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 3cce_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 1.670 121.460 119.800 -0.016 0.000 2.259 2 Q HA 0.711 5.051 4.340 0.000 0.000 0.249 2 Q C -1.386 174.584 176.000 -0.050 0.000 0.914 2 Q CA -0.270 55.510 55.803 -0.039 0.000 0.904 2 Q CB 2.136 30.869 28.738 -0.009 0.000 1.213 2 Q HN 0.811 9.081 8.270 -0.000 0.000 0.428 3 M N 3.617 123.151 119.600 -0.111 0.000 2.326 3 M HA 0.373 4.853 4.480 0.000 0.000 0.292 3 M C -2.640 173.689 176.300 0.048 0.000 1.081 3 M CA -1.944 53.305 55.300 -0.085 0.000 0.919 3 M CB 2.500 34.920 32.600 -0.299 0.000 1.634 3 M HN 0.179 8.469 8.290 -0.000 0.000 0.451 4 P HA 0.137 4.557 4.420 -0.000 0.000 0.271 4 P C -0.471 177.090 177.300 0.433 0.000 1.220 4 P CA -0.006 63.251 63.100 0.262 0.000 0.768 4 P CB 1.102 32.948 31.700 0.243 0.000 0.848 5 R N 4.655 125.376 120.500 0.369 0.000 2.091 5 R HA -0.084 4.256 4.340 0.000 0.000 0.238 5 R C 0.542 176.966 176.300 0.208 0.000 1.136 5 R CA 1.691 57.976 56.100 0.310 0.000 0.959 5 R CB 0.018 30.415 30.300 0.161 0.000 0.856 5 R HN 0.496 8.766 8.270 -0.000 0.000 0.437 6 R N -1.128 119.497 120.500 0.209 0.000 2.744 6 R HA 0.449 4.789 4.340 0.000 0.000 0.279 6 R C -1.341 175.113 176.300 0.257 0.000 0.977 6 R CA -0.647 55.520 56.100 0.111 0.000 0.906 6 R CB 2.040 32.376 30.300 0.060 0.000 1.197 6 R HN 0.133 8.403 8.270 -0.000 0.000 0.463 7 F N -1.898 118.145 119.950 0.155 0.000 2.725 7 F HA 0.358 4.885 4.527 0.000 0.000 0.309 7 F C -1.428 174.478 175.800 0.178 0.000 1.132 7 F CA -1.284 56.805 58.000 0.148 0.000 0.957 7 F CB 1.040 40.123 39.000 0.139 0.000 1.286 7 F HN 0.230 8.530 8.300 -0.000 0.000 0.440 8 N N 1.589 120.533 118.700 0.406 0.000 2.513 8 N HA 0.470 5.210 4.740 0.000 0.000 0.268 8 N C -0.557 175.201 175.510 0.414 0.000 1.180 8 N CA 0.666 53.915 53.050 0.331 0.000 0.948 8 N CB 1.583 40.245 38.487 0.291 0.000 1.083 8 N HN 0.860 9.240 8.380 -0.000 0.000 0.455 9 T N 0.908 115.577 114.554 0.192 0.000 2.722 9 T HA 0.082 4.432 4.350 0.000 0.000 0.314 9 T C -1.606 172.749 174.700 -0.575 0.000 1.675 9 T CA -0.647 61.396 62.100 -0.094 0.000 1.003 9 T CB 0.057 69.008 68.868 0.139 0.000 1.602 9 T HN 0.325 8.565 8.240 -0.000 0.000 0.496 10 Y N 1.894 121.633 120.300 -0.935 0.000 2.544 10 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 10 Y C 0.455 176.079 175.900 -0.461 0.000 1.136 10 Y CA -0.195 57.473 58.100 -0.719 0.000 1.417 10 Y CB 0.191 38.387 38.460 -0.440 0.000 1.229 10 Y HN 0.720 9.000 8.280 -0.000 0.000 0.532 11 C N 11.047 129.903 119.300 -0.739 0.000 2.239 11 C HA 0.368 4.828 4.460 0.000 0.000 0.325 11 C C -0.960 173.478 174.990 -0.920 0.000 1.231 11 C CA -2.276 56.460 59.018 -0.470 0.000 1.652 11 C CB -0.100 27.594 27.740 -0.077 0.000 2.284 11 C HN 0.836 9.066 8.230 -0.000 0.000 0.499 12 P HA -0.151 4.269 4.420 -0.000 0.000 0.222 12 P C 0.858 177.890 177.300 -0.447 0.000 1.147 12 P CA 1.675 64.427 63.100 -0.581 0.000 0.790 12 P CB 0.002 31.376 31.700 -0.543 0.000 0.780 13 H N -1.469 117.519 119.070 -0.135 0.000 2.399 13 H HA 0.078 4.634 4.556 0.000 0.000 0.300 13 H C 2.213 177.492 175.328 -0.082 0.000 1.048 13 H CA 0.437 56.446 56.048 -0.065 0.000 1.370 13 H CB -1.093 28.656 29.762 -0.023 0.000 1.428 13 H HN 0.197 8.477 8.280 -0.000 0.000 0.534 14 C N 0.934 120.209 119.300 -0.042 0.000 2.468 14 C HA 0.003 4.463 4.460 0.000 0.000 0.277 14 C C 1.390 176.323 174.990 -0.095 0.000 1.400 14 C CA 0.450 59.433 59.018 -0.059 0.000 1.770 14 C CB -1.223 26.472 27.740 -0.074 0.000 1.905 14 C HN 0.691 8.921 8.230 -0.000 0.000 0.519 15 N N 1.219 119.786 118.700 -0.222 0.000 2.776 15 N HA -0.169 4.571 4.740 0.000 0.000 0.249 15 N C -0.543 174.945 175.510 -0.036 0.000 1.111 15 N CA 1.518 54.483 53.050 -0.141 0.000 0.711 15 N CB -1.069 37.440 38.487 0.037 0.000 1.065 15 N HN 0.919 9.299 8.380 -0.000 0.000 0.556 16 E N -1.355 118.741 120.200 -0.175 0.000 2.388 16 E HA 0.208 4.558 4.350 0.000 0.000 0.282 16 E C -1.331 175.315 176.600 0.076 0.000 1.026 16 E CA -0.820 55.629 56.400 0.081 0.000 0.820 16 E CB 0.382 30.131 29.700 0.081 0.000 1.226 16 E HN 0.127 8.487 8.360 -0.000 0.000 0.432 17 H N 1.544 120.663 119.070 0.082 0.000 3.070 17 H HA 0.145 4.701 4.556 0.000 0.000 0.313 17 H C -0.266 175.116 175.328 0.091 0.000 0.997 17 H CA 0.733 56.847 56.048 0.111 0.000 1.438 17 H CB 0.497 30.344 29.762 0.142 0.000 1.455 17 H HN 0.297 8.577 8.280 -0.000 0.000 0.575 18 Q N 1.515 121.420 119.800 0.175 0.000 2.528 18 Q HA 0.228 4.568 4.340 0.000 0.000 0.289 18 Q C -0.359 175.733 176.000 0.153 0.000 1.091 18 Q CA -0.899 54.964 55.803 0.101 0.000 0.797 18 Q CB 2.059 30.767 28.738 -0.049 0.000 1.466 18 Q HN 0.693 8.963 8.270 -0.000 0.000 0.436 19 E N 1.480 121.702 120.200 0.036 0.000 2.052 19 E HA 0.165 4.515 4.350 0.000 0.000 0.283 19 E C -0.981 175.571 176.600 -0.080 0.000 1.071 19 E CA -0.094 56.326 56.400 0.034 0.000 0.851 19 E CB 0.259 29.969 29.700 0.017 0.000 1.066 19 E HN 0.377 8.737 8.360 -0.000 0.000 0.396 20 H N 2.354 121.305 119.070 -0.197 0.000 2.472 20 H HA 0.209 4.765 4.556 0.000 0.000 0.335 20 H C -0.290 174.871 175.328 -0.279 0.000 1.136 20 H CA -0.448 55.464 56.048 -0.227 0.000 1.264 20 H CB 1.160 30.778 29.762 -0.240 0.000 1.486 20 H HN 0.439 8.719 8.280 -0.000 0.000 0.517 21 E N 2.577 122.726 120.200 -0.085 0.000 2.151 21 E HA 0.318 4.668 4.350 0.000 0.000 0.275 21 E C -1.112 175.415 176.600 -0.121 0.000 0.936 21 E CA -0.768 55.573 56.400 -0.098 0.000 0.777 21 E CB 1.157 30.803 29.700 -0.091 0.000 1.108 21 E HN 0.324 8.684 8.360 -0.000 0.000 0.401 22 V N 4.267 124.119 119.914 -0.102 0.000 2.439 22 V HA 0.373 4.493 4.120 0.000 0.000 0.282 22 V C 0.156 176.101 176.094 -0.248 0.000 1.039 22 V CA -0.351 61.868 62.300 -0.134 0.000 0.913 22 V CB 1.300 33.214 31.823 0.152 0.000 0.983 22 V HN 0.706 8.896 8.190 -0.000 0.000 0.460 23 E N 3.247 123.289 120.200 -0.264 0.000 2.367 23 E HA 0.449 4.799 4.350 0.000 0.000 0.273 23 E C -1.185 175.317 176.600 -0.164 0.000 0.903 23 E CA -0.973 55.234 56.400 -0.321 0.000 0.764 23 E CB 2.206 31.767 29.700 -0.231 0.000 1.252 23 E HN 0.594 8.954 8.360 -0.000 0.000 0.446 24 K N 1.657 121.977 120.400 -0.134 0.000 2.276 24 K HA 0.219 4.539 4.320 0.000 0.000 0.283 24 K C -0.595 175.978 176.600 -0.044 0.000 1.044 24 K CA -0.481 55.794 56.287 -0.019 0.000 0.944 24 K CB 1.361 33.880 32.500 0.031 0.000 1.012 24 K HN 0.260 8.510 8.250 -0.000 0.000 0.472 25 V N 5.445 125.342 119.914 -0.027 0.000 2.420 25 V HA -0.024 4.096 4.120 0.000 0.000 0.274 25 V C 0.757 176.840 176.094 -0.018 0.000 1.003 25 V CA 0.308 62.596 62.300 -0.021 0.000 1.092 25 V CB -0.535 31.285 31.823 -0.005 0.000 1.002 25 V HN 0.614 8.804 8.190 -0.000 0.000 0.473 26 R N 3.230 123.716 120.500 -0.023 0.000 2.438 26 R HA 0.299 4.639 4.340 0.000 0.000 0.287 26 R C 0.314 176.607 176.300 -0.010 0.000 1.077 26 R CA -0.319 55.770 56.100 -0.019 0.000 1.034 26 R CB 0.824 31.110 30.300 -0.025 0.000 0.993 26 R HN 0.651 8.921 8.270 -0.000 0.000 0.459 27 S N 1.133 116.829 115.700 -0.007 0.000 2.510 27 S HA 0.130 4.600 4.470 0.000 0.000 0.279 27 S C 0.487 175.086 174.600 -0.002 0.000 1.284 27 S CA -0.612 57.587 58.200 -0.002 0.000 1.059 27 S CB 1.265 64.465 63.200 -0.000 0.000 0.901 27 S HN 0.711 9.021 8.310 -0.000 0.000 0.491 28 G N 2.142 110.943 108.800 0.001 0.000 2.432 28 G HA2 0.320 4.280 3.960 0.000 0.000 0.257 28 G HA3 0.320 4.280 3.960 0.000 0.000 0.257 28 G C -0.029 174.872 174.900 0.003 0.000 1.238 28 G CA -0.656 44.444 45.100 0.001 0.000 0.838 28 G HN 0.692 8.982 8.290 -0.000 0.000 0.547 29 R N 1.419 121.919 120.500 0.001 0.000 2.594 29 R HA 0.131 4.471 4.340 0.000 0.000 0.272 29 R C 0.272 176.575 176.300 0.004 0.000 1.074 29 R CA -0.127 55.973 56.100 0.001 0.000 1.105 29 R CB 0.438 30.737 30.300 -0.002 0.000 1.008 29 R HN 0.631 8.901 8.270 -0.000 0.000 0.472 30 Q N 0.162 119.965 119.800 0.005 0.000 2.312 30 Q HA 0.070 4.410 4.340 0.000 0.000 0.236 30 Q C 0.971 176.973 176.000 0.004 0.000 0.965 30 Q CA 0.191 55.998 55.803 0.007 0.000 0.894 30 Q CB 1.486 30.229 28.738 0.008 0.000 1.225 30 Q HN 0.827 9.097 8.270 -0.000 0.000 0.478 31 T N -3.146 111.412 114.554 0.006 0.000 3.040 31 T HA 0.188 4.538 4.350 0.000 0.000 0.252 31 T C 1.217 175.915 174.700 -0.003 0.000 1.064 31 T CA 0.387 62.489 62.100 0.003 0.000 1.110 31 T CB 0.097 68.970 68.868 0.008 0.000 0.921 31 T HN 0.933 9.173 8.240 -0.000 0.000 0.480 32 G N 1.493 110.290 108.800 -0.005 0.000 2.160 32 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 32 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 32 G C 0.489 175.377 174.900 -0.020 0.000 1.008 32 G CA 0.585 45.674 45.100 -0.018 0.000 0.724 32 G HN 0.555 8.845 8.290 -0.000 0.000 0.514 33 M N -1.391 118.208 119.600 -0.003 0.000 2.300 33 M HA 0.259 4.739 4.480 0.000 0.000 0.313 33 M C 0.964 177.281 176.300 0.027 0.000 0.988 33 M CA -0.143 55.160 55.300 0.004 0.000 1.012 33 M CB 0.574 33.180 32.600 0.010 0.000 1.586 33 M HN 0.039 8.329 8.290 -0.000 0.000 0.562 34 K N -0.051 120.371 120.400 0.038 0.000 2.180 34 K HA -0.052 4.268 4.320 0.000 0.000 0.251 34 K C 0.361 177.026 176.600 0.109 0.000 1.014 34 K CA 0.015 56.356 56.287 0.089 0.000 0.913 34 K CB 0.321 32.879 32.500 0.097 0.000 1.008 34 K HN 0.182 8.432 8.250 -0.000 0.000 0.490 35 W N 2.113 123.424 121.300 0.018 0.000 2.325 35 W HA -0.239 4.421 4.660 0.000 0.000 0.299 35 W C 1.404 177.944 176.519 0.036 0.000 1.215 35 W CA 1.291 58.650 57.345 0.023 0.000 1.244 35 W CB -0.197 29.280 29.460 0.028 0.000 1.140 35 W HN 0.619 8.800 8.180 -0.000 0.000 0.523 36 I N 1.356 121.842 120.570 -0.139 0.000 2.286 36 I HA -0.293 3.877 4.170 0.000 0.000 0.248 36 I C 1.989 177.903 176.117 -0.338 0.000 1.115 36 I CA 2.129 63.197 61.300 -0.387 0.000 1.392 36 I CB -0.676 37.317 38.000 -0.012 0.000 1.065 36 I HN -0.017 8.193 8.210 -0.000 0.000 0.418 37 D N 0.340 120.619 120.400 -0.202 0.000 2.117 37 D HA -0.172 4.468 4.640 0.000 0.000 0.197 37 D C 2.258 178.401 176.300 -0.262 0.000 0.987 37 D CA 1.177 55.065 54.000 -0.188 0.000 0.829 37 D CB -0.203 40.537 40.800 -0.099 0.000 0.961 37 D HN 0.450 8.820 8.370 -0.000 0.000 0.460 38 R N 0.659 120.997 120.500 -0.270 0.000 2.092 38 R HA -0.076 4.264 4.340 0.000 0.000 0.231 38 R C 2.371 178.457 176.300 -0.357 0.000 1.119 38 R CA 0.657 56.606 56.100 -0.251 0.000 0.970 38 R CB -0.259 29.942 30.300 -0.165 0.000 0.864 38 R HN 0.244 8.514 8.270 -0.000 0.000 0.440 39 Q N 1.129 120.591 119.800 -0.563 0.000 2.119 39 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 39 Q C 2.217 177.843 176.000 -0.624 0.000 0.972 39 Q CA 1.314 56.796 55.803 -0.534 0.000 0.847 39 Q CB 0.067 28.359 28.738 -0.744 0.000 0.903 39 Q HN 0.219 8.489 8.270 -0.000 0.000 0.433 40 R N 0.333 120.301 120.500 -0.886 0.000 2.073 40 R HA -0.175 4.165 4.340 0.000 0.000 0.234 40 R C 1.843 177.687 176.300 -0.759 0.000 1.134 40 R CA 1.930 57.173 56.100 -1.428 0.000 0.952 40 R CB -0.023 29.717 30.300 -0.934 0.000 0.850 40 R HN 0.334 8.604 8.270 -0.000 0.000 0.433 41 E N -0.212 119.719 120.200 -0.449 0.000 2.051 41 E HA -0.187 4.163 4.350 0.000 0.000 0.192 41 E C 2.303 178.769 176.600 -0.223 0.000 0.991 41 E CA 1.106 57.342 56.400 -0.274 0.000 0.799 41 E CB -0.074 29.511 29.700 -0.192 0.000 0.748 41 E HN 0.322 8.682 8.360 -0.000 0.000 0.449 42 R N 0.759 121.129 120.500 -0.217 0.000 2.088 42 R HA -0.091 4.249 4.340 0.000 0.000 0.232 42 R C 1.758 177.996 176.300 -0.104 0.000 1.136 42 R CA 1.449 57.471 56.100 -0.131 0.000 0.926 42 R CB -0.340 29.900 30.300 -0.100 0.000 0.837 42 R HN 0.115 8.385 8.270 -0.000 0.000 0.429 43 N N 0.358 118.986 118.700 -0.120 0.000 2.571 43 N HA -0.019 4.721 4.740 0.000 0.000 0.189 43 N C -0.495 175.016 175.510 0.002 0.000 1.154 43 N CA 0.491 53.537 53.050 -0.006 0.000 0.907 43 N CB 0.348 38.933 38.487 0.164 0.000 0.977 43 N HN -0.015 8.365 8.380 -0.000 0.000 0.449 44 S N -0.270 115.374 115.700 -0.093 0.000 2.422 44 S HA 0.708 5.178 4.470 0.000 0.000 0.308 44 S C 0.670 175.251 174.600 -0.032 0.000 1.097 44 S CA -0.748 57.422 58.200 -0.050 0.000 1.099 44 S CB 1.709 64.840 63.200 -0.114 0.000 0.976 44 S HN 0.385 8.695 8.310 -0.000 0.000 0.471 45 G N 1.894 110.692 108.800 -0.002 0.000 3.107 45 G HA2 0.573 4.533 3.960 0.000 0.000 0.233 45 G HA3 0.573 4.533 3.960 0.000 0.000 0.233 45 G C -0.707 174.195 174.900 0.003 0.000 1.168 45 G CA -0.878 44.220 45.100 -0.004 0.000 0.801 45 G HN 0.614 8.904 8.290 -0.000 0.000 0.605 46 I N 2.045 122.617 120.570 0.004 0.000 2.683 46 I HA 0.347 4.517 4.170 0.000 0.000 0.286 46 I C 1.312 177.436 176.117 0.011 0.000 1.175 46 I CA 1.535 62.838 61.300 0.005 0.000 1.429 46 I CB -0.049 37.954 38.000 0.004 0.000 1.371 46 I HN 1.144 9.354 8.210 -0.000 0.000 0.569 47 G N 5.299 114.105 108.800 0.010 0.000 2.642 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.231 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.231 47 G C -0.200 174.711 174.900 0.019 0.000 1.338 47 G CA -0.265 44.842 45.100 0.013 0.000 0.883 47 G HN 0.858 9.148 8.290 -0.000 0.000 0.570 48 N N 0.802 119.514 118.700 0.020 0.000 2.353 48 N HA 0.248 4.988 4.740 0.000 0.000 0.248 48 N C 0.406 175.941 175.510 0.042 0.000 1.240 48 N CA 0.849 53.915 53.050 0.026 0.000 0.862 48 N CB 0.366 38.864 38.487 0.018 0.000 1.086 48 N HN 0.435 8.815 8.380 -0.000 0.000 0.453 49 D N 2.702 123.140 120.400 0.063 0.000 2.525 49 D HA 0.200 4.840 4.640 0.000 0.000 0.229 49 D C 1.304 177.670 176.300 0.110 0.000 1.202 49 D CA 0.423 54.492 54.000 0.115 0.000 0.828 49 D CB -0.336 40.565 40.800 0.167 0.000 1.008 49 D HN 0.759 9.129 8.370 -0.000 0.000 0.493 50 G N 3.143 111.963 108.800 0.034 0.000 2.622 50 G HA2 -0.455 3.505 3.960 0.000 0.000 0.307 50 G HA3 -0.455 3.505 3.960 0.000 0.000 0.307 50 G C 1.194 176.035 174.900 -0.099 0.000 1.226 50 G CA 0.812 45.894 45.100 -0.030 0.000 0.997 50 G HN 0.409 8.699 8.290 -0.000 0.000 0.551 51 K N 0.119 120.368 120.400 -0.251 0.000 2.211 51 K HA 0.061 4.381 4.320 0.000 0.000 0.204 51 K C 2.245 178.627 176.600 -0.363 0.000 1.047 51 K CA 2.277 58.349 56.287 -0.358 0.000 0.935 51 K CB -0.318 31.870 32.500 -0.520 0.000 0.728 51 K HN 0.454 8.704 8.250 -0.000 0.000 0.452 52 F N 1.600 121.536 119.950 -0.023 0.000 2.802 52 F HA 0.057 4.584 4.527 0.000 0.000 0.300 52 F C 1.647 177.434 175.800 -0.023 0.000 1.168 52 F CA 0.128 58.110 58.000 -0.031 0.000 1.433 52 F CB 0.311 39.285 39.000 -0.044 0.000 1.115 52 F HN 0.001 8.301 8.300 -0.000 0.000 0.582 53 S N -0.975 114.775 115.700 0.084 0.000 2.535 53 S HA 0.084 4.554 4.470 0.000 0.000 0.214 53 S C 0.678 175.293 174.600 0.024 0.000 0.980 53 S CA -0.202 58.030 58.200 0.054 0.000 0.907 53 S CB 0.013 63.235 63.200 0.037 0.000 0.790 53 S HN 0.154 8.464 8.310 -0.000 0.000 0.510 54 K N 2.043 122.446 120.400 0.005 0.000 2.237 54 K HA 0.357 4.677 4.320 0.000 0.000 0.270 54 K C -0.200 176.405 176.600 0.009 0.000 1.015 54 K CA -0.297 55.987 56.287 -0.006 0.000 0.949 54 K CB 1.075 33.557 32.500 -0.030 0.000 0.976 54 K HN 0.095 8.345 8.250 -0.000 0.000 0.472 55 V N -0.059 119.858 119.914 0.006 0.000 2.581 55 V HA 0.423 4.543 4.120 0.000 0.000 0.303 55 V C -2.325 173.772 176.094 0.005 0.000 1.041 55 V CA -2.382 59.923 62.300 0.009 0.000 0.907 55 V CB 0.790 32.618 31.823 0.008 0.000 0.994 55 V HN 0.628 8.818 8.190 -0.000 0.000 0.442 56 P HA 0.209 4.629 4.420 -0.000 0.000 0.259 56 P C 0.629 177.931 177.300 0.004 0.000 1.163 56 P CA 1.041 64.145 63.100 0.007 0.000 0.760 56 P CB 0.078 31.783 31.700 0.009 0.000 0.762 57 G N 2.068 110.870 108.800 0.002 0.000 2.611 57 G HA2 0.427 4.387 3.960 0.000 0.000 0.273 57 G HA3 0.427 4.387 3.960 0.000 0.000 0.273 57 G C 0.686 175.587 174.900 0.002 0.000 1.305 57 G CA -0.198 44.903 45.100 0.001 0.000 1.010 57 G HN 0.638 8.928 8.290 -0.000 0.000 0.509 58 G N -1.542 107.259 108.800 0.001 0.000 2.481 58 G HA2 0.440 4.400 3.960 0.000 0.000 0.251 58 G HA3 0.440 4.400 3.960 0.000 0.000 0.251 58 G C -0.522 174.379 174.900 0.001 0.000 1.492 58 G CA -0.292 44.808 45.100 0.001 0.000 1.060 58 G HN 0.527 8.817 8.290 -0.000 0.000 0.553 59 D N -1.031 119.369 120.400 0.000 0.000 2.601 59 D HA 0.389 5.029 4.640 0.000 0.000 0.230 59 D C -0.710 175.590 176.300 -0.001 0.000 1.106 59 D CA -0.614 53.385 54.000 -0.001 0.000 0.873 59 D CB 2.499 43.298 40.800 -0.002 0.000 1.515 59 D HN 0.062 8.432 8.370 -0.000 0.000 0.468 60 K N 1.640 122.040 120.400 -0.001 0.000 2.144 60 K HA 0.268 4.588 4.320 0.000 0.000 0.270 60 K C -1.385 175.213 176.600 -0.002 0.000 1.005 60 K CA -1.527 54.760 56.287 -0.000 0.000 0.932 60 K CB 0.769 33.269 32.500 -0.000 0.000 1.021 60 K HN 0.059 8.309 8.250 -0.000 0.000 0.462 61 P HA -0.109 4.311 4.420 -0.000 0.000 0.217 61 P C -0.486 176.812 177.300 -0.003 0.000 1.148 61 P CA 1.127 64.227 63.100 -0.001 0.000 0.828 61 P CB 0.331 32.032 31.700 0.002 0.000 0.783 62 T N 0.618 115.169 114.554 -0.005 0.000 2.952 62 T HA 0.305 4.655 4.350 0.000 0.000 0.305 62 T C -0.303 174.386 174.700 -0.018 0.000 1.064 62 T CA -0.795 61.298 62.100 -0.011 0.000 1.008 62 T CB 2.342 71.207 68.868 -0.005 0.000 1.078 62 T HN -0.136 8.104 8.240 -0.000 0.000 0.459 63 K N 2.110 122.490 120.400 -0.034 0.000 2.106 63 K HA 0.541 4.861 4.320 0.000 0.000 0.246 63 K C 0.084 176.639 176.600 -0.076 0.000 0.987 63 K CA -0.807 55.453 56.287 -0.044 0.000 0.904 63 K CB 1.734 34.207 32.500 -0.045 0.000 1.071 63 K HN 0.446 8.696 8.250 -0.000 0.000 0.453 64 K N 0.584 120.937 120.400 -0.079 0.000 2.127 64 K HA 0.197 4.517 4.320 0.000 0.000 0.240 64 K C -0.123 176.345 176.600 -0.221 0.000 1.024 64 K CA -0.398 55.811 56.287 -0.129 0.000 0.918 64 K CB 0.548 33.014 32.500 -0.057 0.000 1.108 64 K HN 0.366 8.616 8.250 -0.000 0.000 0.485 65 T N 1.707 116.031 114.554 -0.384 0.000 2.769 65 T HA -0.002 4.348 4.350 0.000 0.000 0.293 65 T C -0.541 174.029 174.700 -0.216 0.000 0.931 65 T CA 0.238 62.039 62.100 -0.497 0.000 1.139 65 T CB 0.035 68.246 68.868 -1.095 0.000 0.881 65 T HN 0.361 8.601 8.240 -0.000 0.000 0.532 66 D N 4.670 124.983 120.400 -0.145 0.000 2.462 66 D HA 0.439 5.079 4.640 0.000 0.000 0.249 66 D C -0.678 175.604 176.300 -0.031 0.000 1.117 66 D CA -0.356 53.614 54.000 -0.050 0.000 0.900 66 D CB -0.001 40.776 40.800 -0.038 0.000 1.039 66 D HN 0.383 8.753 8.370 -0.000 0.000 0.516 67 L N 1.840 123.066 121.223 0.005 0.000 2.350 67 L HA 0.551 4.891 4.340 0.000 0.000 0.260 67 L C 0.153 176.995 176.870 -0.046 0.000 1.015 67 L CA -1.064 53.748 54.840 -0.047 0.000 0.821 67 L CB 2.414 44.386 42.059 -0.145 0.000 1.370 67 L HN -0.058 8.172 8.230 -0.000 0.000 0.416 68 K N 1.017 121.322 120.400 -0.158 0.000 2.182 68 K HA 0.507 4.827 4.320 0.000 0.000 0.262 68 K C -1.756 174.671 176.600 -0.289 0.000 0.957 68 K CA -0.620 55.606 56.287 -0.101 0.000 0.842 68 K CB 1.733 34.195 32.500 -0.063 0.000 1.099 68 K HN 0.307 8.557 8.250 -0.000 0.000 0.438 69 Y N 2.182 122.376 120.300 -0.176 0.000 2.575 69 Y HA 0.257 4.807 4.550 0.000 0.000 0.326 69 Y C 0.149 176.035 175.900 -0.024 0.000 0.979 69 Y CA -0.849 57.138 58.100 -0.189 0.000 1.286 69 Y CB 0.842 38.962 38.460 -0.566 0.000 1.093 69 Y HN 0.172 8.452 8.280 -0.000 0.000 0.501 70 R N 1.701 122.249 120.500 0.080 0.000 2.298 70 R HA 0.202 4.542 4.340 0.000 0.000 0.310 70 R C -0.283 175.964 176.300 -0.089 0.000 1.068 70 R CA -0.366 55.754 56.100 0.034 0.000 0.957 70 R CB 1.164 31.439 30.300 -0.041 0.000 1.003 70 R HN 0.730 9.000 8.270 -0.000 0.000 0.454 71 C N 3.022 122.214 119.300 -0.180 0.000 2.629 71 C HA 0.209 4.669 4.460 0.000 0.000 0.410 71 C C 2.110 176.910 174.990 -0.316 0.000 1.339 71 C CA -0.224 58.456 59.018 -0.563 0.000 1.810 71 C CB -0.294 27.257 27.740 -0.314 0.000 2.549 71 C HN 0.958 9.188 8.230 -0.000 0.000 0.589 72 G N 2.967 111.566 108.800 -0.336 0.000 2.443 72 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 72 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 72 G C 1.440 176.271 174.900 -0.115 0.000 1.131 72 G CA 1.022 46.020 45.100 -0.170 0.000 0.775 72 G HN 0.903 9.193 8.290 -0.000 0.000 0.547 73 E N -0.567 119.561 120.200 -0.119 0.000 2.134 73 E HA -0.058 4.292 4.350 0.000 0.000 0.194 73 E C 2.570 179.136 176.600 -0.058 0.000 0.937 73 E CA 0.794 57.151 56.400 -0.071 0.000 0.874 73 E CB -0.051 29.617 29.700 -0.053 0.000 0.853 73 E HN 0.411 8.771 8.360 -0.000 0.000 0.471 74 C N -0.537 118.728 119.300 -0.059 0.000 2.481 74 C HA 0.450 4.910 4.460 0.000 0.000 0.275 74 C C 1.850 176.820 174.990 -0.035 0.000 1.419 74 C CA 0.397 59.394 59.018 -0.035 0.000 1.773 74 C CB -0.741 26.991 27.740 -0.013 0.000 1.862 74 C HN 0.653 8.883 8.230 -0.000 0.000 0.530 75 G N 0.668 109.438 108.800 -0.050 0.000 2.184 75 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 75 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 75 G C -0.055 174.834 174.900 -0.018 0.000 0.975 75 G CA 0.497 45.572 45.100 -0.042 0.000 0.642 75 G HN 0.729 9.019 8.290 -0.000 0.000 0.536 76 K N 0.945 121.353 120.400 0.012 0.000 2.227 76 K HA 0.661 4.981 4.320 0.000 0.000 0.280 76 K C 0.617 177.332 176.600 0.191 0.000 1.041 76 K CA 0.157 56.469 56.287 0.042 0.000 0.905 76 K CB 1.603 34.075 32.500 -0.047 0.000 1.068 76 K HN 0.423 8.673 8.250 -0.000 0.000 0.470 77 A N 3.246 126.163 122.820 0.161 0.000 2.271 77 A HA 0.350 4.670 4.320 0.000 0.000 0.288 77 A C -0.431 177.389 177.584 0.393 0.000 1.094 77 A CA -0.446 51.729 52.037 0.229 0.000 0.828 77 A CB 0.371 19.435 19.000 0.106 0.000 1.091 77 A HN 0.943 9.093 8.150 -0.000 0.000 0.493 78 H N -0.575 118.667 119.070 0.286 0.000 2.961 78 H HA 0.645 5.201 4.556 0.000 0.000 0.371 78 H C -1.854 173.604 175.328 0.218 0.000 1.190 78 H CA -0.934 55.252 56.048 0.229 0.000 1.138 78 H CB 0.642 30.441 29.762 0.061 0.000 1.816 78 H HN 0.497 8.777 8.280 -0.000 0.000 0.551 79 L N 1.778 123.126 121.223 0.209 0.000 2.375 79 L HA 0.605 4.945 4.340 0.000 0.000 0.268 79 L C 0.407 177.368 176.870 0.152 0.000 1.058 79 L CA -0.818 54.123 54.840 0.168 0.000 0.803 79 L CB 1.240 43.387 42.059 0.147 0.000 1.212 79 L HN 0.529 8.759 8.230 -0.000 0.000 0.451 80 R N 0.395 120.980 120.500 0.142 0.000 2.771 80 R HA 0.266 4.606 4.340 0.000 0.000 0.274 80 R C -1.063 175.332 176.300 0.158 0.000 0.987 80 R CA -0.956 55.196 56.100 0.087 0.000 0.908 80 R CB 2.424 32.660 30.300 -0.107 0.000 1.213 80 R HN 0.565 8.835 8.270 -0.000 0.000 0.468 81 E N 0.702 120.984 120.200 0.137 0.000 2.452 81 E HA 0.083 4.433 4.350 0.000 0.000 0.261 81 E C -0.219 176.525 176.600 0.240 0.000 0.987 81 E CA 0.070 56.560 56.400 0.151 0.000 0.926 81 E CB 0.714 30.488 29.700 0.123 0.000 0.934 81 E HN 0.694 9.054 8.360 -0.000 0.000 0.452 82 G N 3.346 112.255 108.800 0.183 0.000 2.522 82 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 82 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 82 G C -1.478 173.571 174.900 0.249 0.000 1.210 82 G CA -0.630 44.559 45.100 0.147 0.000 0.960 82 G HN 0.705 8.995 8.290 -0.000 0.000 0.497 83 W N -0.596 120.728 121.300 0.040 0.000 3.022 83 W HA 0.684 5.344 4.660 0.000 0.000 0.335 83 W C -0.192 176.336 176.519 0.014 0.000 1.133 83 W CA -1.611 55.747 57.345 0.022 0.000 1.219 83 W CB 1.090 30.559 29.460 0.016 0.000 1.409 83 W HN 0.462 8.642 8.180 -0.000 0.000 0.507 84 R N 2.410 122.968 120.500 0.097 0.000 2.504 84 R HA 0.373 4.713 4.340 0.000 0.000 0.291 84 R C -0.366 175.939 176.300 0.007 0.000 0.974 84 R CA 0.905 57.013 56.100 0.014 0.000 1.077 84 R CB 0.225 30.560 30.300 0.058 0.000 0.926 84 R HN 0.654 8.924 8.270 -0.000 0.000 0.407 85 A N 1.867 124.632 122.820 -0.090 0.000 2.480 85 A HA 0.404 4.724 4.320 0.000 0.000 0.289 85 A C 0.734 178.280 177.584 -0.064 0.000 1.044 85 A CA -0.393 51.603 52.037 -0.069 0.000 0.761 85 A CB 1.605 20.493 19.000 -0.188 0.000 1.289 85 A HN 0.772 8.922 8.150 -0.000 0.000 0.401 86 G N 0.859 109.646 108.800 -0.023 0.000 2.432 86 G HA2 0.107 4.067 3.960 0.000 0.000 0.219 86 G HA3 0.107 4.067 3.960 0.000 0.000 0.219 86 G C 0.810 175.691 174.900 -0.032 0.000 1.135 86 G CA 0.900 45.987 45.100 -0.022 0.000 0.767 86 G HN 0.730 9.020 8.290 -0.000 0.000 0.550 87 R N -1.773 118.704 120.500 -0.038 0.000 2.739 87 R HA 0.592 4.932 4.340 0.000 0.000 0.271 87 R C -2.284 173.971 176.300 -0.074 0.000 1.010 87 R CA -0.823 55.250 56.100 -0.045 0.000 0.897 87 R CB 1.878 32.164 30.300 -0.023 0.000 1.236 87 R HN 0.098 8.368 8.270 -0.000 0.000 0.466 88 L N 1.762 122.927 121.223 -0.098 0.000 2.555 88 L HA 0.387 4.727 4.340 0.000 0.000 0.264 88 L C -1.513 175.233 176.870 -0.207 0.000 0.972 88 L CA -0.013 54.713 54.840 -0.189 0.000 0.876 88 L CB 1.821 43.717 42.059 -0.272 0.000 1.216 88 L HN 0.582 8.812 8.230 -0.000 0.000 0.415 89 E N 4.457 124.538 120.200 -0.199 0.000 2.187 89 E HA 0.447 4.797 4.350 0.000 0.000 0.268 89 E C -1.292 175.208 176.600 -0.167 0.000 0.896 89 E CA -0.646 55.701 56.400 -0.088 0.000 0.766 89 E CB 1.686 31.385 29.700 -0.001 0.000 1.142 89 E HN 0.310 8.670 8.360 -0.000 0.000 0.408 90 F N 1.560 121.528 119.950 0.029 0.000 2.399 90 F HA 0.147 4.674 4.527 0.000 0.000 0.342 90 F C 0.929 176.755 175.800 0.042 0.000 1.106 90 F CA -0.442 57.584 58.000 0.043 0.000 1.196 90 F CB 0.700 39.719 39.000 0.032 0.000 1.163 90 F HN 0.181 8.481 8.300 -0.000 0.000 0.547 91 Q N 3.135 123.062 119.800 0.213 0.000 2.331 91 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 91 Q C -0.413 175.673 176.000 0.144 0.000 0.957 91 Q CA -0.522 55.365 55.803 0.140 0.000 0.923 91 Q CB 1.412 30.210 28.738 0.099 0.000 1.212 91 Q HN 0.718 8.988 8.270 -0.000 0.000 0.443 92 E N 0.000 120.265 120.200 0.109 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.082 0.000 0.976 92 E CB 0.000 29.745 29.700 0.076 0.000 0.812 92 E HN 0.000 8.360 8.360 -0.000 0.000 0.440