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 2p0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSFRVKPCVV CKVAPRDWRV KNRHLRIYNM CKTCFNNSIK SGDDTYHGHV DATA SEQUENCE DWLMYTDAKE FSST 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 3.872 3.960 -0.147 0.000 0.244 1 G C 0.000 174.522 174.900 -0.629 0.000 0.946 1 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 2 S N 0.966 116.343 115.700 -0.538 0.000 2.608 2 S HA 0.578 4.436 4.470 -1.020 0.000 0.261 2 S C -1.305 172.828 174.600 -0.779 0.000 1.314 2 S CA 0.691 58.444 58.200 -0.746 0.000 0.992 2 S CB 1.043 64.061 63.200 -0.304 0.000 0.935 2 S HN 0.091 8.226 8.310 -0.293 0.000 0.564 3 F N -0.027 119.938 119.950 0.024 0.000 3.180 3 F HA 0.470 5.009 4.527 0.020 0.000 0.181 3 F C 0.522 176.342 175.800 0.033 0.000 1.611 3 F CA -0.550 57.465 58.000 0.025 0.000 0.961 3 F CB 0.423 39.438 39.000 0.026 0.000 1.911 3 F HN 0.041 8.090 8.300 -0.418 0.000 0.253 4 R N 0.263 120.945 120.500 0.302 0.000 2.397 4 R HA 0.119 4.535 4.340 0.126 0.000 0.241 4 R C -0.724 175.674 176.300 0.162 0.000 0.914 4 R CA -0.322 55.881 56.100 0.172 0.000 1.071 4 R CB 0.358 30.744 30.300 0.142 0.000 1.116 4 R HN 0.033 8.550 8.270 0.411 0.000 0.524 5 V N -1.723 118.315 119.914 0.207 0.000 3.566 5 V HA -0.030 4.214 4.120 0.207 0.000 0.301 5 V C -1.270 174.900 176.094 0.127 0.000 1.105 5 V CA 0.452 62.865 62.300 0.188 0.000 1.142 5 V CB 1.113 33.062 31.823 0.211 0.000 1.107 5 V HN -0.364 7.929 8.190 0.275 0.062 0.481 6 K N 1.827 122.306 120.400 0.132 0.000 2.664 6 K HA 0.460 4.828 4.320 0.081 0.000 0.234 6 K C -2.434 174.236 176.600 0.117 0.000 0.980 6 K CA -2.780 53.571 56.287 0.107 0.000 0.996 6 K CB 1.058 33.623 32.500 0.108 0.000 1.190 6 K HN 0.211 8.558 8.250 0.162 0.000 0.479 7 P HA 0.192 4.850 4.420 0.114 -0.169 0.276 7 P C -0.227 177.121 177.300 0.081 0.000 1.261 7 P CA -1.202 61.952 63.100 0.090 0.000 0.800 7 P CB 0.958 32.694 31.700 0.060 0.000 1.066 8 C N 0.578 119.925 119.300 0.078 0.000 2.801 8 C HA -0.135 4.369 4.460 0.074 0.000 0.376 8 C C 1.376 176.383 174.990 0.028 0.000 1.323 8 C CA -0.071 58.983 59.018 0.060 0.000 2.170 8 C CB 1.206 28.979 27.740 0.054 0.000 2.650 8 C HN 0.081 8.256 8.230 0.085 0.106 0.736 9 V N -1.246 118.667 119.914 -0.001 0.000 3.350 9 V HA 0.237 4.352 4.120 -0.009 0.000 0.246 9 V C 0.193 176.261 176.094 -0.043 0.000 1.363 9 V CA 2.425 64.711 62.300 -0.024 0.000 1.162 9 V CB 0.270 32.068 31.823 -0.041 0.000 0.947 9 V HN 0.302 8.487 8.190 -0.009 0.000 0.454 10 V N -0.025 119.852 119.914 -0.062 0.000 2.867 10 V HA -0.274 3.800 4.120 -0.076 0.000 0.260 10 V C 0.857 176.934 176.094 -0.029 0.000 1.099 10 V CA 3.026 65.288 62.300 -0.063 0.000 1.122 10 V CB -0.290 31.490 31.823 -0.072 0.000 0.708 10 V HN -0.167 7.984 8.190 -0.064 0.000 0.490 11 C N -4.180 115.112 119.300 -0.013 0.000 3.480 11 C HA 0.176 4.631 4.460 -0.007 0.000 0.480 11 C C -0.453 174.537 174.990 0.000 0.000 1.410 11 C CA -0.284 58.732 59.018 -0.003 0.000 2.172 11 C CB 1.344 29.088 27.740 0.006 0.000 3.162 11 C HN -0.223 7.950 8.230 -0.010 0.050 0.635 12 K N -3.027 117.375 120.400 0.003 0.000 3.377 12 K HA -0.440 4.047 4.320 0.010 -0.162 0.314 12 K C -0.472 176.133 176.600 0.009 0.000 1.246 12 K CA 2.059 58.349 56.287 0.006 0.000 0.961 12 K CB -2.515 29.984 32.500 -0.002 0.000 1.233 12 K HN 0.208 8.460 8.250 0.003 0.000 0.428 13 V N -7.715 112.206 119.914 0.012 0.000 3.578 13 V HA 0.048 4.175 4.120 0.012 0.000 0.290 13 V C -0.588 175.521 176.094 0.025 0.000 1.376 13 V CA -0.049 62.260 62.300 0.014 0.000 1.083 13 V CB 0.655 32.484 31.823 0.011 0.000 0.911 13 V HN -0.267 7.779 8.190 0.012 0.151 0.433 14 A N 0.207 123.047 122.820 0.033 0.000 2.498 14 A HA 0.543 4.895 4.320 0.054 0.000 0.298 14 A C -2.448 175.176 177.584 0.068 0.000 1.075 14 A CA -2.055 50.012 52.037 0.050 0.000 0.714 14 A CB 1.428 20.453 19.000 0.042 0.000 1.299 14 A HN -0.563 7.547 8.150 0.029 0.058 0.407 15 P HA -0.044 4.439 4.420 0.106 0.000 0.211 15 P C -0.988 176.399 177.300 0.145 0.000 1.191 15 P CA 0.981 64.157 63.100 0.127 0.000 0.909 15 P CB 0.736 32.540 31.700 0.172 0.000 0.770 16 R N -3.671 116.928 120.500 0.165 0.000 5.678 16 R HA -0.021 4.391 4.340 0.121 0.000 0.285 16 R C -1.955 174.437 176.300 0.153 0.000 0.863 16 R CA -0.226 55.971 56.100 0.162 0.000 1.511 16 R CB 1.428 31.847 30.300 0.199 0.000 1.268 16 R HN -0.451 7.926 8.270 0.178 0.000 0.675 17 D N 4.814 125.223 120.400 0.015 0.000 2.631 17 D HA -0.255 4.032 4.640 -0.588 0.000 0.225 17 D C -1.073 175.239 176.300 0.020 0.000 1.189 17 D CA 0.979 54.859 54.000 -0.199 0.000 0.871 17 D CB 0.312 41.024 40.800 -0.147 0.000 1.224 17 D HN 0.162 8.540 8.370 0.014 0.000 0.510 18 W N -5.676 115.732 121.300 0.181 0.000 3.083 18 W HA 0.785 5.552 4.660 -0.046 -0.134 0.333 18 W C -1.455 175.107 176.519 0.072 0.000 1.217 18 W CA -2.367 55.018 57.345 0.067 0.000 1.170 18 W CB 3.113 32.597 29.460 0.039 0.000 1.437 18 W HN -0.239 7.196 8.180 -1.242 0.000 0.557 19 R N -1.209 119.526 120.500 0.393 0.000 2.817 19 R HA 0.423 5.010 4.340 0.411 0.000 0.268 19 R C -2.170 174.266 176.300 0.226 0.000 1.027 19 R CA -1.527 54.760 56.100 0.311 0.000 0.928 19 R CB 4.538 34.956 30.300 0.196 0.000 1.228 19 R HN 0.852 9.170 8.270 0.277 0.118 0.469 20 V N 1.906 121.925 119.914 0.175 0.000 2.417 20 V HA 0.376 4.666 4.120 0.107 -0.107 0.291 20 V C -1.290 174.852 176.094 0.080 0.000 1.024 20 V CA -0.680 61.686 62.300 0.110 0.000 0.861 20 V CB 1.190 33.063 31.823 0.084 0.000 0.985 20 V HN 0.279 8.582 8.190 0.187 0.000 0.436 21 K N 7.701 128.146 120.400 0.075 0.000 2.473 21 K HA 0.197 4.539 4.320 0.037 0.000 0.246 21 K C -1.160 175.400 176.600 -0.066 0.000 1.011 21 K CA -1.678 54.636 56.287 0.045 0.000 0.984 21 K CB 1.375 33.933 32.500 0.097 0.000 1.250 21 K HN 1.085 9.271 8.250 0.101 0.125 0.454 22 N N 7.359 126.001 118.700 -0.098 0.000 2.688 22 N HA -0.382 4.285 4.740 -0.122 0.000 0.305 22 N C -0.703 174.557 175.510 -0.418 0.000 1.206 22 N CA 1.162 54.094 53.050 -0.197 0.000 0.738 22 N CB 0.088 38.461 38.487 -0.189 0.000 0.999 22 N HN 0.908 9.264 8.380 -0.041 0.000 0.559 23 R N -4.624 115.747 120.500 -0.215 0.000 3.943 23 R HA -0.348 3.971 4.340 -0.036 0.000 0.459 23 R C -0.671 175.665 176.300 0.061 0.000 0.939 23 R CA 1.595 57.614 56.100 -0.134 0.000 1.515 23 R CB -2.418 27.779 30.300 -0.171 0.000 2.164 23 R HN 0.472 8.673 8.270 -0.116 0.000 0.516 24 H N -3.176 115.928 119.070 0.057 0.000 2.567 24 H HA 0.653 5.399 4.556 0.106 -0.127 0.345 24 H C -0.656 174.717 175.328 0.075 0.000 1.169 24 H CA -2.564 53.532 56.048 0.081 0.000 1.227 24 H CB 2.159 31.964 29.762 0.073 0.000 1.607 24 H HN -0.011 7.826 8.280 -0.270 0.281 0.534 25 L N -0.060 121.314 121.223 0.252 0.000 2.307 25 L HA 0.382 4.797 4.340 0.125 0.000 0.284 25 L C -1.164 175.803 176.870 0.163 0.000 1.023 25 L CA -1.126 53.814 54.840 0.167 0.000 0.810 25 L CB 1.573 43.702 42.059 0.116 0.000 1.231 25 L HN 0.772 9.075 8.230 0.316 0.116 0.423 26 R N 4.181 124.737 120.500 0.094 0.000 2.387 26 R HA 0.736 5.276 4.340 -0.018 -0.210 0.314 26 R C -1.503 174.733 176.300 -0.107 0.000 0.958 26 R CA -1.280 54.802 56.100 -0.030 0.000 0.846 26 R CB 2.709 32.952 30.300 -0.096 0.000 1.147 26 R HN 0.995 9.219 8.270 0.108 0.111 0.447 27 I N 4.784 125.279 120.570 -0.124 0.000 2.822 27 I HA 0.406 4.704 4.170 0.031 -0.110 0.312 27 I C -1.322 174.603 176.117 -0.321 0.000 1.011 27 I CA -1.839 59.417 61.300 -0.073 0.000 1.105 27 I CB 4.353 42.441 38.000 0.147 0.000 1.291 27 I HN 0.858 8.906 8.210 -0.085 0.111 0.474 28 Y N 1.488 121.845 120.300 0.094 0.000 2.598 28 Y HA 0.206 4.752 4.550 -0.007 0.000 0.340 28 Y C -1.164 174.761 175.900 0.043 0.000 1.038 28 Y CA -0.975 57.127 58.100 0.003 0.000 1.100 28 Y CB 2.929 41.317 38.460 -0.120 0.000 1.281 28 Y HN -0.054 8.311 8.280 0.141 0.000 0.488 29 N N -2.287 116.540 118.700 0.212 0.000 2.422 29 N HA -0.091 4.792 4.740 0.239 0.000 0.181 29 N C -1.318 174.310 175.510 0.196 0.000 1.080 29 N CA 0.636 53.809 53.050 0.205 0.000 0.893 29 N CB 1.574 40.171 38.487 0.183 0.000 0.973 29 N HN -0.094 8.407 8.380 0.201 0.000 0.456 30 M N -3.803 115.908 119.600 0.184 0.000 2.378 30 M HA 0.201 4.757 4.480 0.127 0.000 0.289 30 M C -1.080 175.290 176.300 0.117 0.000 1.136 30 M CA -1.058 54.335 55.300 0.154 0.000 0.917 30 M CB 3.859 36.579 32.600 0.199 0.000 1.669 30 M HN -0.734 7.626 8.290 0.191 0.045 0.461 31 C N 2.713 122.066 119.300 0.089 0.000 2.820 31 C HA -0.075 4.656 4.460 0.019 -0.260 0.359 31 C C 1.641 176.666 174.990 0.059 0.000 1.357 31 C CA -0.653 58.391 59.018 0.044 0.000 2.197 31 C CB 0.083 27.842 27.740 0.032 0.000 2.569 31 C HN 0.422 8.703 8.230 0.085 0.000 0.753 32 K N 0.836 121.235 120.400 -0.003 0.000 2.063 32 K HA -0.408 3.965 4.320 0.088 0.000 0.208 32 K C 1.988 178.652 176.600 0.107 0.000 1.048 32 K CA 4.280 60.597 56.287 0.049 0.000 0.928 32 K CB -0.462 32.016 32.500 -0.036 0.000 0.713 32 K HN 0.290 8.509 8.250 -0.053 0.000 0.442 33 T N 1.096 115.676 114.554 0.043 0.000 2.612 33 T HA -0.277 4.076 4.350 0.003 0.000 0.259 33 T C 1.792 176.503 174.700 0.018 0.000 1.065 33 T CA 4.367 66.478 62.100 0.018 0.000 1.167 33 T CB -0.249 68.621 68.868 0.005 0.000 0.863 33 T HN -0.049 8.197 8.240 0.022 0.006 0.407 34 C N -0.166 119.155 119.300 0.035 0.000 2.410 34 C HA -0.304 4.158 4.460 0.002 0.000 0.281 34 C C 1.905 176.931 174.990 0.059 0.000 1.318 34 C CA 1.933 60.970 59.018 0.032 0.000 1.776 34 C CB -2.633 25.128 27.740 0.035 0.000 1.942 34 C HN 0.300 8.552 8.230 0.037 0.000 0.508 35 F N 3.214 123.135 119.950 -0.049 0.000 2.069 35 F HA -0.498 4.005 4.527 -0.039 0.000 0.298 35 F C 1.266 177.027 175.800 -0.064 0.000 1.113 35 F CA 2.851 60.808 58.000 -0.071 0.000 1.214 35 F CB -0.325 38.581 39.000 -0.157 0.000 0.978 35 F HN 0.437 8.644 8.300 0.201 0.213 0.474 36 N N -0.846 117.574 118.700 -0.467 0.000 2.142 36 N HA -0.413 3.802 4.740 -0.875 0.000 0.186 36 N C 2.180 177.498 175.510 -0.319 0.000 1.023 36 N CA 3.771 56.503 53.050 -0.529 0.000 0.852 36 N CB -0.117 38.222 38.487 -0.246 0.000 0.998 36 N HN -0.304 8.009 8.380 -0.112 0.000 0.424 37 N N 0.009 118.605 118.700 -0.173 0.000 2.244 37 N HA -0.251 4.430 4.740 -0.098 0.000 0.183 37 N C 1.736 177.199 175.510 -0.079 0.000 1.016 37 N CA 2.697 55.688 53.050 -0.099 0.000 0.866 37 N CB 0.191 38.649 38.487 -0.049 0.000 0.980 37 N HN 0.088 8.312 8.380 -0.131 0.077 0.430 38 S N 0.960 116.617 115.700 -0.072 0.000 2.400 38 S HA -0.258 4.322 4.470 0.106 -0.047 0.232 38 S C 1.884 176.458 174.600 -0.043 0.000 1.025 38 S CA 3.875 62.090 58.200 0.025 0.000 0.993 38 S CB -0.475 62.797 63.200 0.120 0.000 0.808 38 S HN 0.776 8.781 8.310 -0.099 0.245 0.478 39 I N 0.631 121.089 120.570 -0.186 0.000 2.394 39 I HA -0.277 3.800 4.170 -0.155 0.000 0.251 39 I C 1.876 177.926 176.117 -0.110 0.000 1.136 39 I CA 1.088 62.277 61.300 -0.185 0.000 1.425 39 I CB -1.635 36.195 38.000 -0.284 0.000 1.079 39 I HN -0.499 7.389 8.210 -0.288 0.149 0.425 40 K N 0.563 120.906 120.400 -0.094 0.000 1.991 40 K HA -0.186 4.098 4.320 -0.060 0.000 0.208 40 K C 2.147 178.734 176.600 -0.021 0.000 1.038 40 K CA 2.873 59.126 56.287 -0.057 0.000 0.943 40 K CB 0.112 32.579 32.500 -0.055 0.000 0.736 40 K HN -0.261 7.761 8.250 -0.114 0.160 0.440 41 S N -2.312 113.391 115.700 0.004 0.000 2.345 41 S HA -0.142 4.349 4.470 0.036 0.000 0.220 41 S C 1.882 176.542 174.600 0.100 0.000 1.031 41 S CA 3.200 61.429 58.200 0.050 0.000 0.996 41 S CB 0.244 63.480 63.200 0.060 0.000 0.882 41 S HN 0.371 8.576 8.310 -0.009 0.099 0.445 42 G N -1.039 107.846 108.800 0.142 0.000 2.404 42 G HA2 -0.185 3.939 3.960 0.273 0.000 0.215 42 G HA3 -0.185 3.937 3.960 0.238 -0.020 0.215 42 G C 0.633 175.534 174.900 0.001 0.000 1.174 42 G CA 0.570 45.774 45.100 0.173 0.000 0.780 42 G HN -0.611 7.656 8.290 0.112 0.090 0.537 43 D N 0.900 121.282 120.400 -0.030 0.000 3.877 43 D HA -0.364 4.426 4.640 -0.080 -0.198 0.210 43 D C -0.418 175.809 176.300 -0.123 0.000 1.449 43 D CA 2.650 56.606 54.000 -0.073 0.000 2.322 43 D CB -0.512 40.253 40.800 -0.058 0.000 1.269 43 D HN 0.759 8.892 8.370 -0.022 0.224 0.404 44 D N -0.727 119.579 120.400 -0.158 0.000 3.407 44 D HA 0.188 4.603 4.640 -0.376 0.000 0.291 44 D C -1.458 174.654 176.300 -0.314 0.000 1.309 44 D CA 0.590 54.417 54.000 -0.287 0.000 0.747 44 D CB 1.384 42.044 40.800 -0.232 0.000 1.343 44 D HN 0.430 8.604 8.370 -0.129 0.118 0.631 45 T N -2.624 111.799 114.554 -0.220 0.000 2.739 45 T HA 0.226 4.618 4.350 0.070 0.000 0.303 45 T C -1.402 173.263 174.700 -0.058 0.000 1.389 45 T CA -1.337 60.608 62.100 -0.259 0.000 1.001 45 T CB 2.278 70.566 68.868 -0.967 0.000 1.436 45 T HN -0.936 7.221 8.240 -0.139 0.000 0.500 46 Y N -4.863 115.630 120.300 0.322 0.000 4.860 46 Y HA -0.328 4.350 4.550 0.213 0.000 0.229 46 Y C -1.266 174.741 175.900 0.178 0.000 0.996 46 Y CA 0.820 59.053 58.100 0.222 0.000 1.957 46 Y CB -2.340 36.227 38.460 0.178 0.000 1.564 46 Y HN 0.112 8.150 8.280 -0.404 0.000 0.553 47 H N -2.007 117.135 119.070 0.120 0.000 3.160 47 H HA -0.093 4.516 4.556 0.089 0.000 0.257 47 H C -0.324 174.959 175.328 -0.076 0.000 1.140 47 H CA -0.523 55.554 56.048 0.049 0.000 1.492 47 H CB -1.526 28.249 29.762 0.021 0.000 1.529 47 H HN -0.387 8.212 8.280 0.771 0.144 0.490 48 G N 3.057 111.662 108.800 -0.325 0.000 2.667 48 G HA2 0.234 3.889 3.960 -0.508 0.000 0.294 48 G HA3 0.234 3.017 3.960 -1.962 0.000 0.294 48 G C -3.189 171.400 174.900 -0.517 0.000 1.467 48 G CA 0.411 45.001 45.100 -0.850 0.000 0.852 48 G HN -0.393 7.823 8.290 -0.124 0.000 0.521 49 H N -1.890 116.779 119.070 -0.668 0.000 2.985 49 H HA 0.719 5.181 4.556 -0.272 -0.069 0.360 49 H C -2.692 172.506 175.328 -0.216 0.000 1.221 49 H CA -3.074 52.770 56.048 -0.340 0.000 1.121 49 H CB 3.100 32.706 29.762 -0.260 0.000 1.854 49 H HN -0.106 8.337 8.280 0.272 0.000 0.551 50 V N 0.374 120.206 119.914 -0.137 0.000 2.540 50 V HA 0.239 4.355 4.120 -0.156 -0.089 0.302 50 V C -1.649 174.371 176.094 -0.124 0.000 1.035 50 V CA -1.067 61.166 62.300 -0.112 0.000 0.873 50 V CB 3.797 35.631 31.823 0.020 0.000 0.992 50 V HN 0.138 8.164 8.190 -0.096 0.107 0.428 51 D N 8.409 128.713 120.400 -0.161 0.000 2.278 51 D HA 0.772 5.651 4.640 0.011 -0.232 0.245 51 D C -1.385 174.875 176.300 -0.066 0.000 1.052 51 D CA -1.566 52.392 54.000 -0.071 0.000 0.834 51 D CB 2.011 42.754 40.800 -0.093 0.000 1.194 51 D HN -0.145 8.096 8.370 -0.215 0.000 0.481 52 W N 2.528 123.798 121.300 -0.050 0.000 2.478 52 W HA 0.561 5.333 4.660 -0.076 -0.158 0.318 52 W C -1.469 174.998 176.519 -0.087 0.000 1.062 52 W CA -0.828 56.481 57.345 -0.059 0.000 1.210 52 W CB 3.597 33.039 29.460 -0.030 0.000 1.325 52 W HN 1.173 9.382 8.180 0.268 0.131 0.496 53 L N 4.695 126.007 121.223 0.149 0.000 2.334 53 L HA 0.440 4.715 4.340 -0.107 0.000 0.270 53 L C 1.460 178.467 176.870 0.228 0.000 1.018 53 L CA -2.066 52.746 54.840 -0.046 0.000 0.811 53 L CB 2.650 44.502 42.059 -0.345 0.000 1.271 53 L HN 1.111 9.313 8.230 0.130 0.106 0.443 54 M N 1.576 121.335 119.600 0.265 0.000 2.814 54 M HA -0.106 4.443 4.480 0.115 0.000 0.203 54 M C -1.000 175.411 176.300 0.185 0.000 1.193 54 M CA 2.536 57.954 55.300 0.197 0.000 1.040 54 M CB -1.693 31.033 32.600 0.210 0.000 1.796 54 M HN 0.335 8.839 8.290 0.357 0.000 0.454 55 Y N -1.655 118.700 120.300 0.091 0.000 2.525 55 Y HA 0.196 4.781 4.550 0.059 0.000 0.300 55 Y C -1.283 174.651 175.900 0.057 0.000 0.988 55 Y CA 1.312 59.447 58.100 0.059 0.000 0.937 55 Y CB 1.533 40.011 38.460 0.030 0.000 1.400 55 Y HN 0.289 8.538 8.280 0.243 0.176 0.572 56 T N 0.589 115.257 114.554 0.189 0.000 2.864 56 T HA 0.173 4.569 4.350 0.075 0.000 0.299 56 T C -2.355 172.277 174.700 -0.114 0.000 1.166 56 T CA -0.840 61.291 62.100 0.051 0.000 1.007 56 T CB 3.604 72.475 68.868 0.004 0.000 1.219 56 T HN -0.596 7.745 8.240 0.168 0.000 0.506 57 D N 0.932 121.138 120.400 -0.323 0.000 2.198 57 D HA 0.386 4.489 4.640 -0.895 0.000 0.247 57 D C -1.337 174.686 176.300 -0.461 0.000 1.010 57 D CA -1.255 52.296 54.000 -0.748 0.000 0.880 57 D CB 2.588 42.635 40.800 -1.256 0.000 1.209 57 D HN 0.152 8.389 8.370 -0.223 0.000 0.451 58 A N 3.034 125.593 122.820 -0.435 0.000 2.515 58 A HA 0.389 4.569 4.320 -0.232 0.000 0.296 58 A C -2.341 175.106 177.584 -0.229 0.000 1.094 58 A CA -0.760 51.115 52.037 -0.270 0.000 0.718 58 A CB 3.344 22.218 19.000 -0.209 0.000 1.307 58 A HN 0.648 8.486 8.150 -0.520 0.000 0.408 59 K N -0.809 119.508 120.400 -0.138 0.000 2.371 59 K HA 0.275 4.577 4.320 -0.030 0.000 0.251 59 K C -0.715 175.880 176.600 -0.008 0.000 0.934 59 K CA -0.338 55.933 56.287 -0.027 0.000 0.798 59 K CB 2.640 35.160 32.500 0.033 0.000 1.204 59 K HN 0.173 8.348 8.250 -0.125 0.000 0.427 60 E N 3.373 123.560 120.200 -0.021 0.000 3.117 60 E HA 0.368 4.744 4.350 0.042 0.000 0.262 60 E C -2.096 174.562 176.600 0.097 0.000 1.202 60 E CA -0.919 55.452 56.400 -0.048 0.000 0.853 60 E CB -0.109 29.388 29.700 -0.339 0.000 1.426 60 E HN 0.163 8.505 8.360 -0.031 0.000 0.387 61 F N 2.853 122.810 119.950 0.011 0.000 2.491 61 F HA -0.029 4.523 4.527 0.042 0.000 0.223 61 F C 0.673 176.445 175.800 -0.047 0.000 1.222 61 F CA 0.998 58.994 58.000 -0.007 0.000 0.954 61 F CB 0.502 39.472 39.000 -0.049 0.000 1.085 61 F HN -0.105 8.455 8.300 0.433 0.000 0.641 62 S N 0.356 116.164 115.700 0.179 0.000 2.946 62 S HA -0.175 4.328 4.470 0.056 0.000 0.349 62 S C -0.024 174.644 174.600 0.114 0.000 1.189 62 S CA 1.197 59.455 58.200 0.097 0.000 1.285 62 S CB 0.197 63.451 63.200 0.091 0.000 1.010 62 S HN 0.012 8.492 8.310 0.283 0.000 0.538 63 S N 6.122 121.902 115.700 0.134 0.000 2.591 63 S HA 0.160 4.690 4.470 0.101 0.000 0.235 63 S C -0.527 174.136 174.600 0.105 0.000 1.074 63 S CA 0.568 58.840 58.200 0.119 0.000 0.925 63 S CB 0.919 64.199 63.200 0.134 0.000 0.818 63 S HN 0.009 8.418 8.310 0.165 0.000 0.535 64 T N 0.000 114.630 114.554 0.127 0.000 3.816 64 T HA 0.000 4.402 4.350 0.086 0.000 0.228 64 T CA 0.000 62.153 62.100 0.088 0.000 1.349 64 T CB 0.000 68.912 68.868 0.073 0.000 0.612 64 T HN 0.000 8.348 8.240 0.181 0.000 0.658