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 1bw5_4_A DATA FIRST_RESID 1 DATA SEQUENCE MKTTRVRTVL NEKQLHTLRT CYAANPRPDA LMKEQLVEMT GLSPRVIRVW DATA SEQUENCE FQNKRCKDKK RSIMMK 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 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N -0.641 119.760 120.400 0.001 0.000 3.048 2 K HA -0.263 4.058 4.320 0.001 0.000 0.274 2 K C -1.350 175.251 176.600 0.002 0.000 1.098 2 K CA 1.347 57.635 56.287 0.001 0.000 0.807 2 K CB -0.512 31.988 32.500 0.001 0.000 1.217 2 K HN 0.344 8.594 8.250 0.000 0.000 0.477 3 T N -4.462 110.093 114.554 0.002 0.000 3.431 3 T HA 0.029 4.382 4.350 0.004 0.000 0.207 3 T C -0.413 174.290 174.700 0.004 0.000 0.979 3 T CA 0.066 62.168 62.100 0.003 0.000 1.141 3 T CB 0.235 69.105 68.868 0.003 0.000 1.278 3 T HN -0.451 7.739 8.240 0.002 0.051 0.334 4 T N 2.371 116.928 114.554 0.004 0.000 2.875 4 T HA 0.316 4.670 4.350 0.006 0.000 0.284 4 T C -0.152 174.550 174.700 0.003 0.000 0.995 4 T CA -0.273 61.829 62.100 0.005 0.000 1.060 4 T CB 0.768 69.639 68.868 0.005 0.000 0.967 4 T HN -0.215 8.027 8.240 0.003 0.000 0.476 5 R N 2.782 123.285 120.500 0.004 0.000 3.288 5 R HA 0.267 4.608 4.340 0.000 0.000 0.245 5 R C -1.053 175.248 176.300 0.003 0.000 1.436 5 R CA -0.678 55.424 56.100 0.002 0.000 1.036 5 R CB 1.980 32.282 30.300 0.003 0.000 1.500 5 R HN 0.040 8.313 8.270 0.006 0.000 0.493 6 V N 1.269 121.184 119.914 0.003 0.000 2.539 6 V HA 0.134 4.256 4.120 0.004 0.000 0.292 6 V C 0.030 176.129 176.094 0.008 0.000 1.045 6 V CA 0.633 62.935 62.300 0.004 0.000 0.945 6 V CB 0.650 32.473 31.823 0.001 0.000 0.993 6 V HN 0.206 8.398 8.190 0.002 0.000 0.464 7 R N 3.405 123.912 120.500 0.013 0.000 2.493 7 R HA 0.173 4.522 4.340 0.014 0.000 0.404 7 R C -1.337 174.977 176.300 0.023 0.000 0.834 7 R CA -0.591 55.519 56.100 0.016 0.000 1.056 7 R CB 1.075 31.385 30.300 0.017 0.000 1.620 7 R HN 0.280 8.559 8.270 0.014 0.000 0.570 8 T N -0.762 113.807 114.554 0.024 0.000 2.913 8 T HA 0.098 4.475 4.350 0.045 0.000 0.287 8 T C -0.090 174.628 174.700 0.031 0.000 1.008 8 T CA -0.459 61.663 62.100 0.036 0.000 1.067 8 T CB 0.824 69.714 68.868 0.037 0.000 0.996 8 T HN -0.602 7.649 8.240 0.018 0.000 0.513 9 V N -1.823 118.113 119.914 0.037 0.000 3.265 9 V HA 0.170 4.304 4.120 0.023 0.000 0.346 9 V C -1.213 174.900 176.094 0.031 0.000 1.447 9 V CA -0.492 61.824 62.300 0.027 0.000 1.179 9 V CB 0.377 32.212 31.823 0.021 0.000 1.103 9 V HN 0.142 8.361 8.190 0.048 0.000 0.530 10 L N 3.500 124.751 121.223 0.047 0.000 2.342 10 L HA 0.070 4.428 4.340 0.031 0.000 0.285 10 L C 0.058 176.956 176.870 0.046 0.000 1.095 10 L CA -0.287 54.583 54.840 0.051 0.000 0.843 10 L CB -1.118 41.003 42.059 0.103 0.000 1.201 10 L HN -0.323 7.942 8.230 0.059 0.000 0.445 11 N N 5.434 124.153 118.700 0.031 0.000 2.447 11 N HA 0.091 4.846 4.740 0.026 0.000 0.271 11 N C 0.159 175.688 175.510 0.032 0.000 1.226 11 N CA -1.476 51.590 53.050 0.027 0.000 0.980 11 N CB 0.812 39.310 38.487 0.017 0.000 1.206 11 N HN -0.318 8.076 8.380 0.024 0.000 0.558 12 E N -0.945 119.269 120.200 0.024 0.000 2.233 12 E HA -0.457 3.912 4.350 0.031 0.000 0.199 12 E C 1.609 178.231 176.600 0.036 0.000 1.004 12 E CA 3.676 60.090 56.400 0.023 0.000 0.819 12 E CB -0.329 29.372 29.700 0.002 0.000 0.738 12 E HN 0.527 8.897 8.360 0.017 0.000 0.478 13 K N -0.885 119.534 120.400 0.032 0.000 1.968 13 K HA -0.263 4.088 4.320 0.051 0.000 0.215 13 K C 2.682 179.316 176.600 0.057 0.000 1.040 13 K CA 2.793 59.106 56.287 0.043 0.000 0.959 13 K CB -0.234 32.281 32.500 0.024 0.000 0.740 13 K HN -0.205 8.094 8.250 0.023 -0.035 0.443 14 Q N -0.228 119.587 119.800 0.024 0.000 2.181 14 Q HA -0.361 3.969 4.340 -0.017 0.000 0.205 14 Q C 2.461 178.453 176.000 -0.013 0.000 0.980 14 Q CA 2.792 58.590 55.803 -0.008 0.000 0.862 14 Q CB -0.030 28.693 28.738 -0.025 0.000 0.905 14 Q HN -0.454 8.089 8.270 0.018 -0.262 0.429 15 L N -1.296 119.947 121.223 0.033 0.000 1.990 15 L HA -0.386 3.986 4.340 0.054 0.000 0.213 15 L C 1.744 178.670 176.870 0.093 0.000 1.072 15 L CA 3.211 58.091 54.840 0.067 0.000 0.755 15 L CB -0.993 41.124 42.059 0.097 0.000 0.889 15 L HN 0.278 8.508 8.230 0.042 0.025 0.432 16 H N -1.532 117.533 119.070 -0.008 0.000 2.394 16 H HA -0.358 4.206 4.556 0.013 0.000 0.297 16 H C 2.107 177.419 175.328 -0.027 0.000 1.113 16 H CA 3.441 59.486 56.048 -0.005 0.000 1.277 16 H CB -0.427 29.331 29.762 -0.005 0.000 1.370 16 H HN -0.399 7.997 8.280 0.192 0.000 0.506 17 T N 1.333 115.815 114.554 -0.121 0.000 2.588 17 T HA -0.362 3.815 4.350 -0.288 0.000 0.261 17 T C 1.997 176.570 174.700 -0.210 0.000 1.069 17 T CA 4.233 66.205 62.100 -0.214 0.000 1.172 17 T CB -0.468 68.299 68.868 -0.167 0.000 0.863 17 T HN -0.637 7.472 8.240 -0.031 0.111 0.408 18 L N 0.876 121.914 121.223 -0.308 0.000 2.081 18 L HA -0.500 3.548 4.340 -0.486 0.000 0.212 18 L C 1.835 178.596 176.870 -0.181 0.000 1.080 18 L CA 3.209 57.731 54.840 -0.530 0.000 0.754 18 L CB -0.693 40.583 42.059 -1.305 0.000 0.893 18 L HN -0.673 7.367 8.230 -0.317 0.000 0.433 19 R N -1.917 118.585 120.500 0.004 0.000 2.113 19 R HA -0.449 4.053 4.340 0.270 0.000 0.244 19 R C 2.397 178.785 176.300 0.147 0.000 1.142 19 R CA 3.900 60.100 56.100 0.166 0.000 0.953 19 R CB -0.153 30.259 30.300 0.186 0.000 0.860 19 R HN -0.051 8.187 8.270 -0.026 0.017 0.438 20 T N -1.629 112.951 114.554 0.044 0.000 2.821 20 T HA -0.243 4.150 4.350 0.071 0.000 0.267 20 T C 1.654 176.404 174.700 0.083 0.000 1.046 20 T CA 3.178 65.303 62.100 0.042 0.000 1.139 20 T CB -0.665 68.175 68.868 -0.048 0.000 0.871 20 T HN -0.280 7.934 8.240 -0.035 0.004 0.454 21 C N 2.182 121.533 119.300 0.084 0.000 2.491 21 C HA -0.320 4.208 4.460 0.113 0.000 0.283 21 C C 1.236 176.397 174.990 0.285 0.000 1.238 21 C CA 2.991 62.105 59.018 0.160 0.000 1.735 21 C CB -1.136 26.701 27.740 0.161 0.000 2.080 21 C HN -0.754 7.398 8.230 0.021 0.091 0.463 22 Y N 1.450 121.919 120.300 0.280 0.000 2.102 22 Y HA -0.458 4.555 4.550 0.513 -0.156 0.280 22 Y C 1.623 177.646 175.900 0.206 0.000 1.178 22 Y CA 3.159 61.471 58.100 0.354 0.000 1.146 22 Y CB -0.180 38.498 38.460 0.363 0.000 0.968 22 Y HN -0.560 7.994 8.280 0.457 0.000 0.504 23 A N -2.366 120.635 122.820 0.301 0.000 1.997 23 A HA -0.350 4.068 4.320 0.163 0.000 0.221 23 A C 0.407 178.012 177.584 0.035 0.000 1.172 23 A CA 1.953 54.081 52.037 0.152 0.000 0.645 23 A CB -0.488 18.612 19.000 0.166 0.000 0.813 23 A HN -0.228 8.164 8.150 0.403 0.000 0.454 24 A N -2.703 120.145 122.820 0.046 0.000 2.115 24 A HA 0.017 4.340 4.320 0.006 0.000 0.211 24 A C -0.431 177.146 177.584 -0.012 0.000 1.169 24 A CA 0.515 52.561 52.037 0.015 0.000 0.787 24 A CB 1.132 20.152 19.000 0.033 0.000 0.858 24 A HN -0.089 7.990 8.150 0.093 0.128 0.474 25 N N -4.289 114.407 118.700 -0.007 0.000 2.812 25 N HA 0.187 4.890 4.740 -0.062 0.000 0.262 25 N C -2.629 172.881 175.510 -0.000 0.000 1.241 25 N CA -1.492 51.544 53.050 -0.024 0.000 0.854 25 N CB 0.492 38.985 38.487 0.010 0.000 1.506 25 N HN 0.082 8.284 8.380 0.036 0.200 0.576 26 P HA 0.101 4.602 4.420 0.134 0.000 0.253 26 P C -1.047 176.283 177.300 0.050 0.000 1.508 26 P CA 0.133 63.170 63.100 -0.105 0.000 0.883 26 P CB -0.457 30.980 31.700 -0.440 0.000 1.519 27 R N -0.992 119.483 120.500 -0.042 0.000 2.837 27 R HA 0.345 4.609 4.340 -0.127 0.000 0.245 27 R C -2.635 173.556 176.300 -0.182 0.000 1.712 27 R CA -1.626 54.405 56.100 -0.115 0.000 1.539 27 R CB 1.033 31.297 30.300 -0.060 0.000 1.490 27 R HN -0.359 7.777 8.270 -0.029 0.117 0.667 28 P HA 0.280 4.595 4.420 -0.175 0.000 0.279 28 P C -1.936 175.231 177.300 -0.221 0.000 1.276 28 P CA -0.739 62.184 63.100 -0.295 0.000 0.801 28 P CB 1.677 33.096 31.700 -0.468 0.000 1.127 29 D N -2.647 117.668 120.400 -0.142 0.000 3.103 29 D HA -0.034 4.546 4.640 -0.100 0.000 0.337 29 D C 0.406 176.668 176.300 -0.062 0.000 1.356 29 D CA -0.588 53.355 54.000 -0.094 0.000 0.951 29 D CB 1.397 42.155 40.800 -0.069 0.000 1.438 29 D HN -0.338 7.959 8.370 -0.121 0.000 0.562 30 A N -0.040 122.755 122.820 -0.042 0.000 2.042 30 A HA -0.215 4.091 4.320 -0.023 0.000 0.222 30 A C 2.190 179.758 177.584 -0.026 0.000 1.167 30 A CA 2.791 54.812 52.037 -0.028 0.000 0.649 30 A CB -0.323 18.665 19.000 -0.021 0.000 0.809 30 A HN 0.205 8.331 8.150 -0.040 0.000 0.457 31 L N -1.680 119.524 121.223 -0.031 0.000 1.925 31 L HA -0.408 3.919 4.340 -0.020 0.000 0.214 31 L C 2.380 179.235 176.870 -0.025 0.000 1.091 31 L CA 3.314 58.139 54.840 -0.026 0.000 0.768 31 L CB -0.124 41.919 42.059 -0.027 0.000 0.887 31 L HN -0.396 7.775 8.230 -0.036 0.037 0.433 32 M N -1.244 118.337 119.600 -0.031 0.000 2.213 32 M HA -0.521 3.948 4.480 -0.019 0.000 0.263 32 M C 1.397 177.684 176.300 -0.022 0.000 1.062 32 M CA 3.184 58.469 55.300 -0.025 0.000 1.105 32 M CB -0.300 32.284 32.600 -0.028 0.000 1.385 32 M HN -0.181 8.087 8.290 -0.038 0.000 0.417 33 K N -0.873 119.509 120.400 -0.030 0.000 2.107 33 K HA -0.518 3.797 4.320 -0.008 0.000 0.211 33 K C 1.897 178.492 176.600 -0.008 0.000 1.049 33 K CA 3.855 60.131 56.287 -0.017 0.000 0.927 33 K CB -0.287 32.199 32.500 -0.024 0.000 0.714 33 K HN -0.102 8.104 8.250 -0.044 0.017 0.452 34 E N -1.907 118.287 120.200 -0.011 0.000 2.031 34 E HA -0.343 4.004 4.350 -0.005 0.000 0.193 34 E C 2.580 179.175 176.600 -0.009 0.000 0.994 34 E CA 2.973 59.368 56.400 -0.008 0.000 0.800 34 E CB -0.309 29.385 29.700 -0.009 0.000 0.752 34 E HN -0.694 7.647 8.360 -0.015 0.009 0.447 35 Q N -0.466 119.327 119.800 -0.012 0.000 2.084 35 Q HA -0.306 4.026 4.340 -0.013 0.000 0.202 35 Q C 2.849 178.839 176.000 -0.016 0.000 0.978 35 Q CA 3.064 58.859 55.803 -0.014 0.000 0.844 35 Q CB -0.089 28.640 28.738 -0.014 0.000 0.898 35 Q HN -0.521 7.741 8.270 -0.013 0.000 0.426 36 L N -1.841 119.373 121.223 -0.014 0.000 2.051 36 L HA -0.322 4.000 4.340 -0.030 0.000 0.214 36 L C 1.786 178.641 176.870 -0.025 0.000 1.076 36 L CA 3.240 58.068 54.840 -0.020 0.000 0.758 36 L CB -1.176 40.883 42.059 -0.001 0.000 0.890 36 L HN 0.402 8.625 8.230 -0.011 0.000 0.433 37 V N -1.225 118.681 119.914 -0.014 0.000 2.255 37 V HA -0.446 3.666 4.120 -0.014 0.000 0.247 37 V C 2.666 178.750 176.094 -0.018 0.000 1.051 37 V CA 4.233 66.525 62.300 -0.013 0.000 1.018 37 V CB -0.599 31.221 31.823 -0.005 0.000 0.641 37 V HN -0.754 7.422 8.190 -0.009 0.009 0.445 38 E N -0.615 119.575 120.200 -0.016 0.000 2.204 38 E HA -0.271 4.071 4.350 -0.014 0.000 0.195 38 E C 1.658 178.245 176.600 -0.023 0.000 0.990 38 E CA 2.594 58.983 56.400 -0.017 0.000 0.821 38 E CB -0.467 29.224 29.700 -0.014 0.000 0.750 38 E HN -0.654 7.698 8.360 -0.014 0.000 0.477 39 M N -1.094 118.488 119.600 -0.030 0.000 2.059 39 M HA -0.224 4.236 4.480 -0.034 0.000 0.259 39 M C 2.019 178.294 176.300 -0.042 0.000 1.072 39 M CA 3.277 58.553 55.300 -0.039 0.000 1.117 39 M CB 0.680 33.249 32.600 -0.051 0.000 1.320 39 M HN -0.288 7.861 8.290 -0.029 0.123 0.408 40 T N -3.801 110.724 114.554 -0.048 0.000 3.060 40 T HA 0.070 4.395 4.350 -0.041 0.000 0.249 40 T C 1.114 175.796 174.700 -0.030 0.000 1.079 40 T CA -0.603 61.470 62.100 -0.045 0.000 1.013 40 T CB 0.876 69.704 68.868 -0.067 0.000 0.975 40 T HN -0.549 7.660 8.240 -0.052 0.000 0.518 41 G N 1.901 110.686 108.800 -0.025 0.000 2.175 41 G HA2 -0.347 3.666 3.960 -0.014 0.000 0.265 41 G HA3 -0.347 3.605 3.960 -0.014 0.000 0.265 41 G C -0.389 174.504 174.900 -0.013 0.000 0.979 41 G CA 1.105 46.196 45.100 -0.016 0.000 0.663 41 G HN -0.071 7.984 8.290 -0.028 0.218 0.533 42 L N -3.201 118.011 121.223 -0.018 0.000 2.453 42 L HA 0.234 4.571 4.340 -0.006 0.000 0.261 42 L C -0.518 176.351 176.870 -0.002 0.000 1.179 42 L CA -0.686 54.147 54.840 -0.011 0.000 0.813 42 L CB 1.662 43.709 42.059 -0.021 0.000 1.110 42 L HN -0.959 7.174 8.230 -0.027 0.081 0.466 43 S N -0.925 114.778 115.700 0.006 0.000 2.589 43 S HA 0.113 4.588 4.470 0.009 0.000 0.265 43 S C -0.153 174.459 174.600 0.020 0.000 1.342 43 S CA -1.558 56.650 58.200 0.012 0.000 1.005 43 S CB -0.287 62.923 63.200 0.016 0.000 0.909 43 S HN -0.069 8.246 8.310 0.007 0.000 0.555 44 P HA -0.103 4.339 4.420 0.037 0.000 0.221 44 P C 1.380 178.711 177.300 0.052 0.000 1.150 44 P CA 1.733 64.854 63.100 0.035 0.000 0.800 44 P CB 0.385 32.102 31.700 0.028 0.000 0.787 45 R N -1.796 118.731 120.500 0.045 0.000 2.094 45 R HA -0.292 4.080 4.340 0.054 0.000 0.239 45 R C 2.287 178.633 176.300 0.075 0.000 1.137 45 R CA 3.493 59.625 56.100 0.053 0.000 0.943 45 R CB -0.429 29.895 30.300 0.040 0.000 0.850 45 R HN -0.004 8.258 8.270 0.035 0.029 0.433 46 V N -0.946 119.011 119.914 0.072 0.000 2.407 46 V HA -0.366 3.816 4.120 0.103 0.000 0.248 46 V C 2.019 178.205 176.094 0.152 0.000 1.055 46 V CA 3.203 65.561 62.300 0.098 0.000 1.049 46 V CB -0.682 31.181 31.823 0.067 0.000 0.662 46 V HN -0.736 7.486 8.190 0.054 0.000 0.455 47 I N -0.730 119.916 120.570 0.127 0.000 2.091 47 I HA -0.575 3.688 4.170 0.155 0.000 0.239 47 I C 1.952 178.264 176.117 0.325 0.000 1.061 47 I CA 3.251 64.664 61.300 0.189 0.000 1.317 47 I CB -1.130 36.943 38.000 0.122 0.000 1.031 47 I HN -1.015 7.162 8.210 0.085 0.084 0.401 48 R N -0.948 119.687 120.500 0.226 0.000 2.115 48 R HA -0.400 4.078 4.340 0.231 0.000 0.239 48 R C 2.501 178.955 176.300 0.256 0.000 1.133 48 R CA 3.602 59.834 56.100 0.221 0.000 0.935 48 R CB -0.215 30.161 30.300 0.126 0.000 0.853 48 R HN -0.598 7.767 8.270 0.158 0.000 0.433 49 V N -1.629 118.402 119.914 0.194 0.000 2.469 49 V HA -0.414 3.774 4.120 0.112 0.000 0.251 49 V C 0.662 176.858 176.094 0.170 0.000 1.064 49 V CA 3.382 65.771 62.300 0.148 0.000 1.066 49 V CB -0.117 31.769 31.823 0.105 0.000 0.667 49 V HN -0.854 7.434 8.190 0.163 0.000 0.461 50 W N 0.262 121.591 121.300 0.050 0.000 2.329 50 W HA -0.471 4.143 4.660 -0.077 0.000 0.324 50 W C 1.298 177.768 176.519 -0.082 0.000 1.222 50 W CA 4.788 62.103 57.345 -0.050 0.000 1.270 50 W CB -0.001 29.406 29.460 -0.088 0.000 1.167 50 W HN -0.451 7.855 8.180 0.408 0.119 0.467 51 F N -2.940 117.217 119.950 0.345 0.000 2.091 51 F HA -0.644 3.838 4.527 -0.075 0.000 0.299 51 F C 2.094 177.844 175.800 -0.084 0.000 1.103 51 F CA 4.263 62.338 58.000 0.124 0.000 1.228 51 F CB -0.379 38.824 39.000 0.339 0.000 0.984 51 F HN -0.851 8.001 8.300 0.921 0.000 0.477 52 Q N -1.581 118.325 119.800 0.177 0.000 1.967 52 Q HA -0.498 3.900 4.340 0.096 0.000 0.210 52 Q C 2.225 178.186 176.000 -0.065 0.000 1.005 52 Q CA 3.284 59.125 55.803 0.063 0.000 0.862 52 Q CB -0.403 28.376 28.738 0.068 0.000 0.939 52 Q HN -0.572 7.865 8.270 0.279 0.000 0.417 53 N N -1.074 117.547 118.700 -0.133 0.000 2.060 53 N HA -0.426 4.238 4.740 -0.126 0.000 0.195 53 N C 2.166 177.501 175.510 -0.292 0.000 1.028 53 N CA 3.093 56.028 53.050 -0.193 0.000 0.861 53 N CB 0.010 38.365 38.487 -0.221 0.000 1.029 53 N HN -0.608 7.713 8.380 -0.099 0.000 0.428 54 K N -0.081 120.011 120.400 -0.512 0.000 2.034 54 K HA -0.376 3.579 4.320 -0.609 0.000 0.214 54 K C 2.103 178.490 176.600 -0.355 0.000 1.051 54 K CA 2.552 58.452 56.287 -0.645 0.000 0.931 54 K CB -0.290 31.481 32.500 -1.215 0.000 0.715 54 K HN -0.490 7.379 8.250 -0.634 0.000 0.446 55 R N -1.417 118.976 120.500 -0.178 0.000 2.094 55 R HA -0.344 4.054 4.340 0.097 0.000 0.239 55 R C 1.010 177.293 176.300 -0.029 0.000 1.137 55 R CA 3.178 59.281 56.100 0.004 0.000 0.943 55 R CB -0.400 29.944 30.300 0.074 0.000 0.850 55 R HN -0.580 7.586 8.270 -0.173 0.000 0.433 56 C N -3.214 116.052 119.300 -0.056 0.000 2.418 56 C HA -0.270 4.176 4.460 -0.023 0.000 0.280 56 C C 1.264 176.219 174.990 -0.059 0.000 1.223 56 C CA 2.494 61.485 59.018 -0.046 0.000 1.736 56 C CB 0.568 28.276 27.740 -0.053 0.000 2.056 56 C HN -0.596 7.592 8.230 -0.070 0.000 0.459 57 K N -2.121 118.222 120.400 -0.095 0.000 2.147 57 K HA -0.247 4.033 4.320 -0.068 0.000 0.205 57 K C 0.225 176.776 176.600 -0.082 0.000 1.049 57 K CA 1.309 57.540 56.287 -0.092 0.000 0.936 57 K CB -0.321 32.102 32.500 -0.128 0.000 0.722 57 K HN -0.780 7.396 8.250 -0.124 0.000 0.446 58 D N 0.669 121.012 120.400 -0.096 0.000 2.356 58 D HA -0.207 4.396 4.640 -0.062 0.000 0.272 58 D C -0.793 175.505 176.300 -0.004 0.000 1.337 58 D CA 1.731 55.702 54.000 -0.050 0.000 0.970 58 D CB -0.396 40.392 40.800 -0.019 0.000 1.092 58 D HN -0.104 8.066 8.370 -0.128 0.124 0.516 59 K N 4.210 124.607 120.400 -0.005 0.000 3.108 59 K HA -0.006 4.324 4.320 0.016 0.000 0.270 59 K C 0.550 177.151 176.600 0.002 0.000 2.640 59 K CA 1.154 57.443 56.287 0.004 0.000 1.551 59 K CB 0.619 33.117 32.500 -0.003 0.000 2.885 59 K HN -0.247 7.994 8.250 -0.015 0.000 0.433 60 K N 0.938 121.334 120.400 -0.007 0.000 2.444 60 K HA -0.017 4.302 4.320 -0.001 0.000 0.193 60 K C 0.367 176.963 176.600 -0.007 0.000 1.024 60 K CA 0.389 56.673 56.287 -0.005 0.000 1.077 60 K CB 0.257 32.751 32.500 -0.009 0.000 0.833 60 K HN 0.130 8.372 8.250 -0.013 0.000 0.517 61 R N -1.715 118.779 120.500 -0.010 0.000 2.586 61 R HA 0.207 4.541 4.340 -0.010 0.000 0.306 61 R C -0.990 175.311 176.300 0.001 0.000 1.079 61 R CA -1.269 54.825 56.100 -0.010 0.000 1.083 61 R CB -0.587 29.698 30.300 -0.025 0.000 1.306 61 R HN 0.029 8.223 8.270 -0.011 0.069 0.567 62 S N 0.992 116.697 115.700 0.008 0.000 2.465 62 S HA -0.148 4.338 4.470 0.027 0.000 0.307 62 S C -0.444 174.165 174.600 0.016 0.000 1.187 62 S CA 0.676 58.887 58.200 0.018 0.000 1.141 62 S CB -0.119 63.092 63.200 0.019 0.000 1.108 62 S HN -0.094 8.138 8.310 0.006 0.082 0.525 63 I N 7.060 127.641 120.570 0.018 0.000 2.494 63 I HA -0.047 4.129 4.170 0.010 0.000 0.289 63 I C -0.197 175.931 176.117 0.018 0.000 1.106 63 I CA 0.416 61.725 61.300 0.016 0.000 1.369 63 I CB -1.358 36.653 38.000 0.018 0.000 1.410 63 I HN 0.365 8.588 8.210 0.023 0.000 0.523 64 M N 8.839 128.448 119.600 0.014 0.000 2.274 64 M HA 0.023 4.513 4.480 0.016 0.000 0.214 64 M C -0.150 176.157 176.300 0.011 0.000 1.526 64 M CA 0.915 56.223 55.300 0.014 0.000 1.043 64 M CB 1.422 34.030 32.600 0.013 0.000 1.505 64 M HN 0.504 8.800 8.290 0.011 0.000 0.561 65 M N -0.211 119.394 119.600 0.008 0.000 3.402 65 M HA 0.304 4.788 4.480 0.007 0.000 0.372 65 M C -0.772 175.530 176.300 0.004 0.000 1.610 65 M CA 0.306 55.610 55.300 0.006 0.000 0.650 65 M CB 0.566 33.169 32.600 0.006 0.000 1.421 65 M HN -0.222 8.073 8.290 0.008 0.000 0.493 66 K N 0.000 120.403 120.400 0.004 0.000 2.780 66 K HA 0.000 4.321 4.320 0.002 0.000 0.191 66 K CA 0.000 56.288 56.287 0.002 0.000 0.838 66 K CB 0.000 32.501 32.500 0.002 0.000 1.064 66 K HN 0.000 8.253 8.250 0.006 0.000 0.543