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 1nso_4_A DATA FIRST_RESID 1 DATA SEQUENCE WVQPITAQKP SLTLWLDDKM FTGLINTGAD VTIIKLEDWP PNWPITDTLT DATA SEQUENCE NLRGIGQSNN PKQSSKYLTW RDKENNSGLI KPFVIPNLPV NLWGRDLLSQ DATA SEQUENCE MKIMMAS 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 W HA 0.000 4.653 4.660 -0.012 0.000 0.303 1 W C 0.000 176.507 176.519 -0.020 0.000 1.175 1 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 1 W CB 0.000 29.440 29.460 -0.034 0.000 1.126 2 V N 1.790 121.845 119.914 0.234 0.000 2.617 2 V HA 0.116 4.295 4.120 0.097 0.000 0.298 2 V C -1.434 174.697 176.094 0.061 0.000 1.048 2 V CA -0.762 61.599 62.300 0.102 0.000 0.964 2 V CB 1.243 33.091 31.823 0.042 0.000 1.004 2 V HN 0.038 8.378 8.190 0.251 0.000 0.466 3 Q N 3.357 123.175 119.800 0.029 0.000 2.462 3 Q HA 0.518 4.854 4.340 -0.005 0.000 0.285 3 Q C -2.964 173.025 176.000 -0.018 0.000 1.035 3 Q CA -3.092 52.716 55.803 0.008 0.000 0.799 3 Q CB 0.622 29.378 28.738 0.030 0.000 1.452 3 Q HN 0.151 8.437 8.270 0.027 0.000 0.404 4 P HA 0.049 4.435 4.420 -0.057 0.000 0.271 4 P C -1.249 176.038 177.300 -0.023 0.000 1.220 4 P CA -0.025 63.053 63.100 -0.037 0.000 0.768 4 P CB 0.359 32.038 31.700 -0.035 0.000 0.848 5 I N 2.542 123.097 120.570 -0.025 0.000 2.533 5 I HA -0.090 4.077 4.170 -0.005 0.000 0.284 5 I C -0.065 176.049 176.117 -0.005 0.000 1.109 5 I CA -0.254 61.040 61.300 -0.010 0.000 1.412 5 I CB 0.818 38.816 38.000 -0.004 0.000 1.396 5 I HN -0.056 8.130 8.210 -0.041 0.000 0.543 6 T N 8.158 122.712 114.554 -0.001 0.000 2.882 6 T HA 0.047 4.396 4.350 -0.001 0.000 0.287 6 T C -0.708 173.995 174.700 0.004 0.000 1.014 6 T CA -0.495 61.605 62.100 0.001 0.000 1.049 6 T CB 1.054 69.923 68.868 0.001 0.000 1.001 6 T HN -0.234 8.007 8.240 0.000 0.000 0.525 7 A N 0.388 123.211 122.820 0.005 0.000 6.226 7 A HA -0.252 4.072 4.320 0.007 0.000 0.254 7 A C -0.977 176.614 177.584 0.011 0.000 2.160 7 A CA 0.519 52.560 52.037 0.008 0.000 0.705 7 A CB -0.459 18.546 19.000 0.008 0.000 1.036 7 A HN 0.020 8.172 8.150 0.003 0.000 0.366 8 Q N 1.175 120.984 119.800 0.015 0.000 2.454 8 Q HA 0.192 4.545 4.340 0.022 0.000 0.255 8 Q C -0.930 175.084 176.000 0.025 0.000 1.034 8 Q CA -0.385 55.431 55.803 0.021 0.000 0.736 8 Q CB -0.175 28.575 28.738 0.021 0.000 1.210 8 Q HN 0.113 8.392 8.270 0.014 0.000 0.500 9 K N 2.420 122.838 120.400 0.029 0.000 2.542 9 K HA 0.464 4.804 4.320 0.033 0.000 0.259 9 K C -2.449 174.178 176.600 0.045 0.000 0.932 9 K CA -2.918 53.388 56.287 0.032 0.000 0.820 9 K CB 0.634 33.148 32.500 0.024 0.000 1.345 9 K HN 0.026 8.293 8.250 0.029 0.000 0.432 10 P HA 0.141 4.801 4.420 0.090 -0.186 0.235 10 P C -1.457 175.887 177.300 0.073 0.000 1.720 10 P CA -0.061 63.082 63.100 0.072 0.000 1.003 10 P CB -1.673 30.065 31.700 0.064 0.000 1.968 11 S N 0.975 116.718 115.700 0.072 0.000 2.680 11 S HA 0.452 5.184 4.470 0.085 -0.211 0.262 11 S C -1.674 172.967 174.600 0.068 0.000 1.138 11 S CA -0.044 58.196 58.200 0.067 0.000 1.072 11 S CB 2.787 66.007 63.200 0.034 0.000 1.097 11 S HN 0.362 8.637 8.310 0.065 0.074 0.468 12 L N 4.739 126.029 121.223 0.113 0.000 2.493 12 L HA 0.391 4.750 4.340 0.031 0.000 0.265 12 L C -2.417 174.530 176.870 0.128 0.000 0.954 12 L CA -0.819 54.060 54.840 0.066 0.000 0.844 12 L CB 4.508 46.554 42.059 -0.021 0.000 1.302 12 L HN 0.276 8.615 8.230 0.181 0.000 0.405 13 T N 9.218 123.815 114.554 0.071 0.000 2.727 13 T HA 0.324 4.927 4.350 0.195 -0.136 0.298 13 T C -0.883 173.880 174.700 0.104 0.000 0.942 13 T CA 1.046 63.216 62.100 0.117 0.000 0.997 13 T CB -0.209 68.696 68.868 0.062 0.000 0.917 13 T HN 0.486 8.745 8.240 0.031 0.000 0.487 14 L N 3.377 124.747 121.223 0.245 0.000 2.397 14 L HA 0.868 5.263 4.340 0.092 0.000 0.251 14 L C -1.780 175.419 176.870 0.548 0.000 1.064 14 L CA -1.672 53.271 54.840 0.171 0.000 0.859 14 L CB 4.165 45.975 42.059 -0.414 0.000 1.468 14 L HN 0.526 9.042 8.230 0.477 0.000 0.411 15 W N -0.097 121.346 121.300 0.238 0.000 2.570 15 W HA 0.535 5.495 4.660 0.318 -0.109 0.337 15 W C -2.874 173.867 176.519 0.370 0.000 1.067 15 W CA -3.432 54.084 57.345 0.285 0.000 1.229 15 W CB 1.939 31.498 29.460 0.166 0.000 1.355 15 W HN 0.740 9.213 8.180 0.489 0.000 0.555 16 L N -4.593 116.708 121.223 0.129 0.000 2.445 16 L HA 0.711 5.154 4.340 -0.091 -0.158 0.262 16 L C 0.073 176.740 176.870 -0.339 0.000 0.974 16 L CA -0.749 54.033 54.840 -0.096 0.000 0.822 16 L CB 3.372 45.390 42.059 -0.068 0.000 1.339 16 L HN 0.462 8.665 8.230 0.131 0.105 0.409 17 D N 0.255 120.434 120.400 -0.368 0.000 2.772 17 D HA -0.404 4.068 4.640 -0.280 0.000 0.233 17 D C -0.873 175.159 176.300 -0.447 0.000 1.143 17 D CA 1.905 55.704 54.000 -0.335 0.000 0.700 17 D CB -0.897 39.754 40.800 -0.248 0.000 1.076 17 D HN 0.280 8.465 8.370 -0.308 0.000 0.430 18 D N -7.091 112.806 120.400 -0.837 0.000 2.800 18 D HA -0.287 3.111 4.640 -2.070 0.000 0.232 18 D C -1.161 174.813 176.300 -0.544 0.000 1.137 18 D CA 1.667 55.060 54.000 -1.011 0.000 0.718 18 D CB -0.504 40.023 40.800 -0.454 0.000 1.084 18 D HN 0.218 7.940 8.370 -1.057 0.014 0.432 19 K N -2.419 117.732 120.400 -0.415 0.000 2.589 19 K HA 0.119 4.516 4.320 0.128 0.000 0.253 19 K C -1.524 175.207 176.600 0.218 0.000 0.974 19 K CA -1.192 55.093 56.287 -0.003 0.000 0.835 19 K CB 2.443 34.899 32.500 -0.073 0.000 1.272 19 K HN -0.751 7.002 8.250 -0.644 0.110 0.444 20 M N 5.321 125.166 119.600 0.408 0.000 2.245 20 M HA -0.210 4.617 4.480 0.579 0.000 0.344 20 M C -1.063 175.515 176.300 0.463 0.000 1.170 20 M CA 1.936 57.512 55.300 0.460 0.000 1.135 20 M CB 0.524 33.346 32.600 0.369 0.000 1.574 20 M HN 0.350 8.880 8.290 0.399 0.000 0.452 21 F N 3.423 123.505 119.950 0.220 0.000 3.052 21 F HA 0.352 4.938 4.527 0.098 0.000 0.323 21 F C -2.229 173.689 175.800 0.196 0.000 1.178 21 F CA -0.401 57.680 58.000 0.135 0.000 0.892 21 F CB 4.030 43.050 39.000 0.033 0.000 1.416 21 F HN 0.769 9.252 8.300 0.501 0.117 0.488 22 T N -0.992 113.464 114.554 -0.164 0.000 2.940 22 T HA 0.505 5.119 4.350 0.209 -0.139 0.288 22 T C -1.075 173.679 174.700 0.090 0.000 1.033 22 T CA -2.062 60.042 62.100 0.006 0.000 1.033 22 T CB 2.594 71.350 68.868 -0.186 0.000 1.079 22 T HN -0.134 7.526 8.240 -0.967 0.000 0.496 23 G N 0.064 108.991 108.800 0.212 0.000 2.788 23 G HA2 0.295 4.177 3.960 -0.130 0.000 0.293 23 G HA3 0.295 4.063 3.960 -0.319 0.000 0.293 23 G C -2.862 172.128 174.900 0.150 0.000 1.392 23 G CA -0.382 44.722 45.100 0.006 0.000 0.810 23 G HN -0.120 8.369 8.290 0.331 0.000 0.508 24 L N -2.403 118.860 121.223 0.067 0.000 2.319 24 L HA 0.584 5.102 4.340 0.124 -0.103 0.281 24 L C -0.379 176.596 176.870 0.174 0.000 1.005 24 L CA -1.196 53.709 54.840 0.108 0.000 0.828 24 L CB 0.686 42.773 42.059 0.046 0.000 1.227 24 L HN 0.233 8.413 8.230 -0.084 0.000 0.415 25 I N 2.435 123.124 120.570 0.199 0.000 2.307 25 I HA -0.003 4.329 4.170 0.269 0.000 0.289 25 I C -0.909 175.294 176.117 0.143 0.000 1.021 25 I CA -1.012 60.412 61.300 0.207 0.000 1.224 25 I CB -0.088 38.016 38.000 0.173 0.000 1.376 25 I HN 0.187 8.395 8.210 0.170 0.105 0.470 26 N N 7.535 126.324 118.700 0.148 0.000 2.499 26 N HA 0.003 4.797 4.740 0.091 0.000 0.281 26 N C 0.262 175.833 175.510 0.102 0.000 1.098 26 N CA -0.264 52.853 53.050 0.111 0.000 0.979 26 N CB 1.837 40.388 38.487 0.107 0.000 1.121 26 N HN 0.295 8.786 8.380 0.185 0.000 0.466 27 T N 2.354 116.954 114.554 0.076 0.000 3.227 27 T HA -0.108 4.282 4.350 0.066 0.000 0.257 27 T C -0.745 173.991 174.700 0.060 0.000 1.162 27 T CA 0.586 62.724 62.100 0.063 0.000 1.051 27 T CB -0.345 68.552 68.868 0.048 0.000 0.953 27 T HN 0.448 8.729 8.240 0.068 0.000 0.535 28 G N -1.131 107.710 108.800 0.069 0.000 4.677 28 G HA2 0.098 4.092 3.960 0.056 0.000 0.225 28 G HA3 0.098 4.090 3.960 0.053 0.000 0.225 28 G C -1.767 173.177 174.900 0.073 0.000 0.876 28 G CA -0.335 44.802 45.100 0.061 0.000 0.652 28 G HN -0.676 7.704 8.290 0.079 -0.043 0.481 29 A N 0.465 123.339 122.820 0.091 0.000 2.462 29 A HA -0.026 4.435 4.320 0.114 -0.073 0.243 29 A C -1.529 176.102 177.584 0.078 0.000 1.076 29 A CA 0.179 52.280 52.037 0.108 0.000 0.773 29 A CB 1.463 20.555 19.000 0.153 0.000 1.010 29 A HN -0.531 7.676 8.150 0.096 0.000 0.493 30 D N -2.993 117.453 120.400 0.077 0.000 2.619 30 D HA -0.008 4.658 4.640 0.044 0.000 0.300 30 D C -0.923 175.414 176.300 0.062 0.000 1.502 30 D CA -0.062 53.972 54.000 0.057 0.000 0.865 30 D CB 1.813 42.643 40.800 0.050 0.000 1.343 30 D HN 0.427 8.853 8.370 0.093 0.000 0.447 31 V N -3.752 116.212 119.914 0.083 0.000 2.614 31 V HA 0.310 4.480 4.120 0.084 0.000 0.281 31 V C -1.470 174.696 176.094 0.121 0.000 1.031 31 V CA -0.603 61.755 62.300 0.097 0.000 0.899 31 V CB 1.773 33.659 31.823 0.105 0.000 1.037 31 V HN -0.843 7.406 8.190 0.098 0.000 0.456 32 T N 4.787 119.387 114.554 0.077 0.000 2.775 32 T HA 0.014 4.636 4.350 0.145 -0.185 0.281 32 T C -0.284 174.507 174.700 0.152 0.000 0.908 32 T CA 0.438 62.582 62.100 0.073 0.000 1.123 32 T CB -0.105 68.704 68.868 -0.100 0.000 0.879 32 T HN -0.037 8.227 8.240 0.041 0.000 0.547 33 I N 5.479 126.196 120.570 0.244 0.000 2.686 33 I HA 0.299 4.804 4.170 0.243 -0.190 0.295 33 I C -2.118 174.144 176.117 0.242 0.000 1.114 33 I CA -1.931 59.511 61.300 0.237 0.000 1.038 33 I CB 3.980 42.097 38.000 0.195 0.000 1.238 33 I HN 1.023 9.302 8.210 0.300 0.111 0.420 34 I N 6.583 127.280 120.570 0.212 0.000 2.497 34 I HA 0.158 4.386 4.170 0.098 0.000 0.284 34 I C -1.796 174.394 176.117 0.123 0.000 1.060 34 I CA -2.124 59.266 61.300 0.150 0.000 1.071 34 I CB 3.702 41.806 38.000 0.175 0.000 1.216 34 I HN 0.275 8.509 8.210 0.222 0.109 0.442 35 K N 7.651 128.098 120.400 0.078 0.000 2.457 35 K HA -0.139 4.342 4.320 0.070 -0.119 0.269 35 K C 0.254 176.912 176.600 0.097 0.000 0.969 35 K CA 0.665 56.993 56.287 0.069 0.000 0.921 35 K CB 0.049 32.572 32.500 0.040 0.000 0.940 35 K HN 0.250 8.532 8.250 0.053 0.000 0.517 36 L N 0.459 121.733 121.223 0.086 0.000 2.217 36 L HA -0.164 4.285 4.340 0.181 0.000 0.211 36 L C 2.230 179.254 176.870 0.257 0.000 1.107 36 L CA 2.853 57.776 54.840 0.138 0.000 0.783 36 L CB 0.301 42.353 42.059 -0.011 0.000 0.919 36 L HN 0.515 8.691 8.230 0.051 0.084 0.442 37 E N -3.280 117.000 120.200 0.134 0.000 2.267 37 E HA -0.279 4.144 4.350 0.122 0.000 0.197 37 E C 0.256 176.880 176.600 0.040 0.000 0.998 37 E CA 2.161 58.616 56.400 0.090 0.000 0.830 37 E CB -0.452 29.267 29.700 0.032 0.000 0.751 37 E HN 0.304 8.689 8.360 0.087 0.027 0.491 38 D N -3.140 117.287 120.400 0.045 0.000 2.367 38 D HA 0.144 4.718 4.640 -0.109 0.000 0.207 38 D C -0.771 175.516 176.300 -0.022 0.000 1.034 38 D CA 0.465 54.440 54.000 -0.041 0.000 0.861 38 D CB 1.146 41.904 40.800 -0.070 0.000 0.943 38 D HN -0.645 7.729 8.370 0.085 0.046 0.515 39 W N 1.390 122.622 121.300 -0.114 0.000 2.181 39 W HA -0.003 4.588 4.660 -0.115 0.000 0.335 39 W C -2.692 173.662 176.519 -0.275 0.000 1.310 39 W CA -2.316 54.941 57.345 -0.147 0.000 1.226 39 W CB 0.851 30.259 29.460 -0.086 0.000 1.155 39 W HN -0.534 7.638 8.180 0.317 0.198 0.565 40 P HA 0.235 4.043 4.420 -1.021 0.000 0.276 40 P C -1.745 174.243 177.300 -2.187 0.000 1.253 40 P CA -1.668 60.546 63.100 -1.477 0.000 0.766 40 P CB -0.133 30.732 31.700 -1.393 0.000 0.845 41 P HA -0.004 3.316 4.420 -1.833 0.000 0.242 41 P C -0.622 176.326 177.300 -0.586 0.000 1.197 41 P CA 0.733 63.087 63.100 -1.244 0.000 0.765 41 P CB 0.380 31.649 31.700 -0.719 0.000 0.936 42 N N -1.012 117.335 118.700 -0.587 0.000 2.166 42 N HA -0.184 4.463 4.740 -0.154 0.000 0.186 42 N C -0.587 174.932 175.510 0.015 0.000 1.019 42 N CA 1.050 53.961 53.050 -0.232 0.000 0.856 42 N CB 0.264 38.651 38.487 -0.167 0.000 0.993 42 N HN -0.053 7.758 8.380 -0.814 0.080 0.426 43 W N -2.307 119.019 121.300 0.044 0.000 2.844 43 W HA 0.501 5.233 4.660 0.120 0.000 0.340 43 W C -3.420 173.324 176.519 0.376 0.000 1.093 43 W CA -3.916 53.528 57.345 0.165 0.000 1.212 43 W CB -0.809 28.734 29.460 0.137 0.000 1.422 43 W HN -0.714 7.078 8.180 -0.627 0.011 0.515 44 P HA -0.003 4.681 4.420 0.441 0.000 0.275 44 P C -1.419 176.150 177.300 0.448 0.000 1.228 44 P CA -0.195 63.169 63.100 0.439 0.000 0.786 44 P CB 0.434 32.280 31.700 0.243 0.000 0.927 45 I N -3.495 117.140 120.570 0.109 0.000 3.322 45 I HA 0.355 4.634 4.170 0.182 0.000 0.313 45 I C 0.010 176.068 176.117 -0.100 0.000 1.129 45 I CA -2.472 58.834 61.300 0.010 0.000 0.963 45 I CB 1.723 39.582 38.000 -0.234 0.000 1.273 45 I HN -0.304 7.859 8.210 -0.077 0.000 0.473 46 T N -1.736 112.781 114.554 -0.061 0.000 2.652 46 T HA -0.107 4.216 4.350 -0.045 0.000 0.319 46 T C -0.388 174.235 174.700 -0.128 0.000 1.029 46 T CA 0.470 62.533 62.100 -0.061 0.000 0.990 46 T CB 0.809 69.671 68.868 -0.009 0.000 1.098 46 T HN -0.069 8.166 8.240 -0.007 0.000 0.520 47 D N -3.013 117.326 120.400 -0.102 0.000 1.104 47 D HA -0.056 4.532 4.640 -0.124 -0.023 0.867 47 D C -1.093 175.154 176.300 -0.088 0.000 0.379 47 D CA 1.335 55.266 54.000 -0.115 0.000 1.365 47 D CB 0.856 41.575 40.800 -0.135 0.000 1.172 47 D HN 0.213 8.508 8.370 -0.077 0.029 0.391 48 T N 0.358 114.869 114.554 -0.071 0.000 2.912 48 T HA 0.171 4.611 4.350 -0.063 -0.128 0.299 48 T C -1.852 172.819 174.700 -0.048 0.000 1.052 48 T CA -1.270 60.795 62.100 -0.058 0.000 0.996 48 T CB 1.560 70.399 68.868 -0.048 0.000 1.070 48 T HN -0.412 7.787 8.240 -0.068 0.000 0.465 49 L N 4.349 125.544 121.223 -0.046 0.000 2.235 49 L HA 0.522 4.843 4.340 -0.031 0.000 0.260 49 L C -1.808 175.044 176.870 -0.030 0.000 1.025 49 L CA -2.673 52.145 54.840 -0.037 0.000 0.836 49 L CB 4.073 46.106 42.059 -0.043 0.000 1.395 49 L HN 0.583 8.670 8.230 -0.050 0.113 0.443 50 T N -1.997 112.542 114.554 -0.024 0.000 2.743 50 T HA 0.085 4.423 4.350 -0.020 0.000 0.292 50 T C -0.912 173.776 174.700 -0.020 0.000 0.972 50 T CA -1.136 60.952 62.100 -0.020 0.000 0.967 50 T CB 0.536 69.395 68.868 -0.015 0.000 0.926 50 T HN -0.115 8.111 8.240 -0.023 0.000 0.459 51 N N 7.238 125.926 118.700 -0.020 0.000 2.762 51 N HA 0.187 4.917 4.740 -0.017 0.000 0.252 51 N C -1.980 173.521 175.510 -0.015 0.000 1.269 51 N CA -0.370 52.669 53.050 -0.019 0.000 0.799 51 N CB 1.218 39.692 38.487 -0.022 0.000 1.173 51 N HN 0.059 8.428 8.380 -0.020 0.000 0.516 52 L N 1.692 122.907 121.223 -0.013 0.000 2.260 52 L HA 0.179 4.606 4.340 -0.011 -0.093 0.289 52 L C 0.583 177.447 176.870 -0.010 0.000 1.057 52 L CA -0.934 53.899 54.840 -0.011 0.000 0.811 52 L CB -0.338 41.715 42.059 -0.009 0.000 1.184 52 L HN 0.148 8.371 8.230 -0.012 0.000 0.429 53 R N 4.464 124.958 120.500 -0.009 0.000 2.325 53 R HA -0.007 4.328 4.340 -0.008 0.000 0.214 53 R C 1.108 177.404 176.300 -0.007 0.000 0.961 53 R CA -0.022 56.073 56.100 -0.008 0.000 1.086 53 R CB 0.317 30.612 30.300 -0.008 0.000 1.037 53 R HN 0.054 8.216 8.270 -0.010 0.102 0.493 54 G N -0.011 108.785 108.800 -0.007 0.000 4.236 54 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.222 54 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.222 54 G C 0.479 175.376 174.900 -0.005 0.000 1.354 54 G CA 1.694 46.791 45.100 -0.005 0.000 0.966 54 G HN 0.054 8.238 8.290 -0.007 0.102 0.624 55 I N -1.957 118.610 120.570 -0.005 0.000 3.783 55 I HA 0.270 4.438 4.170 -0.005 0.000 0.310 55 I C -0.023 176.091 176.117 -0.005 0.000 1.274 55 I CA 0.432 61.729 61.300 -0.005 0.000 1.294 55 I CB 0.543 38.540 38.000 -0.004 0.000 1.051 55 I HN 0.330 8.450 8.210 -0.005 0.087 0.435 56 G N 1.468 110.265 108.800 -0.006 0.000 5.001 56 G HA2 0.325 4.280 3.960 -0.007 0.000 0.304 56 G HA3 0.325 4.280 3.960 -0.007 0.000 0.304 56 G C -1.536 173.359 174.900 -0.008 0.000 1.400 56 G CA -1.017 44.079 45.100 -0.007 0.000 1.029 56 G HN -0.208 7.950 8.290 -0.006 0.129 0.584 57 Q N -0.328 119.468 119.800 -0.008 0.000 2.436 57 Q HA -0.287 4.047 4.340 -0.009 0.000 0.292 57 Q C -0.879 175.115 176.000 -0.011 0.000 1.229 57 Q CA 0.885 56.683 55.803 -0.009 0.000 1.008 57 Q CB -1.339 27.394 28.738 -0.008 0.000 1.220 57 Q HN 0.006 8.272 8.270 -0.007 0.000 0.432 58 S N 3.302 118.995 115.700 -0.012 0.000 2.759 58 S HA 0.308 4.770 4.470 -0.014 0.000 0.310 58 S C -1.649 172.941 174.600 -0.017 0.000 1.123 58 S CA -1.538 56.653 58.200 -0.015 0.000 0.959 58 S CB 2.777 65.968 63.200 -0.016 0.000 1.172 58 S HN 0.121 8.424 8.310 -0.012 0.000 0.539 59 N N -0.028 118.659 118.700 -0.021 0.000 2.407 59 N HA 0.079 4.917 4.740 -0.023 -0.112 0.277 59 N C -1.213 174.278 175.510 -0.031 0.000 0.995 59 N CA -0.975 52.060 53.050 -0.025 0.000 0.903 59 N CB 1.408 39.880 38.487 -0.025 0.000 1.218 59 N HN 0.111 8.478 8.380 -0.021 0.000 0.487 60 N N 3.015 121.695 118.700 -0.033 0.000 2.255 60 N HA 0.033 4.749 4.740 -0.041 0.000 0.253 60 N C -1.826 173.652 175.510 -0.054 0.000 1.313 60 N CA -1.048 51.976 53.050 -0.042 0.000 0.912 60 N CB 0.274 38.737 38.487 -0.041 0.000 1.145 60 N HN 0.204 8.482 8.380 -0.030 0.084 0.511 61 P HA 0.321 4.691 4.420 -0.083 0.000 0.301 61 P C -2.086 175.142 177.300 -0.121 0.000 1.385 61 P CA -0.827 62.217 63.100 -0.094 0.000 0.902 61 P CB 0.806 32.442 31.700 -0.107 0.000 0.965 62 K N 3.908 124.245 120.400 -0.104 0.000 2.185 62 K HA 0.226 4.474 4.320 -0.119 0.000 0.269 62 K C -1.506 175.023 176.600 -0.117 0.000 0.987 62 K CA -1.317 54.909 56.287 -0.103 0.000 0.865 62 K CB 1.585 34.048 32.500 -0.061 0.000 1.090 62 K HN -0.118 8.053 8.250 -0.089 0.026 0.450 63 Q N 0.443 120.164 119.800 -0.131 0.000 2.337 63 Q HA 0.361 4.741 4.340 -0.062 -0.077 0.270 63 Q C 0.048 176.144 176.000 0.160 0.000 1.043 63 Q CA -2.117 53.649 55.803 -0.061 0.000 0.794 63 Q CB 2.407 30.993 28.738 -0.254 0.000 1.281 63 Q HN 0.182 8.362 8.270 -0.149 0.000 0.446 64 S N 2.853 118.625 115.700 0.119 0.000 2.572 64 S HA -0.133 4.417 4.470 0.134 0.000 0.262 64 S C 1.255 176.022 174.600 0.278 0.000 1.375 64 S CA 0.087 58.383 58.200 0.159 0.000 0.996 64 S CB 0.759 64.002 63.200 0.071 0.000 0.892 64 S HN -0.030 8.293 8.310 0.023 0.000 0.562 65 S N -0.572 115.258 115.700 0.216 0.000 2.549 65 S HA 0.247 4.931 4.470 0.054 -0.182 0.225 65 S C -0.716 173.999 174.600 0.191 0.000 1.039 65 S CA -0.065 58.211 58.200 0.127 0.000 0.942 65 S CB 1.489 64.719 63.200 0.049 0.000 0.881 65 S HN 0.127 8.570 8.310 0.221 0.000 0.503 66 K N 3.813 124.410 120.400 0.329 0.000 2.386 66 K HA -0.387 4.234 4.320 0.501 0.000 0.255 66 K C -1.696 175.158 176.600 0.424 0.000 1.134 66 K CA 0.931 57.504 56.287 0.477 0.000 1.203 66 K CB -0.212 32.669 32.500 0.635 0.000 0.768 66 K HN -0.895 7.571 8.250 0.360 0.000 0.501 67 Y N 0.854 121.265 120.300 0.185 0.000 2.307 67 Y HA -0.042 4.666 4.550 0.143 -0.072 0.324 67 Y C -1.620 174.402 175.900 0.204 0.000 1.238 67 Y CA -3.542 54.649 58.100 0.152 0.000 1.280 67 Y CB 1.003 39.511 38.460 0.081 0.000 1.248 67 Y HN -0.476 8.214 8.280 0.683 0.000 0.508 68 L N 2.576 123.835 121.223 0.060 0.000 2.334 68 L HA 0.324 4.561 4.340 -0.172 0.000 0.273 68 L C -0.996 175.861 176.870 -0.020 0.000 1.013 68 L CA -1.797 53.044 54.840 0.000 0.000 0.816 68 L CB 4.136 46.314 42.059 0.199 0.000 1.278 68 L HN 0.187 8.570 8.230 0.255 0.000 0.431 69 T N 0.886 115.369 114.554 -0.118 0.000 2.772 69 T HA 0.237 4.662 4.350 0.125 0.000 0.288 69 T C -1.923 172.914 174.700 0.228 0.000 0.994 69 T CA -0.867 61.246 62.100 0.021 0.000 0.951 69 T CB 0.700 69.489 68.868 -0.132 0.000 0.933 69 T HN 0.187 8.318 8.240 -0.182 0.000 0.447 70 W N 8.312 129.724 121.300 0.187 0.000 2.683 70 W HA 0.501 5.405 4.660 0.112 -0.177 0.329 70 W C -2.700 173.977 176.519 0.263 0.000 1.037 70 W CA -1.818 55.636 57.345 0.181 0.000 1.232 70 W CB 3.286 32.813 29.460 0.112 0.000 1.390 70 W HN 0.637 9.167 8.180 0.582 0.000 0.465 71 R N 3.341 124.060 120.500 0.365 0.000 2.707 71 R HA 0.598 4.990 4.340 0.060 -0.016 0.272 71 R C -2.035 174.301 176.300 0.060 0.000 1.011 71 R CA -1.981 54.236 56.100 0.195 0.000 0.893 71 R CB 3.495 33.986 30.300 0.318 0.000 1.233 71 R HN 0.906 9.525 8.270 0.583 0.000 0.464 72 D N 0.262 120.606 120.400 -0.093 0.000 2.377 72 D HA 0.127 4.679 4.640 -0.146 0.000 0.245 72 D C 0.797 176.980 176.300 -0.195 0.000 1.196 72 D CA -1.710 52.204 54.000 -0.144 0.000 0.962 72 D CB 1.050 41.762 40.800 -0.147 0.000 1.127 72 D HN 0.462 8.651 8.370 -0.082 0.132 0.471 73 K N -0.146 120.133 120.400 -0.203 0.000 2.259 73 K HA -0.411 3.668 4.320 -0.402 0.000 0.206 73 K C 1.203 177.625 176.600 -0.296 0.000 1.044 73 K CA 2.777 58.895 56.287 -0.282 0.000 0.931 73 K CB -0.046 32.342 32.500 -0.186 0.000 0.726 73 K HN 0.587 8.753 8.250 -0.141 0.000 0.467 74 E N -3.677 116.401 120.200 -0.204 0.000 2.512 74 E HA -0.153 4.093 4.350 -0.174 0.000 0.195 74 E C -0.334 176.180 176.600 -0.143 0.000 1.083 74 E CA 0.010 56.313 56.400 -0.161 0.000 0.873 74 E CB 0.025 29.659 29.700 -0.109 0.000 0.897 74 E HN -0.346 8.121 8.360 -0.169 -0.208 0.514 75 N N -2.200 116.382 118.700 -0.197 0.000 2.783 75 N HA -0.374 4.296 4.740 -0.118 0.000 0.247 75 N C -2.321 173.213 175.510 0.041 0.000 1.089 75 N CA 1.093 54.091 53.050 -0.086 0.000 0.690 75 N CB -1.275 37.177 38.487 -0.058 0.000 0.991 75 N HN 0.571 8.557 8.380 -0.294 0.218 0.552 76 N N -3.885 114.833 118.700 0.030 0.000 3.340 76 N HA 0.167 4.973 4.740 0.111 0.000 0.234 76 N C -1.852 173.672 175.510 0.024 0.000 1.196 76 N CA 0.194 53.278 53.050 0.056 0.000 0.958 76 N CB 2.276 40.779 38.487 0.028 0.000 1.608 76 N HN -0.619 7.816 8.380 -0.021 -0.068 0.515 77 S N -0.644 115.090 115.700 0.056 0.000 2.338 77 S HA 0.022 4.489 4.470 -0.005 0.000 0.144 77 S C -1.907 172.761 174.600 0.113 0.000 0.669 77 S CA 0.640 58.855 58.200 0.025 0.000 1.465 77 S CB 1.301 64.442 63.200 -0.100 0.000 0.950 77 S HN 0.348 8.715 8.310 0.096 0.000 0.294 78 G N -0.732 108.192 108.800 0.206 0.000 2.308 78 G HA2 0.140 4.172 3.960 0.120 0.000 0.288 78 G HA3 0.140 4.250 3.960 0.250 0.000 0.288 78 G C -3.514 171.591 174.900 0.342 0.000 1.722 78 G CA 0.654 45.891 45.100 0.229 0.000 0.924 78 G HN -0.348 8.075 8.290 0.220 0.000 0.732 79 L N -1.624 119.692 121.223 0.155 0.000 2.588 79 L HA 1.050 5.705 4.340 0.315 -0.127 0.263 79 L C -2.060 174.826 176.870 0.027 0.000 0.935 79 L CA -0.967 53.965 54.840 0.153 0.000 0.891 79 L CB 3.209 45.351 42.059 0.138 0.000 1.318 79 L HN -0.094 8.174 8.230 0.063 0.000 0.409 80 I N -1.860 118.677 120.570 -0.055 0.000 3.149 80 I HA 0.481 4.737 4.170 0.143 0.000 0.310 80 I C -2.372 173.792 176.117 0.078 0.000 1.343 80 I CA -1.787 59.503 61.300 -0.017 0.000 0.955 80 I CB 4.533 42.397 38.000 -0.226 0.000 1.309 80 I HN 0.246 8.411 8.210 -0.075 0.000 0.478 81 K N 0.073 120.526 120.400 0.089 0.000 2.263 81 K HA 0.452 4.921 4.320 0.250 0.000 0.282 81 K C -1.765 174.788 176.600 -0.078 0.000 1.089 81 K CA -1.711 54.630 56.287 0.091 0.000 0.907 81 K CB -1.148 31.363 32.500 0.019 0.000 1.148 81 K HN 0.079 8.349 8.250 0.033 0.000 0.470 82 P HA 0.176 4.537 4.420 -0.176 -0.047 0.332 82 P C -2.245 174.994 177.300 -0.101 0.000 1.298 82 P CA -1.706 61.355 63.100 -0.064 0.000 0.755 82 P CB 1.504 33.288 31.700 0.139 0.000 1.465 83 F N -2.866 117.143 119.950 0.099 0.000 2.426 83 F HA 0.515 5.296 4.527 0.070 -0.212 0.348 83 F C 0.481 176.327 175.800 0.075 0.000 1.124 83 F CA -2.392 55.652 58.000 0.073 0.000 1.008 83 F CB 2.155 41.184 39.000 0.048 0.000 1.139 83 F HN -0.451 7.968 8.300 0.198 0.000 0.452 84 V N 7.716 127.812 119.914 0.305 0.000 2.348 84 V HA 0.574 5.022 4.120 0.165 -0.229 0.270 84 V C -1.118 175.021 176.094 0.074 0.000 1.037 84 V CA -0.666 61.735 62.300 0.169 0.000 0.872 84 V CB 0.306 32.220 31.823 0.151 0.000 1.002 84 V HN 0.022 8.317 8.190 0.354 0.108 0.464 85 I N 4.268 124.868 120.570 0.050 0.000 2.530 85 I HA 0.472 4.617 4.170 -0.042 0.000 0.297 85 I C -1.552 174.556 176.117 -0.015 0.000 1.011 85 I CA -4.705 56.591 61.300 -0.007 0.000 1.107 85 I CB 1.062 39.058 38.000 -0.006 0.000 1.285 85 I HN 0.125 8.381 8.210 0.078 0.000 0.436 86 P HA 0.175 4.585 4.420 -0.016 0.000 0.243 86 P C -1.547 175.744 177.300 -0.015 0.000 1.668 86 P CA 0.289 63.368 63.100 -0.034 0.000 0.898 86 P CB -1.655 30.005 31.700 -0.066 0.000 1.637 87 N N -1.538 117.158 118.700 -0.006 0.000 2.118 87 N HA 0.089 4.828 4.740 -0.003 0.000 0.226 87 N C -1.087 174.427 175.510 0.008 0.000 1.305 87 N CA -0.824 52.225 53.050 -0.002 0.000 0.890 87 N CB 2.223 40.705 38.487 -0.008 0.000 1.118 87 N HN -0.672 7.590 8.380 -0.002 0.117 0.511 88 L N 0.546 121.778 121.223 0.015 0.000 3.133 88 L HA -0.179 4.175 4.340 0.024 0.000 0.697 88 L C -2.760 174.124 176.870 0.024 0.000 1.093 88 L CA 0.144 54.996 54.840 0.020 0.000 1.305 88 L CB -0.327 41.741 42.059 0.014 0.000 1.841 88 L HN -0.662 7.578 8.230 0.017 0.000 0.896 89 P HA 0.203 4.645 4.420 0.036 0.000 0.258 89 P C -1.079 176.250 177.300 0.049 0.000 1.403 89 P CA -0.511 62.616 63.100 0.045 0.000 0.826 89 P CB 0.378 32.118 31.700 0.067 0.000 1.414 90 V N -6.962 112.973 119.914 0.035 0.000 2.348 90 V HA -0.405 3.726 4.120 0.019 0.000 0.127 90 V C -1.669 174.442 176.094 0.027 0.000 0.718 90 V CA 0.526 62.843 62.300 0.030 0.000 1.447 90 V CB -1.050 30.796 31.823 0.038 0.000 1.517 90 V HN -0.311 7.766 8.190 0.028 0.130 0.999 91 N N -5.411 113.311 118.700 0.037 0.000 2.536 91 N HA -0.420 4.601 4.740 0.074 -0.236 0.299 91 N C -1.742 173.803 175.510 0.059 0.000 1.309 91 N CA 0.785 53.853 53.050 0.030 0.000 0.696 91 N CB -1.129 37.322 38.487 -0.061 0.000 0.965 91 N HN -0.107 8.213 8.380 0.048 0.089 0.530 92 L N 0.846 122.162 121.223 0.155 0.000 2.322 92 L HA 0.303 4.750 4.340 0.178 0.000 0.281 92 L C -0.607 176.516 176.870 0.422 0.000 1.014 92 L CA -1.896 53.074 54.840 0.218 0.000 0.815 92 L CB 2.096 44.258 42.059 0.171 0.000 1.247 92 L HN -0.353 7.981 8.230 0.172 0.000 0.421 93 W N 2.936 124.291 121.300 0.091 0.000 2.183 93 W HA -0.025 4.694 4.660 0.097 0.000 0.348 93 W C 0.065 176.641 176.519 0.096 0.000 1.257 93 W CA -1.062 56.352 57.345 0.115 0.000 1.324 93 W CB 3.340 32.920 29.460 0.199 0.000 1.144 93 W HN 0.264 8.718 8.180 0.455 0.000 0.622 94 G N -0.771 108.021 108.800 -0.014 0.000 2.537 94 G HA2 0.110 4.085 3.960 0.025 0.000 0.273 94 G HA3 0.110 3.977 3.960 -0.154 0.000 0.273 94 G C -0.410 174.489 174.900 -0.003 0.000 1.189 94 G CA -1.113 43.958 45.100 -0.049 0.000 0.881 94 G HN 0.143 8.189 8.290 -0.406 0.000 0.535 95 R N 0.311 120.817 120.500 0.011 0.000 2.105 95 R HA -0.367 4.006 4.340 0.055 0.000 0.239 95 R C 1.528 177.830 176.300 0.004 0.000 1.135 95 R CA 3.523 59.638 56.100 0.026 0.000 0.967 95 R CB -0.216 30.097 30.300 0.022 0.000 0.861 95 R HN 0.445 8.719 8.270 0.007 0.000 0.442 96 D N -1.488 118.891 120.400 -0.034 0.000 2.104 96 D HA -0.215 4.413 4.640 -0.021 0.000 0.194 96 D C 2.223 178.500 176.300 -0.038 0.000 0.994 96 D CA 3.620 57.596 54.000 -0.041 0.000 0.830 96 D CB -0.500 40.260 40.800 -0.067 0.000 0.959 96 D HN 0.001 8.328 8.370 -0.050 0.013 0.452 97 L N -0.965 120.206 121.223 -0.087 0.000 2.005 97 L HA -0.317 4.009 4.340 -0.023 0.000 0.207 97 L C 1.972 178.895 176.870 0.088 0.000 1.072 97 L CA 3.005 57.818 54.840 -0.046 0.000 0.744 97 L CB -0.024 41.866 42.059 -0.281 0.000 0.895 97 L HN -0.270 7.867 8.230 -0.155 0.000 0.433 98 L N -2.086 119.217 121.223 0.133 0.000 2.042 98 L HA -0.521 3.943 4.340 0.207 0.000 0.210 98 L C 2.431 179.350 176.870 0.082 0.000 1.076 98 L CA 3.558 58.493 54.840 0.159 0.000 0.749 98 L CB -1.275 40.888 42.059 0.173 0.000 0.893 98 L HN 0.045 8.334 8.230 0.099 0.000 0.432 99 S N -1.134 114.598 115.700 0.053 0.000 2.359 99 S HA -0.418 4.072 4.470 0.033 0.000 0.223 99 S C 2.677 177.291 174.600 0.024 0.000 1.039 99 S CA 4.101 62.320 58.200 0.032 0.000 1.042 99 S CB -0.370 62.841 63.200 0.019 0.000 0.915 99 S HN 0.141 8.366 8.310 0.049 0.114 0.439 100 Q N 0.948 120.762 119.800 0.023 0.000 1.990 100 Q HA -0.341 4.005 4.340 0.010 0.000 0.200 100 Q C 2.650 178.656 176.000 0.011 0.000 0.980 100 Q CA 2.728 58.540 55.803 0.016 0.000 0.832 100 Q CB 0.105 28.854 28.738 0.018 0.000 0.897 100 Q HN -0.726 7.560 8.270 0.025 0.000 0.427 101 M N -1.421 118.192 119.600 0.022 0.000 2.405 101 M HA -0.394 4.065 4.480 -0.035 0.000 0.256 101 M C 1.024 177.305 176.300 -0.030 0.000 1.067 101 M CA 3.641 58.932 55.300 -0.015 0.000 1.073 101 M CB 0.609 33.204 32.600 -0.009 0.000 1.273 101 M HN 0.008 8.326 8.290 0.048 0.000 0.443 102 K N -6.524 113.870 120.400 -0.009 0.000 3.537 102 K HA 0.120 4.433 4.320 -0.012 0.000 0.147 102 K C -1.498 175.106 176.600 0.006 0.000 0.968 102 K CA -0.220 56.061 56.287 -0.011 0.000 0.879 102 K CB 0.003 32.486 32.500 -0.029 0.000 0.691 102 K HN -0.425 7.832 8.250 0.012 0.000 0.416 103 I N -1.570 119.010 120.570 0.017 0.000 2.900 103 I HA -0.020 4.165 4.170 0.025 0.000 0.251 103 I C -0.128 175.999 176.117 0.017 0.000 1.102 103 I CA -0.448 60.866 61.300 0.024 0.000 1.457 103 I CB 1.921 39.944 38.000 0.038 0.000 1.285 103 I HN -0.484 7.737 8.210 0.018 0.000 0.459 104 M N 0.594 120.202 119.600 0.014 0.000 2.227 104 M HA 0.004 4.491 4.480 0.011 0.000 0.349 104 M C 0.098 176.401 176.300 0.006 0.000 1.443 104 M CA 0.153 55.459 55.300 0.010 0.000 1.110 104 M CB 0.489 33.094 32.600 0.009 0.000 1.773 104 M HN -0.580 7.719 8.290 0.016 0.000 0.463 105 M N 6.350 125.952 119.600 0.005 0.000 3.282 105 M HA -0.098 4.382 4.480 0.001 0.000 0.242 105 M C -1.008 175.292 176.300 0.000 0.000 1.568 105 M CA -1.024 54.277 55.300 0.002 0.000 1.668 105 M CB -2.073 30.529 32.600 0.003 0.000 1.236 105 M HN 0.481 8.774 8.290 0.007 0.000 0.527 106 A N 3.992 126.811 122.820 -0.002 0.000 2.450 106 A HA 0.173 4.492 4.320 -0.002 0.000 0.255 106 A C -0.429 177.153 177.584 -0.005 0.000 1.096 106 A CA -0.014 52.022 52.037 -0.003 0.000 0.778 106 A CB 0.659 19.657 19.000 -0.004 0.000 1.031 106 A HN -0.043 8.075 8.150 -0.002 0.032 0.494 107 S N 0.000 115.698 115.700 -0.004 0.000 2.498 107 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 107 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 107 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 107 S HN 0.000 8.308 8.310 -0.003 0.000 0.517