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 2k7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKEVNVPDI XXXXVEVTEV MVKVGDKVAA EQSLITVEGD KASMEVPAPF DATA SEQUENCE AGVVKELKVN VGDKVKTGSL IMIFEVEGAA PAAAPAKQE 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 3.004 122.919 119.914 0.000 0.000 2.604 2 V HA 0.247 4.367 4.120 0.000 0.000 0.305 2 V C -0.296 175.798 176.094 0.000 0.000 1.043 2 V CA -0.400 61.900 62.300 0.000 0.000 0.888 2 V CB 0.710 32.533 31.823 0.000 0.000 0.995 2 V HN -0.193 7.997 8.190 0.000 0.000 0.429 3 K N 4.041 124.441 120.400 0.000 0.000 7.036 3 K HA -0.282 4.038 4.320 0.000 0.000 0.759 3 K C -0.915 175.685 176.600 0.000 0.000 2.417 3 K CA 0.289 56.576 56.287 0.000 0.000 1.750 3 K CB 0.288 32.788 32.500 0.000 0.000 1.984 3 K HN 0.118 8.368 8.250 0.000 0.000 0.300 4 E N 4.130 124.330 120.200 0.000 0.000 2.437 4 E HA 0.073 4.423 4.350 0.000 0.000 0.263 4 E C -0.780 175.820 176.600 0.000 0.000 1.030 4 E CA 0.582 56.981 56.400 0.000 0.000 0.934 4 E CB 0.731 30.431 29.700 0.000 0.000 0.943 4 E HN 0.249 8.609 8.360 0.000 0.000 0.444 5 V N 2.136 122.050 119.914 0.000 0.000 3.120 5 V HA 0.166 4.286 4.120 0.000 0.000 0.303 5 V C -1.379 174.715 176.094 0.000 0.000 1.238 5 V CA -0.841 61.459 62.300 0.000 0.000 1.008 5 V CB 1.898 33.721 31.823 0.000 0.000 1.064 5 V HN -0.031 8.159 8.190 0.000 0.000 0.434 6 N N 5.050 123.750 118.700 0.000 0.000 2.381 6 N HA 0.029 4.769 4.740 0.000 0.000 0.241 6 N C -0.612 174.898 175.510 0.000 0.000 1.279 6 N CA -0.121 52.929 53.050 0.000 0.000 0.896 6 N CB 0.338 38.825 38.487 0.000 0.000 1.118 6 N HN -0.124 8.256 8.380 0.000 0.000 0.438 7 V N -3.568 116.346 119.914 0.000 0.000 2.881 7 V HA 0.172 4.292 4.120 0.000 0.000 0.303 7 V C -1.473 174.621 176.094 0.000 0.000 1.070 7 V CA -2.323 59.977 62.300 0.000 0.000 1.074 7 V CB -1.029 30.794 31.823 0.000 0.000 1.012 7 V HN 0.109 8.299 8.190 0.000 0.000 0.482 8 P HA 0.114 4.534 4.420 0.000 0.000 0.267 8 P C -1.101 176.199 177.300 0.000 0.000 1.200 8 P CA -0.177 62.923 63.100 0.000 0.000 0.772 8 P CB 0.699 32.399 31.700 0.000 0.000 0.855 9 D N -1.446 118.954 120.400 0.000 0.000 2.144 9 D HA -0.206 4.434 4.640 0.000 0.000 0.199 9 D C 0.437 176.737 176.300 0.000 0.000 0.984 9 D CA 1.947 55.947 54.000 0.000 0.000 0.834 9 D CB 0.181 40.981 40.800 0.000 0.000 0.955 9 D HN 0.021 8.391 8.370 0.000 0.000 0.465 16 E N 2.596 122.796 120.200 0.000 0.000 2.438 16 E HA -0.076 4.274 4.350 0.000 0.000 0.261 16 E C -1.333 175.267 176.600 0.000 0.000 1.103 16 E CA 0.244 56.644 56.400 0.000 0.000 0.959 16 E CB 0.904 30.604 29.700 0.000 0.000 0.958 16 E HN -0.134 8.226 8.360 0.000 0.000 0.447 17 V N -3.045 116.869 119.914 0.000 0.000 3.126 17 V HA 0.245 4.365 4.120 0.000 0.000 0.314 17 V C -1.582 174.512 176.094 0.000 0.000 1.138 17 V CA -1.313 60.987 62.300 0.000 0.000 1.034 17 V CB 2.333 34.156 31.823 0.000 0.000 1.075 17 V HN 0.277 8.467 8.190 0.000 0.000 0.442 18 T N 1.420 115.974 114.554 0.000 0.000 2.883 18 T HA 0.176 4.526 4.350 0.000 0.000 0.301 18 T C -0.752 173.948 174.700 0.000 0.000 1.158 18 T CA -0.639 61.461 62.100 0.000 0.000 1.007 18 T CB 0.788 69.656 68.868 0.000 0.000 1.186 18 T HN -0.582 7.658 8.240 0.000 0.000 0.499 19 E N 4.305 124.506 120.200 0.000 0.000 2.676 19 E HA 0.117 4.467 4.350 0.000 0.000 0.222 19 E C -0.684 175.916 176.600 0.000 0.000 0.968 19 E CA -0.197 56.203 56.400 0.000 0.000 1.090 19 E CB 0.438 30.138 29.700 0.000 0.000 1.066 19 E HN 0.547 8.907 8.360 0.000 0.000 0.496 20 V N 0.867 120.781 119.914 0.000 0.000 2.244 20 V HA -0.289 3.831 4.120 0.000 0.000 0.244 20 V C 0.128 176.222 176.094 0.000 0.000 1.042 20 V CA 1.423 63.723 62.300 0.000 0.000 1.006 20 V CB 0.469 32.292 31.823 0.000 0.000 0.641 20 V HN -0.583 7.607 8.190 0.000 0.000 0.446 21 M N -5.320 114.281 119.600 0.000 0.000 7.319 21 M HA -0.305 4.175 4.480 0.000 0.000 0.222 21 M C -0.803 175.497 176.300 0.000 0.000 0.480 21 M CA 0.057 55.357 55.300 0.000 0.000 1.311 21 M CB -0.820 31.780 32.600 0.000 0.000 0.421 21 M HN -0.020 8.270 8.290 0.000 0.000 0.216 22 V N -3.440 116.474 119.914 0.000 0.000 3.083 22 V HA 0.080 4.201 4.120 0.000 0.000 0.306 22 V C -0.873 175.221 176.094 0.000 0.000 1.077 22 V CA 0.295 62.595 62.300 0.000 0.000 1.073 22 V CB 0.521 32.345 31.823 0.000 0.000 1.081 22 V HN -0.159 8.031 8.190 0.000 0.000 0.474 23 K N 0.821 121.221 120.400 0.000 0.000 2.447 23 K HA 0.178 4.498 4.320 0.000 0.000 0.205 23 K C -0.210 176.390 176.600 0.000 0.000 1.059 23 K CA -0.187 56.100 56.287 0.000 0.000 1.065 23 K CB 0.326 32.826 32.500 0.000 0.000 0.885 23 K HN -0.064 8.187 8.250 0.000 0.000 0.545 24 V N -1.182 118.732 119.914 0.000 0.000 2.725 24 V HA -0.101 4.019 4.120 0.000 0.000 0.247 24 V C 0.430 176.524 176.094 0.000 0.000 1.058 24 V CA 1.169 63.470 62.300 0.000 0.000 1.080 24 V CB 0.122 31.945 31.823 0.000 0.000 0.713 24 V HN -0.508 7.625 8.190 0.000 0.056 0.465 25 G N -0.952 107.848 108.800 0.000 0.000 3.141 25 G HA2 0.094 4.055 3.960 0.001 0.000 0.218 25 G HA3 0.094 4.055 3.960 0.000 0.000 0.218 25 G C -1.070 173.831 174.900 0.000 0.000 1.170 25 G CA -0.340 44.760 45.100 0.000 0.000 0.769 25 G HN -0.395 7.896 8.290 0.000 0.000 0.546 26 D N -0.573 119.827 120.400 0.000 0.000 2.399 26 D HA -0.084 4.557 4.640 0.000 0.000 0.241 26 D C -0.719 175.581 176.300 0.001 0.000 1.133 26 D CA 0.317 54.317 54.000 0.000 0.000 0.890 26 D CB 0.959 41.759 40.800 0.000 0.000 1.201 26 D HN -0.500 7.788 8.370 0.000 0.083 0.432 27 K N 3.544 123.944 120.400 0.001 0.000 2.507 27 K HA 0.233 4.554 4.320 0.001 0.000 0.251 27 K C -0.536 176.065 176.600 0.001 0.000 0.943 27 K CA -0.437 55.850 56.287 0.001 0.000 0.794 27 K CB 0.572 33.072 32.500 0.001 0.000 1.188 27 K HN 0.255 8.506 8.250 0.001 0.000 0.428 28 V N 1.365 121.279 119.914 0.001 0.000 3.408 28 V HA 0.249 4.369 4.120 0.001 0.000 0.263 28 V C 0.028 176.123 176.094 0.001 0.000 1.503 28 V CA -0.182 62.119 62.300 0.001 0.000 1.046 28 V CB 0.875 32.698 31.823 0.001 0.000 0.851 28 V HN 0.357 8.548 8.190 0.001 0.000 0.435 29 A N 3.017 125.838 122.820 0.001 0.000 2.489 29 A HA 0.041 4.361 4.320 0.001 0.000 0.289 29 A C -1.401 176.183 177.584 0.001 0.000 1.216 29 A CA 0.375 52.412 52.037 0.001 0.000 0.883 29 A CB -1.460 17.541 19.000 0.001 0.000 1.110 29 A HN -0.112 8.038 8.150 0.001 0.000 0.523 30 A N 2.623 125.444 122.820 0.001 0.000 2.590 30 A HA 0.133 4.453 4.320 0.001 0.000 0.296 30 A C -1.810 175.775 177.584 0.001 0.000 1.050 30 A CA -0.057 51.980 52.037 0.001 0.000 0.697 30 A CB 1.497 20.498 19.000 0.001 0.000 1.277 30 A HN -0.345 7.806 8.150 0.001 0.000 0.411 31 E N -0.439 119.762 120.200 0.001 0.000 4.788 31 E HA -0.372 3.979 4.350 0.001 0.000 0.194 31 E C -0.041 176.560 176.600 0.001 0.000 1.477 31 E CA 0.671 57.072 56.400 0.001 0.000 2.443 31 E CB -0.414 29.287 29.700 0.001 0.000 2.075 31 E HN 0.144 8.505 8.360 0.001 0.000 0.466 32 Q N -2.185 117.616 119.800 0.001 0.000 2.452 32 Q HA -0.243 4.098 4.340 0.001 0.000 0.248 32 Q C -1.104 174.897 176.000 0.002 0.000 0.874 32 Q CA 1.141 56.945 55.803 0.001 0.000 1.208 32 Q CB -0.357 28.382 28.738 0.001 0.000 1.569 32 Q HN 0.257 8.528 8.270 0.001 0.000 0.579 33 S N -2.924 112.777 115.700 0.002 0.000 5.689 33 S HA 0.038 4.510 4.470 0.002 0.000 0.127 33 S C -0.621 173.981 174.600 0.002 0.000 1.086 33 S CA 0.471 58.672 58.200 0.002 0.000 1.406 33 S CB 0.946 64.147 63.200 0.002 0.000 2.070 33 S HN -0.028 8.232 8.310 0.002 0.051 0.631 34 L N 0.987 122.211 121.223 0.002 0.000 0.587 34 L HA -0.295 4.046 4.340 0.002 0.000 0.356 34 L C -1.434 175.438 176.870 0.003 0.000 0.984 34 L CA 0.503 55.344 54.840 0.002 0.000 1.223 34 L CB 0.109 42.170 42.059 0.002 0.000 0.012 34 L HN -0.331 7.901 8.230 0.002 0.000 0.092 35 I N -1.625 118.947 120.570 0.003 0.000 8.319 35 I HA -0.213 3.959 4.170 0.003 0.000 0.126 35 I C -0.182 175.937 176.117 0.003 0.000 1.836 35 I CA 0.806 62.107 61.300 0.003 0.000 2.073 35 I CB -0.793 37.209 38.000 0.003 0.000 3.775 35 I HN -0.100 8.111 8.210 0.002 0.000 0.180 36 T N 1.162 115.718 114.554 0.003 0.000 2.883 36 T HA 0.330 4.683 4.350 0.004 0.000 0.284 36 T C -0.463 174.239 174.700 0.004 0.000 1.041 36 T CA -0.980 61.122 62.100 0.004 0.000 1.007 36 T CB 1.490 70.361 68.868 0.003 0.000 1.220 36 T HN -0.387 7.854 8.240 0.003 0.000 0.552 37 V N 1.460 121.377 119.914 0.004 0.000 2.988 37 V HA 0.049 4.172 4.120 0.004 0.000 0.223 37 V C 0.238 176.334 176.094 0.004 0.000 1.144 37 V CA 1.415 63.718 62.300 0.004 0.000 1.242 37 V CB 0.385 32.211 31.823 0.005 0.000 1.073 37 V HN 0.103 8.295 8.190 0.004 0.000 0.508 38 E N -1.619 118.583 120.200 0.004 0.000 3.863 38 E HA 0.104 4.456 4.350 0.003 0.000 0.197 38 E C 0.026 176.628 176.600 0.004 0.000 1.299 38 E CA -0.011 56.391 56.400 0.004 0.000 1.522 38 E CB 1.245 30.947 29.700 0.004 0.000 1.732 38 E HN 0.088 8.450 8.360 0.004 0.000 0.560 39 G N 0.022 108.824 108.800 0.004 0.000 2.339 39 G HA2 -0.020 3.943 3.960 0.004 0.000 0.302 39 G HA3 -0.020 3.942 3.960 0.003 0.000 0.302 39 G C -2.394 172.509 174.900 0.004 0.000 1.425 39 G CA -0.477 44.625 45.100 0.004 0.000 0.899 39 G HN -0.514 7.779 8.290 0.004 0.000 0.619 40 D N -1.195 119.207 120.400 0.004 0.000 2.663 40 D HA 0.063 4.706 4.640 0.004 0.000 0.233 40 D C 0.447 176.749 176.300 0.003 0.000 1.240 40 D CA -0.816 53.186 54.000 0.004 0.000 0.774 40 D CB 1.721 42.524 40.800 0.005 0.000 1.443 40 D HN -0.293 8.079 8.370 0.004 0.000 0.441 41 K N 0.233 120.635 120.400 0.003 0.000 1.968 41 K HA -0.108 4.214 4.320 0.003 0.000 0.222 41 K C 0.062 176.663 176.600 0.003 0.000 1.043 41 K CA 1.133 57.422 56.287 0.003 0.000 0.991 41 K CB -0.204 32.298 32.500 0.003 0.000 0.744 41 K HN 0.439 8.691 8.250 0.003 0.000 0.445 42 A N -0.650 122.172 122.820 0.003 0.000 1.568 42 A HA 0.007 4.329 4.320 0.003 0.000 0.147 42 A C -0.868 176.719 177.584 0.004 0.000 1.552 42 A CA -0.313 51.726 52.037 0.003 0.000 2.807 42 A CB 0.131 19.132 19.000 0.003 0.000 2.976 42 A HN -0.256 7.896 8.150 0.003 0.000 1.316 43 S N 1.541 117.243 115.700 0.003 0.000 2.546 43 S HA -0.048 4.424 4.470 0.004 0.000 0.290 43 S C -0.724 173.879 174.600 0.004 0.000 1.290 43 S CA 0.888 59.090 58.200 0.003 0.000 1.069 43 S CB 0.385 63.586 63.200 0.003 0.000 0.846 43 S HN -0.004 8.307 8.310 0.003 0.000 0.495 44 M N 4.842 124.445 119.600 0.005 0.000 2.255 44 M HA 0.207 4.690 4.480 0.005 0.000 0.275 44 M C -1.400 174.904 176.300 0.007 0.000 1.050 44 M CA 0.195 55.498 55.300 0.006 0.000 0.978 44 M CB 1.666 34.270 32.600 0.006 0.000 1.761 44 M HN 0.012 8.305 8.290 0.005 0.000 0.479 45 E N 5.709 125.912 120.200 0.006 0.000 2.404 45 E HA 0.146 4.500 4.350 0.007 0.000 0.261 45 E C -1.220 175.385 176.600 0.009 0.000 1.074 45 E CA 0.009 56.413 56.400 0.007 0.000 0.917 45 E CB 0.703 30.406 29.700 0.005 0.000 0.965 45 E HN 0.272 8.635 8.360 0.005 0.000 0.433 46 V N -1.225 118.696 119.914 0.011 0.000 2.735 46 V HA 0.578 4.707 4.120 0.014 0.000 0.310 46 V C -2.400 173.702 176.094 0.014 0.000 1.061 46 V CA -2.430 59.879 62.300 0.015 0.000 0.913 46 V CB 2.009 33.844 31.823 0.020 0.000 1.005 46 V HN 0.347 8.544 8.190 0.011 0.000 0.428 47 P HA 0.552 4.971 4.420 -0.001 0.000 0.287 47 P C -1.787 175.519 177.300 0.009 0.000 1.292 47 P CA -1.021 62.082 63.100 0.005 0.000 0.879 47 P CB 2.194 33.896 31.700 0.002 0.000 1.214 48 A N 0.886 123.694 122.820 -0.021 0.000 2.388 48 A HA 0.124 4.450 4.320 0.010 0.000 0.257 48 A C -0.581 176.985 177.584 -0.030 0.000 1.095 48 A CA -1.325 50.683 52.037 -0.049 0.000 0.791 48 A CB 0.228 19.118 19.000 -0.184 0.000 1.029 48 A HN 0.128 8.256 8.150 -0.037 0.000 0.489 49 P HA -0.009 4.481 4.420 0.117 0.000 0.216 49 P C -1.143 176.283 177.300 0.211 0.000 1.153 49 P CA 1.201 64.395 63.100 0.157 0.000 0.844 49 P CB 0.436 32.325 31.700 0.316 0.000 0.787 50 F N -3.442 116.453 119.950 -0.091 0.000 2.645 50 F HA 0.189 4.657 4.527 -0.097 0.000 0.310 50 F C -2.351 173.287 175.800 -0.271 0.000 1.102 50 F CA -3.191 54.732 58.000 -0.128 0.000 0.952 50 F CB 0.553 39.511 39.000 -0.070 0.000 1.326 50 F HN -0.850 7.284 8.300 -0.276 0.000 0.456 51 A N 1.115 123.827 122.820 -0.180 0.000 2.462 51 A HA 0.120 4.175 4.320 -0.441 0.000 0.243 51 A C -1.281 176.052 177.584 -0.418 0.000 1.076 51 A CA 0.233 52.081 52.037 -0.316 0.000 0.773 51 A CB 0.162 19.092 19.000 -0.116 0.000 1.010 51 A HN 0.209 8.381 8.150 0.038 0.000 0.493 52 G N 0.321 108.775 108.800 -0.576 0.000 2.561 52 G HA2 0.041 3.941 3.960 -0.100 0.000 0.310 52 G HA3 0.041 3.638 3.960 -0.605 0.000 0.310 52 G C -2.250 172.566 174.900 -0.141 0.000 1.292 52 G CA -0.058 44.817 45.100 -0.374 0.000 0.811 52 G HN -0.308 7.638 8.290 -0.573 0.000 0.482 53 V N 0.304 120.302 119.914 0.140 0.000 2.638 53 V HA 0.157 4.338 4.120 0.102 0.000 0.306 53 V C -0.977 175.274 176.094 0.262 0.000 1.052 53 V CA -0.758 61.639 62.300 0.161 0.000 0.885 53 V CB 3.984 35.862 31.823 0.091 0.000 0.999 53 V HN 0.007 8.349 8.190 0.252 0.000 0.424 54 V N 7.658 127.690 119.914 0.197 0.000 2.390 54 V HA -0.184 3.963 4.120 0.044 0.000 0.260 54 V C 0.309 176.425 176.094 0.037 0.000 1.043 54 V CA 1.105 63.462 62.300 0.094 0.000 1.047 54 V CB -1.126 30.737 31.823 0.066 0.000 1.066 54 V HN 0.430 8.716 8.190 0.159 0.000 0.481 55 K N 7.591 127.998 120.400 0.012 0.000 2.168 55 K HA 0.032 4.362 4.320 0.018 0.000 0.201 55 K C 0.136 176.726 176.600 -0.016 0.000 1.049 55 K CA 0.383 56.674 56.287 0.007 0.000 0.974 55 K CB 0.720 33.231 32.500 0.018 0.000 0.792 55 K HN 0.362 8.607 8.250 -0.008 0.000 0.463 56 E N -0.012 120.160 120.200 -0.046 0.000 2.291 56 E HA 0.106 4.435 4.350 -0.034 0.000 0.276 56 E C -2.317 174.236 176.600 -0.077 0.000 0.896 56 E CA -0.314 56.057 56.400 -0.049 0.000 0.774 56 E CB 2.116 31.793 29.700 -0.039 0.000 1.227 56 E HN -0.243 8.074 8.360 -0.072 0.000 0.413 57 L N 4.852 126.038 121.223 -0.061 0.000 2.418 57 L HA 0.126 4.407 4.340 -0.098 0.000 0.265 57 L C -0.319 176.515 176.870 -0.060 0.000 1.143 57 L CA 0.368 55.167 54.840 -0.069 0.000 0.809 57 L CB 1.173 43.205 42.059 -0.046 0.000 1.124 57 L HN 0.398 8.602 8.230 -0.044 0.000 0.456 58 K N 3.689 124.050 120.400 -0.065 0.000 2.367 58 K HA 0.235 4.529 4.320 -0.042 0.000 0.198 58 K C -0.331 176.247 176.600 -0.036 0.000 1.132 58 K CA 0.423 56.680 56.287 -0.050 0.000 0.941 58 K CB 1.679 34.145 32.500 -0.057 0.000 1.052 58 K HN 0.514 8.718 8.250 -0.077 0.000 0.507 59 V N -1.589 118.303 119.914 -0.037 0.000 2.555 59 V HA 0.190 4.297 4.120 -0.022 0.000 0.302 59 V C -1.354 174.727 176.094 -0.022 0.000 1.038 59 V CA -1.886 60.398 62.300 -0.026 0.000 0.887 59 V CB 1.447 33.256 31.823 -0.023 0.000 0.991 59 V HN -0.675 7.487 8.190 -0.047 0.000 0.434 60 N N 4.206 122.896 118.700 -0.016 0.000 2.466 60 N HA 0.144 4.876 4.740 -0.014 0.000 0.294 60 N C -0.702 174.802 175.510 -0.010 0.000 1.129 60 N CA -0.948 52.095 53.050 -0.013 0.000 0.931 60 N CB 1.725 40.206 38.487 -0.011 0.000 1.193 60 N HN 0.173 8.544 8.380 -0.015 0.000 0.500 61 V N 1.359 121.268 119.914 -0.008 0.000 2.720 61 V HA -0.340 3.777 4.120 -0.005 0.000 0.307 61 V C 1.638 177.729 176.094 -0.005 0.000 1.071 61 V CA 2.372 64.669 62.300 -0.005 0.000 1.199 61 V CB -0.428 31.392 31.823 -0.004 0.000 0.900 61 V HN 0.389 8.574 8.190 -0.008 0.000 0.494 62 G N 7.374 116.172 108.800 -0.004 0.000 2.213 62 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.236 62 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.236 62 G C -1.099 173.799 174.900 -0.004 0.000 0.991 62 G CA -0.305 44.793 45.100 -0.003 0.000 0.629 62 G HN 0.471 8.759 8.290 -0.003 0.000 0.517 63 D N 2.680 123.078 120.400 -0.005 0.000 2.396 63 D HA 0.157 4.794 4.640 -0.004 0.000 0.225 63 D C 0.102 176.400 176.300 -0.004 0.000 1.121 63 D CA -0.934 53.063 54.000 -0.005 0.000 0.853 63 D CB 0.926 41.721 40.800 -0.007 0.000 1.043 63 D HN -0.472 7.815 8.370 -0.005 0.079 0.500 64 K N 1.837 122.235 120.400 -0.003 0.000 2.494 64 K HA -0.138 4.182 4.320 -0.001 0.000 0.273 64 K C -0.854 175.744 176.600 -0.002 0.000 0.970 64 K CA 0.191 56.476 56.287 -0.002 0.000 0.963 64 K CB 0.428 32.927 32.500 -0.001 0.000 0.913 64 K HN 0.157 8.406 8.250 -0.003 0.000 0.502 65 V N 1.409 121.323 119.914 -0.001 0.000 2.975 65 V HA 0.067 4.186 4.120 -0.002 0.000 0.318 65 V C -1.059 175.036 176.094 0.001 0.000 1.077 65 V CA -1.034 61.266 62.300 -0.001 0.000 1.000 65 V CB 1.625 33.448 31.823 0.000 0.000 1.066 65 V HN -0.038 8.152 8.190 0.000 0.000 0.452 66 K N 3.779 124.180 120.400 0.001 0.000 2.469 66 K HA 0.433 4.755 4.320 0.003 0.000 0.254 66 K C -0.974 175.628 176.600 0.004 0.000 0.939 66 K CA -1.313 54.975 56.287 0.003 0.000 0.812 66 K CB 3.162 35.663 32.500 0.001 0.000 1.301 66 K HN 0.014 8.265 8.250 0.001 0.000 0.433 67 T N 3.607 118.165 114.554 0.006 0.000 2.817 67 T HA -0.137 4.219 4.350 0.010 0.000 0.295 67 T C 0.817 175.521 174.700 0.007 0.000 0.958 67 T CA 2.339 64.443 62.100 0.008 0.000 1.157 67 T CB -0.243 68.630 68.868 0.008 0.000 0.898 67 T HN 0.393 8.636 8.240 0.005 0.000 0.536 68 G N 6.798 115.603 108.800 0.009 0.000 2.253 68 G HA2 -0.221 3.745 3.960 0.010 0.000 0.209 68 G HA3 -0.221 3.743 3.960 0.006 0.000 0.209 68 G C -0.612 174.292 174.900 0.007 0.000 0.997 68 G CA -0.454 44.651 45.100 0.008 0.000 0.640 68 G HN 0.448 8.745 8.290 0.011 0.000 0.496 69 S N 1.118 116.821 115.700 0.005 0.000 2.738 69 S HA 0.225 4.696 4.470 0.001 0.000 0.284 69 S C 0.115 174.716 174.600 0.002 0.000 1.146 69 S CA -0.263 57.938 58.200 0.002 0.000 0.997 69 S CB 1.714 64.913 63.200 -0.001 0.000 1.081 69 S HN -0.580 7.668 8.310 0.005 0.066 0.553 70 L N -0.941 120.279 121.223 -0.005 0.000 2.365 70 L HA 0.250 4.589 4.340 -0.002 0.000 0.267 70 L C -0.118 176.739 176.870 -0.022 0.000 1.033 70 L CA -0.253 54.581 54.840 -0.011 0.000 0.802 70 L CB 0.912 42.960 42.059 -0.017 0.000 1.267 70 L HN -0.125 8.101 8.230 -0.007 0.000 0.457 71 I N -7.459 113.089 120.570 -0.037 0.000 3.990 71 I HA 0.223 4.369 4.170 -0.040 0.000 0.275 71 I C -1.367 174.691 176.117 -0.099 0.000 1.157 71 I CA 0.242 61.512 61.300 -0.050 0.000 1.338 71 I CB 1.354 39.336 38.000 -0.030 0.000 1.588 71 I HN -0.225 7.960 8.210 -0.041 0.000 0.441 72 M N -2.050 117.453 119.600 -0.163 0.000 2.683 72 M HA 0.248 4.587 4.480 -0.235 0.000 0.274 72 M C -1.677 174.377 176.300 -0.410 0.000 1.272 72 M CA -0.571 54.543 55.300 -0.309 0.000 0.833 72 M CB 4.481 36.818 32.600 -0.437 0.000 1.708 72 M HN -0.846 7.363 8.290 -0.134 0.000 0.463 73 I N 0.234 120.498 120.570 -0.509 0.000 2.534 73 I HA 0.287 4.282 4.170 -0.292 0.000 0.288 73 I C -1.715 174.123 176.117 -0.466 0.000 1.077 73 I CA -0.360 60.714 61.300 -0.376 0.000 1.051 73 I CB 2.818 40.734 38.000 -0.139 0.000 1.234 73 I HN 0.414 8.332 8.210 -0.487 0.000 0.425 74 F N 3.677 123.669 119.950 0.070 0.000 2.497 74 F HA 0.495 5.197 4.527 0.000 -0.175 0.331 74 F C 0.226 176.114 175.800 0.146 0.000 1.060 74 F CA -2.133 55.897 58.000 0.049 0.000 0.989 74 F CB 2.497 41.421 39.000 -0.126 0.000 1.245 74 F HN 0.147 8.485 8.300 0.064 0.000 0.486 75 E N 2.411 122.806 120.200 0.324 0.000 2.518 75 E HA 0.158 4.642 4.350 0.224 0.000 0.240 75 E C -1.670 175.049 176.600 0.198 0.000 0.996 75 E CA -0.714 55.817 56.400 0.219 0.000 0.768 75 E CB 1.303 31.081 29.700 0.130 0.000 1.329 75 E HN 0.485 9.040 8.360 0.325 0.000 0.408 76 V N 4.327 124.382 119.914 0.236 0.000 2.406 76 V HA 0.132 4.337 4.120 0.142 0.000 0.272 76 V C -0.979 175.174 176.094 0.098 0.000 1.043 76 V CA -0.481 61.923 62.300 0.173 0.000 0.915 76 V CB 0.626 32.588 31.823 0.231 0.000 0.988 76 V HN 0.165 8.530 8.190 0.293 0.000 0.466 77 E N 9.273 129.515 120.200 0.070 0.000 2.331 77 E HA 0.151 4.526 4.350 0.041 0.000 0.243 77 E C -0.064 176.556 176.600 0.034 0.000 0.925 77 E CA -0.896 55.531 56.400 0.046 0.000 0.760 77 E CB 0.627 30.352 29.700 0.041 0.000 1.254 77 E HN 0.240 8.642 8.360 0.070 0.000 0.419 78 G N 4.582 113.398 108.800 0.027 0.000 2.622 78 G HA2 -0.378 3.591 3.960 0.015 0.000 0.307 78 G HA3 -0.378 3.591 3.960 0.016 0.000 0.307 78 G C -0.854 174.058 174.900 0.020 0.000 1.226 78 G CA -0.127 44.985 45.100 0.019 0.000 0.997 78 G HN 0.232 8.537 8.290 0.026 0.000 0.551 79 A N 0.807 123.637 122.820 0.015 0.000 2.340 79 A HA 0.112 4.440 4.320 0.013 0.000 0.268 79 A C -0.455 177.137 177.584 0.014 0.000 1.100 79 A CA -0.271 51.773 52.037 0.013 0.000 0.803 79 A CB 0.725 19.730 19.000 0.009 0.000 1.043 79 A HN 0.085 8.243 8.150 0.014 0.000 0.488 80 A N 1.488 124.315 122.820 0.011 0.000 2.445 80 A HA 0.158 4.486 4.320 0.014 0.000 0.242 80 A C -1.429 176.159 177.584 0.007 0.000 1.075 80 A CA -1.600 50.442 52.037 0.008 0.000 0.777 80 A CB -0.281 18.719 19.000 -0.001 0.000 1.013 80 A HN -0.052 8.103 8.150 0.008 0.000 0.493 81 P HA -0.054 4.371 4.420 0.008 0.000 0.269 81 P C -1.553 175.750 177.300 0.004 0.000 1.252 81 P CA 0.273 63.378 63.100 0.008 0.000 0.780 81 P CB -0.868 30.838 31.700 0.011 0.000 0.829 82 A N 3.186 126.008 122.820 0.003 0.000 2.509 82 A HA 0.228 4.548 4.320 0.001 0.000 0.282 82 A C -1.507 176.078 177.584 0.002 0.000 1.054 82 A CA 0.732 52.770 52.037 0.001 0.000 0.820 82 A CB 1.704 20.703 19.000 -0.001 0.000 1.333 82 A HN 0.304 8.456 8.150 0.004 0.000 0.409 83 A N 2.184 125.005 122.820 0.002 0.000 1.703 83 A HA 0.202 4.523 4.320 0.001 0.000 0.211 83 A C -0.620 176.964 177.584 0.001 0.000 1.773 83 A CA 0.655 52.693 52.037 0.002 0.000 1.186 83 A CB 0.818 19.820 19.000 0.003 0.000 1.117 83 A HN 0.412 8.563 8.150 0.002 0.000 0.501 84 A N -1.518 121.303 122.820 0.001 0.000 1.428 84 A HA 0.114 4.434 4.320 0.000 0.000 0.209 84 A C -2.045 175.540 177.584 0.001 0.000 1.887 84 A CA 0.321 52.359 52.037 0.001 0.000 1.545 84 A CB -1.371 17.630 19.000 0.001 0.000 1.456 84 A HN -0.018 8.133 8.150 0.002 0.000 0.330 85 P HA -0.056 4.365 4.420 0.002 0.000 0.262 85 P C -0.926 176.376 177.300 0.002 0.000 1.182 85 P CA 0.231 63.332 63.100 0.002 0.000 0.761 85 P CB 0.280 31.982 31.700 0.003 0.000 0.795 86 A N 3.840 126.661 122.820 0.002 0.000 1.704 86 A HA 0.084 4.405 4.320 0.002 0.000 0.205 86 A C -0.986 176.599 177.584 0.002 0.000 1.837 86 A CA 0.827 52.865 52.037 0.001 0.000 1.364 86 A CB 0.810 19.810 19.000 0.000 0.000 1.377 86 A HN 0.381 8.532 8.150 0.002 0.000 0.390 87 K N 1.408 121.809 120.400 0.001 0.000 2.613 87 K HA 0.218 4.539 4.320 0.002 0.000 0.248 87 K C -1.031 175.570 176.600 0.002 0.000 0.959 87 K CA -0.031 56.257 56.287 0.001 0.000 0.855 87 K CB 0.087 32.587 32.500 0.001 0.000 1.143 87 K HN -0.149 8.102 8.250 0.001 0.000 0.437 88 Q N 2.549 122.350 119.800 0.002 0.000 2.687 88 Q HA 0.189 4.529 4.340 0.002 0.000 0.295 88 Q C -0.756 175.245 176.000 0.002 0.000 0.920 88 Q CA -0.386 55.418 55.803 0.002 0.000 0.766 88 Q CB 0.330 29.069 28.738 0.002 0.000 1.467 88 Q HN 0.060 8.331 8.270 0.002 0.000 0.415 89 E N 0.000 120.201 120.200 0.002 0.000 2.725 89 E HA 0.000 4.351 4.350 0.002 0.000 0.291 89 E CA 0.000 56.401 56.400 0.002 0.000 0.976 89 E CB 0.000 29.701 29.700 0.002 0.000 0.812 89 E HN 0.000 8.361 8.360 0.002 0.000 0.440