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 2kc1_1_A DATA FIRST_RESID -5 DATA SEQUENCE GIDPFTMVAL SLKISIGNVV KTMQFEPSTM VYDACRMIRE RIPEALAGPP DATA SEQUENCE NDFGLFLSDD DPKKGIWLEA GKALDYYMLR NGDTMEYRKK Q 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 -5 G C 0.000 174.910 174.900 0.017 0.000 0.946 -5 G CA 0.000 45.111 45.100 0.018 0.000 0.502 -4 I N -1.281 119.301 120.570 0.021 0.000 2.730 -4 I HA 0.369 4.558 4.170 0.032 0.000 0.298 -4 I C -1.794 174.348 176.117 0.041 0.000 1.089 -4 I CA -0.974 60.347 61.300 0.034 0.000 1.041 -4 I CB 2.374 40.402 38.000 0.046 0.000 1.235 -4 I HN 0.071 8.292 8.210 0.019 0.000 0.423 -3 D N 4.684 125.120 120.400 0.060 0.000 2.401 -3 D HA 0.141 4.775 4.640 -0.010 0.000 0.254 -3 D C -1.672 174.738 176.300 0.185 0.000 1.192 -3 D CA -1.133 52.902 54.000 0.058 0.000 0.885 -3 D CB 0.981 41.793 40.800 0.020 0.000 1.147 -3 D HN 0.014 8.419 8.370 0.060 0.000 0.478 -2 P HA 0.039 4.498 4.420 -0.005 -0.042 0.277 -2 P C -1.940 175.499 177.300 0.231 0.000 1.240 -2 P CA 0.074 63.218 63.100 0.073 0.000 0.798 -2 P CB 1.231 32.929 31.700 -0.002 0.000 0.979 -1 F N -6.054 113.869 119.950 -0.044 0.000 3.282 -1 F HA 0.206 4.709 4.527 -0.039 0.000 0.313 -1 F C -2.173 173.617 175.800 -0.018 0.000 1.217 -1 F CA -0.299 57.678 58.000 -0.037 0.000 0.737 -1 F CB 0.243 39.216 39.000 -0.044 0.000 1.813 -1 F HN 0.412 8.819 8.300 -0.252 -0.258 0.462 0 T N 5.375 119.693 114.554 -0.394 0.000 2.752 0 T HA 0.020 4.074 4.350 -0.493 0.000 0.295 0 T C 0.032 174.651 174.700 -0.134 0.000 0.923 0 T CA 1.848 63.730 62.100 -0.364 0.000 1.112 0 T CB -0.024 68.647 68.868 -0.327 0.000 0.884 0 T HN 0.147 8.638 8.240 -0.306 -0.435 0.525 1 M N 1.596 121.149 119.600 -0.079 0.000 7.319 1 M HA -0.477 3.999 4.480 -0.008 0.000 0.311 1 M C -0.452 175.849 176.300 0.002 0.000 0.480 1 M CA 1.691 56.976 55.300 -0.025 0.000 1.311 1 M CB -0.976 31.605 32.600 -0.032 0.000 0.421 1 M HN 0.168 8.406 8.290 -0.088 0.000 0.799 2 V N 3.396 123.312 119.914 0.004 0.000 2.421 2 V HA -0.137 3.998 4.120 0.025 0.000 0.271 2 V C -1.836 174.272 176.094 0.024 0.000 1.031 2 V CA -0.388 61.923 62.300 0.018 0.000 1.032 2 V CB -0.062 31.771 31.823 0.016 0.000 1.009 2 V HN -0.113 8.076 8.190 -0.003 0.000 0.477 3 A N 7.958 130.802 122.820 0.039 0.000 2.350 3 A HA 0.216 4.614 4.320 0.052 -0.047 0.324 3 A C -1.395 176.234 177.584 0.075 0.000 1.118 3 A CA -1.647 50.424 52.037 0.056 0.000 0.783 3 A CB 2.661 21.697 19.000 0.061 0.000 1.236 3 A HN -0.144 8.032 8.150 0.043 0.000 0.457 4 L N 1.665 122.953 121.223 0.108 0.000 2.433 4 L HA 0.009 4.404 4.340 0.092 0.000 0.284 4 L C -0.420 176.552 176.870 0.169 0.000 1.120 4 L CA -0.372 54.545 54.840 0.129 0.000 0.879 4 L CB -0.358 41.785 42.059 0.140 0.000 1.232 4 L HN 0.501 8.803 8.230 0.121 0.000 0.454 5 S N 6.798 122.565 115.700 0.112 0.000 2.411 5 S HA 0.345 5.089 4.470 0.092 -0.218 0.304 5 S C -1.129 173.543 174.600 0.121 0.000 1.098 5 S CA 0.527 58.785 58.200 0.097 0.000 1.068 5 S CB -0.058 63.172 63.200 0.050 0.000 1.032 5 S HN 0.104 8.464 8.310 0.084 0.000 0.511 6 L N 6.403 127.745 121.223 0.198 0.000 2.334 6 L HA 0.574 5.107 4.340 0.111 -0.126 0.272 6 L C -1.110 175.852 176.870 0.153 0.000 1.020 6 L CA -1.120 53.825 54.840 0.174 0.000 0.812 6 L CB 3.074 45.252 42.059 0.199 0.000 1.264 6 L HN 0.853 9.254 8.230 0.284 0.000 0.439 7 K N 2.254 122.716 120.400 0.103 0.000 2.250 7 K HA 0.127 4.621 4.320 0.082 -0.125 0.280 7 K C -1.006 175.659 176.600 0.107 0.000 1.098 7 K CA -0.391 55.948 56.287 0.087 0.000 0.916 7 K CB -0.365 32.169 32.500 0.057 0.000 1.209 7 K HN 0.780 8.969 8.250 0.082 0.111 0.461 8 I N 7.343 127.993 120.570 0.134 0.000 2.337 8 I HA 0.554 5.101 4.170 0.162 -0.280 0.291 8 I C -0.268 175.927 176.117 0.130 0.000 1.046 8 I CA -2.482 58.913 61.300 0.159 0.000 1.324 8 I CB -0.954 37.168 38.000 0.203 0.000 1.409 8 I HN 1.040 9.221 8.210 0.124 0.103 0.494 9 S N 8.185 123.966 115.700 0.135 0.000 2.420 9 S HA 0.499 5.225 4.470 0.099 -0.196 0.313 9 S C -0.635 174.059 174.600 0.156 0.000 1.079 9 S CA -1.402 56.869 58.200 0.118 0.000 1.104 9 S CB 0.668 63.922 63.200 0.091 0.000 0.969 9 S HN 0.591 8.870 8.310 0.141 0.116 0.471 10 I N 8.311 128.973 120.570 0.152 0.000 2.388 10 I HA 0.316 4.787 4.170 0.226 -0.166 0.281 10 I C 0.200 176.395 176.117 0.130 0.000 1.046 10 I CA -1.192 60.220 61.300 0.188 0.000 1.187 10 I CB 0.096 38.226 38.000 0.218 0.000 1.351 10 I HN 0.766 8.943 8.210 0.123 0.107 0.472 11 G N 9.192 118.057 108.800 0.109 0.000 3.729 11 G HA2 -0.514 3.479 3.960 0.054 0.000 0.327 11 G HA3 -0.514 3.495 3.960 0.081 0.000 0.327 11 G C -0.093 174.839 174.900 0.052 0.000 1.293 11 G CA 1.939 47.082 45.100 0.073 0.000 1.011 11 G HN 0.640 8.997 8.290 0.112 0.000 0.673 12 N N 3.675 122.407 118.700 0.052 0.000 2.159 12 N HA 0.079 4.840 4.740 0.035 0.000 0.217 12 N C -0.950 174.586 175.510 0.042 0.000 1.223 12 N CA -0.134 52.939 53.050 0.039 0.000 0.896 12 N CB 2.179 40.685 38.487 0.031 0.000 1.064 12 N HN -0.127 8.288 8.380 0.059 0.000 0.518 13 V N 3.698 123.644 119.914 0.054 0.000 2.334 13 V HA 0.020 4.164 4.120 0.039 0.000 0.267 13 V C -1.691 174.438 176.094 0.058 0.000 1.040 13 V CA 0.204 62.535 62.300 0.051 0.000 0.866 13 V CB 0.304 32.158 31.823 0.053 0.000 1.019 13 V HN -0.069 7.997 8.190 0.066 0.164 0.468 14 V N 10.025 129.967 119.914 0.047 0.000 2.333 14 V HA 0.331 4.700 4.120 0.065 -0.211 0.274 14 V C -0.662 175.456 176.094 0.040 0.000 1.028 14 V CA -0.664 61.666 62.300 0.050 0.000 0.851 14 V CB 0.203 32.050 31.823 0.042 0.000 1.000 14 V HN 0.360 8.572 8.190 0.037 0.000 0.456 15 K N 9.717 130.145 120.400 0.047 0.000 2.358 15 K HA 0.379 4.709 4.320 0.017 0.000 0.260 15 K C -0.905 175.714 176.600 0.031 0.000 0.956 15 K CA -2.484 53.820 56.287 0.028 0.000 0.834 15 K CB 2.245 34.756 32.500 0.019 0.000 1.102 15 K HN 0.924 9.100 8.250 0.065 0.114 0.431 16 T N 8.308 122.871 114.554 0.014 0.000 2.750 16 T HA -0.054 4.483 4.350 0.040 -0.164 0.286 16 T C -0.495 174.186 174.700 -0.031 0.000 0.911 16 T CA 1.613 63.720 62.100 0.012 0.000 1.130 16 T CB -0.298 68.573 68.868 0.005 0.000 0.873 16 T HN 0.454 8.698 8.240 0.007 0.000 0.536 17 M N 7.011 126.588 119.600 -0.039 0.000 2.364 17 M HA 0.364 4.706 4.480 -0.229 0.000 0.334 17 M C -1.589 174.530 176.300 -0.302 0.000 1.107 17 M CA -2.354 52.803 55.300 -0.238 0.000 0.988 17 M CB 2.510 34.881 32.600 -0.382 0.000 1.673 17 M HN 0.985 9.199 8.290 0.047 0.105 0.441 18 Q N 1.618 121.204 119.800 -0.358 0.000 2.331 18 Q HA 0.132 4.564 4.340 -0.063 -0.130 0.257 18 Q C -0.980 174.811 176.000 -0.348 0.000 0.957 18 Q CA -0.289 55.392 55.803 -0.202 0.000 0.923 18 Q CB 0.843 29.549 28.738 -0.053 0.000 1.212 18 Q HN 0.283 8.344 8.270 -0.347 0.000 0.443 19 F N 4.741 124.708 119.950 0.027 0.000 2.507 19 F HA 0.222 4.755 4.527 0.010 0.000 0.327 19 F C -0.471 175.332 175.800 0.005 0.000 1.068 19 F CA -1.497 56.510 58.000 0.012 0.000 0.965 19 F CB 3.407 42.409 39.000 0.004 0.000 1.192 19 F HN 0.898 9.194 8.300 0.196 0.122 0.476 20 E N 0.605 120.917 120.200 0.186 0.000 2.366 20 E HA 0.243 4.628 4.350 0.058 0.000 0.266 20 E C -0.564 176.088 176.600 0.087 0.000 1.051 20 E CA -2.078 54.373 56.400 0.085 0.000 0.884 20 E CB -0.558 29.160 29.700 0.030 0.000 1.006 20 E HN 0.076 8.563 8.360 0.211 0.000 0.417 21 P HA -0.180 4.278 4.420 0.064 0.000 0.216 21 P C 0.067 177.391 177.300 0.041 0.000 1.153 21 P CA 2.849 65.980 63.100 0.051 0.000 0.848 21 P CB 0.098 31.820 31.700 0.037 0.000 0.787 22 S N -6.587 109.128 115.700 0.025 0.000 2.631 22 S HA -0.055 4.428 4.470 0.022 0.000 0.217 22 S C -0.686 173.911 174.600 -0.005 0.000 0.958 22 S CA -0.510 57.698 58.200 0.013 0.000 0.920 22 S CB -0.917 62.285 63.200 0.004 0.000 0.776 22 S HN 0.067 8.388 8.310 0.020 0.000 0.517 23 T N 6.148 120.702 114.554 -0.001 0.000 2.834 23 T HA -0.115 4.199 4.350 -0.061 0.000 0.298 23 T C -0.671 173.980 174.700 -0.082 0.000 0.966 23 T CA 2.458 64.535 62.100 -0.037 0.000 1.141 23 T CB 0.472 69.352 68.868 0.021 0.000 0.905 23 T HN -0.481 7.565 8.240 0.024 0.208 0.535 24 M N 5.654 125.146 119.600 -0.180 0.000 2.228 24 M HA -0.005 4.555 4.480 -0.072 -0.123 0.326 24 M C 1.774 177.941 176.300 -0.221 0.000 1.122 24 M CA -0.727 54.448 55.300 -0.208 0.000 1.161 24 M CB -0.096 32.275 32.600 -0.383 0.000 1.437 24 M HN 0.462 8.615 8.290 -0.228 0.000 0.465 25 V N 2.397 122.279 119.914 -0.054 0.000 2.343 25 V HA -0.495 3.582 4.120 -0.071 0.000 0.247 25 V C 1.794 177.902 176.094 0.023 0.000 1.051 25 V CA 4.734 67.034 62.300 -0.001 0.000 1.036 25 V CB -0.445 31.444 31.823 0.111 0.000 0.654 25 V HN 0.767 8.982 8.190 0.042 0.000 0.451 26 Y N -3.189 117.149 120.300 0.064 0.000 2.352 26 Y HA -0.396 4.211 4.550 0.095 0.000 0.292 26 Y C 0.986 176.921 175.900 0.058 0.000 1.136 26 Y CA 2.225 60.367 58.100 0.071 0.000 1.227 26 Y CB -1.023 37.474 38.460 0.062 0.000 0.991 26 Y HN -0.854 7.545 8.280 0.198 0.000 0.545 27 D N 0.518 120.581 120.400 -0.561 0.000 2.213 27 D HA -0.307 4.217 4.640 -0.193 0.000 0.205 27 D C 1.231 177.471 176.300 -0.100 0.000 0.961 27 D CA 1.949 55.733 54.000 -0.360 0.000 0.853 27 D CB -0.391 40.106 40.800 -0.504 0.000 0.967 27 D HN -0.043 7.690 8.370 -0.816 0.148 0.496 28 A N 0.016 122.773 122.820 -0.105 0.000 1.933 28 A HA -0.238 4.195 4.320 0.188 0.000 0.218 28 A C 1.612 179.215 177.584 0.032 0.000 1.175 28 A CA 3.002 55.017 52.037 -0.037 0.000 0.628 28 A CB -0.723 18.040 19.000 -0.394 0.000 0.814 28 A HN 0.329 8.186 8.150 -0.187 0.181 0.444 29 C N -1.782 117.514 119.300 -0.006 0.000 2.429 29 C HA -0.446 3.893 4.460 -0.202 0.000 0.277 29 C C 1.403 176.364 174.990 -0.048 0.000 1.262 29 C CA 4.297 63.290 59.018 -0.040 0.000 1.733 29 C CB 0.025 27.849 27.740 0.140 0.000 2.010 29 C HN -0.083 8.148 8.230 0.000 0.000 0.483 30 R N -0.254 120.262 120.500 0.026 0.000 2.127 30 R HA -0.370 3.987 4.340 0.028 0.000 0.238 30 R C 2.096 178.404 176.300 0.014 0.000 1.134 30 R CA 3.244 59.362 56.100 0.031 0.000 0.975 30 R CB -0.311 30.023 30.300 0.057 0.000 0.865 30 R HN -0.470 7.749 8.270 0.044 0.078 0.447 31 M N -1.742 117.887 119.600 0.049 0.000 2.156 31 M HA -0.324 4.169 4.480 0.021 0.000 0.264 31 M C 2.261 178.563 176.300 0.003 0.000 1.067 31 M CA 3.914 59.247 55.300 0.055 0.000 1.131 31 M CB 0.237 32.934 32.600 0.163 0.000 1.368 31 M HN -0.548 7.651 8.290 0.077 0.137 0.416 32 I N -0.679 119.888 120.570 -0.005 0.000 2.202 32 I HA -0.500 3.640 4.170 -0.049 0.000 0.242 32 I C 1.573 177.603 176.117 -0.144 0.000 1.091 32 I CA 4.286 65.528 61.300 -0.096 0.000 1.368 32 I CB -0.610 37.248 38.000 -0.235 0.000 1.058 32 I HN -0.183 8.045 8.210 0.030 0.000 0.410 33 R N -0.891 119.502 120.500 -0.179 0.000 2.117 33 R HA -0.343 4.001 4.340 -0.146 -0.091 0.243 33 R C 1.968 178.226 176.300 -0.070 0.000 1.143 33 R CA 3.250 59.273 56.100 -0.127 0.000 0.968 33 R CB -0.788 29.457 30.300 -0.092 0.000 0.863 33 R HN 0.098 8.246 8.270 -0.204 0.000 0.444 34 E N -1.939 118.230 120.200 -0.052 0.000 2.230 34 E HA -0.126 4.206 4.350 -0.029 0.000 0.192 34 E C 2.080 178.657 176.600 -0.039 0.000 0.987 34 E CA 1.881 58.261 56.400 -0.034 0.000 0.841 34 E CB -0.042 29.646 29.700 -0.020 0.000 0.783 34 E HN -0.675 7.533 8.360 -0.054 0.120 0.481 35 R N -3.141 117.329 120.500 -0.051 0.000 2.156 35 R HA 0.056 4.368 4.340 -0.048 0.000 0.207 35 R C 0.723 176.995 176.300 -0.046 0.000 1.040 35 R CA 0.519 56.586 56.100 -0.054 0.000 1.013 35 R CB 1.643 31.897 30.300 -0.077 0.000 0.931 35 R HN -0.463 7.659 8.270 -0.058 0.112 0.465 36 I N -1.130 119.411 120.570 -0.048 0.000 2.418 36 I HA 0.478 4.634 4.170 -0.024 0.000 0.287 36 I C -1.595 174.501 176.117 -0.036 0.000 1.008 36 I CA -3.157 58.124 61.300 -0.033 0.000 1.104 36 I CB 2.195 40.183 38.000 -0.019 0.000 1.264 36 I HN 0.220 8.271 8.210 -0.061 0.122 0.438 37 P HA -0.003 4.397 4.420 -0.032 0.000 0.225 37 P C 1.242 178.528 177.300 -0.022 0.000 1.156 37 P CA 1.537 64.623 63.100 -0.024 0.000 0.787 37 P CB 0.533 32.225 31.700 -0.014 0.000 0.802 38 E N -0.160 120.039 120.200 -0.002 0.000 2.268 38 E HA -0.214 4.142 4.350 0.010 0.000 0.195 38 E C 0.804 177.407 176.600 0.006 0.000 0.995 38 E CA 1.951 58.361 56.400 0.017 0.000 0.836 38 E CB -0.753 28.978 29.700 0.052 0.000 0.763 38 E HN 0.185 8.496 8.360 0.003 0.050 0.491 39 A N -1.348 121.472 122.820 0.000 0.000 2.076 39 A HA -0.218 4.260 4.320 0.264 0.000 0.220 39 A C 0.689 178.184 177.584 -0.148 0.000 1.160 39 A CA 2.321 54.372 52.037 0.023 0.000 0.653 39 A CB -0.155 18.724 19.000 -0.202 0.000 0.801 39 A HN -0.631 7.485 8.150 -0.015 0.026 0.455 40 L N -3.115 118.029 121.223 -0.132 0.000 2.715 40 L HA 0.004 4.250 4.340 -0.156 0.000 0.238 40 L C 0.741 177.520 176.870 -0.151 0.000 1.212 40 L CA 0.072 54.830 54.840 -0.137 0.000 1.017 40 L CB -1.492 40.527 42.059 -0.066 0.000 1.269 40 L HN -0.370 7.639 8.230 -0.083 0.171 0.452 41 A N -1.273 121.400 122.820 -0.244 0.000 2.168 41 A HA 0.022 4.329 4.320 -0.021 0.000 0.215 41 A C -0.328 177.249 177.584 -0.013 0.000 1.152 41 A CA 0.757 52.737 52.037 -0.094 0.000 0.716 41 A CB 0.361 19.376 19.000 0.025 0.000 0.794 41 A HN -0.255 7.559 8.150 -0.362 0.119 0.465 42 G N -2.699 105.999 108.800 -0.170 0.000 2.561 42 G HA2 0.205 4.250 3.960 0.143 0.000 0.310 42 G HA3 0.205 4.530 3.960 0.609 0.000 0.310 42 G C -3.621 171.333 174.900 0.090 0.000 1.292 42 G CA -0.504 44.693 45.100 0.161 0.000 0.811 42 G HN -0.709 7.240 8.290 -0.466 0.061 0.482 43 P HA 0.431 4.909 4.420 0.096 0.000 0.271 43 P C -1.522 175.905 177.300 0.212 0.000 1.216 43 P CA -1.874 61.320 63.100 0.157 0.000 0.776 43 P CB -0.721 31.057 31.700 0.130 0.000 0.881 44 P HA -0.046 4.501 4.420 0.210 0.000 0.218 44 P C 0.408 177.835 177.300 0.211 0.000 1.149 44 P CA 2.124 65.334 63.100 0.182 0.000 0.817 44 P CB 0.537 32.315 31.700 0.130 0.000 0.785 45 N N -6.828 111.958 118.700 0.144 0.000 2.422 45 N HA -0.193 4.614 4.740 0.112 0.000 0.181 45 N C 0.261 175.807 175.510 0.060 0.000 1.080 45 N CA 0.604 53.712 53.050 0.096 0.000 0.893 45 N CB -0.132 38.384 38.487 0.048 0.000 0.973 45 N HN -0.177 8.256 8.380 0.120 0.019 0.456 46 D N -1.167 119.299 120.400 0.111 0.000 2.194 46 D HA -0.119 4.481 4.640 -0.066 0.000 0.204 46 D C -0.283 175.975 176.300 -0.070 0.000 0.964 46 D CA 2.396 56.410 54.000 0.023 0.000 0.846 46 D CB 0.953 41.804 40.800 0.085 0.000 0.962 46 D HN -0.519 7.788 8.370 0.177 0.169 0.490 47 F N -1.942 117.959 119.950 -0.081 0.000 2.364 47 F HA 0.007 4.581 4.527 -0.172 -0.151 0.316 47 F C -0.362 175.373 175.800 -0.109 0.000 1.133 47 F CA 0.642 58.537 58.000 -0.175 0.000 1.051 47 F CB 2.260 41.065 39.000 -0.327 0.000 1.342 47 F HN -0.640 7.949 8.300 0.482 0.000 0.507 48 G N -4.268 104.583 108.800 0.085 0.000 2.506 48 G HA2 0.309 4.472 3.960 0.340 0.000 0.292 48 G HA3 0.309 4.504 3.960 0.392 0.000 0.292 48 G C -2.892 172.247 174.900 0.399 0.000 1.425 48 G CA -0.099 45.194 45.100 0.322 0.000 0.788 48 G HN 0.491 8.734 8.290 -0.078 0.000 0.490 49 L N -0.459 121.013 121.223 0.414 0.000 2.276 49 L HA 0.205 4.724 4.340 0.299 0.000 0.286 49 L C -1.842 175.068 176.870 0.066 0.000 1.061 49 L CA -0.527 54.462 54.840 0.248 0.000 0.807 49 L CB 1.248 43.379 42.059 0.119 0.000 1.177 49 L HN 0.540 9.004 8.230 0.390 0.000 0.429 50 F N 6.190 125.958 119.950 -0.303 0.000 2.382 50 F HA 0.478 4.687 4.527 -0.774 -0.146 0.361 50 F C -1.962 173.608 175.800 -0.384 0.000 1.109 50 F CA -2.489 55.127 58.000 -0.639 0.000 1.031 50 F CB 2.572 40.976 39.000 -0.993 0.000 1.234 50 F HN 0.135 8.370 8.300 0.061 0.102 0.445 51 L N 9.355 130.078 121.223 -0.833 0.000 2.500 51 L HA -0.050 4.053 4.340 -0.395 0.000 0.272 51 L C -1.826 174.563 176.870 -0.801 0.000 1.149 51 L CA 0.527 54.989 54.840 -0.631 0.000 0.897 51 L CB 0.685 42.446 42.059 -0.497 0.000 1.178 51 L HN 0.769 8.498 8.230 -0.836 0.000 0.473 52 S N 6.223 121.681 115.700 -0.404 0.000 2.499 52 S HA 0.231 4.501 4.470 -0.333 0.000 0.279 52 S C -0.919 173.586 174.600 -0.158 0.000 1.219 52 S CA -0.291 57.770 58.200 -0.232 0.000 1.062 52 S CB 1.409 64.604 63.200 -0.008 0.000 0.978 52 S HN -0.070 8.087 8.310 -0.254 0.000 0.489 53 D N 4.173 124.499 120.400 -0.123 0.000 2.668 53 D HA 0.128 4.724 4.640 -0.074 0.000 0.249 53 D C 0.456 176.740 176.300 -0.028 0.000 1.150 53 D CA -1.225 52.729 54.000 -0.077 0.000 1.090 53 D CB 2.244 42.991 40.800 -0.088 0.000 1.244 53 D HN 0.151 8.454 8.370 -0.112 0.000 0.636 54 D N -1.924 118.465 120.400 -0.019 0.000 2.249 54 D HA -0.012 4.627 4.640 -0.001 0.000 0.205 54 D C -0.593 175.710 176.300 0.005 0.000 0.962 54 D CA 1.159 55.156 54.000 -0.005 0.000 0.860 54 D CB 0.912 41.709 40.800 -0.006 0.000 0.955 54 D HN -0.006 8.348 8.370 -0.027 0.000 0.505 55 D N -1.827 118.575 120.400 0.003 0.000 2.256 55 D HA 0.354 5.005 4.640 0.018 0.000 0.246 55 D C -0.444 175.877 176.300 0.035 0.000 1.042 55 D CA -3.053 50.956 54.000 0.016 0.000 0.841 55 D CB 2.520 43.326 40.800 0.010 0.000 1.223 55 D HN -0.766 7.747 8.370 -0.008 -0.148 0.470 56 P HA -0.058 4.463 4.420 0.169 0.000 0.220 56 P C 0.698 178.076 177.300 0.129 0.000 1.148 56 P CA 1.559 64.724 63.100 0.108 0.000 0.803 56 P CB 0.336 32.074 31.700 0.062 0.000 0.782 57 K N -4.449 115.995 120.400 0.073 0.000 2.418 57 K HA -0.044 4.333 4.320 0.095 0.000 0.195 57 K C 0.974 177.599 176.600 0.043 0.000 1.035 57 K CA 1.094 57.422 56.287 0.068 0.000 1.003 57 K CB -0.215 32.312 32.500 0.045 0.000 0.793 57 K HN 0.013 8.642 8.250 0.051 -0.349 0.494 58 K N -3.689 116.718 120.400 0.012 0.000 2.400 58 K HA 0.087 4.395 4.320 -0.021 0.000 0.194 58 K C 0.399 176.928 176.600 -0.118 0.000 1.033 58 K CA -0.690 55.576 56.287 -0.035 0.000 1.021 58 K CB 0.348 32.825 32.500 -0.037 0.000 0.808 58 K HN -0.468 7.620 8.250 0.022 0.175 0.505 59 G N -0.140 108.567 108.800 -0.155 0.000 2.378 59 G HA2 0.000 3.698 3.960 -0.666 0.000 0.255 59 G HA3 0.000 3.450 3.960 -0.827 0.015 0.255 59 G C -1.084 173.471 174.900 -0.574 0.000 1.270 59 G CA -0.006 44.733 45.100 -0.601 0.000 0.876 59 G HN -0.887 7.233 8.290 -0.012 0.163 0.521 60 I N -2.265 117.893 120.570 -0.687 0.000 2.846 60 I HA 0.515 4.616 4.170 -0.115 0.000 0.307 60 I C -1.945 173.917 176.117 -0.425 0.000 1.053 60 I CA -2.493 58.611 61.300 -0.326 0.000 1.050 60 I CB 3.900 41.844 38.000 -0.093 0.000 1.239 60 I HN -0.599 7.135 8.210 -0.794 0.000 0.439 61 W N 1.674 122.946 121.300 -0.047 0.000 2.332 61 W HA 0.292 5.104 4.660 -0.009 -0.158 0.306 61 W C -0.305 176.135 176.519 -0.131 0.000 1.149 61 W CA -0.920 56.411 57.345 -0.022 0.000 1.271 61 W CB 0.346 29.849 29.460 0.071 0.000 1.243 61 W HN 0.041 8.404 8.180 0.304 0.000 0.459 62 L N 4.723 125.881 121.223 -0.107 0.000 2.410 62 L HA -0.079 3.742 4.340 -0.866 0.000 0.273 62 L C 0.081 177.006 176.870 0.092 0.000 1.144 62 L CA 0.013 54.623 54.840 -0.383 0.000 0.863 62 L CB -0.789 40.942 42.059 -0.546 0.000 1.140 62 L HN 0.342 8.510 8.230 -0.103 0.000 0.463 63 E N 4.035 124.409 120.200 0.290 0.000 2.316 63 E HA -0.008 4.471 4.350 0.214 0.000 0.275 63 E C 1.107 177.857 176.600 0.250 0.000 1.029 63 E CA -0.357 56.205 56.400 0.270 0.000 0.871 63 E CB 0.807 30.674 29.700 0.279 0.000 1.022 63 E HN 0.177 8.858 8.360 0.534 0.000 0.418 64 A N 4.811 127.760 122.820 0.214 0.000 1.986 64 A HA -0.315 4.246 4.320 0.291 -0.067 0.220 64 A C 1.178 178.958 177.584 0.326 0.000 1.171 64 A CA 3.084 55.286 52.037 0.276 0.000 0.640 64 A CB -0.160 18.979 19.000 0.232 0.000 0.811 64 A HN 0.479 8.738 8.150 0.181 0.000 0.451 65 G N -4.852 104.068 108.800 0.199 0.000 2.920 65 G HA2 -0.136 3.949 3.960 0.207 0.000 0.208 65 G HA3 -0.136 3.870 3.960 0.076 0.000 0.208 65 G C -0.303 174.640 174.900 0.072 0.000 1.159 65 G CA -0.093 45.093 45.100 0.143 0.000 0.784 65 G HN 0.146 8.504 8.290 0.162 0.029 0.535 66 K N -0.380 120.085 120.400 0.109 0.000 2.211 66 K HA 0.408 4.589 4.320 -0.231 0.000 0.237 66 K C -1.871 174.786 176.600 0.095 0.000 1.002 66 K CA -2.430 53.856 56.287 -0.001 0.000 0.885 66 K CB 2.758 35.337 32.500 0.132 0.000 1.136 66 K HN -0.186 7.985 8.250 0.201 0.199 0.448 67 A N -1.243 121.615 122.820 0.062 0.000 2.269 67 A HA 0.527 4.982 4.320 0.053 -0.104 0.327 67 A C 0.920 178.644 177.584 0.234 0.000 1.112 67 A CA -1.278 50.821 52.037 0.103 0.000 0.865 67 A CB 2.266 21.294 19.000 0.048 0.000 1.227 67 A HN 0.041 8.150 8.150 -0.069 0.000 0.498 68 L N -1.956 119.342 121.223 0.124 0.000 2.027 68 L HA -0.353 4.079 4.340 0.152 0.000 0.206 68 L C 2.186 179.147 176.870 0.151 0.000 1.074 68 L CA 3.095 58.001 54.840 0.111 0.000 0.745 68 L CB -0.107 41.937 42.059 -0.025 0.000 0.898 68 L HN 0.341 8.602 8.230 0.051 0.000 0.433 69 D N -1.128 119.341 120.400 0.116 0.000 2.178 69 D HA -0.305 4.378 4.640 0.072 0.000 0.201 69 D C 2.369 178.733 176.300 0.107 0.000 0.980 69 D CA 2.989 57.046 54.000 0.094 0.000 0.842 69 D CB -0.011 40.834 40.800 0.073 0.000 0.948 69 D HN -0.642 7.785 8.370 0.095 0.000 0.472 70 Y N -1.049 119.245 120.300 -0.009 0.000 2.333 70 Y HA -0.290 4.200 4.550 -0.101 0.000 0.290 70 Y C 0.167 175.950 175.900 -0.194 0.000 1.144 70 Y CA 2.342 60.373 58.100 -0.114 0.000 1.228 70 Y CB 0.115 38.474 38.460 -0.169 0.000 0.985 70 Y HN 0.037 8.345 8.280 0.254 0.125 0.542 71 Y N -4.007 116.294 120.300 0.001 0.000 2.532 71 Y HA -0.025 4.431 4.550 -0.156 0.000 0.283 71 Y C -1.279 174.567 175.900 -0.089 0.000 1.181 71 Y CA 0.115 58.170 58.100 -0.076 0.000 1.256 71 Y CB -0.436 38.011 38.460 -0.021 0.000 1.112 71 Y HN -0.676 7.601 8.280 0.267 0.164 0.521 72 M N -4.269 115.340 119.600 0.016 0.000 2.751 72 M HA -0.471 3.999 4.480 -0.016 0.000 0.199 72 M C -0.619 175.693 176.300 0.019 0.000 0.550 72 M CA 1.247 56.544 55.300 -0.004 0.000 0.640 72 M CB -2.335 30.245 32.600 -0.033 0.000 2.351 72 M HN -0.384 7.710 8.290 -0.013 0.189 0.613 73 L N -2.762 118.488 121.223 0.044 0.000 2.426 73 L HA -0.044 4.303 4.340 0.011 0.000 0.271 73 L C -0.852 176.036 176.870 0.030 0.000 1.169 73 L CA 0.761 55.618 54.840 0.028 0.000 0.836 73 L CB 0.203 42.276 42.059 0.023 0.000 1.112 73 L HN -0.917 7.323 8.230 0.075 0.034 0.465 74 R N -0.746 119.770 120.500 0.027 0.000 2.869 74 R HA 0.207 4.569 4.340 0.036 0.000 0.263 74 R C -1.497 174.829 176.300 0.044 0.000 1.066 74 R CA -1.522 54.597 56.100 0.032 0.000 0.960 74 R CB 3.416 33.727 30.300 0.019 0.000 1.221 74 R HN -0.358 8.066 8.270 0.020 -0.142 0.474 75 N N 1.179 119.905 118.700 0.044 0.000 2.405 75 N HA -0.174 4.780 4.740 0.064 -0.176 0.260 75 N C 0.791 176.322 175.510 0.036 0.000 1.152 75 N CA -0.069 53.010 53.050 0.048 0.000 0.948 75 N CB -0.930 37.583 38.487 0.043 0.000 1.111 75 N HN 0.225 8.628 8.380 0.038 0.000 0.485 76 G N 4.047 112.871 108.800 0.039 0.000 2.296 76 G HA2 -0.367 3.610 3.960 0.029 0.000 0.188 76 G HA3 -0.367 3.606 3.960 0.022 0.000 0.188 76 G C -1.279 173.636 174.900 0.025 0.000 1.000 76 G CA -0.118 45.000 45.100 0.029 0.000 0.672 76 G HN 1.008 9.227 8.290 0.052 0.102 0.483 77 D N 2.726 123.142 120.400 0.026 0.000 2.360 77 D HA 0.063 4.705 4.640 0.004 0.000 0.242 77 D C -1.092 175.221 176.300 0.020 0.000 1.184 77 D CA 1.647 55.654 54.000 0.012 0.000 0.930 77 D CB 1.129 41.929 40.800 0.000 0.000 1.161 77 D HN -0.636 7.694 8.370 0.034 0.060 0.447 78 T N 1.181 115.737 114.554 0.003 0.000 2.797 78 T HA 0.399 4.914 4.350 0.039 -0.141 0.279 78 T C -1.699 172.997 174.700 -0.008 0.000 0.991 78 T CA 0.037 62.146 62.100 0.016 0.000 0.979 78 T CB 1.394 70.274 68.868 0.019 0.000 0.943 78 T HN 0.510 8.742 8.240 -0.014 0.000 0.444 79 M N 6.748 126.361 119.600 0.022 0.000 2.326 79 M HA 0.485 5.057 4.480 -0.056 -0.125 0.292 79 M C -2.693 173.658 176.300 0.086 0.000 1.081 79 M CA -0.718 54.583 55.300 0.001 0.000 0.919 79 M CB 4.778 37.353 32.600 -0.040 0.000 1.634 79 M HN 0.938 9.152 8.290 0.057 0.110 0.451 80 E N 8.162 128.438 120.200 0.126 0.000 2.055 80 E HA 0.312 4.982 4.350 0.156 -0.227 0.274 80 E C -1.803 174.906 176.600 0.182 0.000 0.949 80 E CA -2.008 54.487 56.400 0.159 0.000 0.775 80 E CB 2.356 32.139 29.700 0.140 0.000 1.097 80 E HN 0.685 9.028 8.360 0.124 0.092 0.404 81 Y N 9.879 130.252 120.300 0.121 0.000 2.624 81 Y HA 0.134 4.993 4.550 0.196 -0.191 0.354 81 Y C -1.779 174.275 175.900 0.256 0.000 1.051 81 Y CA 0.992 59.202 58.100 0.183 0.000 1.377 81 Y CB 0.157 38.717 38.460 0.167 0.000 1.168 81 Y HN 0.125 8.602 8.280 0.329 0.000 0.525 82 R N 5.325 125.781 120.500 -0.072 0.000 2.869 82 R HA 0.504 4.913 4.340 0.114 0.000 0.263 82 R C -2.368 173.868 176.300 -0.106 0.000 1.066 82 R CA -2.684 53.413 56.100 -0.004 0.000 0.960 82 R CB 3.154 33.427 30.300 -0.045 0.000 1.221 82 R HN 0.374 8.619 8.270 -0.041 0.000 0.474 83 K N 0.587 120.702 120.400 -0.475 0.000 2.350 83 K HA -0.159 3.398 4.320 -1.272 0.000 0.279 83 K C -0.368 176.034 176.600 -0.330 0.000 1.027 83 K CA 0.125 55.869 56.287 -0.906 0.000 0.969 83 K CB 0.667 32.471 32.500 -1.159 0.000 0.954 83 K HN 0.214 8.249 8.250 -0.359 0.000 0.474 84 K N 6.312 126.430 120.400 -0.472 0.000 2.270 84 K HA -0.032 3.770 4.320 -0.863 0.000 0.276 84 K C -1.041 175.327 176.600 -0.387 0.000 1.023 84 K CA 0.763 56.660 56.287 -0.651 0.000 0.955 84 K CB 0.520 32.545 32.500 -0.792 0.000 0.975 84 K HN 0.550 8.382 8.250 -0.503 0.116 0.471 85 Q N 0.000 119.625 119.800 -0.292 0.000 2.315 85 Q HA 0.000 4.269 4.340 -0.118 0.000 0.214 85 Q CA 0.000 55.697 55.803 -0.177 0.000 1.022 85 Q CB 0.000 28.634 28.738 -0.173 0.000 1.108 85 Q HN 0.000 8.079 8.270 -0.319 0.000 0.481