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 2jow_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATPWSGYLD DVSAKFDTGV DNLQTQVTEA LDKLAAKPSD PALLAAYQSK DATA SEQUENCE LSEYNLYRNA QSNTVKVFKD IDAAILEHHH HHH 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 1 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 3.210 126.018 122.820 -0.021 0.000 2.609 2 A HA 0.891 5.175 4.320 -0.060 0.000 0.291 2 A C -1.810 175.761 177.584 -0.021 0.000 1.096 2 A CA -0.748 51.269 52.037 -0.035 0.000 0.684 2 A CB 1.981 20.966 19.000 -0.025 0.000 1.282 2 A HN 0.741 8.885 8.150 -0.010 0.000 0.412 3 T N 0.163 114.690 114.554 -0.045 0.000 2.910 3 T HA 0.174 4.540 4.350 0.028 0.000 0.293 3 T C -1.821 172.914 174.700 0.059 0.000 1.015 3 T CA -1.591 60.515 62.100 0.010 0.000 1.094 3 T CB -0.052 68.828 68.868 0.020 0.000 0.968 3 T HN -0.219 7.956 8.240 -0.108 0.000 0.521 4 P HA 0.080 4.510 4.420 0.018 0.000 0.268 4 P C 1.113 178.440 177.300 0.045 0.000 1.204 4 P CA -0.909 62.183 63.100 -0.012 0.000 0.768 4 P CB 0.570 32.187 31.700 -0.138 0.000 0.842 5 W N 4.038 125.395 121.300 0.095 0.000 2.364 5 W HA -0.281 4.472 4.660 0.155 0.000 0.281 5 W C 0.766 177.351 176.519 0.110 0.000 1.219 5 W CA 2.167 59.578 57.345 0.109 0.000 1.220 5 W CB -0.961 28.526 29.460 0.045 0.000 1.127 5 W HN 0.305 8.566 8.180 0.136 0.000 0.556 6 S N 0.209 115.569 115.700 -0.567 0.000 2.442 6 S HA -0.222 4.065 4.470 -0.305 0.000 0.236 6 S C 1.292 175.777 174.600 -0.191 0.000 1.007 6 S CA 1.680 59.581 58.200 -0.498 0.000 0.965 6 S CB -0.971 61.752 63.200 -0.796 0.000 0.773 6 S HN -0.270 7.347 8.310 -1.104 0.030 0.504 7 G N -1.136 107.580 108.800 -0.140 0.000 2.880 7 G HA2 0.005 3.796 3.960 -0.281 0.000 0.209 7 G HA3 0.005 3.775 3.960 -0.317 0.000 0.209 7 G C -0.512 174.039 174.900 -0.582 0.000 1.157 7 G CA 0.299 45.221 45.100 -0.298 0.000 0.779 7 G HN -0.148 8.062 8.290 -0.072 0.037 0.539 8 Y N -2.965 117.361 120.300 0.043 0.000 2.779 8 Y HA 0.220 4.800 4.550 0.050 0.000 0.251 8 Y C -0.235 175.736 175.900 0.118 0.000 1.145 8 Y CA -0.977 57.166 58.100 0.071 0.000 1.201 8 Y CB 0.653 39.153 38.460 0.066 0.000 1.281 8 Y HN -0.468 7.737 8.280 0.175 0.180 0.563 9 L N 2.111 123.473 121.223 0.232 0.000 2.043 9 L HA -0.361 4.189 4.340 0.351 0.000 0.212 9 L C 0.471 177.457 176.870 0.193 0.000 1.075 9 L CA 3.340 58.343 54.840 0.273 0.000 0.752 9 L CB 0.095 42.327 42.059 0.288 0.000 0.891 9 L HN -0.704 7.624 8.230 0.164 0.000 0.432 10 D N -5.453 115.029 120.400 0.137 0.000 2.332 10 D HA -0.177 4.537 4.640 0.122 0.000 0.244 10 D C -0.431 175.930 176.300 0.102 0.000 1.136 10 D CA 1.755 55.820 54.000 0.108 0.000 0.884 10 D CB -0.412 40.430 40.800 0.070 0.000 0.906 10 D HN -0.199 8.236 8.370 0.109 0.000 0.520 11 D N -2.286 118.192 120.400 0.131 0.000 2.409 11 D HA 0.042 4.734 4.640 0.085 0.000 0.301 11 D C 1.551 177.917 176.300 0.110 0.000 1.095 11 D CA 1.117 55.187 54.000 0.116 0.000 0.929 11 D CB 1.816 42.702 40.800 0.144 0.000 1.623 11 D HN -0.465 7.872 8.370 0.163 0.131 0.506 12 V N 0.617 120.613 119.914 0.137 0.000 2.283 12 V HA -0.239 3.915 4.120 0.058 0.000 0.243 12 V C 1.117 177.266 176.094 0.092 0.000 1.039 12 V CA 4.028 66.388 62.300 0.099 0.000 1.016 12 V CB -0.037 31.870 31.823 0.139 0.000 0.650 12 V HN -0.041 8.258 8.190 0.183 0.000 0.449 13 S N -1.053 114.727 115.700 0.134 0.000 2.387 13 S HA -0.143 4.418 4.470 0.152 0.000 0.226 13 S C 1.862 176.634 174.600 0.288 0.000 1.026 13 S CA 2.266 60.579 58.200 0.187 0.000 0.972 13 S CB 0.312 63.622 63.200 0.182 0.000 0.814 13 S HN -0.025 8.381 8.310 0.160 0.000 0.477 14 A N 0.578 123.509 122.820 0.185 0.000 2.178 14 A HA -0.267 4.104 4.320 0.084 0.000 0.218 14 A C 1.660 179.255 177.584 0.019 0.000 1.157 14 A CA 2.345 54.433 52.037 0.085 0.000 0.689 14 A CB -0.784 18.243 19.000 0.045 0.000 0.787 14 A HN -0.427 7.820 8.150 0.161 0.000 0.465 15 K N -0.114 120.338 120.400 0.086 0.000 2.160 15 K HA -0.362 3.983 4.320 0.042 0.000 0.206 15 K C 1.618 178.290 176.600 0.120 0.000 1.047 15 K CA 2.551 58.888 56.287 0.085 0.000 0.930 15 K CB -0.720 31.840 32.500 0.099 0.000 0.720 15 K HN -0.635 7.644 8.250 0.112 0.038 0.450 16 F N -0.118 119.899 119.950 0.112 0.000 2.171 16 F HA -0.144 4.549 4.527 0.277 0.000 0.300 16 F C 1.081 176.945 175.800 0.107 0.000 1.090 16 F CA 1.591 59.699 58.000 0.180 0.000 1.293 16 F CB -0.344 38.765 39.000 0.181 0.000 1.013 16 F HN 0.150 8.532 8.300 0.353 0.129 0.486 17 D N -2.372 117.474 120.400 -0.924 0.000 2.310 17 D HA -0.176 3.623 4.640 -1.401 0.000 0.212 17 D C 1.048 177.099 176.300 -0.416 0.000 0.965 17 D CA 2.716 56.154 54.000 -0.936 0.000 0.879 17 D CB -0.051 40.339 40.800 -0.683 0.000 0.921 17 D HN -0.283 7.566 8.370 -0.677 0.115 0.510 18 T N -2.528 111.876 114.554 -0.250 0.000 3.000 18 T HA -0.022 4.228 4.350 -0.166 0.000 0.248 18 T C 1.127 175.744 174.700 -0.138 0.000 1.034 18 T CA 0.977 62.984 62.100 -0.155 0.000 1.060 18 T CB 0.419 69.233 68.868 -0.090 0.000 0.983 18 T HN -0.749 7.326 8.240 -0.209 0.039 0.482 19 G N 1.773 110.509 108.800 -0.106 0.000 2.394 19 G HA2 -0.169 3.762 3.960 -0.048 0.000 0.215 19 G HA3 -0.169 3.859 3.960 0.113 0.000 0.215 19 G C 1.024 175.558 174.900 -0.611 0.000 1.165 19 G CA 1.581 46.617 45.100 -0.108 0.000 0.784 19 G HN -0.105 8.149 8.290 -0.060 0.000 0.535 20 V N 0.816 120.216 119.914 -0.857 0.000 2.392 20 V HA -0.407 2.602 4.120 -1.851 0.000 0.249 20 V C 0.796 176.642 176.094 -0.412 0.000 1.059 20 V CA 4.231 65.975 62.300 -0.926 0.000 1.051 20 V CB 0.235 31.955 31.823 -0.171 0.000 0.658 20 V HN 0.219 8.157 8.190 -0.421 0.000 0.455 21 D N -3.726 116.500 120.400 -0.290 0.000 2.264 21 D HA -0.249 4.286 4.640 -0.176 0.000 0.208 21 D C 0.799 177.012 176.300 -0.146 0.000 0.966 21 D CA 2.966 56.853 54.000 -0.188 0.000 0.864 21 D CB -0.268 40.436 40.800 -0.159 0.000 0.933 21 D HN 0.327 8.434 8.370 -0.300 0.082 0.499 22 N N -0.766 117.842 118.700 -0.152 0.000 2.309 22 N HA -0.156 4.548 4.740 -0.060 0.000 0.182 22 N C 2.139 177.614 175.510 -0.058 0.000 1.018 22 N CA 2.525 55.525 53.050 -0.083 0.000 0.876 22 N CB -0.060 38.397 38.487 -0.050 0.000 0.972 22 N HN -0.483 7.642 8.380 -0.205 0.132 0.434 23 L N 0.525 121.694 121.223 -0.090 0.000 2.127 23 L HA -0.057 4.306 4.340 0.038 0.000 0.203 23 L C 1.552 178.404 176.870 -0.029 0.000 1.080 23 L CA 2.383 57.227 54.840 0.006 0.000 0.768 23 L CB -0.789 41.344 42.059 0.124 0.000 0.924 23 L HN -0.453 7.516 8.230 -0.205 0.138 0.444 24 Q N -0.499 119.228 119.800 -0.121 0.000 2.061 24 Q HA -0.320 3.848 4.340 -0.286 0.000 0.204 24 Q C 2.613 178.552 176.000 -0.102 0.000 0.984 24 Q CA 3.389 59.078 55.803 -0.190 0.000 0.846 24 Q CB -0.471 28.137 28.738 -0.216 0.000 0.902 24 Q HN 0.584 8.651 8.270 -0.142 0.118 0.421 25 T N 1.276 115.786 114.554 -0.075 0.000 2.720 25 T HA -0.404 3.921 4.350 -0.042 0.000 0.268 25 T C 1.540 176.231 174.700 -0.016 0.000 1.037 25 T CA 4.519 66.593 62.100 -0.043 0.000 1.144 25 T CB -0.186 68.657 68.868 -0.041 0.000 0.864 25 T HN 0.306 8.374 8.240 -0.088 0.119 0.444 26 Q N 0.758 120.553 119.800 -0.008 0.000 2.030 26 Q HA -0.355 3.997 4.340 0.020 0.000 0.204 26 Q C 2.432 178.454 176.000 0.036 0.000 0.986 26 Q CA 3.521 59.334 55.803 0.017 0.000 0.843 26 Q CB 0.134 28.886 28.738 0.025 0.000 0.904 26 Q HN -0.587 7.671 8.270 -0.019 0.000 0.420 27 V N -2.238 117.691 119.914 0.025 0.000 2.407 27 V HA -0.390 3.772 4.120 0.070 0.000 0.248 27 V C 1.657 177.849 176.094 0.163 0.000 1.055 27 V CA 4.495 66.831 62.300 0.060 0.000 1.049 27 V CB -0.300 31.502 31.823 -0.036 0.000 0.662 27 V HN 0.261 8.449 8.190 -0.003 0.000 0.455 28 T N 2.722 117.319 114.554 0.073 0.000 2.915 28 T HA -0.319 4.084 4.350 0.088 0.000 0.269 28 T C 2.283 177.009 174.700 0.043 0.000 1.071 28 T CA 5.126 67.260 62.100 0.056 0.000 1.132 28 T CB -0.622 68.245 68.868 -0.001 0.000 0.878 28 T HN 0.375 8.514 8.240 0.013 0.109 0.479 29 E N 1.624 121.850 120.200 0.042 0.000 2.216 29 E HA -0.159 4.200 4.350 0.015 0.000 0.192 29 E C 1.836 178.468 176.600 0.052 0.000 0.988 29 E CA 2.454 58.873 56.400 0.032 0.000 0.834 29 E CB -0.221 29.491 29.700 0.021 0.000 0.772 29 E HN 0.034 8.323 8.360 0.037 0.094 0.479 30 A N 0.233 123.116 122.820 0.105 0.000 1.933 30 A HA -0.258 4.122 4.320 0.101 0.000 0.218 30 A C 1.731 179.382 177.584 0.112 0.000 1.175 30 A CA 3.138 55.266 52.037 0.151 0.000 0.628 30 A CB -0.393 18.756 19.000 0.248 0.000 0.814 30 A HN -0.040 8.104 8.150 0.116 0.075 0.444 31 L N -2.007 119.268 121.223 0.088 0.000 2.141 31 L HA -0.300 3.802 4.340 -0.396 0.000 0.209 31 L C 1.149 177.958 176.870 -0.101 0.000 1.094 31 L CA 2.838 57.580 54.840 -0.163 0.000 0.763 31 L CB -0.067 41.904 42.059 -0.147 0.000 0.908 31 L HN 0.204 8.395 8.230 0.217 0.170 0.437 32 D N -0.988 119.391 120.400 -0.036 0.000 2.182 32 D HA -0.323 4.292 4.640 -0.043 0.000 0.201 32 D C 1.721 178.001 176.300 -0.034 0.000 0.986 32 D CA 3.405 57.386 54.000 -0.032 0.000 0.847 32 D CB -0.055 40.737 40.800 -0.014 0.000 0.942 32 D HN 0.284 8.444 8.370 -0.004 0.208 0.467 33 K N -2.159 118.225 120.400 -0.026 0.000 2.076 33 K HA -0.150 4.159 4.320 -0.019 0.000 0.204 33 K C 2.094 178.664 176.600 -0.051 0.000 1.051 33 K CA 1.742 58.015 56.287 -0.023 0.000 0.949 33 K CB -0.593 31.908 32.500 0.002 0.000 0.726 33 K HN -0.649 7.497 8.250 -0.011 0.098 0.443 34 L N -0.875 120.290 121.223 -0.098 0.000 2.376 34 L HA -0.101 4.180 4.340 -0.099 0.000 0.219 34 L C 2.361 179.147 176.870 -0.141 0.000 1.133 34 L CA 1.890 56.639 54.840 -0.152 0.000 0.816 34 L CB -0.146 41.723 42.059 -0.316 0.000 0.933 34 L HN 0.020 8.018 8.230 -0.100 0.172 0.449 35 A N -1.466 121.281 122.820 -0.121 0.000 2.072 35 A HA -0.091 4.173 4.320 -0.094 0.000 0.216 35 A C 0.417 177.966 177.584 -0.058 0.000 1.156 35 A CA 2.186 54.169 52.037 -0.088 0.000 0.701 35 A CB -0.520 18.430 19.000 -0.083 0.000 0.816 35 A HN 0.491 8.438 8.150 -0.121 0.131 0.458 36 A N -1.096 121.695 122.820 -0.049 0.000 1.861 36 A HA -0.213 4.090 4.320 -0.029 0.000 0.212 36 A C 0.175 177.743 177.584 -0.028 0.000 1.199 36 A CA 1.575 53.592 52.037 -0.032 0.000 0.613 36 A CB 0.688 19.673 19.000 -0.025 0.000 0.846 36 A HN -0.675 7.270 8.150 -0.055 0.172 0.446 37 K N -3.095 117.288 120.400 -0.029 0.000 3.278 37 K HA 0.428 4.736 4.320 -0.019 0.000 0.200 37 K C -2.157 174.428 176.600 -0.025 0.000 1.107 37 K CA -3.209 53.065 56.287 -0.022 0.000 0.923 37 K CB 0.313 32.805 32.500 -0.013 0.000 0.787 37 K HN -0.195 8.034 8.250 -0.035 0.000 0.481 38 P HA -0.319 4.105 4.420 -0.069 -0.046 0.235 38 P C 0.708 177.990 177.300 -0.030 0.000 0.775 38 P CA 2.191 65.262 63.100 -0.048 0.000 1.099 38 P CB -0.310 31.358 31.700 -0.055 0.000 0.733 39 S N -3.971 111.720 115.700 -0.016 0.000 2.660 39 S HA -0.169 4.304 4.470 0.004 0.000 0.228 39 S C -0.028 174.576 174.600 0.007 0.000 0.966 39 S CA -0.191 58.009 58.200 -0.000 0.000 0.940 39 S CB -0.712 62.489 63.200 0.003 0.000 0.773 39 S HN -0.333 7.967 8.310 -0.017 0.000 0.535 40 D N 4.980 125.382 120.400 0.003 0.000 2.536 40 D HA 0.000 4.645 4.640 0.008 0.000 0.260 40 D C 0.015 176.326 176.300 0.018 0.000 1.270 40 D CA -0.788 53.217 54.000 0.008 0.000 0.934 40 D CB 1.108 41.910 40.800 0.004 0.000 1.129 40 D HN -0.657 7.607 8.370 -0.005 0.103 0.533 41 P HA -0.116 4.326 4.420 0.037 0.000 0.223 41 P C 0.859 178.179 177.300 0.033 0.000 1.151 41 P CA 1.954 65.071 63.100 0.029 0.000 0.787 41 P CB 0.200 31.915 31.700 0.024 0.000 0.788 42 A N -1.702 121.134 122.820 0.026 0.000 1.902 42 A HA -0.125 4.212 4.320 0.027 0.000 0.217 42 A C 2.474 180.080 177.584 0.036 0.000 1.181 42 A CA 2.768 54.821 52.037 0.027 0.000 0.623 42 A CB -0.732 18.279 19.000 0.020 0.000 0.818 42 A HN 0.176 8.382 8.150 0.021 -0.043 0.443 43 L N -3.509 117.736 121.223 0.037 0.000 2.127 43 L HA 0.020 4.392 4.340 0.053 0.000 0.203 43 L C 1.672 178.592 176.870 0.084 0.000 1.080 43 L CA 2.977 57.847 54.840 0.049 0.000 0.768 43 L CB -0.332 41.744 42.059 0.028 0.000 0.924 43 L HN -0.563 7.957 8.230 0.028 -0.274 0.444 44 L N -0.445 120.824 121.223 0.077 0.000 2.083 44 L HA -0.236 4.204 4.340 0.167 0.000 0.209 44 L C 1.247 178.212 176.870 0.157 0.000 1.083 44 L CA 2.508 57.423 54.840 0.124 0.000 0.752 44 L CB -1.299 40.804 42.059 0.074 0.000 0.899 44 L HN 0.457 8.716 8.230 0.049 0.000 0.433 45 A N -1.727 121.150 122.820 0.096 0.000 2.016 45 A HA -0.195 4.173 4.320 0.081 0.000 0.217 45 A C 1.592 179.216 177.584 0.066 0.000 1.162 45 A CA 2.675 54.756 52.037 0.073 0.000 0.662 45 A CB -0.888 18.140 19.000 0.047 0.000 0.812 45 A HN 0.424 8.498 8.150 0.073 0.120 0.450 46 A N -0.412 122.455 122.820 0.078 0.000 1.930 46 A HA -0.234 4.113 4.320 0.045 0.000 0.217 46 A C 1.319 178.958 177.584 0.091 0.000 1.175 46 A CA 2.622 54.702 52.037 0.070 0.000 0.627 46 A CB -0.819 18.222 19.000 0.068 0.000 0.815 46 A HN -0.502 7.610 8.150 0.081 0.088 0.443 47 Y N 0.720 121.032 120.300 0.019 0.000 2.114 47 Y HA -0.487 4.076 4.550 0.021 0.000 0.284 47 Y C 1.463 177.384 175.900 0.034 0.000 1.143 47 Y CA 3.336 61.449 58.100 0.022 0.000 1.135 47 Y CB -0.038 38.431 38.460 0.015 0.000 0.980 47 Y HN 0.092 8.442 8.280 0.245 0.076 0.499 48 Q N -2.048 117.691 119.800 -0.102 0.000 2.291 48 Q HA -0.391 3.705 4.340 -0.406 0.000 0.205 48 Q C 2.408 178.333 176.000 -0.125 0.000 0.970 48 Q CA 2.659 58.358 55.803 -0.172 0.000 0.876 48 Q CB -1.151 27.590 28.738 0.006 0.000 0.935 48 Q HN 0.359 8.720 8.270 0.151 0.000 0.455 49 S N 0.593 116.255 115.700 -0.064 0.000 2.345 49 S HA -0.394 4.059 4.470 -0.028 0.000 0.220 49 S C 1.931 176.505 174.600 -0.044 0.000 1.031 49 S CA 3.516 61.696 58.200 -0.035 0.000 0.996 49 S CB -0.404 62.794 63.200 -0.003 0.000 0.882 49 S HN -0.135 7.964 8.310 -0.027 0.195 0.445 50 K N 1.560 121.923 120.400 -0.062 0.000 2.097 50 K HA -0.274 4.055 4.320 0.016 0.000 0.205 50 K C 2.252 178.838 176.600 -0.025 0.000 1.050 50 K CA 2.868 59.137 56.287 -0.030 0.000 0.938 50 K CB -0.160 32.333 32.500 -0.012 0.000 0.718 50 K HN -0.104 8.045 8.250 -0.063 0.063 0.442 51 L N -1.430 119.690 121.223 -0.172 0.000 2.081 51 L HA -0.310 4.050 4.340 0.034 0.000 0.212 51 L C 1.290 178.192 176.870 0.054 0.000 1.080 51 L CA 3.808 58.587 54.840 -0.103 0.000 0.754 51 L CB -0.267 41.531 42.059 -0.435 0.000 0.893 51 L HN 0.431 8.459 8.230 -0.337 0.000 0.433 52 S N -1.055 114.635 115.700 -0.017 0.000 2.377 52 S HA -0.237 4.215 4.470 -0.031 0.000 0.223 52 S C 1.943 176.541 174.600 -0.004 0.000 1.030 52 S CA 3.824 62.014 58.200 -0.018 0.000 0.970 52 S CB -0.354 62.829 63.200 -0.028 0.000 0.830 52 S HN -0.742 7.424 8.310 -0.061 0.108 0.473 53 E N 2.453 122.672 120.200 0.031 0.000 2.160 53 E HA -0.304 4.066 4.350 0.032 0.000 0.195 53 E C 2.208 178.881 176.600 0.123 0.000 0.991 53 E CA 2.595 59.031 56.400 0.059 0.000 0.810 53 E CB -0.447 29.295 29.700 0.070 0.000 0.742 53 E HN 0.118 8.317 8.360 0.020 0.173 0.466 54 Y N 0.613 120.945 120.300 0.052 0.000 2.242 54 Y HA -0.370 4.286 4.550 0.177 0.000 0.291 54 Y C 1.183 177.175 175.900 0.154 0.000 1.137 54 Y CA 3.281 61.448 58.100 0.112 0.000 1.181 54 Y CB -0.246 38.242 38.460 0.046 0.000 0.989 54 Y HN 0.464 8.774 8.280 0.238 0.114 0.527 55 N N -0.585 117.831 118.700 -0.473 0.000 2.309 55 N HA -0.232 4.132 4.740 -0.627 0.000 0.182 55 N C 2.000 177.387 175.510 -0.205 0.000 1.018 55 N CA 3.155 55.951 53.050 -0.423 0.000 0.876 55 N CB -0.356 37.957 38.487 -0.289 0.000 0.972 55 N HN -0.700 7.454 8.380 -0.234 0.085 0.434 56 L N -0.354 120.806 121.223 -0.106 0.000 2.156 56 L HA -0.251 4.028 4.340 -0.102 0.000 0.208 56 L C 1.523 178.341 176.870 -0.086 0.000 1.095 56 L CA 2.519 57.314 54.840 -0.076 0.000 0.770 56 L CB -1.016 41.025 42.059 -0.030 0.000 0.914 56 L HN 0.030 8.124 8.230 -0.073 0.092 0.439 57 Y N 0.874 121.148 120.300 -0.044 0.000 2.165 57 Y HA -0.574 3.985 4.550 0.014 0.000 0.286 57 Y C 1.528 177.414 175.900 -0.023 0.000 1.155 57 Y CA 4.334 62.436 58.100 0.003 0.000 1.164 57 Y CB -0.231 38.277 38.460 0.080 0.000 0.978 57 Y HN 0.495 8.673 8.280 0.135 0.183 0.513 58 R N -1.238 119.078 120.500 -0.307 0.000 2.096 58 R HA -0.307 3.839 4.340 -0.323 0.000 0.235 58 R C 2.001 178.126 176.300 -0.292 0.000 1.127 58 R CA 2.496 58.423 56.100 -0.289 0.000 0.968 58 R CB -0.572 29.600 30.300 -0.213 0.000 0.861 58 R HN -0.260 7.897 8.270 -0.073 0.069 0.440 59 N N -1.922 116.636 118.700 -0.238 0.000 2.142 59 N HA -0.152 4.489 4.740 -0.165 0.000 0.186 59 N C 2.013 177.406 175.510 -0.195 0.000 1.023 59 N CA 2.637 55.577 53.050 -0.183 0.000 0.852 59 N CB 0.048 38.454 38.487 -0.136 0.000 0.998 59 N HN -0.199 7.864 8.380 -0.216 0.188 0.424 60 A N 0.513 123.190 122.820 -0.238 0.000 1.933 60 A HA -0.241 3.981 4.320 -0.163 0.000 0.218 60 A C 1.195 178.623 177.584 -0.260 0.000 1.175 60 A CA 2.757 54.656 52.037 -0.229 0.000 0.628 60 A CB -0.611 18.256 19.000 -0.223 0.000 0.814 60 A HN 0.446 8.333 8.150 -0.255 0.110 0.444 61 Q N -4.406 115.161 119.800 -0.389 0.000 2.344 61 Q HA -0.142 4.083 4.340 -0.192 0.000 0.212 61 Q C -0.552 175.334 176.000 -0.190 0.000 0.943 61 Q CA 0.911 56.539 55.803 -0.292 0.000 0.955 61 Q CB -0.804 27.689 28.738 -0.410 0.000 1.000 61 Q HN -0.098 7.723 8.270 -0.570 0.107 0.488 62 S N -3.264 112.337 115.700 -0.165 0.000 3.053 62 S HA 0.206 4.611 4.470 -0.108 0.000 0.255 62 S C -0.640 173.901 174.600 -0.099 0.000 0.976 62 S CA -0.457 57.669 58.200 -0.123 0.000 1.159 62 S CB 0.609 63.733 63.200 -0.128 0.000 1.110 62 S HN -0.349 7.617 8.310 -0.186 0.232 0.633 63 N N 2.341 120.980 118.700 -0.102 0.000 2.677 63 N HA 0.184 4.876 4.740 -0.081 0.000 0.242 63 N C 2.104 177.557 175.510 -0.095 0.000 1.044 63 N CA 1.841 54.835 53.050 -0.094 0.000 0.934 63 N CB 1.244 39.668 38.487 -0.104 0.000 1.595 63 N HN 0.003 8.203 8.380 -0.120 0.108 0.459 64 T N 4.322 118.813 114.554 -0.105 0.000 2.685 64 T HA -0.326 3.871 4.350 -0.255 0.000 0.268 64 T C 1.435 176.136 174.700 0.003 0.000 1.034 64 T CA 3.841 65.863 62.100 -0.131 0.000 1.149 64 T CB -0.295 68.540 68.868 -0.056 0.000 0.860 64 T HN 0.265 8.438 8.240 -0.111 0.000 0.449 65 V N -2.271 117.697 119.914 0.090 0.000 2.546 65 V HA -0.296 3.961 4.120 0.228 0.000 0.254 65 V C 1.091 177.227 176.094 0.070 0.000 1.076 65 V CA 3.056 65.424 62.300 0.113 0.000 1.087 65 V CB -1.054 30.767 31.823 -0.003 0.000 0.674 65 V HN 0.352 8.558 8.190 0.026 0.000 0.470 66 K N -4.366 116.040 120.400 0.009 0.000 2.438 66 K HA 0.281 4.605 4.320 0.006 0.000 0.205 66 K C -0.747 175.830 176.600 -0.038 0.000 1.033 66 K CA -0.477 55.803 56.287 -0.013 0.000 1.089 66 K CB 0.124 32.603 32.500 -0.034 0.000 0.857 66 K HN -0.307 7.741 8.250 -0.020 0.190 0.522 67 V N -1.741 118.125 119.914 -0.081 0.000 3.307 67 V HA -0.035 4.016 4.120 -0.114 0.000 0.244 67 V C 1.167 177.146 176.094 -0.192 0.000 1.196 67 V CA 1.677 63.877 62.300 -0.167 0.000 1.132 67 V CB 1.282 32.946 31.823 -0.265 0.000 0.875 67 V HN -0.255 7.689 8.190 -0.080 0.198 0.468 68 F N 0.151 120.086 119.950 -0.026 0.000 2.202 68 F HA -0.432 4.088 4.527 -0.013 0.000 0.301 68 F C 1.705 177.495 175.800 -0.017 0.000 1.082 68 F CA 4.632 62.620 58.000 -0.020 0.000 1.313 68 F CB -0.862 38.122 39.000 -0.026 0.000 1.024 68 F HN 0.425 8.651 8.300 -0.123 0.000 0.495 69 K N -1.167 119.309 120.400 0.126 0.000 2.103 69 K HA -0.427 3.934 4.320 0.068 0.000 0.207 69 K C 1.554 178.174 176.600 0.033 0.000 1.048 69 K CA 3.467 59.790 56.287 0.061 0.000 0.930 69 K CB -0.664 31.854 32.500 0.031 0.000 0.716 69 K HN 0.168 8.488 8.250 0.128 0.006 0.444 70 D N -0.709 119.695 120.400 0.006 0.000 2.194 70 D HA -0.128 4.512 4.640 -0.001 0.000 0.204 70 D C 2.365 178.668 176.300 0.005 0.000 0.964 70 D CA 3.157 57.152 54.000 -0.009 0.000 0.846 70 D CB 0.095 40.870 40.800 -0.041 0.000 0.962 70 D HN -0.361 7.818 8.370 -0.012 0.184 0.490 71 I N -0.122 120.458 120.570 0.017 0.000 2.252 71 I HA -0.486 3.702 4.170 0.030 0.000 0.245 71 I C 1.302 177.459 176.117 0.067 0.000 1.102 71 I CA 3.647 64.975 61.300 0.048 0.000 1.385 71 I CB 0.098 38.151 38.000 0.088 0.000 1.064 71 I HN -0.400 7.814 8.210 0.007 0.000 0.414 72 D N -0.342 120.103 120.400 0.074 0.000 2.219 72 D HA -0.279 4.400 4.640 0.066 0.000 0.205 72 D C 2.030 178.361 176.300 0.052 0.000 0.970 72 D CA 3.440 57.478 54.000 0.063 0.000 0.851 72 D CB -0.008 40.830 40.800 0.063 0.000 0.943 72 D HN -0.074 8.349 8.370 0.088 0.000 0.488 73 A N -1.214 121.631 122.820 0.042 0.000 1.968 73 A HA -0.308 4.034 4.320 0.038 0.000 0.217 73 A C 1.394 179.009 177.584 0.051 0.000 1.169 73 A CA 2.786 54.845 52.037 0.037 0.000 0.638 73 A CB -0.584 18.428 19.000 0.020 0.000 0.812 73 A HN -0.071 7.920 8.150 0.037 0.182 0.446 74 A N -0.333 122.518 122.820 0.052 0.000 1.930 74 A HA -0.244 4.107 4.320 0.052 0.000 0.217 74 A C 2.073 179.729 177.584 0.120 0.000 1.175 74 A CA 2.908 54.984 52.037 0.064 0.000 0.627 74 A CB -0.672 18.355 19.000 0.045 0.000 0.815 74 A HN -0.317 7.761 8.150 0.044 0.098 0.443 75 I N -0.931 119.711 120.570 0.121 0.000 2.208 75 I HA -0.395 3.888 4.170 0.188 0.000 0.245 75 I C 1.883 178.096 176.117 0.160 0.000 1.097 75 I CA 1.951 63.334 61.300 0.139 0.000 1.363 75 I CB -0.929 37.116 38.000 0.076 0.000 1.051 75 I HN 0.103 8.368 8.210 0.092 0.000 0.413 76 L N 0.236 121.531 121.223 0.120 0.000 2.012 76 L HA -0.469 3.938 4.340 0.111 0.000 0.210 76 L C 1.831 178.820 176.870 0.199 0.000 1.073 76 L CA 4.034 58.948 54.840 0.125 0.000 0.748 76 L CB -0.415 41.685 42.059 0.069 0.000 0.891 76 L HN 0.087 8.192 8.230 0.089 0.178 0.431 77 E N -2.123 118.180 120.200 0.172 0.000 2.153 77 E HA -0.384 4.092 4.350 0.209 0.000 0.194 77 E C 2.326 179.102 176.600 0.294 0.000 0.988 77 E CA 2.794 59.314 56.400 0.199 0.000 0.811 77 E CB -0.605 29.159 29.700 0.108 0.000 0.746 77 E HN -0.209 8.226 8.360 0.125 0.000 0.466 78 H N 0.794 119.963 119.070 0.166 0.000 2.387 78 H HA -0.239 4.424 4.556 0.178 0.000 0.299 78 H C 1.893 177.371 175.328 0.250 0.000 1.090 78 H CA 2.834 58.992 56.048 0.183 0.000 1.332 78 H CB -0.013 29.821 29.762 0.120 0.000 1.386 78 H HN 0.148 8.425 8.280 0.305 0.186 0.516 79 H N -0.869 118.382 119.070 0.301 0.000 2.389 79 H HA -0.265 4.383 4.556 0.153 0.000 0.299 79 H C 2.636 178.122 175.328 0.264 0.000 1.081 79 H CA 3.338 59.508 56.048 0.203 0.000 1.345 79 H CB 0.375 30.201 29.762 0.107 0.000 1.393 79 H HN -0.365 8.173 8.280 0.431 0.000 0.520 80 H N 0.236 119.445 119.070 0.233 0.000 2.389 80 H HA -0.202 4.435 4.556 0.134 0.000 0.299 80 H C 2.165 177.615 175.328 0.204 0.000 1.081 80 H CA 2.987 59.145 56.048 0.183 0.000 1.345 80 H CB 0.399 30.271 29.762 0.182 0.000 1.393 80 H HN -0.616 7.866 8.280 0.475 0.082 0.520 81 H N -0.146 119.005 119.070 0.135 0.000 2.543 81 H HA -0.201 4.342 4.556 -0.022 0.000 0.286 81 H C 1.299 176.663 175.328 0.059 0.000 1.037 81 H CA 2.088 58.166 56.048 0.049 0.000 1.250 81 H CB -0.079 29.700 29.762 0.029 0.000 1.373 81 H HN 0.083 8.525 8.280 0.447 0.106 0.580 82 H N -1.606 117.477 119.070 0.022 0.000 2.489 82 H HA -0.256 4.299 4.556 -0.002 0.000 0.293 82 H C 0.467 175.743 175.328 -0.086 0.000 1.066 82 H CA 0.957 56.980 56.048 -0.042 0.000 1.305 82 H CB 0.284 29.994 29.762 -0.086 0.000 1.386 82 H HN -0.536 7.748 8.280 0.269 0.158 0.551 83 H N 0.000 118.937 119.070 -0.222 0.000 2.539 83 H HA 0.000 4.441 4.556 -0.192 0.000 0.296 83 H CA 0.000 55.897 56.048 -0.251 0.000 1.023 83 H CB 0.000 29.573 29.762 -0.314 0.000 1.292 83 H HN 0.000 8.222 8.280 -0.023 0.045 0.496