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 2aqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSNSGRRSAP PLNLTGLPGT EKLNEKEKEL CQVVRLVPGA YLEYKSALLN DATA SEQUENCE ECHKQGGLRL AQARALIKID VNKTRKIYDF LIREGYITKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.119 117.821 115.700 0.003 0.000 2.616 2 S HA 0.148 4.621 4.470 0.004 0.000 0.277 2 S C -0.619 173.983 174.600 0.004 0.000 1.234 2 S CA -0.652 57.551 58.200 0.004 0.000 1.028 2 S CB 0.900 64.102 63.200 0.003 0.000 0.988 2 S HN -0.051 8.261 8.310 0.002 0.000 0.522 3 N N 2.098 120.801 118.700 0.005 0.000 2.412 3 N HA -0.035 4.709 4.740 0.006 0.000 0.258 3 N C -0.801 174.711 175.510 0.003 0.000 1.236 3 N CA 0.632 53.685 53.050 0.005 0.000 0.882 3 N CB 0.754 39.246 38.487 0.007 0.000 1.066 3 N HN 0.081 8.465 8.380 0.006 0.000 0.465 4 S N 2.129 117.831 115.700 0.002 0.000 2.513 4 S HA 0.116 4.586 4.470 -0.001 0.000 0.299 4 S C -0.451 174.148 174.600 -0.003 0.000 1.087 4 S CA -0.608 57.592 58.200 -0.001 0.000 1.012 4 S CB 2.400 65.600 63.200 -0.001 0.000 1.044 4 S HN -0.054 8.258 8.310 0.003 0.000 0.485 5 G N 1.450 110.247 108.800 -0.005 0.000 4.740 5 G HA2 0.240 4.194 3.960 -0.011 0.000 0.290 5 G HA3 0.240 4.323 3.960 -0.010 -0.129 0.290 5 G C -1.374 173.517 174.900 -0.014 0.000 1.333 5 G CA 0.407 45.501 45.100 -0.010 0.000 0.923 5 G HN 0.307 8.595 8.290 -0.005 -0.001 0.559 6 R N 1.178 121.670 120.500 -0.013 0.000 2.739 6 R HA 0.313 4.643 4.340 -0.018 0.000 0.271 6 R C -1.108 175.183 176.300 -0.015 0.000 1.010 6 R CA 0.038 56.129 56.100 -0.015 0.000 0.897 6 R CB 2.478 32.771 30.300 -0.011 0.000 1.236 6 R HN -0.098 8.166 8.270 -0.011 0.000 0.466 7 R N 0.959 121.449 120.500 -0.017 0.000 3.121 7 R HA 0.311 4.643 4.340 -0.014 0.000 0.242 7 R C -0.809 175.483 176.300 -0.014 0.000 1.402 7 R CA -0.259 55.832 56.100 -0.016 0.000 1.042 7 R CB 1.595 31.882 30.300 -0.021 0.000 1.410 7 R HN 0.322 8.581 8.270 -0.018 0.000 0.494 8 S N -0.915 114.777 115.700 -0.013 0.000 2.613 8 S HA 0.153 4.616 4.470 -0.011 0.000 0.235 8 S C -0.927 173.666 174.600 -0.013 0.000 1.073 8 S CA -0.002 58.191 58.200 -0.011 0.000 0.899 8 S CB 0.657 63.851 63.200 -0.009 0.000 0.818 8 S HN 0.118 8.420 8.310 -0.014 0.000 0.484 9 A N 3.148 125.959 122.820 -0.014 0.000 2.475 9 A HA 0.082 4.394 4.320 -0.013 0.000 0.239 9 A C -2.481 175.093 177.584 -0.017 0.000 1.087 9 A CA -0.943 51.085 52.037 -0.015 0.000 0.779 9 A CB -0.469 18.521 19.000 -0.017 0.000 1.036 9 A HN -0.484 7.657 8.150 -0.015 0.000 0.506 10 P HA 0.254 4.665 4.420 -0.015 0.000 0.275 10 P C -2.466 174.822 177.300 -0.020 0.000 1.276 10 P CA -1.130 61.960 63.100 -0.016 0.000 0.782 10 P CB -0.479 31.213 31.700 -0.013 0.000 0.851 11 P HA 0.191 4.768 4.420 -0.034 -0.177 0.323 11 P C -1.319 175.965 177.300 -0.027 0.000 1.319 11 P CA -0.583 62.499 63.100 -0.029 0.000 0.741 11 P CB 0.925 32.608 31.700 -0.030 0.000 1.545 12 L N -3.345 117.860 121.223 -0.030 0.000 3.358 12 L HA 0.051 4.379 4.340 -0.019 0.000 0.169 12 L C 0.752 177.610 176.870 -0.020 0.000 1.158 12 L CA 1.393 56.218 54.840 -0.024 0.000 0.861 12 L CB 0.815 42.856 42.059 -0.029 0.000 1.597 12 L HN -0.047 8.162 8.230 -0.036 0.000 0.580 13 N N -3.592 115.094 118.700 -0.023 0.000 2.241 13 N HA 0.157 4.891 4.740 -0.009 0.000 0.238 13 N C -0.836 174.663 175.510 -0.020 0.000 1.244 13 N CA 0.384 53.425 53.050 -0.014 0.000 0.880 13 N CB 1.259 39.743 38.487 -0.004 0.000 1.179 13 N HN 0.104 8.464 8.380 -0.033 0.000 0.513 14 L N -2.086 119.117 121.223 -0.034 0.000 3.141 14 L HA 0.192 4.513 4.340 -0.031 0.000 0.267 14 L C -0.898 175.952 176.870 -0.034 0.000 1.281 14 L CA -0.694 54.122 54.840 -0.041 0.000 1.037 14 L CB 0.313 42.328 42.059 -0.074 0.000 1.407 14 L HN -0.619 7.588 8.230 -0.038 0.000 0.566 15 T N -0.351 114.188 114.554 -0.024 0.000 2.809 15 T HA 0.123 4.459 4.350 -0.022 0.000 0.284 15 T C 0.609 175.302 174.700 -0.013 0.000 0.992 15 T CA -0.289 61.799 62.100 -0.020 0.000 0.957 15 T CB 0.497 69.353 68.868 -0.020 0.000 0.942 15 T HN -0.740 7.419 8.240 -0.020 0.069 0.439 16 G N 7.621 116.415 108.800 -0.011 0.000 2.132 16 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.228 16 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.228 16 G C -1.132 173.765 174.900 -0.005 0.000 1.000 16 G CA 0.316 45.411 45.100 -0.007 0.000 0.693 16 G HN 0.399 8.681 8.290 -0.013 0.000 0.515 17 L N -1.687 119.532 121.223 -0.006 0.000 2.301 17 L HA 0.464 4.804 4.340 -0.000 0.000 0.249 17 L C -2.368 174.500 176.870 -0.002 0.000 1.069 17 L CA -3.219 51.620 54.840 -0.002 0.000 0.865 17 L CB 1.408 43.466 42.059 -0.001 0.000 1.467 17 L HN -0.650 7.547 8.230 -0.009 0.028 0.419 18 P HA 0.181 4.602 4.420 0.002 0.000 0.290 18 P C -0.629 176.675 177.300 0.007 0.000 1.283 18 P CA -0.531 62.571 63.100 0.004 0.000 0.869 18 P CB 1.404 33.108 31.700 0.006 0.000 1.100 19 G N 0.507 109.312 108.800 0.007 0.000 2.420 19 G HA2 -0.413 3.558 3.960 0.019 0.000 0.221 19 G HA3 -0.413 3.560 3.960 0.023 0.000 0.221 19 G C 1.011 175.912 174.900 0.000 0.000 1.117 19 G CA 0.965 46.074 45.100 0.014 0.000 0.657 19 G HN 0.166 8.459 8.290 0.006 0.000 0.512 20 T N 2.053 116.598 114.554 -0.014 0.000 2.760 20 T HA -0.385 3.927 4.350 -0.064 0.000 0.269 20 T C 0.812 175.491 174.700 -0.034 0.000 1.047 20 T CA 4.023 66.099 62.100 -0.040 0.000 1.139 20 T CB -0.454 68.391 68.868 -0.038 0.000 0.855 20 T HN 0.079 8.225 8.240 -0.010 0.088 0.471 21 E N -0.414 119.776 120.200 -0.017 0.000 2.072 21 E HA -0.269 4.072 4.350 -0.015 0.000 0.190 21 E C 0.718 177.317 176.600 -0.001 0.000 0.982 21 E CA 2.580 58.974 56.400 -0.010 0.000 0.803 21 E CB 0.032 29.730 29.700 -0.003 0.000 0.755 21 E HN 0.289 8.618 8.360 -0.011 0.025 0.453 22 K N -3.837 116.567 120.400 0.007 0.000 2.218 22 K HA -0.271 4.063 4.320 0.024 0.000 0.205 22 K C 0.720 177.335 176.600 0.025 0.000 1.046 22 K CA 1.737 58.037 56.287 0.021 0.000 0.933 22 K CB -0.128 32.389 32.500 0.028 0.000 0.728 22 K HN -0.720 7.454 8.250 0.006 0.080 0.454 23 L N -2.236 118.988 121.223 0.002 0.000 2.367 23 L HA -0.121 4.396 4.340 0.022 -0.164 0.275 23 L C -0.388 176.471 176.870 -0.018 0.000 1.129 23 L CA -0.422 54.408 54.840 -0.017 0.000 0.839 23 L CB 0.116 42.115 42.059 -0.100 0.000 1.133 23 L HN -0.827 7.252 8.230 -0.011 0.145 0.453 24 N N 2.688 121.396 118.700 0.013 0.000 2.399 24 N HA -0.176 4.579 4.740 0.024 0.000 0.250 24 N C 0.899 176.394 175.510 -0.024 0.000 1.272 24 N CA 0.608 53.672 53.050 0.024 0.000 0.928 24 N CB 1.081 39.623 38.487 0.092 0.000 1.158 24 N HN -0.131 8.276 8.380 0.045 0.000 0.463 25 E N 1.220 121.413 120.200 -0.012 0.000 2.233 25 E HA -0.447 3.873 4.350 -0.050 0.000 0.199 25 E C 1.668 178.230 176.600 -0.064 0.000 1.004 25 E CA 4.090 60.469 56.400 -0.036 0.000 0.819 25 E CB -0.119 29.575 29.700 -0.011 0.000 0.738 25 E HN 0.577 8.942 8.360 0.008 0.000 0.478 26 K N -2.240 118.134 120.400 -0.044 0.000 2.031 26 K HA -0.207 4.068 4.320 -0.075 0.000 0.205 26 K C 2.510 178.897 176.600 -0.355 0.000 1.049 26 K CA 3.174 59.401 56.287 -0.102 0.000 0.939 26 K CB -0.525 32.031 32.500 0.094 0.000 0.717 26 K HN 0.118 8.337 8.250 0.009 0.036 0.438 27 E N -0.897 119.083 120.200 -0.367 0.000 2.107 27 E HA -0.270 3.604 4.350 -0.794 0.000 0.191 27 E C 2.261 178.606 176.600 -0.425 0.000 0.982 27 E CA 3.042 59.135 56.400 -0.512 0.000 0.809 27 E CB -0.222 29.326 29.700 -0.254 0.000 0.756 27 E HN -0.633 7.550 8.360 -0.174 0.072 0.459 28 K N -0.386 119.856 120.400 -0.263 0.000 2.001 28 K HA -0.414 3.771 4.320 -0.225 0.000 0.214 28 K C 2.358 178.826 176.600 -0.219 0.000 1.050 28 K CA 4.151 60.310 56.287 -0.213 0.000 0.934 28 K CB -0.110 32.314 32.500 -0.127 0.000 0.718 28 K HN 0.701 8.711 8.250 -0.195 0.124 0.443 29 E N -0.975 119.116 120.200 -0.183 0.000 2.153 29 E HA -0.294 3.983 4.350 -0.122 0.000 0.194 29 E C 2.388 178.875 176.600 -0.190 0.000 0.988 29 E CA 2.521 58.831 56.400 -0.150 0.000 0.811 29 E CB -0.148 29.486 29.700 -0.110 0.000 0.746 29 E HN -0.676 7.584 8.360 -0.165 0.000 0.466 30 L N -0.420 120.633 121.223 -0.282 0.000 2.043 30 L HA -0.367 3.856 4.340 -0.194 0.000 0.212 30 L C 1.562 178.267 176.870 -0.275 0.000 1.075 30 L CA 3.153 57.816 54.840 -0.295 0.000 0.752 30 L CB 0.039 41.804 42.059 -0.489 0.000 0.891 30 L HN -0.436 7.486 8.230 -0.328 0.111 0.432 31 C N -1.927 117.136 119.300 -0.395 0.000 2.505 31 C HA -0.340 3.967 4.460 -0.256 0.000 0.279 31 C C 2.283 177.177 174.990 -0.159 0.000 1.316 31 C CA 3.667 62.497 59.018 -0.314 0.000 1.720 31 C CB 0.352 27.839 27.740 -0.421 0.000 2.050 31 C HN -0.130 7.728 8.230 -0.450 0.101 0.493 32 Q N -1.135 118.575 119.800 -0.150 0.000 2.297 32 Q HA -0.307 3.987 4.340 -0.077 0.000 0.208 32 Q C 1.593 177.553 176.000 -0.068 0.000 0.981 32 Q CA 2.849 58.596 55.803 -0.092 0.000 0.876 32 Q CB -0.022 28.663 28.738 -0.088 0.000 0.921 32 Q HN -0.353 7.806 8.270 -0.185 0.000 0.446 33 V N -2.037 117.833 119.914 -0.074 0.000 2.283 33 V HA -0.125 3.974 4.120 -0.036 0.000 0.239 33 V C 1.195 177.271 176.094 -0.030 0.000 1.035 33 V CA 1.951 64.224 62.300 -0.045 0.000 1.018 33 V CB 0.619 32.416 31.823 -0.044 0.000 0.658 33 V HN -0.256 7.830 8.190 -0.102 0.043 0.459 34 V N 1.288 121.186 119.914 -0.026 0.000 2.229 34 V HA -0.066 4.053 4.120 -0.001 0.000 0.245 34 V C -0.955 175.136 176.094 -0.005 0.000 1.243 34 V CA -1.842 60.457 62.300 -0.002 0.000 1.176 34 V CB -1.256 30.584 31.823 0.029 0.000 1.323 34 V HN -0.696 7.470 8.190 -0.041 0.000 0.499 35 R N 5.948 126.441 120.500 -0.011 0.000 4.465 35 R HA -0.330 3.998 4.340 -0.021 0.000 0.211 35 R C -0.894 175.412 176.300 0.009 0.000 0.394 35 R CA 1.693 57.788 56.100 -0.009 0.000 0.944 35 R CB -2.428 27.869 30.300 -0.005 0.000 0.933 35 R HN -0.280 7.949 8.270 -0.013 0.033 0.283 36 L N 3.143 124.372 121.223 0.011 0.000 2.223 36 L HA 0.335 4.716 4.340 0.068 0.000 0.243 36 L C -2.207 174.690 176.870 0.046 0.000 1.105 36 L CA -1.318 53.558 54.840 0.059 0.000 0.943 36 L CB 5.125 47.261 42.059 0.128 0.000 1.542 36 L HN -0.617 7.602 8.230 -0.020 0.000 0.437 37 V N -9.278 110.693 119.914 0.095 0.000 3.046 37 V HA 0.712 4.846 4.120 0.023 0.000 0.316 37 V C -1.694 174.462 176.094 0.102 0.000 1.104 37 V CA -4.594 57.745 62.300 0.066 0.000 1.006 37 V CB 0.869 32.733 31.823 0.067 0.000 1.058 37 V HN -0.296 7.987 8.190 0.155 0.000 0.440 38 P HA -0.166 4.298 4.420 0.074 0.000 0.208 38 P C 1.349 178.723 177.300 0.123 0.000 1.200 38 P CA 3.029 66.175 63.100 0.076 0.000 0.924 38 P CB 0.130 31.847 31.700 0.028 0.000 0.774 39 G N -2.064 106.779 108.800 0.072 0.000 2.507 39 G HA2 -0.469 3.518 3.960 0.045 0.000 0.221 39 G HA3 -0.469 3.508 3.960 0.028 0.000 0.221 39 G C 0.660 175.589 174.900 0.048 0.000 1.119 39 G CA 2.480 47.609 45.100 0.049 0.000 0.751 39 G HN 0.188 8.509 8.290 0.051 0.000 0.574 40 A N 0.986 123.858 122.820 0.087 0.000 1.843 40 A HA -0.144 4.144 4.320 -0.053 0.000 0.213 40 A C 1.243 178.955 177.584 0.213 0.000 1.202 40 A CA 1.844 53.936 52.037 0.091 0.000 0.607 40 A CB -0.467 18.642 19.000 0.181 0.000 0.847 40 A HN -0.778 7.412 8.150 0.104 0.022 0.445 41 Y N 0.466 120.866 120.300 0.167 0.000 2.193 41 Y HA -0.440 4.282 4.550 0.286 0.000 0.285 41 Y C 1.979 177.949 175.900 0.117 0.000 1.166 41 Y CA 3.584 61.790 58.100 0.177 0.000 1.181 41 Y CB 0.037 38.545 38.460 0.080 0.000 0.976 41 Y HN 0.037 8.428 8.280 0.365 0.108 0.520 42 L N -3.566 117.786 121.223 0.215 0.000 2.217 42 L HA -0.409 3.981 4.340 0.083 0.000 0.211 42 L C 2.239 179.093 176.870 -0.027 0.000 1.107 42 L CA 3.104 57.996 54.840 0.087 0.000 0.783 42 L CB -0.335 41.788 42.059 0.106 0.000 0.919 42 L HN 0.880 9.144 8.230 0.269 0.128 0.442 43 E N 0.218 120.381 120.200 -0.063 0.000 2.016 43 E HA -0.307 3.971 4.350 -0.120 0.000 0.190 43 E C 2.203 178.691 176.600 -0.187 0.000 0.985 43 E CA 3.345 59.644 56.400 -0.169 0.000 0.802 43 E CB -0.197 29.327 29.700 -0.294 0.000 0.762 43 E HN -0.198 7.981 8.360 -0.022 0.168 0.448 44 Y N -1.284 118.970 120.300 -0.078 0.000 2.081 44 Y HA -0.460 4.059 4.550 -0.052 0.000 0.280 44 Y C 2.372 178.196 175.900 -0.127 0.000 1.163 44 Y CA 3.320 61.365 58.100 -0.092 0.000 1.135 44 Y CB -0.384 38.009 38.460 -0.111 0.000 0.970 44 Y HN 0.199 8.328 8.280 -0.251 0.000 0.498 45 K N -1.916 118.432 120.400 -0.086 0.000 2.103 45 K HA -0.532 3.719 4.320 -0.115 0.000 0.207 45 K C 1.832 178.387 176.600 -0.075 0.000 1.048 45 K CA 3.689 59.878 56.287 -0.163 0.000 0.930 45 K CB -0.601 31.670 32.500 -0.382 0.000 0.716 45 K HN 0.057 8.207 8.250 -0.167 0.000 0.444 46 S N -0.417 115.244 115.700 -0.064 0.000 2.382 46 S HA -0.259 4.188 4.470 -0.039 0.000 0.228 46 S C 2.029 176.623 174.600 -0.010 0.000 1.027 46 S CA 3.086 61.263 58.200 -0.038 0.000 0.991 46 S CB -0.180 62.995 63.200 -0.043 0.000 0.823 46 S HN -0.276 7.776 8.310 -0.078 0.211 0.469 47 A N 1.171 123.991 122.820 0.000 0.000 2.015 47 A HA -0.264 4.065 4.320 0.016 0.000 0.219 47 A C 1.741 179.368 177.584 0.072 0.000 1.163 47 A CA 2.746 54.801 52.037 0.030 0.000 0.646 47 A CB -0.656 18.367 19.000 0.037 0.000 0.806 47 A HN 0.050 8.078 8.150 -0.012 0.115 0.448 48 L N -1.449 119.831 121.223 0.094 0.000 2.049 48 L HA -0.258 4.224 4.340 0.237 0.000 0.203 48 L C 2.141 179.063 176.870 0.088 0.000 1.074 48 L CA 2.653 57.592 54.840 0.165 0.000 0.749 48 L CB -0.251 41.931 42.059 0.206 0.000 0.907 48 L HN -0.530 7.604 8.230 0.067 0.136 0.439 49 L N -1.576 119.660 121.223 0.021 0.000 2.129 49 L HA -0.419 3.926 4.340 0.009 0.000 0.212 49 L C 2.568 179.493 176.870 0.091 0.000 1.087 49 L CA 3.252 58.106 54.840 0.023 0.000 0.757 49 L CB -1.289 40.755 42.059 -0.025 0.000 0.896 49 L HN 0.129 8.354 8.230 -0.007 0.000 0.434 50 N N -1.828 116.916 118.700 0.073 0.000 2.368 50 N HA -0.136 4.656 4.740 0.087 0.000 0.176 50 N C 1.955 177.510 175.510 0.074 0.000 1.021 50 N CA 2.744 55.837 53.050 0.071 0.000 0.888 50 N CB 0.312 38.820 38.487 0.035 0.000 0.995 50 N HN -0.402 7.987 8.380 0.051 0.023 0.437 51 E N 0.386 120.636 120.200 0.083 0.000 2.250 51 E HA -0.087 4.299 4.350 0.059 0.000 0.192 51 E C 1.686 178.351 176.600 0.108 0.000 0.986 51 E CA 1.898 58.347 56.400 0.083 0.000 0.849 51 E CB -0.460 29.292 29.700 0.087 0.000 0.797 51 E HN -0.554 7.757 8.360 0.088 0.101 0.482 52 C N -1.830 117.548 119.300 0.131 0.000 2.492 52 C HA -0.175 4.364 4.460 0.133 0.000 0.279 52 C C 1.257 176.338 174.990 0.153 0.000 1.335 52 C CA 4.686 63.782 59.018 0.129 0.000 1.734 52 C CB -0.315 27.478 27.740 0.088 0.000 2.027 52 C HN 0.544 8.724 8.230 0.127 0.126 0.496 53 H N -0.091 118.998 119.070 0.030 0.000 2.436 53 H HA -0.206 4.362 4.556 0.020 0.000 0.294 53 H C 1.218 176.559 175.328 0.021 0.000 1.048 53 H CA 1.737 57.799 56.048 0.023 0.000 1.353 53 H CB 0.448 30.225 29.762 0.024 0.000 1.414 53 H HN -0.593 7.823 8.280 0.227 0.000 0.536 54 K N -1.407 119.044 120.400 0.084 0.000 2.001 54 K HA -0.297 3.969 4.320 -0.091 0.000 0.214 54 K C 1.787 178.401 176.600 0.024 0.000 1.050 54 K CA 2.496 58.778 56.287 -0.008 0.000 0.934 54 K CB -0.081 32.424 32.500 0.009 0.000 0.718 54 K HN -0.609 7.709 8.250 0.114 0.000 0.443 55 Q N -4.550 115.283 119.800 0.054 0.000 2.089 55 Q HA -0.053 4.307 4.340 0.033 0.000 0.195 55 Q C 1.936 177.976 176.000 0.067 0.000 0.963 55 Q CA 0.390 56.222 55.803 0.049 0.000 0.834 55 Q CB 1.062 29.829 28.738 0.048 0.000 0.906 55 Q HN -0.338 7.972 8.270 0.066 0.000 0.452 56 G N -1.698 107.158 108.800 0.092 0.000 2.981 56 G HA2 -0.157 3.889 3.960 0.122 0.000 0.199 56 G HA3 -0.157 3.847 3.960 0.074 0.000 0.199 56 G C -1.419 173.517 174.900 0.060 0.000 1.586 56 G CA -0.311 44.842 45.100 0.089 0.000 1.162 56 G HN -0.055 8.296 8.290 0.101 0.000 0.538 57 G N 0.971 109.802 108.800 0.052 0.000 2.322 57 G HA2 0.574 4.558 3.960 0.040 0.000 0.309 57 G HA3 0.574 4.557 3.960 0.039 0.000 0.309 57 G C -1.944 172.995 174.900 0.065 0.000 1.121 57 G CA -0.904 44.224 45.100 0.047 0.000 0.886 57 G HN -0.198 8.122 8.290 0.050 0.000 0.447 58 L N 3.925 125.199 121.223 0.085 0.000 2.333 58 L HA 0.417 4.820 4.340 0.104 0.000 0.263 58 L C -1.978 174.983 176.870 0.153 0.000 1.014 58 L CA -1.834 53.085 54.840 0.132 0.000 0.820 58 L CB 4.222 46.403 42.059 0.203 0.000 1.352 58 L HN 0.311 8.585 8.230 0.074 0.000 0.421 59 R N -2.444 118.138 120.500 0.136 0.000 2.720 59 R HA 0.165 4.650 4.340 0.121 -0.072 0.272 59 R C 0.371 176.745 176.300 0.122 0.000 0.991 59 R CA -1.774 54.393 56.100 0.112 0.000 1.010 59 R CB 1.944 32.268 30.300 0.040 0.000 1.141 59 R HN 0.027 8.358 8.270 0.102 0.000 0.494 60 L N 2.751 124.053 121.223 0.133 0.000 2.109 60 L HA -0.225 4.182 4.340 0.111 0.000 0.207 60 L C 0.866 177.650 176.870 -0.144 0.000 1.086 60 L CA 2.678 57.558 54.840 0.067 0.000 0.760 60 L CB -0.051 42.102 42.059 0.157 0.000 0.910 60 L HN 0.777 9.081 8.230 0.123 0.000 0.437 61 A N -2.083 120.694 122.820 -0.072 0.000 1.877 61 A HA -0.335 3.935 4.320 -0.083 0.000 0.216 61 A C 1.835 179.340 177.584 -0.132 0.000 1.186 61 A CA 3.473 55.459 52.037 -0.086 0.000 0.620 61 A CB -1.121 17.855 19.000 -0.040 0.000 0.822 61 A HN 0.078 8.216 8.150 -0.020 0.000 0.443 62 Q N -2.490 117.236 119.800 -0.122 0.000 2.197 62 Q HA -0.336 3.953 4.340 -0.085 0.000 0.207 62 Q C 2.226 178.096 176.000 -0.217 0.000 0.984 62 Q CA 3.062 58.792 55.803 -0.122 0.000 0.869 62 Q CB -0.441 28.255 28.738 -0.071 0.000 0.906 62 Q HN 0.326 8.545 8.270 -0.084 0.000 0.426 63 A N -2.557 120.000 122.820 -0.438 0.000 1.929 63 A HA -0.189 3.860 4.320 -0.452 0.000 0.216 63 A C 2.051 179.419 177.584 -0.360 0.000 1.176 63 A CA 2.458 54.112 52.037 -0.640 0.000 0.628 63 A CB -0.559 17.328 19.000 -1.854 0.000 0.816 63 A HN -0.460 7.280 8.150 -0.480 0.122 0.444 64 R N -0.925 119.407 120.500 -0.279 0.000 2.091 64 R HA -0.304 3.947 4.340 -0.149 0.000 0.238 64 R C 2.333 178.565 176.300 -0.113 0.000 1.136 64 R CA 2.724 58.729 56.100 -0.158 0.000 0.959 64 R CB -0.387 29.845 30.300 -0.113 0.000 0.856 64 R HN -0.381 7.604 8.270 -0.300 0.105 0.437 65 A N -4.838 117.921 122.820 -0.102 0.000 2.251 65 A HA 0.002 4.290 4.320 -0.053 0.000 0.209 65 A C 0.058 177.609 177.584 -0.055 0.000 1.187 65 A CA 0.487 52.485 52.037 -0.065 0.000 0.823 65 A CB -0.217 18.751 19.000 -0.053 0.000 0.846 65 A HN -0.598 7.481 8.150 -0.118 0.000 0.486 66 L N -0.971 120.206 121.223 -0.077 0.000 2.208 66 L HA 0.067 4.392 4.340 -0.025 0.000 0.196 66 L C 0.327 177.195 176.870 -0.003 0.000 1.130 66 L CA 1.536 56.351 54.840 -0.042 0.000 0.791 66 L CB 1.239 43.257 42.059 -0.068 0.000 0.969 66 L HN -0.604 7.342 8.230 -0.120 0.211 0.468 67 I N -7.186 113.384 120.570 -0.000 0.000 3.640 67 I HA 0.164 4.431 4.170 0.161 0.000 0.288 67 I C -0.193 175.924 176.117 -0.000 0.000 1.248 67 I CA -0.894 60.462 61.300 0.093 0.000 0.911 67 I CB 0.596 38.691 38.000 0.159 0.000 1.533 67 I HN -0.583 7.596 8.210 -0.051 0.000 0.686 68 K N -1.178 119.176 120.400 -0.075 0.000 2.004 68 K HA -0.322 3.692 4.320 -0.511 0.000 0.116 68 K C -0.470 176.080 176.600 -0.082 0.000 1.340 68 K CA 2.493 58.597 56.287 -0.305 0.000 0.509 68 K CB -0.803 31.448 32.500 -0.414 0.000 0.538 68 K HN 0.146 8.470 8.250 0.123 0.000 0.955 69 I N -5.799 114.714 120.570 -0.094 0.000 5.139 69 I HA 0.167 4.324 4.170 -0.022 0.000 0.334 69 I C -0.403 175.686 176.117 -0.045 0.000 1.217 69 I CA 0.265 61.539 61.300 -0.043 0.000 1.448 69 I CB 0.470 38.454 38.000 -0.027 0.000 1.538 69 I HN 0.414 8.544 8.210 -0.133 0.000 0.527 70 D N 1.193 121.558 120.400 -0.058 0.000 2.818 70 D HA 0.154 4.773 4.640 -0.036 0.000 0.250 70 D C -0.022 176.247 176.300 -0.051 0.000 1.496 70 D CA 1.312 55.285 54.000 -0.045 0.000 1.192 70 D CB 2.264 43.041 40.800 -0.039 0.000 0.963 70 D HN -0.337 7.987 8.370 -0.077 0.000 0.259 71 V N -5.419 114.464 119.914 -0.051 0.000 3.800 71 V HA -0.096 3.987 4.120 -0.062 0.000 0.186 71 V C -0.932 175.142 176.094 -0.032 0.000 1.543 71 V CA 1.153 63.424 62.300 -0.047 0.000 0.965 71 V CB 0.706 32.507 31.823 -0.035 0.000 1.019 71 V HN -0.495 7.665 8.190 -0.050 0.000 0.544 72 N N 1.222 119.908 118.700 -0.024 0.000 2.272 72 N HA -0.211 4.530 4.740 0.001 0.000 0.185 72 N C 1.415 176.918 175.510 -0.011 0.000 1.014 72 N CA 3.025 56.069 53.050 -0.010 0.000 0.870 72 N CB -0.416 38.065 38.487 -0.010 0.000 0.975 72 N HN 0.391 8.756 8.380 -0.026 0.000 0.433 73 K N -2.074 118.304 120.400 -0.038 0.000 1.980 73 K HA -0.135 4.167 4.320 -0.031 0.000 0.208 73 K C 1.928 178.498 176.600 -0.051 0.000 1.043 73 K CA 3.671 59.923 56.287 -0.057 0.000 0.938 73 K CB -0.441 31.988 32.500 -0.119 0.000 0.724 73 K HN 0.024 8.218 8.250 -0.048 0.027 0.438 74 T N 1.540 116.046 114.554 -0.079 0.000 2.803 74 T HA -0.347 3.975 4.350 -0.046 0.000 0.269 74 T C 1.841 176.567 174.700 0.045 0.000 1.052 74 T CA 4.346 66.418 62.100 -0.046 0.000 1.136 74 T CB -0.318 68.488 68.868 -0.104 0.000 0.864 74 T HN -0.139 8.041 8.240 -0.100 0.000 0.467 75 R N 1.125 121.643 120.500 0.030 0.000 2.083 75 R HA -0.457 3.940 4.340 0.095 0.000 0.237 75 R C 2.020 178.393 176.300 0.121 0.000 1.137 75 R CA 4.075 60.221 56.100 0.076 0.000 0.951 75 R CB -0.174 30.151 30.300 0.041 0.000 0.851 75 R HN 0.679 8.810 8.270 -0.005 0.137 0.434 76 K N -1.205 119.254 120.400 0.099 0.000 2.001 76 K HA -0.288 4.105 4.320 0.122 0.000 0.208 76 K C 2.642 179.358 176.600 0.193 0.000 1.048 76 K CA 3.275 59.638 56.287 0.126 0.000 0.932 76 K CB -0.138 32.419 32.500 0.094 0.000 0.715 76 K HN -0.731 7.558 8.250 0.065 0.000 0.437 77 I N 0.186 120.867 120.570 0.185 0.000 2.099 77 I HA -0.473 3.869 4.170 0.287 0.000 0.239 77 I C 1.964 178.218 176.117 0.230 0.000 1.066 77 I CA 4.469 65.883 61.300 0.191 0.000 1.324 77 I CB 0.021 38.032 38.000 0.017 0.000 1.037 77 I HN -0.652 7.637 8.210 0.132 0.000 0.401 78 Y N -0.749 119.589 120.300 0.063 0.000 2.224 78 Y HA -0.551 4.028 4.550 0.047 0.000 0.289 78 Y C 1.634 177.591 175.900 0.094 0.000 1.146 78 Y CA 3.847 61.982 58.100 0.059 0.000 1.182 78 Y CB -0.129 38.347 38.460 0.028 0.000 0.983 78 Y HN 0.142 8.507 8.280 0.310 0.101 0.524 79 D N -1.093 119.449 120.400 0.235 0.000 2.158 79 D HA -0.430 4.296 4.640 0.142 0.000 0.197 79 D C 2.121 178.525 176.300 0.172 0.000 0.995 79 D CA 3.494 57.597 54.000 0.170 0.000 0.846 79 D CB -0.203 40.697 40.800 0.167 0.000 0.941 79 D HN 0.161 8.570 8.370 0.261 0.118 0.456 80 F N 0.890 120.872 119.950 0.053 0.000 2.022 80 F HA -0.291 4.277 4.527 0.069 0.000 0.293 80 F C 1.405 177.230 175.800 0.042 0.000 1.142 80 F CA 2.775 60.813 58.000 0.064 0.000 1.177 80 F CB 0.029 39.094 39.000 0.108 0.000 0.982 80 F HN -0.813 7.592 8.300 0.361 0.111 0.473 81 L N -2.044 119.081 121.223 -0.163 0.000 2.021 81 L HA -0.486 3.700 4.340 -0.256 0.000 0.215 81 L C 2.849 179.567 176.870 -0.253 0.000 1.074 81 L CA 3.678 58.356 54.840 -0.270 0.000 0.760 81 L CB -0.477 41.404 42.059 -0.296 0.000 0.889 81 L HN -0.679 7.612 8.230 0.101 0.000 0.433 82 I N -1.567 118.828 120.570 -0.291 0.000 2.032 82 I HA -0.464 3.565 4.170 -0.235 0.000 0.231 82 I C 1.993 178.034 176.117 -0.127 0.000 1.035 82 I CA 2.751 63.927 61.300 -0.207 0.000 1.312 82 I CB -1.278 36.653 38.000 -0.115 0.000 1.041 82 I HN 0.376 8.285 8.210 -0.320 0.109 0.390 83 R N -2.403 118.050 120.500 -0.078 0.000 2.211 83 R HA -0.273 4.039 4.340 -0.046 0.000 0.240 83 R C 0.783 177.011 176.300 -0.120 0.000 1.144 83 R CA 1.979 58.043 56.100 -0.061 0.000 0.992 83 R CB -0.107 30.190 30.300 -0.004 0.000 0.869 83 R HN -0.569 7.675 8.270 -0.044 0.000 0.462 84 E N -1.879 118.198 120.200 -0.206 0.000 2.622 84 E HA 0.087 4.290 4.350 -0.244 0.000 0.255 84 E C 0.995 177.429 176.600 -0.276 0.000 1.313 84 E CA -0.914 55.315 56.400 -0.285 0.000 1.011 84 E CB 0.732 30.153 29.700 -0.465 0.000 1.173 84 E HN -0.308 7.762 8.360 -0.224 0.155 0.601 85 G N -0.347 108.200 108.800 -0.421 0.000 3.741 85 G HA2 0.003 3.799 3.960 -0.273 0.000 0.263 85 G HA3 0.003 3.710 3.960 -0.422 0.000 0.263 85 G C -1.630 172.939 174.900 -0.552 0.000 1.175 85 G CA 0.625 45.474 45.100 -0.417 0.000 1.642 85 G HN 0.591 8.560 8.290 -0.534 0.000 0.644 86 Y N -0.391 119.775 120.300 -0.223 0.000 3.127 86 Y HA 0.207 4.645 4.550 -0.188 0.000 0.196 86 Y C -0.365 175.410 175.900 -0.207 0.000 0.920 86 Y CA -0.206 57.766 58.100 -0.214 0.000 1.664 86 Y CB 2.271 40.580 38.460 -0.251 0.000 1.399 86 Y HN -0.647 7.447 8.280 -0.167 0.086 0.435 87 I N -6.761 113.790 120.570 -0.032 0.000 4.585 87 I HA 0.260 4.393 4.170 -0.063 0.000 0.213 87 I C -1.289 174.763 176.117 -0.109 0.000 1.470 87 I CA -1.458 59.781 61.300 -0.102 0.000 1.277 87 I CB 2.083 39.954 38.000 -0.215 0.000 1.582 87 I HN -0.751 7.435 8.210 -0.039 0.000 0.602 88 T N -5.499 108.999 114.554 -0.093 0.000 2.843 88 T HA 0.298 4.613 4.350 -0.058 0.000 0.302 88 T C -0.821 173.892 174.700 0.021 0.000 1.232 88 T CA -1.539 60.537 62.100 -0.039 0.000 1.009 88 T CB 3.050 71.916 68.868 -0.003 0.000 1.254 88 T HN -0.070 8.114 8.240 -0.093 0.000 0.504 89 K N 0.055 120.481 120.400 0.043 0.000 2.506 89 K HA 0.171 4.636 4.320 0.199 -0.026 0.204 89 K C -0.590 176.057 176.600 0.078 0.000 1.045 89 K CA -0.677 55.673 56.287 0.105 0.000 1.074 89 K CB 0.401 32.949 32.500 0.080 0.000 0.842 89 K HN 0.324 8.583 8.250 0.016 0.000 0.514 90 A N 0.000 122.854 122.820 0.057 0.000 2.254 90 A HA 0.000 4.341 4.320 0.035 0.000 0.244 90 A CA 0.000 52.062 52.037 0.041 0.000 0.836 90 A CB 0.000 19.017 19.000 0.028 0.000 0.831 90 A HN 0.000 8.122 8.150 0.051 0.059 0.486