 0.000 0.455 38 D N -2.434 117.972 120.400 0.010 0.000 2.183 38 D HA -0.242 4.395 4.640 -0.004 0.000 0.203 38 D C 1.458 177.720 176.300 -0.062 0.000 0.969 38 D CA 3.118 57.107 54.000 -0.018 0.000 0.842 38 D CB 0.180 40.964 40.800 -0.027 0.000 0.957 38 D HN -0.335 8.026 8.370 0.010 0.015 0.484 39 D N -0.121 120.205 120.400 -0.124 0.000 2.137 39 D HA -0.143 4.291 4.640 -0.345 0.000 0.202 39 D C 2.371 178.495 176.300 -0.293 0.000 0.970 39 D CA 3.335 57.123 54.000 -0.353 0.000 0.837 39 D CB 0.246 40.667 40.800 -0.632 0.000 0.981 39 D HN -0.740 7.465 8.370 -0.078 0.118 0.475 40 V N 0.386 120.308 119.914 0.014 0.000 2.307 40 V HA -0.445 3.937 4.120 0.438 0.000 0.245 40 V C 1.742 178.002 176.094 0.276 0.000 1.045 40 V CA 4.264 66.733 62.300 0.281 0.000 1.024 40 V CB -0.110 31.919 31.823 0.344 0.000 0.651 40 V HN -0.016 8.205 8.190 0.051 0.000 0.449 41 I N -1.041 119.622 120.570 0.155 0.000 2.113 41 I HA -0.576 3.678 4.170 0.140 0.000 0.238 41 I C 1.505 177.684 176.117 0.103 0.000 1.070 41 I CA 4.201 65.571 61.300 0.117 0.000 1.332 41 I CB -0.576 37.456 38.000 0.054 0.000 1.044 41 I HN -0.471 7.804 8.210 0.108 0.000 0.402 42 T N 1.938 116.526 114.554 0.056 0.000 2.570 42 T HA -0.408 3.948 4.350 0.011 0.000 0.266 42 T C 1.175 175.918 174.700 0.073 0.000 1.071 42 T CA 5.653 67.771 62.100 0.031 0.000 1.172 42 T CB -0.344 68.517 68.868 -0.012 0.000 0.864 42 T HN -0.507 7.750 8.240 0.029 0.000 0.421 43 W N 0.803 122.050 121.300 -0.088 0.000 2.318 43 W HA -0.387 4.255 4.660 -0.029 0.000 0.313 43 W C 1.539 178.102 176.519 0.074 0.000 1.221 43 W CA 3.398 60.726 57.345 -0.028 0.000 1.266 43 W CB 0.052 29.460 29.460 -0.086 0.000 1.150 43 W HN -0.570 7.702 8.180 0.154 0.000 0.496 44 C N -0.550 119.000 119.300 0.417 0.000 2.396 44 C HA -0.501 4.116 4.460 0.261 0.000 0.281 44 C C 2.892 177.865 174.990 -0.028 0.000 1.208 44 C CA 3.257 62.440 59.018 0.275 0.000 1.754 44 C CB -1.054 26.951 27.740 0.442 0.000 2.044 44 C HN -0.321 8.239 8.230 0.551 0.000 0.449 45 I N 0.261 120.833 120.570 0.003 0.000 2.118 45 I HA -0.589 3.557 4.170 -0.040 0.000 0.241 45 I C 2.609 178.662 176.117 -0.105 0.000 1.070 45 I CA 4.184 65.456 61.300 -0.047 0.000 1.327 45 I CB -0.270 37.712 38.000 -0.031 0.000 1.034 45 I HN 0.105 8.350 8.210 0.058 0.000 0.405 46 S N -1.577 114.045 115.700 -0.130 0.000 2.493 46 S HA -0.197 4.207 4.470 -0.111 0.000 0.243 46 S C 0.839 175.294 174.600 -0.242 0.000 0.991 46 S CA 2.742 60.847 58.200 -0.158 0.000 0.957 46 S CB 0.232 63.348 63.200 -0.140 0.000 0.756 46 S HN 0.112 8.363 8.310 -0.097 0.000 0.521 47 T N -4.644 109.695 114.554 -0.358 0.000 3.087 47 T HA 0.267 4.442 4.350 -0.290 0.000 0.283 47 T C -0.198 174.340 174.700 -0.271 0.000 0.956 47 T CA -0.487 61.366 62.100 -0.412 0.000 0.894 47 T CB 1.052 69.423 68.868 -0.827 0.000 1.160 47 T HN -0.152 7.672 8.240 -0.350 0.207 0.532 48 L N -0.886 120.236 121.223 -0.170 0.000 2.208 48 L HA 0.051 4.364 4.340 -0.045 0.000 0.196 48 L C -0.417 176.428 176.870 -0.042 0.000 1.130 48 L CA 2.230 57.035 54.840 -0.059 0.000 0.791 48 L CB 1.601 43.668 42.059 0.013 0.000 0.969 48 L HN -0.440 7.549 8.230 -0.168 0.140 0.468 49 E N -3.357 116.817 120.200 -0.043 0.000 3.952 49 E HA 0.089 4.420 4.350 -0.032 0.000 0.223 49 E C -0.312 176.265 176.600 -0.039 0.000 1.295 49 E CA 0.578 56.958 56.400 -0.033 0.000 1.670 49 E CB 2.670 32.358 29.700 -0.020 0.000 1.588 49 E HN -0.427 7.903 8.360 -0.050 0.000 0.664 50 V N -1.702 118.189 119.914 -0.038 0.000 3.420 50 V HA 0.403 4.502 4.120 -0.034 0.000 0.295 50 V C -0.840 175.228 176.094 -0.043 0.000 1.201 50 V CA -2.053 60.225 62.300 -0.037 0.000 0.995 50 V CB 1.644 33.449 31.823 -0.030 0.000 1.244 50 V HN -0.526 7.642 8.190 -0.038 0.000 0.466 51 E N -0.431 119.747 120.200 -0.036 0.000 2.504 51 E HA 0.185 4.509 4.350 -0.044 0.000 0.253 51 E C 0.075 176.656 176.600 -0.032 0.000 1.151 51 E CA -1.693 54.685 56.400 -0.037 0.000 0.972 51 E CB 1.014 30.695 29.700 -0.031 0.000 1.247 51 E HN 0.194 8.535 8.360 -0.031 0.000 0.519 52 E N 0.923 121.106 120.200 -0.028 0.000 1.999 52 E HA -0.118 4.217 4.350 -0.024 0.000 0.296 52 E C -0.822 175.766 176.600 -0.021 0.000 1.187 52 E CA 1.009 57.395 56.400 -0.024 0.000 1.229 52 E CB -1.770 27.918 29.700 -0.021 0.000 1.131 52 E HN 0.451 8.793 8.360 -0.029 0.000 0.478 53 T N -0.260 114.281 114.554 -0.022 0.000 3.434 53 T HA 0.091 4.431 4.350 -0.017 0.000 0.279 53 T C 0.294 174.982 174.700 -0.020 0.000 0.955 53 T CA 0.276 62.364 62.100 -0.019 0.000 1.048 53 T CB 1.376 70.233 68.868 -0.018 0.000 1.186 53 T HN 0.187 8.367 8.240 -0.025 0.045 0.485 54 D N 3.902 124.288 120.400 -0.023 0.000 2.423 54 D HA 0.108 4.735 4.640 -0.021 0.000 0.238 54 D C 0.040 176.324 176.300 -0.027 0.000 1.142 54 D CA -1.083 52.902 54.000 -0.025 0.000 0.884 54 D CB 1.876 42.659 40.800 -0.028 0.000 1.199 54 D HN -0.475 7.880 8.370 -0.025 0.000 0.438 55 P HA -0.168 4.239 4.420 -0.022 0.000 0.234 55 P C 0.303 177.581 177.300 -0.035 0.000 1.162 55 P CA 1.070 64.155 63.100 -0.026 0.000 0.759 55 P CB -0.100 31.586 31.700 -0.023 0.000 0.813 56 L N -0.362 120.835 121.223 -0.044 0.000 2.081 56 L HA -0.263 4.033 4.340 -0.074 0.000 0.212 56 L C 1.695 178.527 176.870 -0.063 0.000 1.080 56 L CA 3.009 57.810 54.840 -0.065 0.000 0.754 56 L CB -0.239 41.776 42.059 -0.073 0.000 0.893 56 L HN -0.049 8.264 8.230 -0.040 -0.107 0.433 57 C N -3.725 115.550 119.300 -0.042 0.000 2.450 57 C HA -0.422 4.021 4.460 -0.029 0.000 0.279 57 C C 1.705 176.682 174.990 -0.022 0.000 1.335 57 C CA 2.977 61.978 59.018 -0.028 0.000 1.749 57 C CB -0.463 27.267 27.740 -0.018 0.000 1.963 57 C HN -0.538 7.658 8.230 -0.037 0.011 0.501 58 Q N 2.446 122.232 119.800 -0.023 0.000 2.124 58 Q HA -0.305 4.028 4.340 -0.011 0.000 0.202 58 Q C 2.027 178.016 176.000 -0.018 0.000 0.977 58 Q CA 3.137 58.930 55.803 -0.017 0.000 0.850 58 Q CB -0.518 28.210 28.738 -0.016 0.000 0.901 58 Q HN -0.529 7.595 8.270 -0.026 0.130 0.429 59 R N -0.133 120.349 120.500 -0.030 0.000 2.062 59 R HA -0.181 4.146 4.340 -0.021 0.000 0.229 59 R C 2.509 178.792 176.300 -0.028 0.000 1.128 59 R CA 2.389 58.470 56.100 -0.032 0.000 0.960 59 R CB -0.521 29.750 30.300 -0.049 0.000 0.855 59 R HN -0.514 7.722 8.270 -0.037 0.011 0.432 60 L N -1.836 119.363 121.223 -0.040 0.000 1.989 60 L HA -0.380 3.946 4.340 -0.023 0.000 0.211 60 L C 1.798 178.675 176.870 0.012 0.000 1.071 60 L CA 3.114 57.942 54.840 -0.020 0.000 0.749 60 L CB -0.440 41.604 42.059 -0.026 0.000 0.890 60 L HN -0.631 7.566 8.230 -0.054 0.000 0.431 61 R N -2.745 117.760 120.500 0.009 0.000 2.091 61 R HA -0.414 3.942 4.340 0.027 0.000 0.238 61 R C 1.618 177.928 176.300 0.016 0.000 1.136 61 R CA 2.686 58.796 56.100 0.017 0.000 0.959 61 R CB 0.063 30.369 30.300 0.009 0.000 0.856 61 R HN -0.287 7.983 8.270 -0.001 0.000 0.437 62 E N -2.375 117.830 120.200 0.009 0.000 2.065 62 E HA -0.264 4.091 4.350 0.009 0.000 0.201 62 E C 0.868 177.478 176.600 0.017 0.000 1.016 62 E CA 2.561 58.966 56.400 0.009 0.000 0.818 62 E CB 0.185 29.887 29.700 0.003 0.000 0.749 62 E HN -0.659 7.702 8.360 0.002 0.000 0.453 63 N N -0.198 118.514 118.700 0.020 0.000 2.602 63 N HA 0.016 4.772 4.740 0.027 0.000 0.238 63 N C -1.627 173.908 175.510 0.043 0.000 1.084 63 N CA -0.201 52.866 53.050 0.030 0.000 0.952 63 N CB -0.247 38.259 38.487 0.031 0.000 1.244 63 N HN -0.739 7.650 8.380 0.015 0.000 0.512 64 D N 3.336 123.761 120.400 0.041 0.000 2.433 64 D HA -0.215 4.458 4.640 0.055 0.000 0.274 64 D C -1.311 175.028 176.300 0.065 0.000 1.344 64 D CA 1.063 55.093 54.000 0.051 0.000 0.989 64 D CB -0.223 40.602 40.800 0.042 0.000 1.116 64 D HN -0.185 8.205 8.370 0.034 0.000 0.533 65 I N 5.126 125.747 120.570 0.086 0.000 2.498 65 I HA 0.219 4.442 4.170 0.089 0.000 0.290 65 I C -0.785 175.411 176.117 0.133 0.000 1.032 65 I CA -2.181 59.182 61.300 0.104 0.000 1.073 65 I CB 3.071 41.143 38.000 0.120 0.000 1.251 65 I HN -0.398 7.866 8.210 0.090 0.000 0.426 66 V N 2.066 122.056 119.914 0.127 0.000 3.556 66 V HA 0.286 4.514 4.120 0.180 0.000 0.292 66 V C 0.686 176.891 176.094 0.185 0.000 1.030 66 V CA -1.243 61.151 62.300 0.157 0.000 1.009 66 V CB 0.592 32.488 31.823 0.121 0.000 1.242 66 V HN 0.105 8.359 8.190 0.106 0.000 0.431 67 G N -1.945 106.989 108.800 0.223 0.000 2.623 67 G HA2 -0.223 4.030 3.960 0.233 0.000 0.214 67 G HA3 -0.223 3.833 3.960 0.160 0.000 0.214 67 G C 0.553 175.611 174.900 0.263 0.000 1.138 67 G CA 1.656 46.886 45.100 0.217 0.000 0.794 67 G HN 0.478 8.907 8.290 0.232 0.000 0.535 68 D N -0.206 120.327 120.400 0.223 0.000 2.347 68 D HA -0.038 4.826 4.640 0.373 0.000 0.215 68 D C 0.618 176.987 176.300 0.116 0.000 0.976 68 D CA 1.654 55.775 54.000 0.200 0.000 0.884 68 D CB 0.159 41.011 40.800 0.086 0.000 0.915 68 D HN 0.252 8.676 8.370 0.165 0.046 0.526 69 L N -2.556 118.722 121.223 0.091 0.000 2.616 69 L HA 0.119 4.490 4.340 0.051 0.000 0.229 69 L C 0.674 177.568 176.870 0.040 0.000 1.110 69 L CA -0.077 54.801 54.840 0.063 0.000 0.884 69 L CB 0.408 42.511 42.059 0.074 0.000 1.115 69 L HN -0.775 7.467 8.230 0.111 0.055 0.481 70 L N 0.287 121.517 121.223 0.010 0.000 1.994 70 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 70 L C -0.280 176.516 176.870 -0.124 0.000 1.071 70 L CA 5.199 59.998 54.840 -0.067 0.000 0.745 70 L CB -2.952 39.010 42.059 -0.161 0.000 0.892 70 L HN -0.823 7.255 8.230 0.028 0.169 0.431 71 P HA -0.042 4.290 4.420 -0.148 0.000 0.231 71 P C 0.813 178.078 177.300 -0.059 0.000 1.168 71 P CA 1.351 64.377 63.100 -0.124 0.000 0.779 71 P CB -0.104 31.511 31.700 -0.142 0.000 0.844 72 E N -0.815 119.370 120.200 -0.026 0.000 2.158 72 E HA -0.128 4.218 4.350 -0.007 0.000 0.191 72 E C -0.042 176.561 176.600 0.004 0.000 0.982 72 E CA 0.850 57.248 56.400 -0.003 0.000 0.823 72 E CB 0.026 29.735 29.700 0.015 0.000 0.766 72 E HN 0.120 8.318 8.360 -0.021 0.149 0.468 73 L N 0.084 121.313 121.223 0.011 0.000 2.276 73 L HA 0.176 4.534 4.340 0.031 0.000 0.286 73 L C -0.418 176.465 176.870 0.021 0.000 1.061 73 L CA -0.586 54.273 54.840 0.031 0.000 0.807 73 L CB 0.474 42.574 42.059 0.068 0.000 1.177 73 L HN -0.509 7.724 8.230 0.005 0.000 0.429 74 C N 2.781 122.096 119.300 0.025 0.000 2.705 74 C HA -0.052 4.410 4.460 0.003 0.000 0.311 74 C C 1.575 176.593 174.990 0.048 0.000 1.576 74 C CA 0.365 59.396 59.018 0.021 0.000 2.161 74 C CB 1.586 29.335 27.740 0.016 0.000 2.032 74 C HN 0.706 8.953 8.230 0.028 0.000 0.616 75 L N 0.657 121.907 121.223 0.044 0.000 2.450 75 L HA -0.238 4.162 4.340 0.099 0.000 0.224 75 L C 1.991 178.903 176.870 0.069 0.000 1.149 75 L CA 2.449 57.330 54.840 0.068 0.000 0.816 75 L CB -1.520 40.569 42.059 0.049 0.000 0.932 75 L HN 0.331 8.578 8.230 0.028 0.000 0.449 76 Q N 0.886 120.718 119.800 0.054 0.000 1.967 76 Q HA -0.346 4.017 4.340 0.039 0.000 0.202 76 Q C 1.887 177.921 176.000 0.057 0.000 0.985 76 Q CA 3.511 59.342 55.803 0.046 0.000 0.839 76 Q CB -0.689 28.070 28.738 0.035 0.000 0.906 76 Q HN 0.165 8.389 8.270 0.045 0.073 0.423 77 D N -1.188 119.254 120.400 0.070 0.000 2.178 77 D HA -0.210 4.465 4.640 0.057 0.000 0.201 77 D C 2.235 178.596 176.300 0.102 0.000 0.980 77 D CA 2.916 56.964 54.000 0.079 0.000 0.842 77 D CB -0.287 40.568 40.800 0.092 0.000 0.948 77 D HN -0.113 8.297 8.370 0.067 0.000 0.472 78 C N -2.295 117.100 119.300 0.158 0.000 2.425 78 C HA -0.356 4.245 4.460 0.236 0.000 0.277 78 C C 1.684 176.722 174.990 0.080 0.000 1.280 78 C CA 4.028 63.176 59.018 0.216 0.000 1.744 78 C CB 0.225 28.182 27.740 0.362 0.000 1.989 78 C HN -0.660 7.565 8.230 0.150 0.095 0.491 79 Q N -0.410 119.430 119.800 0.067 0.000 2.123 79 Q HA -0.258 4.098 4.340 0.027 0.000 0.199 79 Q C 1.994 178.000 176.000 0.010 0.000 0.966 79 Q CA 2.599 58.421 55.803 0.032 0.000 0.845 79 Q CB 0.092 28.850 28.738 0.033 0.000 0.907 79 Q HN -0.388 7.827 8.270 0.079 0.102 0.439 80 D N -0.101 120.308 120.400 0.016 0.000 2.219 80 D HA -0.218 4.424 4.640 0.003 0.000 0.205 80 D C 1.099 177.391 176.300 -0.014 0.000 0.970 80 D CA 2.517 56.520 54.000 0.005 0.000 0.851 80 D CB -0.081 40.728 40.800 0.015 0.000 0.943 80 D HN -0.436 7.877 8.370 0.031 0.076 0.488 81 L N -2.560 118.644 121.223 -0.031 0.000 2.478 81 L HA -0.061 4.244 4.340 -0.059 0.000 0.223 81 L C -0.953 175.856 176.870 -0.102 0.000 1.140 81 L CA 0.361 55.152 54.840 -0.081 0.000 0.842 81 L CB -0.047 41.920 42.059 -0.152 0.000 0.953 81 L HN -0.442 7.633 8.230 -0.015 0.147 0.452 82 C N -1.853 117.403 119.300 -0.073 0.000 2.345 82 C HA 0.006 4.416 4.460 -0.084 0.000 0.370 82 C C 0.290 175.258 174.990 -0.037 0.000 1.209 82 C CA -1.121 57.858 59.018 -0.064 0.000 2.133 82 C CB 2.723 30.433 27.740 -0.049 0.000 2.293 82 C HN -0.580 7.427 8.230 -0.049 0.193 0.544 83 D N 0.631 121.012 120.400 -0.032 0.000 2.309 83 D HA -0.192 4.435 4.640 -0.022 0.000 0.212 83 D C 0.203 176.495 176.300 -0.014 0.000 0.968 83 D CA 2.303 56.290 54.000 -0.022 0.000 0.882 83 D CB -0.042 40.746 40.800 -0.020 0.000 0.918 83 D HN 0.457 8.804 8.370 -0.037 0.000 0.503 84 G N -3.764 105.029 108.800 -0.012 0.000 2.902 84 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.215 84 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.215 84 G C -1.155 173.744 174.900 -0.001 0.000 0.976 84 G CA -0.605 44.492 45.100 -0.005 0.000 0.794 84 G HN -0.634 7.592 8.290 -0.016 0.055 0.557 85 D N 1.351 121.749 120.400 -0.003 0.000 2.350 85 D HA 0.067 4.709 4.640 0.003 0.000 0.249 85 D C 0.421 176.727 176.300 0.009 0.000 1.119 85 D CA 0.137 54.138 54.000 0.002 0.000 0.886 85 D CB 1.524 42.323 40.800 -0.001 0.000 1.195 85 D HN -0.592 7.773 8.370 -0.008 0.000 0.437 86 L N 6.402 127.633 121.223 0.013 0.000 2.068 86 L HA -0.196 4.160 4.340 0.026 0.000 0.204 86 L C 0.706 177.593 176.870 0.029 0.000 1.076 86 L CA 2.582 57.435 54.840 0.022 0.000 0.753 86 L CB 0.418 42.488 42.059 0.019 0.000 0.910 86 L HN 0.399 8.635 8.230 0.011 0.000 0.439 87 N N -1.168 117.546 118.700 0.022 0.000 2.091 87 N HA -0.514 4.242 4.740 0.027 0.000 0.193 87 N C 2.055 177.586 175.510 0.035 0.000 1.021 87 N CA 3.593 56.658 53.050 0.025 0.000 0.862 87 N CB -0.515 37.982 38.487 0.016 0.000 1.018 87 N HN -0.284 8.135 8.380 0.016 -0.029 0.429 88 K N -0.265 120.151 120.400 0.028 0.000 2.032 88 K HA -0.314 4.025 4.320 0.030 0.000 0.209 88 K C 1.723 178.366 176.600 0.072 0.000 1.048 88 K CA 2.981 59.287 56.287 0.031 0.000 0.927 88 K CB -0.284 32.217 32.500 0.002 0.000 0.712 88 K HN -0.001 8.566 8.250 0.019 -0.306 0.441 89 A N -1.757 121.108 122.820 0.076 0.000 1.972 89 A HA -0.224 4.210 4.320 0.189 0.000 0.219 89 A C 2.156 179.845 177.584 0.175 0.000 1.169 89 A CA 2.720 54.844 52.037 0.145 0.000 0.635 89 A CB -1.066 17.999 19.000 0.108 0.000 0.810 89 A HN -0.723 7.384 8.150 0.049 0.073 0.446 90 I N -1.393 119.240 120.570 0.105 0.000 2.142 90 I HA -0.638 3.574 4.170 0.070 0.000 0.240 90 I C 2.041 178.210 176.117 0.088 0.000 1.078 90 I CA 4.135 65.483 61.300 0.078 0.000 1.343 90 I CB -0.410 37.619 38.000 0.048 0.000 1.046 90 I HN -0.206 7.931 8.210 0.079 0.121 0.405 91 K N -1.546 118.911 120.400 0.095 0.000 2.103 91 K HA -0.350 4.006 4.320 0.060 0.000 0.207 91 K C 2.419 179.108 176.600 0.149 0.000 1.048 91 K CA 2.513 58.854 56.287 0.091 0.000 0.930 91 K CB -0.820 31.723 32.500 0.071 0.000 0.716 91 K HN -0.641 7.660 8.250 0.085 0.000 0.444 92 F N 1.597 121.565 119.950 0.029 0.000 2.026 92 F HA -0.403 4.163 4.527 0.066 0.000 0.296 92 F C 1.459 177.300 175.800 0.067 0.000 1.133 92 F CA 2.829 60.862 58.000 0.055 0.000 1.188 92 F CB -0.211 38.820 39.000 0.051 0.000 0.968 92 F HN -0.514 7.870 8.300 0.297 0.095 0.476 93 K N -0.925 119.423 120.400 -0.085 0.000 2.113 93 K HA -0.382 3.695 4.320 -0.406 0.000 0.208 93 K C 2.492 179.010 176.600 -0.136 0.000 1.047 93 K CA 2.657 58.824 56.287 -0.199 0.000 0.928 93 K CB -0.655 31.812 32.500 -0.054 0.000 0.716 93 K HN -0.392 7.945 8.250 0.144 0.000 0.446 94 I N -0.515 120.029 120.570 -0.043 0.000 2.058 94 I HA -0.563 3.593 4.170 -0.024 0.000 0.235 94 I C 1.684 177.798 176.117 -0.005 0.000 1.053 94 I CA 4.124 65.415 61.300 -0.016 0.000 1.313 94 I CB -0.038 37.971 38.000 0.016 0.000 1.039 94 I HN -0.433 7.762 8.210 -0.001 0.015 0.396 95 L N -2.250 118.997 121.223 0.041 0.000 2.137 95 L HA -0.465 3.968 4.340 0.156 0.000 0.213 95 L C 2.578 179.534 176.870 0.143 0.000 1.085 95 L CA 3.145 58.079 54.840 0.156 0.000 0.760 95 L CB -0.656 41.535 42.059 0.220 0.000 0.893 95 L HN -0.555 7.701 8.230 0.043 0.000 0.434 96 I N -2.626 117.911 120.570 -0.055 0.000 2.286 96 I HA -0.523 3.517 4.170 -0.216 0.000 0.245 96 I C 1.549 177.545 176.117 -0.202 0.000 1.104 96 I CA 3.909 65.085 61.300 -0.206 0.000 1.397 96 I CB -0.457 37.323 38.000 -0.366 0.000 1.072 96 I HN -0.364 7.652 8.210 -0.122 0.121 0.417 97 N N -0.037 118.583 118.700 -0.134 0.000 2.069 97 N HA -0.383 4.280 4.740 -0.128 0.000 0.191 97 N C 1.953 177.420 175.510 -0.072 0.000 1.031 97 N CA 3.551 56.540 53.050 -0.101 0.000 0.852 97 N CB -0.144 38.306 38.487 -0.061 0.000 1.018 97 N HN -0.286 7.934 8.380 -0.117 0.090 0.423 98 K N -0.852 119.532 120.400 -0.027 0.000 2.148 98 K HA -0.249 4.224 4.320 0.022 -0.140 0.204 98 K C 2.285 178.866 176.600 -0.032 0.000 1.050 98 K CA 2.579 58.871 56.287 0.010 0.000 0.942 98 K CB -0.462 32.075 32.500 0.062 0.000 0.724 98 K HN -0.555 7.688 8.250 -0.012 0.000 0.446 99 M N -0.936 118.596 119.600 -0.114 0.000 2.159 99 M HA -0.376 3.990 4.480 -0.190 0.000 0.263 99 M C 1.202 177.302 176.300 -0.335 0.000 1.063 99 M CA 3.717 58.849 55.300 -0.280 0.000 1.110 99 M CB -0.112 32.171 32.600 -0.529 0.000 1.374 99 M HN -0.606 7.513 8.290 -0.094 0.115 0.411 100 R N -2.154 118.153 120.500 -0.322 0.000 2.073 100 R HA -0.181 3.968 4.340 -0.319 0.000 0.229 100 R C 1.519 177.816 176.300 -0.006 0.000 1.120 100 R CA 2.325 58.291 56.100 -0.223 0.000 0.967 100 R CB 0.271 30.457 30.300 -0.190 0.000 0.862 100 R HN -0.572 7.421 8.270 -0.288 0.104 0.436 101 D N -2.787 117.632 120.400 0.031 0.000 2.144 101 D HA -0.142 4.669 4.640 0.284 0.000 0.199 101 D C 0.117 176.465 176.300 0.080 0.000 0.984 101 D CA 2.080 56.170 54.000 0.149 0.000 0.834 101 D CB 0.300 41.196 40.800 0.160 0.000 0.955 101 D HN -0.611 7.675 8.370 -0.016 0.075 0.465 102 S N -3.759 111.955 115.700 0.023 0.000 3.319 102 S HA -0.397 4.074 4.470 0.000 0.000 0.319 102 S C -0.365 174.226 174.600 -0.015 0.000 1.236 102 S CA 0.912 59.114 58.200 0.003 0.000 0.964 102 S CB -0.690 62.514 63.200 0.008 0.000 1.040 102 S HN -0.332 7.965 8.310 0.000 0.013 0.620 103 K N -1.561 118.835 120.400 -0.007 0.000 5.728 103 K HA -0.256 4.053 4.320 -0.018 0.000 0.427 103 K C -1.187 175.330 176.600 -0.139 0.000 1.056 103 K CA 0.642 56.904 56.287 -0.041 0.000 1.274 103 K CB 0.158 32.649 32.500 -0.015 0.000 1.831 103 K HN -0.005 8.191 8.250 0.030 0.072 0.384 104 L N 3.281 124.326 121.223 -0.296 0.000 2.639 104 L HA 0.066 4.215 4.340 -0.318 0.000 0.183 104 L C 0.271 176.849 176.870 -0.487 0.000 1.308 104 L CA 2.208 56.760 54.840 -0.480 0.000 0.875 104 L CB 0.740 42.265 42.059 -0.891 0.000 1.189 104 L HN -0.183 7.874 8.230 -0.288 0.000 0.523 105 E N -4.823 114.914 120.200 -0.772 0.000 3.923 105 E HA 0.016 4.204 4.350 -0.270 0.000 0.169 105 E C -1.375 174.991 176.600 -0.390 0.000 1.035 105 E CA 0.171 56.277 56.400 -0.490 0.000 1.513 105 E CB 0.621 30.081 29.700 -0.400 0.000 1.154 105 E HN -0.212 7.358 8.360 -1.316 0.000 0.396 106 W N -1.955 119.345 121.300 -0.001 0.000 2.518 106 W HA 0.257 4.916 4.660 -0.002 0.000 0.352 106 W C -1.095 175.423 176.519 -0.001 0.000 0.952 106 W CA -0.868 56.475 57.345 -0.002 0.000 1.624 106 W CB 1.138 30.596 29.460 -0.005 0.000 1.135 106 W HN -0.273 7.801 8.180 -0.176 0.000 0.540 107 K N 1.728 122.211 120.400 0.138 0.000 2.572 107 K HA 0.268 4.652 4.320 0.106 0.000 0.244 107 K C -1.329 175.301 176.600 0.049 0.000 0.965 107 K CA -0.438 55.904 56.287 0.092 0.000 0.943 107 K CB 0.041 32.587 32.500 0.075 0.000 1.154 107 K HN -0.466 7.819 8.250 0.059 0.000 0.447 108 D N 0.000 120.430 120.400 0.050 0.000 6.856 108 D HA 0.000 4.653 4.640 0.022 0.000 0.175 108 D CA 0.000 54.019 54.000 0.032 0.000 0.868 108 D CB 0.000 40.820 40.800 0.033 0.000 0.688 108 D HN 0.000 8.408 8.370 0.063 0.000 0.683