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 2kc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYFLDFDER ALKEWRKLGS TVREQLKKKL VEVLESPRIE ANKLRGMPDC DATA SEQUENCE YKIKLRSSGY RLVYQVIDEK VVVFVISVGK AEASEVYSEA VKRIL 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 4.405 4.480 -0.125 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 A N 3.835 126.551 122.820 -0.173 0.000 2.365 2 A HA 0.707 5.254 4.320 0.038 -0.204 0.318 2 A C -1.586 175.789 177.584 -0.347 0.000 1.091 2 A CA -1.048 50.910 52.037 -0.131 0.000 0.763 2 A CB 2.214 21.133 19.000 -0.135 0.000 1.248 2 A HN 0.238 8.238 8.150 -0.250 0.000 0.442 3 Y N -0.611 119.476 120.300 -0.355 0.000 2.596 3 Y HA 0.161 4.337 4.550 -0.624 0.000 0.326 3 Y C -0.588 175.022 175.900 -0.482 0.000 1.167 3 Y CA -0.629 57.199 58.100 -0.454 0.000 1.246 3 Y CB 2.741 41.052 38.460 -0.249 0.000 1.347 3 Y HN -0.140 8.237 8.280 0.162 0.000 0.515 4 F N -2.178 117.822 119.950 0.084 0.000 2.380 4 F HA 0.230 4.750 4.527 -0.011 0.000 0.321 4 F C -0.548 175.221 175.800 -0.051 0.000 1.103 4 F CA -1.166 56.836 58.000 0.003 0.000 1.067 4 F CB 1.629 40.628 39.000 -0.002 0.000 1.265 4 F HN 0.164 8.432 8.300 -0.053 0.000 0.517 5 L N 1.051 122.335 121.223 0.102 0.000 2.385 5 L HA 0.777 5.173 4.340 -0.197 -0.174 0.273 5 L C -1.534 175.227 176.870 -0.182 0.000 0.990 5 L CA -1.249 53.503 54.840 -0.148 0.000 0.821 5 L CB 2.884 44.800 42.059 -0.238 0.000 1.279 5 L HN 0.093 8.429 8.230 0.177 0.000 0.412 6 D N 5.392 125.613 120.400 -0.299 0.000 2.552 6 D HA 0.305 4.893 4.640 -0.086 0.000 0.239 6 D C -2.268 173.694 176.300 -0.564 0.000 1.139 6 D CA -1.125 52.764 54.000 -0.184 0.000 0.914 6 D CB 4.338 45.233 40.800 0.158 0.000 1.461 6 D HN 0.706 8.871 8.370 -0.341 0.000 0.462 7 F N -1.452 118.341 119.950 -0.262 0.000 2.565 7 F HA 0.176 4.418 4.527 -0.661 -0.112 0.313 7 F C -0.771 174.780 175.800 -0.416 0.000 1.091 7 F CA -1.203 56.510 58.000 -0.479 0.000 0.915 7 F CB 3.885 42.630 39.000 -0.426 0.000 1.208 7 F HN 0.043 8.403 8.300 0.100 0.000 0.453 8 D N 1.323 121.468 120.400 -0.425 0.000 2.339 8 D HA 0.023 4.783 4.640 0.200 0.000 0.245 8 D C 1.112 177.433 176.300 0.034 0.000 1.115 8 D CA -1.022 52.935 54.000 -0.071 0.000 0.917 8 D CB 2.778 43.548 40.800 -0.051 0.000 1.192 8 D HN 0.058 8.039 8.370 -0.648 0.000 0.428 9 E N 4.646 124.900 120.200 0.089 0.000 2.204 9 E HA -0.277 4.095 4.350 0.037 0.000 0.195 9 E C 2.011 178.641 176.600 0.049 0.000 0.990 9 E CA 3.095 59.531 56.400 0.059 0.000 0.821 9 E CB -0.387 29.351 29.700 0.063 0.000 0.750 9 E HN 0.594 9.040 8.360 0.142 0.000 0.477 10 R N -0.660 119.876 120.500 0.060 0.000 2.073 10 R HA -0.249 4.123 4.340 0.053 0.000 0.229 10 R C 1.681 178.016 176.300 0.059 0.000 1.120 10 R CA 3.075 59.209 56.100 0.057 0.000 0.967 10 R CB -0.108 30.229 30.300 0.062 0.000 0.862 10 R HN -0.035 8.558 8.270 0.074 -0.278 0.436 11 A N 0.392 123.241 122.820 0.050 0.000 1.933 11 A HA -0.222 4.157 4.320 0.099 0.000 0.218 11 A C 1.824 179.469 177.584 0.103 0.000 1.175 11 A CA 2.838 54.920 52.037 0.076 0.000 0.628 11 A CB -0.603 18.418 19.000 0.036 0.000 0.814 11 A HN -0.621 7.650 8.150 0.033 -0.101 0.444 12 L N -2.711 118.531 121.223 0.032 0.000 2.083 12 L HA -0.480 3.810 4.340 -0.084 0.000 0.209 12 L C 2.289 179.204 176.870 0.075 0.000 1.083 12 L CA 3.043 57.877 54.840 -0.010 0.000 0.752 12 L CB -0.470 41.547 42.059 -0.069 0.000 0.899 12 L HN 0.347 8.492 8.230 0.018 0.096 0.433 13 K N -0.810 119.628 120.400 0.063 0.000 2.057 13 K HA -0.368 3.979 4.320 0.046 0.000 0.207 13 K C 2.783 179.427 176.600 0.072 0.000 1.049 13 K CA 3.517 59.839 56.287 0.057 0.000 0.931 13 K CB -0.343 32.184 32.500 0.046 0.000 0.714 13 K HN -0.690 7.489 8.250 0.053 0.103 0.440 14 E N -1.265 118.993 120.200 0.097 0.000 2.106 14 E HA -0.250 4.141 4.350 0.069 0.000 0.192 14 E C 1.812 178.478 176.600 0.111 0.000 0.984 14 E CA 2.344 58.804 56.400 0.100 0.000 0.806 14 E CB -0.561 29.210 29.700 0.118 0.000 0.750 14 E HN -0.597 7.822 8.360 0.099 0.000 0.458 15 W N 0.186 121.453 121.300 -0.054 0.000 2.355 15 W HA -0.380 4.237 4.660 -0.072 0.000 0.309 15 W C 0.430 176.879 176.519 -0.115 0.000 1.206 15 W CA 3.335 60.622 57.345 -0.097 0.000 1.284 15 W CB 0.044 29.398 29.460 -0.176 0.000 1.145 15 W HN 0.243 8.419 8.180 0.290 0.179 0.502 16 R N -5.102 115.452 120.500 0.089 0.000 2.189 16 R HA -0.185 4.108 4.340 -0.078 0.000 0.218 16 R C 1.188 177.444 176.300 -0.072 0.000 1.074 16 R CA 1.716 57.808 56.100 -0.013 0.000 0.991 16 R CB 0.231 30.557 30.300 0.043 0.000 0.883 16 R HN -0.339 8.042 8.270 0.185 0.000 0.457 17 K N -2.005 118.365 120.400 -0.051 0.000 2.167 17 K HA -0.196 4.097 4.320 -0.046 0.000 0.203 17 K C 0.795 177.325 176.600 -0.117 0.000 1.052 17 K CA 1.193 57.447 56.287 -0.055 0.000 0.956 17 K CB 0.530 33.025 32.500 -0.009 0.000 0.735 17 K HN -0.591 7.513 8.250 -0.008 0.141 0.451 18 L N 0.073 121.182 121.223 -0.189 0.000 2.499 18 L HA -0.182 3.978 4.340 -0.301 0.000 0.281 18 L C -0.001 176.663 176.870 -0.344 0.000 1.234 18 L CA 0.580 55.225 54.840 -0.325 0.000 0.839 18 L CB 0.531 42.318 42.059 -0.455 0.000 1.104 18 L HN -0.424 7.606 8.230 -0.165 0.101 0.500 19 G N 0.687 109.259 108.800 -0.379 0.000 2.414 19 G HA2 -0.085 3.748 3.960 -0.212 0.000 0.236 19 G HA3 -0.085 3.707 3.960 -0.280 0.000 0.236 19 G C 1.072 175.789 174.900 -0.304 0.000 1.293 19 G CA -0.115 44.811 45.100 -0.290 0.000 0.869 19 G HN 0.101 8.097 8.290 -0.490 0.000 0.556 20 S N 4.069 119.635 115.700 -0.223 0.000 2.359 20 S HA -0.466 3.859 4.470 -0.242 0.000 0.223 20 S C 1.837 176.314 174.600 -0.205 0.000 1.039 20 S CA 4.739 62.815 58.200 -0.206 0.000 1.042 20 S CB -0.331 62.789 63.200 -0.133 0.000 0.915 20 S HN 0.414 8.618 8.310 -0.177 0.000 0.439 21 T N 2.635 117.090 114.554 -0.164 0.000 2.915 21 T HA -0.167 4.118 4.350 -0.108 0.000 0.269 21 T C 2.112 176.714 174.700 -0.163 0.000 1.071 21 T CA 3.420 65.442 62.100 -0.131 0.000 1.132 21 T CB -0.523 68.291 68.868 -0.090 0.000 0.878 21 T HN 0.177 8.327 8.240 -0.150 0.000 0.479 22 V N 2.025 121.796 119.914 -0.238 0.000 2.323 22 V HA -0.471 3.540 4.120 -0.182 0.000 0.244 22 V C 1.514 177.405 176.094 -0.338 0.000 1.041 22 V CA 4.342 66.471 62.300 -0.285 0.000 1.025 22 V CB -0.214 31.313 31.823 -0.493 0.000 0.656 22 V HN -0.858 7.044 8.190 -0.260 0.132 0.451 23 R N -1.549 118.651 120.500 -0.500 0.000 2.092 23 R HA -0.294 3.552 4.340 -0.823 0.000 0.231 23 R C 2.174 178.176 176.300 -0.497 0.000 1.119 23 R CA 3.336 58.952 56.100 -0.806 0.000 0.970 23 R CB -0.765 28.737 30.300 -1.330 0.000 0.864 23 R HN 0.506 8.485 8.270 -0.485 0.000 0.440 24 E N -0.176 119.859 120.200 -0.275 0.000 2.058 24 E HA -0.332 3.995 4.350 -0.039 0.000 0.194 24 E C 2.617 179.202 176.600 -0.025 0.000 0.997 24 E CA 3.126 59.468 56.400 -0.096 0.000 0.801 24 E CB -0.661 28.992 29.700 -0.077 0.000 0.746 24 E HN 0.246 8.430 8.360 -0.292 0.000 0.450 25 Q N -0.753 119.017 119.800 -0.049 0.000 2.123 25 Q HA -0.217 4.135 4.340 0.020 0.000 0.199 25 Q C 2.855 178.886 176.000 0.053 0.000 0.966 25 Q CA 2.842 58.647 55.803 0.004 0.000 0.845 25 Q CB 0.099 28.833 28.738 -0.006 0.000 0.907 25 Q HN -0.548 7.662 8.270 -0.100 0.000 0.439 26 L N -0.464 120.787 121.223 0.047 0.000 2.046 26 L HA -0.442 3.995 4.340 0.161 0.000 0.208 26 L C 1.770 178.830 176.870 0.317 0.000 1.077 26 L CA 3.534 58.477 54.840 0.172 0.000 0.747 26 L CB -0.504 41.665 42.059 0.182 0.000 0.896 26 L HN 0.110 8.311 8.230 -0.049 0.000 0.432 27 K N -0.344 120.301 120.400 0.408 0.000 2.057 27 K HA -0.403 4.280 4.320 0.606 0.000 0.207 27 K C 2.199 178.931 176.600 0.220 0.000 1.049 27 K CA 3.640 60.213 56.287 0.476 0.000 0.931 27 K CB -0.225 32.566 32.500 0.485 0.000 0.714 27 K HN 0.334 8.621 8.250 0.250 0.113 0.440 28 K N -1.552 118.936 120.400 0.146 0.000 2.097 28 K HA -0.327 4.041 4.320 0.080 0.000 0.206 28 K C 2.609 179.251 176.600 0.070 0.000 1.049 28 K CA 3.333 59.672 56.287 0.087 0.000 0.933 28 K CB -0.201 32.335 32.500 0.060 0.000 0.717 28 K HN -0.108 8.155 8.250 0.138 0.070 0.442 29 K N -0.336 120.117 120.400 0.088 0.000 2.097 29 K HA -0.234 4.119 4.320 0.055 0.000 0.206 29 K C 2.525 179.148 176.600 0.037 0.000 1.049 29 K CA 2.347 58.678 56.287 0.074 0.000 0.933 29 K CB -0.517 32.047 32.500 0.107 0.000 0.717 29 K HN -0.164 8.067 8.250 0.110 0.085 0.442 30 L N -1.148 120.096 121.223 0.034 0.000 2.046 30 L HA -0.336 3.887 4.340 -0.195 0.000 0.208 30 L C 2.157 178.974 176.870 -0.089 0.000 1.077 30 L CA 3.044 57.830 54.840 -0.090 0.000 0.747 30 L CB -0.367 41.638 42.059 -0.090 0.000 0.896 30 L HN -0.028 8.184 8.230 0.106 0.081 0.432 31 V N -2.074 117.831 119.914 -0.014 0.000 2.295 31 V HA -0.489 3.617 4.120 -0.024 0.000 0.246 31 V C 1.459 177.541 176.094 -0.021 0.000 1.049 31 V CA 4.400 66.695 62.300 -0.010 0.000 1.024 31 V CB -0.091 31.748 31.823 0.027 0.000 0.648 31 V HN 0.015 8.148 8.190 0.031 0.076 0.447 32 E N -2.182 118.013 120.200 -0.009 0.000 2.106 32 E HA -0.329 4.016 4.350 -0.009 0.000 0.192 32 E C 2.571 179.152 176.600 -0.032 0.000 0.984 32 E CA 2.495 58.889 56.400 -0.010 0.000 0.806 32 E CB -0.236 29.468 29.700 0.007 0.000 0.750 32 E HN -0.221 8.143 8.360 0.006 0.000 0.458 33 V N 1.719 121.601 119.914 -0.053 0.000 2.594 33 V HA -0.313 3.774 4.120 -0.055 0.000 0.253 33 V C 1.529 177.539 176.094 -0.139 0.000 1.069 33 V CA 2.434 64.681 62.300 -0.087 0.000 1.082 33 V CB -0.463 31.306 31.823 -0.090 0.000 0.680 33 V HN 0.159 8.215 8.190 -0.045 0.106 0.469 34 L N -2.547 118.595 121.223 -0.136 0.000 2.263 34 L HA -0.448 3.783 4.340 -0.182 0.000 0.216 34 L C 1.572 178.419 176.870 -0.037 0.000 1.111 34 L CA 2.677 57.449 54.840 -0.112 0.000 0.773 34 L CB -1.172 40.841 42.059 -0.076 0.000 0.906 34 L HN -0.467 7.667 8.230 -0.121 0.024 0.439 35 E N -3.338 116.841 120.200 -0.035 0.000 2.204 35 E HA -0.249 4.221 4.350 0.010 -0.114 0.194 35 E C 0.334 176.931 176.600 -0.004 0.000 0.989 35 E CA 1.716 58.112 56.400 -0.007 0.000 0.824 35 E CB 0.341 30.034 29.700 -0.011 0.000 0.756 35 E HN -0.578 7.715 8.360 -0.047 0.039 0.477 36 S N -3.448 112.218 115.700 -0.058 0.000 2.689 36 S HA 0.307 4.738 4.470 -0.065 0.000 0.151 36 S C -2.373 172.112 174.600 -0.192 0.000 1.155 36 S CA -2.477 55.671 58.200 -0.086 0.000 1.144 36 S CB 0.766 63.943 63.200 -0.039 0.000 1.526 36 S HN -0.437 7.676 8.310 -0.084 0.146 0.419 37 P HA -0.072 4.188 4.420 -0.376 -0.066 0.221 37 P C -0.276 176.643 177.300 -0.635 0.000 1.150 37 P CA 1.038 63.843 63.100 -0.491 0.000 0.800 37 P CB 0.498 31.781 31.700 -0.694 0.000 0.787 38 R N -2.384 117.852 120.500 -0.441 0.000 4.496 38 R HA 0.084 4.072 4.340 -0.586 0.000 0.211 38 R C -1.347 174.958 176.300 0.008 0.000 1.738 38 R CA -1.273 54.683 56.100 -0.241 0.000 1.528 38 R CB -2.368 27.912 30.300 -0.034 0.000 1.414 38 R HN -0.030 7.984 8.270 -0.359 0.040 0.812 39 I N 2.708 123.281 120.570 0.004 0.000 2.337 39 I HA 0.013 4.230 4.170 0.078 0.000 0.291 39 I C 0.767 177.041 176.117 0.262 0.000 1.046 39 I CA -0.710 60.660 61.300 0.117 0.000 1.324 39 I CB 0.738 38.776 38.000 0.064 0.000 1.409 39 I HN -0.234 7.742 8.210 -0.253 0.082 0.494 40 E N 9.321 129.620 120.200 0.165 0.000 2.160 40 E HA -0.351 4.067 4.350 0.113 0.000 0.195 40 E C -0.015 176.631 176.600 0.076 0.000 0.991 40 E CA 2.775 59.240 56.400 0.109 0.000 0.810 40 E CB -0.641 29.096 29.700 0.061 0.000 0.742 40 E HN 0.727 9.157 8.360 0.117 0.000 0.466 41 A N -4.387 118.482 122.820 0.082 0.000 2.119 41 A HA -0.143 4.201 4.320 0.039 0.000 0.217 41 A C 0.355 177.982 177.584 0.072 0.000 1.153 41 A CA 1.737 53.810 52.037 0.060 0.000 0.692 41 A CB -0.151 18.880 19.000 0.053 0.000 0.799 41 A HN -0.104 8.067 8.150 0.089 0.033 0.458 42 N N -4.379 114.401 118.700 0.134 0.000 2.322 42 N HA 0.072 4.863 4.740 0.085 0.000 0.181 42 N C -0.181 175.381 175.510 0.086 0.000 1.088 42 N CA -0.042 53.098 53.050 0.150 0.000 0.885 42 N CB 1.657 40.281 38.487 0.227 0.000 1.013 42 N HN -0.248 8.070 8.380 0.185 0.173 0.472 43 K N 1.945 122.341 120.400 -0.005 0.000 2.414 43 K HA -0.084 3.673 4.320 -1.161 -0.133 0.272 43 K C -0.828 175.601 176.600 -0.285 0.000 0.993 43 K CA 1.014 57.019 56.287 -0.469 0.000 0.964 43 K CB 0.707 32.971 32.500 -0.394 0.000 0.925 43 K HN -0.678 7.505 8.250 0.093 0.123 0.487 44 L N 4.921 125.937 121.223 -0.345 0.000 2.264 44 L HA 0.142 4.427 4.340 -0.092 0.000 0.289 44 L C -1.372 175.404 176.870 -0.158 0.000 1.044 44 L CA -0.811 53.931 54.840 -0.163 0.000 0.807 44 L CB 0.558 42.560 42.059 -0.094 0.000 1.192 44 L HN 0.656 8.450 8.230 -0.556 0.102 0.425 45 R N 4.267 124.708 120.500 -0.099 0.000 2.308 45 R HA -0.057 4.222 4.340 -0.102 0.000 0.305 45 R C 0.830 177.094 176.300 -0.060 0.000 1.053 45 R CA 0.276 56.327 56.100 -0.082 0.000 0.957 45 R CB 0.014 30.278 30.300 -0.060 0.000 1.022 45 R HN 0.401 8.627 8.270 -0.074 0.000 0.461 46 G N 5.640 114.407 108.800 -0.054 0.000 2.313 46 G HA2 -0.300 3.642 3.960 -0.030 0.000 0.215 46 G HA3 -0.300 3.641 3.960 -0.032 0.000 0.215 46 G C -0.709 174.172 174.900 -0.032 0.000 1.023 46 G CA -0.410 44.669 45.100 -0.036 0.000 0.626 46 G HN 0.450 8.703 8.290 -0.061 0.000 0.503 47 M N 1.851 121.425 119.600 -0.044 0.000 2.146 47 M HA 0.341 4.813 4.480 -0.014 0.000 0.357 47 M C -0.542 175.721 176.300 -0.061 0.000 1.261 47 M CA -3.108 52.169 55.300 -0.038 0.000 1.106 47 M CB -1.642 30.935 32.600 -0.039 0.000 1.612 47 M HN -0.451 7.696 8.290 -0.058 0.109 0.470 48 P HA -0.257 4.156 4.420 -0.013 0.000 0.214 48 P C -0.611 176.673 177.300 -0.027 0.000 1.164 48 P CA 2.519 65.611 63.100 -0.014 0.000 0.942 48 P CB 0.334 32.042 31.700 0.013 0.000 0.791 49 D N -4.568 115.826 120.400 -0.010 0.000 3.060 49 D HA 0.157 4.719 4.640 -0.129 0.000 0.326 49 D C -2.039 174.288 176.300 0.045 0.000 1.253 49 D CA -0.379 53.637 54.000 0.026 0.000 0.737 49 D CB 0.064 40.982 40.800 0.196 0.000 1.260 49 D HN 0.056 8.433 8.370 0.011 0.000 0.542 50 C N 0.013 119.202 119.300 -0.184 0.000 2.358 50 C HA 0.913 5.602 4.460 0.062 -0.192 0.342 50 C C -1.184 173.534 174.990 -0.453 0.000 1.234 50 C CA -1.844 57.090 59.018 -0.140 0.000 1.969 50 C CB 1.763 29.451 27.740 -0.087 0.000 2.346 50 C HN -0.418 7.665 8.230 -0.245 0.000 0.525 51 Y N 1.204 121.251 120.300 -0.422 0.000 2.553 51 Y HA 0.488 5.016 4.550 -0.280 -0.146 0.347 51 Y C -1.481 174.030 175.900 -0.648 0.000 1.019 51 Y CA -1.407 56.375 58.100 -0.530 0.000 1.032 51 Y CB 4.461 42.529 38.460 -0.653 0.000 1.284 51 Y HN 1.242 9.247 8.280 -0.284 0.105 0.466 52 K N 0.991 121.260 120.400 -0.219 0.000 2.378 52 K HA 1.013 5.434 4.320 -0.220 -0.232 0.252 52 K C -2.018 174.568 176.600 -0.024 0.000 0.931 52 K CA -2.124 54.075 56.287 -0.148 0.000 0.794 52 K CB 3.342 35.802 32.500 -0.067 0.000 1.181 52 K HN 0.901 8.981 8.250 -0.105 0.107 0.425 53 I N 3.033 123.630 120.570 0.045 0.000 2.465 53 I HA 0.301 4.528 4.170 0.095 0.000 0.291 53 I C -1.828 174.351 176.117 0.103 0.000 1.014 53 I CA -0.985 60.382 61.300 0.111 0.000 1.093 53 I CB 3.168 41.286 38.000 0.196 0.000 1.267 53 I HN 0.780 9.013 8.210 0.039 0.000 0.431 54 K N 5.172 125.626 120.400 0.089 0.000 2.203 54 K HA 0.750 5.317 4.320 0.100 -0.187 0.251 54 K C -0.919 175.734 176.600 0.089 0.000 0.944 54 K CA -2.359 53.980 56.287 0.086 0.000 0.829 54 K CB 2.024 34.562 32.500 0.063 0.000 1.125 54 K HN 0.089 8.388 8.250 0.082 0.000 0.430 55 L N 2.673 123.956 121.223 0.101 0.000 2.312 55 L HA 0.314 4.701 4.340 0.078 0.000 0.281 55 L C 0.712 177.626 176.870 0.073 0.000 1.070 55 L CA -1.132 53.763 54.840 0.092 0.000 0.805 55 L CB 1.244 43.370 42.059 0.111 0.000 1.174 55 L HN 0.621 8.922 8.230 0.119 0.000 0.434 56 R N 3.103 123.637 120.500 0.056 0.000 2.120 56 R HA -0.265 4.099 4.340 0.039 0.000 0.234 56 R C 0.377 176.703 176.300 0.043 0.000 1.123 56 R CA 2.375 58.500 56.100 0.043 0.000 0.975 56 R CB -0.566 29.755 30.300 0.034 0.000 0.866 56 R HN 0.553 8.856 8.270 0.054 0.000 0.446 57 S N 1.471 117.202 115.700 0.052 0.000 2.354 57 S HA -0.075 4.417 4.470 0.037 0.000 0.200 57 S C 1.041 175.684 174.600 0.072 0.000 1.055 57 S CA 1.743 59.974 58.200 0.051 0.000 1.077 57 S CB 0.194 63.420 63.200 0.042 0.000 0.992 57 S HN -0.048 8.266 8.310 0.056 0.030 0.423 58 S N -0.164 115.613 115.700 0.129 0.000 2.540 58 S HA 0.102 4.627 4.470 0.091 0.000 0.218 58 S C -0.241 174.413 174.600 0.090 0.000 0.977 58 S CA -0.064 58.230 58.200 0.157 0.000 0.918 58 S CB 0.650 64.024 63.200 0.291 0.000 0.806 58 S HN -0.331 8.075 8.310 0.159 0.000 0.496 59 G N 0.991 109.845 108.800 0.090 0.000 2.291 59 G HA2 -0.338 3.777 3.960 0.031 0.000 0.271 59 G HA3 -0.338 3.588 3.960 -0.056 0.000 0.271 59 G C -1.568 173.282 174.900 -0.084 0.000 1.099 59 G CA 0.094 45.193 45.100 -0.002 0.000 0.919 59 G HN -0.479 7.825 8.290 0.121 0.059 0.496 60 Y N -2.320 117.986 120.300 0.011 0.000 2.352 60 Y HA 0.377 5.017 4.550 0.016 -0.081 0.326 60 Y C -0.631 175.287 175.900 0.030 0.000 1.166 60 Y CA -0.064 58.045 58.100 0.014 0.000 1.182 60 Y CB 1.962 40.420 38.460 -0.003 0.000 1.216 60 Y HN -0.451 8.013 8.280 0.307 0.000 0.474 61 R N -0.419 120.177 120.500 0.161 0.000 2.740 61 R HA 0.931 5.562 4.340 0.114 -0.223 0.282 61 R C -1.879 174.496 176.300 0.125 0.000 0.969 61 R CA -2.044 54.120 56.100 0.108 0.000 0.918 61 R CB 3.448 33.773 30.300 0.043 0.000 1.175 61 R HN 1.050 9.298 8.270 0.159 0.117 0.464 62 L N 1.956 123.250 121.223 0.118 0.000 2.385 62 L HA 0.571 5.100 4.340 0.142 -0.104 0.273 62 L C -2.774 174.128 176.870 0.053 0.000 0.990 62 L CA -0.966 53.963 54.840 0.149 0.000 0.821 62 L CB 3.980 46.202 42.059 0.271 0.000 1.279 62 L HN 0.752 9.046 8.230 0.107 0.000 0.412 63 V N 6.433 126.341 119.914 -0.010 0.000 2.409 63 V HA 0.908 5.110 4.120 -0.232 -0.221 0.291 63 V C -1.260 174.815 176.094 -0.032 0.000 1.020 63 V CA -1.453 60.765 62.300 -0.136 0.000 0.848 63 V CB 1.498 33.168 31.823 -0.255 0.000 0.990 63 V HN 0.878 8.974 8.190 0.024 0.108 0.430 64 Y N 3.980 124.284 120.300 0.007 0.000 2.576 64 Y HA 0.766 5.449 4.550 -0.040 -0.157 0.346 64 Y C -2.788 173.173 175.900 0.101 0.000 1.018 64 Y CA -3.355 54.746 58.100 0.001 0.000 1.050 64 Y CB 3.073 41.492 38.460 -0.068 0.000 1.280 64 Y HN 1.009 8.959 8.280 -0.549 0.000 0.474 65 Q N -1.489 118.528 119.800 0.361 0.000 2.312 65 Q HA 0.794 5.515 4.340 0.316 -0.192 0.263 65 Q C -0.733 175.476 176.000 0.348 0.000 0.995 65 Q CA -2.340 53.660 55.803 0.327 0.000 0.853 65 Q CB 3.239 32.120 28.738 0.239 0.000 1.300 65 Q HN 1.026 9.403 8.270 0.351 0.104 0.448 66 V N 3.968 124.077 119.914 0.325 0.000 2.368 66 V HA 0.037 4.210 4.120 0.088 0.000 0.266 66 V C -0.723 175.451 176.094 0.134 0.000 1.045 66 V CA -0.393 61.996 62.300 0.149 0.000 0.899 66 V CB -0.220 31.600 31.823 -0.004 0.000 1.006 66 V HN 0.786 9.223 8.190 0.413 0.000 0.470 67 I N 9.404 130.049 120.570 0.124 0.000 2.282 67 I HA 0.016 4.248 4.170 0.103 0.000 0.290 67 I C -0.706 175.497 176.117 0.143 0.000 1.090 67 I CA -0.494 60.875 61.300 0.115 0.000 1.231 67 I CB -1.298 36.754 38.000 0.087 0.000 1.434 67 I HN 0.812 9.097 8.210 0.125 0.000 0.487 68 D N 7.551 128.035 120.400 0.140 0.000 2.178 68 D HA -0.300 4.524 4.640 0.307 0.000 0.202 68 D C 0.337 176.715 176.300 0.131 0.000 0.974 68 D CA 3.011 57.121 54.000 0.184 0.000 0.841 68 D CB 0.086 40.975 40.800 0.147 0.000 0.953 68 D HN 0.046 8.486 8.370 0.117 0.000 0.478 69 E N -1.561 118.693 120.200 0.090 0.000 2.085 69 E HA -0.200 4.181 4.350 0.052 0.000 0.194 69 E C 0.566 177.202 176.600 0.060 0.000 0.994 69 E CA 2.076 58.512 56.400 0.060 0.000 0.801 69 E CB -0.030 29.695 29.700 0.040 0.000 0.743 69 E HN 0.423 8.811 8.360 0.087 0.024 0.453 70 K N -3.765 116.683 120.400 0.079 0.000 2.355 70 K HA 0.041 4.399 4.320 0.064 0.000 0.198 70 K C -0.393 176.293 176.600 0.143 0.000 1.039 70 K CA -0.206 56.133 56.287 0.086 0.000 1.075 70 K CB 1.200 33.739 32.500 0.065 0.000 0.870 70 K HN -0.684 7.501 8.250 0.092 0.120 0.540 71 V N -4.229 115.781 119.914 0.159 0.000 5.083 71 V HA -0.438 3.844 4.120 0.270 0.000 0.286 71 V C -2.000 174.265 176.094 0.286 0.000 0.428 71 V CA 1.219 63.613 62.300 0.156 0.000 0.750 71 V CB -1.867 29.912 31.823 -0.074 0.000 0.642 71 V HN -0.172 7.937 8.190 0.156 0.176 1.362 72 V N -1.050 119.039 119.914 0.290 0.000 2.789 72 V HA 0.520 5.035 4.120 0.294 -0.219 0.311 72 V C -2.064 174.123 176.094 0.155 0.000 1.073 72 V CA -2.307 60.148 62.300 0.259 0.000 0.921 72 V CB 4.361 36.331 31.823 0.244 0.000 1.009 72 V HN -0.413 7.906 8.190 0.241 0.016 0.426 73 V N 8.923 128.871 119.914 0.055 0.000 2.364 73 V HA 0.291 4.575 4.120 0.021 -0.152 0.272 73 V C -1.849 174.226 176.094 -0.030 0.000 1.036 73 V CA -0.564 61.703 62.300 -0.055 0.000 0.880 73 V CB 0.674 32.308 31.823 -0.315 0.000 0.991 73 V HN 1.040 9.144 8.190 0.052 0.117 0.460 74 F N 9.878 129.779 119.950 -0.083 0.000 2.388 74 F HA 0.487 5.081 4.527 -0.185 -0.178 0.358 74 F C -1.782 173.985 175.800 -0.055 0.000 1.122 74 F CA -2.708 55.235 58.000 -0.096 0.000 1.056 74 F CB 3.138 42.126 39.000 -0.021 0.000 1.155 74 F HN 0.967 9.415 8.300 0.246 0.000 0.461 75 V N 8.436 127.959 119.914 -0.652 0.000 2.470 75 V HA -0.134 3.922 4.120 -0.108 0.000 0.276 75 V C -0.567 175.177 176.094 -0.583 0.000 1.040 75 V CA 0.949 62.984 62.300 -0.441 0.000 1.008 75 V CB -0.766 30.799 31.823 -0.431 0.000 0.990 75 V HN 0.957 8.535 8.190 -0.838 0.109 0.477 76 I N 8.259 128.702 120.570 -0.211 0.000 2.628 76 I HA -0.183 3.887 4.170 -0.166 0.000 0.255 76 I C -0.474 175.618 176.117 -0.041 0.000 1.119 76 I CA 2.082 63.328 61.300 -0.091 0.000 1.448 76 I CB 0.827 38.875 38.000 0.081 0.000 1.133 76 I HN 0.322 8.497 8.210 -0.059 0.000 0.438 77 S N -4.326 111.363 115.700 -0.017 0.000 2.556 77 S HA 0.362 4.855 4.470 0.038 0.000 0.271 77 S C -2.492 172.148 174.600 0.067 0.000 1.135 77 S CA -1.192 57.020 58.200 0.019 0.000 0.858 77 S CB 3.667 66.857 63.200 -0.017 0.000 1.114 77 S HN -0.349 7.950 8.310 -0.018 0.000 0.468 78 V N 1.205 121.190 119.914 0.119 0.000 2.851 78 V HA 0.610 4.957 4.120 0.161 -0.131 0.307 78 V C -0.828 175.369 176.094 0.173 0.000 1.129 78 V CA -1.710 60.702 62.300 0.187 0.000 0.932 78 V CB 3.630 35.660 31.823 0.345 0.000 1.024 78 V HN 0.124 8.380 8.190 0.109 0.000 0.426 79 G N 7.058 115.979 108.800 0.201 0.000 2.104 79 G HA2 0.085 4.285 3.960 0.399 0.000 0.055 79 G HA3 0.085 4.153 3.960 0.179 0.000 0.055 79 G C -2.720 172.294 174.900 0.189 0.000 0.815 79 G CA 0.622 45.877 45.100 0.257 0.000 1.125 79 G HN 0.865 9.275 8.290 0.200 0.000 0.379 80 K N 1.411 121.837 120.400 0.043 0.000 2.395 80 K HA 0.466 4.725 4.320 -0.103 0.000 0.247 80 K C -1.956 174.644 176.600 -0.001 0.000 0.973 80 K CA -1.201 55.045 56.287 -0.068 0.000 0.828 80 K CB 3.287 35.680 32.500 -0.178 0.000 1.272 80 K HN -0.030 8.255 8.250 0.057 0.000 0.439 81 A N -0.083 122.750 122.820 0.021 0.000 2.628 81 A HA 0.262 4.675 4.320 0.154 0.000 0.267 81 A C 0.302 177.973 177.584 0.145 0.000 1.159 81 A CA 0.666 52.784 52.037 0.134 0.000 0.972 81 A CB 0.470 19.573 19.000 0.172 0.000 1.211 81 A HN 0.657 8.796 8.150 -0.018 0.000 0.576 82 E N -0.376 119.854 120.200 0.050 0.000 2.358 82 E HA -0.218 4.151 4.350 0.030 0.000 0.195 82 E C -0.062 176.551 176.600 0.021 0.000 1.010 82 E CA 1.356 57.770 56.400 0.023 0.000 0.856 82 E CB -1.171 28.523 29.700 -0.011 0.000 0.795 82 E HN 0.282 8.649 8.360 0.011 0.000 0.504 83 A N -1.441 121.402 122.820 0.038 0.000 2.348 83 A HA 0.141 4.470 4.320 0.015 0.000 0.224 83 A C -1.029 176.593 177.584 0.063 0.000 1.227 83 A CA -0.114 51.943 52.037 0.034 0.000 0.885 83 A CB -0.339 18.677 19.000 0.027 0.000 0.933 83 A HN -0.187 7.955 8.150 0.046 0.035 0.506 84 S N -3.570 112.208 115.700 0.130 0.000 3.380 84 S HA -0.405 4.455 4.470 0.519 -0.079 0.300 84 S C 0.665 175.436 174.600 0.286 0.000 1.255 84 S CA 1.244 59.595 58.200 0.252 0.000 0.963 84 S CB -1.031 62.168 63.200 -0.003 0.000 1.106 84 S HN -0.596 7.594 8.310 0.140 0.203 0.629 85 E N -0.496 119.803 120.200 0.166 0.000 2.204 85 E HA -0.270 4.141 4.350 0.102 0.000 0.194 85 E C 1.759 178.415 176.600 0.095 0.000 0.989 85 E CA 2.341 58.807 56.400 0.109 0.000 0.824 85 E CB -0.437 29.304 29.700 0.069 0.000 0.756 85 E HN 0.295 8.676 8.360 0.133 0.059 0.477 86 V N -4.620 115.331 119.914 0.063 0.000 2.809 86 V HA -0.195 3.916 4.120 -0.015 0.000 0.256 86 V C 1.166 177.189 176.094 -0.119 0.000 1.080 86 V CA 2.463 64.725 62.300 -0.062 0.000 1.102 86 V CB -1.167 30.556 31.823 -0.166 0.000 0.705 86 V HN -0.316 7.908 8.190 0.097 0.025 0.475 87 Y N 0.048 120.358 120.300 0.016 0.000 2.475 87 Y HA -0.145 4.411 4.550 0.009 0.000 0.289 87 Y C 2.012 177.922 175.900 0.015 0.000 1.121 87 Y CA 3.561 61.667 58.100 0.009 0.000 1.257 87 Y CB -0.690 37.768 38.460 -0.003 0.000 1.026 87 Y HN -0.389 7.917 8.280 0.314 0.163 0.555 88 S N -0.374 115.424 115.700 0.163 0.000 2.382 88 S HA -0.292 4.237 4.470 0.098 0.000 0.228 88 S C 2.401 177.046 174.600 0.075 0.000 1.027 88 S CA 3.882 62.143 58.200 0.101 0.000 0.991 88 S CB -0.860 62.389 63.200 0.082 0.000 0.823 88 S HN -0.502 7.783 8.310 0.178 0.131 0.469 89 E N 0.997 121.235 120.200 0.063 0.000 2.028 89 E HA -0.193 4.193 4.350 0.061 0.000 0.190 89 E C 1.977 178.615 176.600 0.063 0.000 0.984 89 E CA 2.434 58.868 56.400 0.058 0.000 0.800 89 E CB -0.192 29.536 29.700 0.048 0.000 0.758 89 E HN -0.803 7.585 8.360 0.059 0.007 0.448 90 A N 0.070 122.918 122.820 0.047 0.000 1.865 90 A HA -0.324 4.034 4.320 0.064 0.000 0.217 90 A C 1.978 179.602 177.584 0.067 0.000 1.191 90 A CA 3.335 55.403 52.037 0.050 0.000 0.623 90 A CB -0.628 18.374 19.000 0.005 0.000 0.826 90 A HN -0.476 7.688 8.150 0.025 0.000 0.444 91 V N -2.775 117.185 119.914 0.077 0.000 2.427 91 V HA -0.252 3.902 4.120 0.058 0.000 0.248 91 V C 1.476 177.601 176.094 0.051 0.000 1.051 91 V CA 2.894 65.233 62.300 0.065 0.000 1.048 91 V CB -0.340 31.524 31.823 0.069 0.000 0.666 91 V HN 0.222 8.359 8.190 0.094 0.109 0.456 92 K N -1.474 118.959 120.400 0.054 0.000 2.296 92 K HA -0.133 4.210 4.320 0.038 0.000 0.200 92 K C 1.719 178.347 176.600 0.046 0.000 1.048 92 K CA 1.357 57.671 56.287 0.045 0.000 0.966 92 K CB -0.291 32.237 32.500 0.045 0.000 0.754 92 K HN -0.768 7.519 8.250 0.061 0.000 0.466 93 R N -0.915 119.621 120.500 0.059 0.000 2.153 93 R HA -0.071 4.304 4.340 0.059 0.000 0.218 93 R C 0.963 177.291 176.300 0.047 0.000 1.072 93 R CA 1.042 57.182 56.100 0.066 0.000 0.990 93 R CB 0.397 30.763 30.300 0.110 0.000 0.889 93 R HN -0.370 7.809 8.270 0.065 0.130 0.452 94 I N 0.222 120.819 120.570 0.045 0.000 2.268 94 I HA -0.102 4.084 4.170 0.027 0.000 0.298 94 I C -1.331 174.797 176.117 0.020 0.000 1.185 94 I CA -0.449 60.870 61.300 0.032 0.000 1.548 94 I CB -2.936 35.085 38.000 0.035 0.000 1.492 94 I HN -0.546 7.667 8.210 0.050 0.027 0.711 95 L N 0.000 121.230 121.223 0.011 0.000 2.949 95 L HA 0.000 4.342 4.340 0.003 0.000 0.249 95 L CA 0.000 54.843 54.840 0.005 0.000 0.813 95 L CB 0.000 42.065 42.059 0.010 0.000 0.961 95 L HN 0.000 8.183 8.230 0.008 0.052 0.502