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 2ct1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRTH SGEKPYECYI CHARFTQSGT MKMHILQKHT ENVAKFHCPH DATA SEQUENCE CDTVIARKSD LGVHLRKQHS YSGPSSG 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 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N 1.609 117.307 115.700 -0.002 0.000 2.481 2 S HA 0.379 4.847 4.470 -0.002 0.000 0.262 2 S C -0.593 174.006 174.600 -0.002 0.000 1.061 2 S CA -0.442 57.757 58.200 -0.002 0.000 1.039 2 S CB 1.160 64.359 63.200 -0.002 0.000 1.170 2 S HN 0.699 9.008 8.310 -0.002 0.000 0.437 3 S N 2.047 117.745 115.700 -0.002 0.000 2.732 3 S HA 0.928 5.397 4.470 -0.002 0.000 0.293 3 S C -1.355 173.243 174.600 -0.002 0.000 1.159 3 S CA -1.416 56.782 58.200 -0.002 0.000 0.847 3 S CB 2.502 65.701 63.200 -0.003 0.000 1.169 3 S HN 0.540 8.849 8.310 -0.002 0.000 0.501 4 G N 1.990 110.789 108.800 -0.002 0.000 1.959 4 G HA2 0.072 4.030 3.960 -0.003 0.000 0.289 4 G HA3 0.072 4.031 3.960 -0.002 0.000 0.289 4 G C -2.306 172.593 174.900 -0.002 0.000 1.705 4 G CA 0.709 45.808 45.100 -0.002 0.000 0.913 4 G HN 0.371 8.660 8.290 -0.003 0.000 0.686 5 S N 1.686 117.384 115.700 -0.003 0.000 2.543 5 S HA 0.108 4.577 4.470 -0.002 0.000 0.271 5 S C -0.776 173.823 174.600 -0.002 0.000 1.148 5 S CA -0.831 57.367 58.200 -0.002 0.000 0.914 5 S CB 2.048 65.246 63.200 -0.003 0.000 1.096 5 S HN -0.247 8.062 8.310 -0.003 0.000 0.471 6 S N 2.027 117.726 115.700 -0.002 0.000 2.568 6 S HA 0.325 4.793 4.470 -0.002 0.000 0.302 6 S C -0.661 173.939 174.600 -0.001 0.000 1.082 6 S CA -0.088 58.111 58.200 -0.001 0.000 1.009 6 S CB 1.362 64.561 63.200 -0.000 0.000 1.069 6 S HN 0.246 8.555 8.310 -0.001 0.000 0.500 7 G N 1.885 110.685 108.800 -0.000 0.000 3.411 7 G HA2 0.049 4.011 3.960 0.003 0.000 0.298 7 G HA3 0.049 4.009 3.960 -0.001 0.000 0.298 7 G C -1.718 173.183 174.900 0.002 0.000 3.379 7 G CA 0.721 45.821 45.100 0.001 0.000 0.608 7 G HN 0.200 8.490 8.290 -0.001 0.000 0.292 8 R N 1.908 122.412 120.500 0.007 0.000 2.518 8 R HA 0.267 4.611 4.340 0.007 0.000 0.296 8 R C -1.152 175.164 176.300 0.027 0.000 1.080 8 R CA -0.446 55.661 56.100 0.012 0.000 0.922 8 R CB 0.777 31.082 30.300 0.009 0.000 1.184 8 R HN -0.287 7.987 8.270 0.008 0.000 0.445 9 T N 5.275 119.852 114.554 0.039 0.000 2.881 9 T HA 0.344 4.725 4.350 0.053 0.000 0.290 9 T C -0.731 174.044 174.700 0.125 0.000 1.000 9 T CA 0.248 62.383 62.100 0.059 0.000 0.978 9 T CB 1.108 69.999 68.868 0.037 0.000 0.997 9 T HN 0.060 8.318 8.240 0.030 0.000 0.443 10 H N 5.560 124.623 119.070 -0.012 0.000 3.179 10 H HA 0.117 4.664 4.556 -0.015 0.000 0.331 10 H C -1.322 173.997 175.328 -0.014 0.000 1.013 10 H CA -0.451 55.588 56.048 -0.015 0.000 1.430 10 H CB 1.442 31.194 29.762 -0.018 0.000 1.895 10 H HN -0.083 8.259 8.280 0.103 0.000 0.468 11 S N 4.440 119.976 115.700 -0.273 0.000 2.546 11 S HA -0.058 4.312 4.470 -0.166 0.000 0.290 11 S C -0.261 174.061 174.600 -0.462 0.000 1.290 11 S CA 0.019 58.051 58.200 -0.280 0.000 1.069 11 S CB 0.621 63.724 63.200 -0.161 0.000 0.846 11 S HN 0.155 8.415 8.310 -0.085 0.000 0.495 12 G N 2.097 110.742 108.800 -0.259 0.000 3.444 12 G HA2 -0.204 3.675 3.960 -0.135 0.000 0.685 12 G HA3 -0.204 3.595 3.960 -0.269 0.000 0.685 12 G C -1.520 173.294 174.900 -0.143 0.000 1.145 12 G CA -0.639 44.336 45.100 -0.209 0.000 0.973 12 G HN 0.099 8.286 8.290 -0.171 0.000 0.525 13 E N 1.047 121.205 120.200 -0.070 0.000 2.166 13 E HA 0.229 4.563 4.350 -0.026 0.000 0.275 13 E C -1.124 175.476 176.600 0.001 0.000 0.941 13 E CA -1.332 55.052 56.400 -0.028 0.000 0.784 13 E CB 0.998 30.690 29.700 -0.014 0.000 1.115 13 E HN 0.183 8.506 8.360 -0.061 0.000 0.399 14 K N 3.165 123.577 120.400 0.020 0.000 2.731 14 K HA 0.373 4.747 4.320 0.090 0.000 0.257 14 K C -1.822 174.814 176.600 0.061 0.000 1.032 14 K CA -2.425 53.900 56.287 0.064 0.000 0.983 14 K CB 1.502 34.034 32.500 0.054 0.000 1.248 14 K HN 0.226 8.485 8.250 0.014 0.000 0.484 15 P HA -0.047 4.312 4.420 -0.101 0.000 0.239 15 P C -1.134 175.994 177.300 -0.286 0.000 1.184 15 P CA 0.846 63.878 63.100 -0.113 0.000 0.760 15 P CB 0.218 31.829 31.700 -0.148 0.000 0.884 16 Y N -1.977 118.374 120.300 0.086 0.000 2.576 16 Y HA 0.171 4.778 4.550 0.094 0.000 0.346 16 Y C -2.039 173.951 175.900 0.150 0.000 1.018 16 Y CA -0.671 57.497 58.100 0.114 0.000 1.050 16 Y CB 4.342 42.878 38.460 0.126 0.000 1.280 16 Y HN -0.635 7.666 8.280 0.224 0.112 0.474 17 E N 0.082 120.484 120.200 0.337 0.000 2.380 17 E HA 0.270 4.969 4.350 0.314 -0.161 0.281 17 E C -2.384 174.334 176.600 0.197 0.000 0.999 17 E CA -1.135 55.421 56.400 0.259 0.000 0.800 17 E CB 4.363 34.152 29.700 0.148 0.000 1.228 17 E HN 0.152 8.723 8.360 0.352 0.000 0.436 18 C N 4.362 123.769 119.300 0.178 0.000 2.566 18 C HA 0.139 4.449 4.460 -0.250 0.000 0.393 18 C C 0.003 174.903 174.990 -0.149 0.000 1.309 18 C CA -0.168 58.825 59.018 -0.042 0.000 1.801 18 C CB 0.076 27.918 27.740 0.169 0.000 2.493 18 C HN 0.424 8.674 8.230 0.242 0.126 0.575 19 Y N 4.530 124.810 120.300 -0.033 0.000 2.465 19 Y HA 0.129 4.604 4.550 -0.125 0.000 0.311 19 Y C -0.908 174.832 175.900 -0.266 0.000 1.204 19 Y CA -1.633 56.390 58.100 -0.128 0.000 1.272 19 Y CB -2.145 36.269 38.460 -0.077 0.000 1.083 19 Y HN 0.595 8.208 8.280 -1.111 0.000 0.508 20 I N -0.507 119.882 120.570 -0.303 0.000 3.443 20 I HA 0.020 4.020 4.170 -0.283 0.000 0.277 20 I C 0.461 176.342 176.117 -0.393 0.000 1.169 20 I CA 0.921 61.975 61.300 -0.410 0.000 1.419 20 I CB 1.826 39.285 38.000 -0.901 0.000 1.331 20 I HN -0.408 7.478 8.210 -0.333 0.124 0.458 21 C N -3.862 115.316 119.300 -0.204 0.000 3.392 21 C HA 0.392 4.864 4.460 0.019 0.000 0.301 21 C C 0.257 175.270 174.990 0.038 0.000 1.354 21 C CA -1.100 57.924 59.018 0.009 0.000 1.732 21 C CB 2.098 30.017 27.740 0.298 0.000 2.269 21 C HN -0.219 7.952 8.230 -0.098 0.000 0.673 22 H N -2.075 117.041 119.070 0.076 0.000 2.969 22 H HA -0.382 4.340 4.556 0.050 -0.136 0.269 22 H C -1.254 174.067 175.328 -0.011 0.000 1.230 22 H CA 0.976 57.047 56.048 0.039 0.000 1.123 22 H CB -3.260 26.515 29.762 0.022 0.000 1.289 22 H HN -0.002 8.097 8.280 -0.302 0.000 0.364 23 A N -0.535 122.306 122.820 0.034 0.000 2.376 23 A HA 0.056 4.249 4.320 -0.211 0.000 0.298 23 A C -0.196 177.110 177.584 -0.462 0.000 1.271 23 A CA -0.707 51.190 52.037 -0.233 0.000 0.926 23 A CB 0.325 19.120 19.000 -0.341 0.000 1.141 23 A HN -0.389 7.785 8.150 0.085 0.027 0.539 24 R N 3.821 124.074 120.500 -0.413 0.000 2.784 24 R HA -0.063 4.361 4.340 -0.059 -0.119 0.266 24 R C -0.487 175.383 176.300 -0.716 0.000 1.044 24 R CA 0.262 56.180 56.100 -0.304 0.000 1.151 24 R CB 0.752 30.970 30.300 -0.136 0.000 1.037 24 R HN 0.208 8.304 8.270 -0.290 0.000 0.478 25 F N -0.145 119.822 119.950 0.028 0.000 2.615 25 F HA 0.146 4.666 4.527 -0.011 0.000 0.312 25 F C -0.864 174.994 175.800 0.096 0.000 1.119 25 F CA -0.338 57.676 58.000 0.023 0.000 0.979 25 F CB 3.575 42.563 39.000 -0.020 0.000 1.266 25 F HN 0.467 8.770 8.300 0.162 0.093 0.444 26 T N 0.021 114.712 114.554 0.228 0.000 3.107 26 T HA -0.107 4.363 4.350 0.201 0.000 0.249 26 T C -0.740 174.075 174.700 0.192 0.000 1.096 26 T CA -0.233 61.978 62.100 0.184 0.000 1.012 26 T CB 0.082 69.010 68.868 0.099 0.000 0.977 26 T HN 0.142 8.500 8.240 0.197 0.000 0.527 27 Q N 0.539 120.434 119.800 0.159 0.000 2.304 27 Q HA 0.295 4.663 4.340 0.047 0.000 0.270 27 Q C 0.192 176.036 176.000 -0.261 0.000 1.035 27 Q CA -1.464 54.347 55.803 0.013 0.000 0.781 27 Q CB 2.828 31.573 28.738 0.011 0.000 1.261 27 Q HN -0.338 7.990 8.270 0.220 0.075 0.444 28 S N 5.715 121.093 115.700 -0.535 0.000 2.399 28 S HA -0.289 2.973 4.470 -2.014 0.000 0.231 28 S C 1.407 175.694 174.600 -0.521 0.000 1.022 28 S CA 3.299 60.852 58.200 -1.078 0.000 0.983 28 S CB -0.190 62.528 63.200 -0.803 0.000 0.803 28 S HN 0.682 8.830 8.310 -0.271 0.000 0.480 29 G N 1.140 109.772 108.800 -0.280 0.000 2.394 29 G HA2 -0.140 3.713 3.960 -0.179 0.000 0.214 29 G HA3 -0.140 3.762 3.960 -0.097 0.000 0.214 29 G C 0.652 175.423 174.900 -0.216 0.000 1.176 29 G CA 2.207 47.197 45.100 -0.182 0.000 0.786 29 G HN 0.635 8.777 8.290 -0.218 0.017 0.533 30 T N 4.749 119.182 114.554 -0.201 0.000 2.665 30 T HA -0.467 3.795 4.350 -0.147 0.000 0.268 30 T C 1.748 176.127 174.700 -0.535 0.000 1.035 30 T CA 4.512 66.475 62.100 -0.227 0.000 1.151 30 T CB -0.149 68.677 68.868 -0.070 0.000 0.862 30 T HN -0.191 7.956 8.240 -0.155 0.000 0.438 31 M N 2.212 121.359 119.600 -0.755 0.000 2.084 31 M HA -0.545 2.601 4.480 -2.225 0.000 0.259 31 M C 1.445 177.416 176.300 -0.549 0.000 1.072 31 M CA 4.568 59.223 55.300 -1.075 0.000 1.107 31 M CB -0.096 32.146 32.600 -0.597 0.000 1.299 31 M HN -0.377 7.595 8.290 -0.530 0.000 0.413 32 K N -1.684 118.496 120.400 -0.367 0.000 2.089 32 K HA -0.427 3.773 4.320 -0.200 0.000 0.210 32 K C 2.888 179.365 176.600 -0.205 0.000 1.048 32 K CA 3.216 59.363 56.287 -0.233 0.000 0.926 32 K CB -0.276 32.114 32.500 -0.185 0.000 0.714 32 K HN -0.662 7.355 8.250 -0.388 0.000 0.448 33 M N -3.892 115.575 119.600 -0.222 0.000 2.296 33 M HA -0.300 4.087 4.480 -0.155 0.000 0.265 33 M C 1.365 177.574 176.300 -0.152 0.000 1.064 33 M CA 3.376 58.575 55.300 -0.169 0.000 1.109 33 M CB 0.167 32.684 32.600 -0.138 0.000 1.396 33 M HN -0.068 8.060 8.290 -0.256 0.007 0.430 34 H N 1.062 119.941 119.070 -0.319 0.000 2.363 34 H HA -0.172 4.381 4.556 -0.179 -0.104 0.301 34 H C 2.253 177.466 175.328 -0.193 0.000 1.074 34 H CA 3.927 59.813 56.048 -0.270 0.000 1.354 34 H CB 0.196 29.688 29.762 -0.449 0.000 1.397 34 H HN -0.242 7.721 8.280 -0.264 0.159 0.516 35 I N -1.874 118.601 120.570 -0.158 0.000 2.394 35 I HA -0.329 3.880 4.170 0.066 0.000 0.251 35 I C 1.543 177.592 176.117 -0.114 0.000 1.136 35 I CA 3.563 64.813 61.300 -0.084 0.000 1.425 35 I CB -0.029 37.900 38.000 -0.118 0.000 1.079 35 I HN 0.167 8.294 8.210 -0.138 0.000 0.425 36 L N -5.705 115.443 121.223 -0.125 0.000 2.567 36 L HA 0.230 4.550 4.340 -0.033 0.000 0.225 36 L C 0.693 177.511 176.870 -0.087 0.000 1.119 36 L CA 1.733 56.536 54.840 -0.061 0.000 0.871 36 L CB -0.338 41.715 42.059 -0.009 0.000 1.036 36 L HN -0.676 7.356 8.230 -0.140 0.114 0.459 37 Q N -0.247 119.445 119.800 -0.180 0.000 2.304 37 Q HA -0.043 4.231 4.340 -0.110 0.000 0.204 37 Q C 1.835 177.680 176.000 -0.259 0.000 0.936 37 Q CA 2.658 58.353 55.803 -0.179 0.000 0.878 37 Q CB 0.429 29.071 28.738 -0.161 0.000 0.983 37 Q HN -0.676 7.263 8.270 -0.237 0.189 0.516 38 K N -3.418 116.690 120.400 -0.487 0.000 2.276 38 K HA 0.065 4.149 4.320 -0.394 0.000 0.198 38 K C 0.487 176.708 176.600 -0.631 0.000 1.052 38 K CA 0.339 56.246 56.287 -0.632 0.000 0.984 38 K CB 1.268 33.166 32.500 -1.005 0.000 0.836 38 K HN 0.063 7.847 8.250 -0.597 0.109 0.490 39 H N -1.574 117.378 119.070 -0.196 0.000 2.412 39 H HA 0.326 4.825 4.556 -0.095 0.000 0.239 39 H C 0.067 175.330 175.328 -0.108 0.000 1.388 39 H CA -1.536 54.434 56.048 -0.130 0.000 1.148 39 H CB -0.394 29.287 29.762 -0.134 0.000 1.637 39 H HN -0.828 7.078 8.280 -0.463 0.095 0.542 40 T N -0.873 113.680 114.554 -0.001 0.000 2.942 40 T HA -0.146 4.240 4.350 0.060 0.000 0.265 40 T C 0.770 175.523 174.700 0.088 0.000 1.062 40 T CA 2.076 64.212 62.100 0.060 0.000 1.139 40 T CB 0.238 69.153 68.868 0.078 0.000 0.883 40 T HN -0.076 8.139 8.240 -0.041 0.000 0.468 41 E N -1.168 119.068 120.200 0.059 0.000 2.307 41 E HA -0.033 4.381 4.350 0.106 0.000 0.195 41 E C 0.347 176.961 176.600 0.024 0.000 0.975 41 E CA 1.518 57.956 56.400 0.063 0.000 0.878 41 E CB -0.414 29.319 29.700 0.054 0.000 0.845 41 E HN 0.126 8.512 8.360 0.044 0.000 0.488 42 N N 0.976 119.690 118.700 0.023 0.000 2.623 42 N HA 0.026 4.765 4.740 -0.002 0.000 0.263 42 N C -1.400 174.078 175.510 -0.053 0.000 1.218 42 N CA 0.596 53.648 53.050 0.002 0.000 0.949 42 N CB -1.072 37.437 38.487 0.036 0.000 1.270 42 N HN -0.092 8.318 8.380 0.050 0.000 0.507 43 V N -1.745 118.101 119.914 -0.113 0.000 2.882 43 V HA 0.193 4.229 4.120 -0.140 0.000 0.295 43 V C -1.609 174.314 176.094 -0.286 0.000 1.273 43 V CA -0.497 61.675 62.300 -0.214 0.000 0.949 43 V CB 1.947 33.577 31.823 -0.321 0.000 1.071 43 V HN -0.625 7.399 8.190 -0.091 0.112 0.432 44 A N 7.938 130.648 122.820 -0.185 0.000 1.844 44 A HA 0.057 4.362 4.320 -0.025 0.000 0.212 44 A C -0.539 176.986 177.584 -0.099 0.000 1.221 44 A CA 1.605 53.589 52.037 -0.089 0.000 0.607 44 A CB 0.199 19.182 19.000 -0.028 0.000 0.878 44 A HN 0.268 8.332 8.150 -0.143 0.000 0.451 45 K N -1.850 118.494 120.400 -0.094 0.000 2.144 45 K HA 0.062 4.482 4.320 0.166 0.000 0.270 45 K C -0.613 175.934 176.600 -0.088 0.000 1.005 45 K CA -0.781 55.526 56.287 0.033 0.000 0.932 45 K CB 0.272 32.834 32.500 0.103 0.000 1.021 45 K HN -0.525 7.670 8.250 -0.092 0.000 0.462 46 F N 1.555 121.560 119.950 0.091 0.000 2.458 46 F HA 0.176 4.767 4.527 0.108 0.000 0.336 46 F C -1.472 174.380 175.800 0.088 0.000 1.114 46 F CA -0.986 57.064 58.000 0.084 0.000 0.987 46 F CB 2.621 41.626 39.000 0.009 0.000 1.130 46 F HN -0.105 8.449 8.300 0.423 0.000 0.458 47 H N 2.858 121.980 119.070 0.087 0.000 2.524 47 H HA 0.443 5.182 4.556 0.015 -0.174 0.353 47 H C -0.792 174.529 175.328 -0.011 0.000 1.136 47 H CA -1.438 54.623 56.048 0.022 0.000 1.193 47 H CB 3.380 33.146 29.762 0.007 0.000 1.558 47 H HN 0.082 8.537 8.280 0.291 0.000 0.515 48 C N 5.457 124.767 119.300 0.017 0.000 2.648 48 C HA 0.129 4.566 4.460 -0.038 0.000 0.415 48 C C -0.966 173.967 174.990 -0.095 0.000 1.366 48 C CA -2.400 56.607 59.018 -0.018 0.000 1.756 48 C CB 0.734 28.527 27.740 0.089 0.000 2.549 48 C HN 0.034 8.228 8.230 -0.059 0.000 0.597 49 P HA -0.058 4.230 4.420 -0.221 0.000 0.239 49 P C -0.971 176.086 177.300 -0.406 0.000 1.184 49 P CA 1.078 63.943 63.100 -0.392 0.000 0.760 49 P CB -0.306 31.096 31.700 -0.498 0.000 0.884 50 H N -3.224 115.829 119.070 -0.027 0.000 2.302 50 H HA 0.231 4.761 4.556 -0.043 0.000 0.252 50 H C 0.203 175.578 175.328 0.079 0.000 1.017 50 H CA 0.991 57.021 56.048 -0.031 0.000 1.404 50 H CB 1.537 31.153 29.762 -0.244 0.000 1.394 50 H HN -0.580 7.426 8.280 -0.268 0.113 0.560 51 C N -0.459 119.036 119.300 0.325 0.000 2.354 51 C HA 0.402 4.981 4.460 0.199 0.000 0.381 51 C C -0.622 174.465 174.990 0.162 0.000 1.240 51 C CA -2.666 56.503 59.018 0.251 0.000 2.089 51 C CB 1.903 29.830 27.740 0.312 0.000 2.234 51 C HN -0.403 8.098 8.230 0.452 0.000 0.544 52 D N 2.459 122.931 120.400 0.120 0.000 2.453 52 D HA 0.050 4.753 4.640 0.105 0.000 0.223 52 D C -1.011 175.292 176.300 0.005 0.000 1.183 52 D CA 0.784 54.834 54.000 0.082 0.000 0.933 52 D CB -0.762 40.093 40.800 0.091 0.000 1.038 52 D HN 0.076 8.520 8.370 0.123 0.000 0.513 53 T N 3.263 117.764 114.554 -0.088 0.000 2.956 53 T HA 0.237 4.495 4.350 -0.153 0.000 0.312 53 T C -1.590 172.895 174.700 -0.357 0.000 1.151 53 T CA -0.281 61.700 62.100 -0.198 0.000 1.024 53 T CB 3.609 72.338 68.868 -0.232 0.000 1.140 53 T HN -0.442 7.754 8.240 -0.073 0.000 0.473 54 V N 5.008 124.722 119.914 -0.334 0.000 2.649 54 V HA 0.185 4.083 4.120 -0.552 -0.109 0.292 54 V C -0.522 175.447 176.094 -0.208 0.000 1.055 54 V CA 0.008 62.105 62.300 -0.340 0.000 1.023 54 V CB 0.899 32.594 31.823 -0.213 0.000 0.992 54 V HN 0.302 8.348 8.190 -0.241 0.000 0.480 55 I N 4.270 124.777 120.570 -0.104 0.000 2.478 55 I HA 0.267 4.379 4.170 -0.097 0.000 0.287 55 I C -0.163 175.987 176.117 0.054 0.000 1.042 55 I CA -2.596 58.677 61.300 -0.045 0.000 1.067 55 I CB 1.583 39.561 38.000 -0.037 0.000 1.233 55 I HN 0.713 8.803 8.210 -0.066 0.080 0.431 56 A N 8.508 131.325 122.820 -0.005 0.000 1.862 56 A HA -0.295 4.063 4.320 0.063 0.000 0.217 56 A C -0.966 176.646 177.584 0.047 0.000 1.251 56 A CA 2.919 54.970 52.037 0.023 0.000 0.673 56 A CB -0.101 18.884 19.000 -0.025 0.000 0.843 56 A HN 0.661 8.787 8.150 -0.040 0.000 0.458 57 R N -4.530 115.825 120.500 -0.241 0.000 2.905 57 R HA 0.231 4.059 4.340 -0.853 0.000 0.260 57 R C 0.017 175.540 176.300 -1.296 0.000 1.086 57 R CA -1.943 53.717 56.100 -0.734 0.000 0.978 57 R CB 1.861 31.974 30.300 -0.311 0.000 1.215 57 R HN -0.612 7.526 8.270 -0.219 0.000 0.480 58 K N 1.682 120.977 120.400 -1.842 0.000 1.987 58 K HA -0.457 3.264 4.320 -0.998 0.000 0.216 58 K C 1.877 178.214 176.600 -0.438 0.000 1.051 58 K CA 4.178 59.876 56.287 -0.983 0.000 0.942 58 K CB -0.484 31.769 32.500 -0.411 0.000 0.722 58 K HN 0.600 7.686 8.250 -1.939 0.000 0.444 59 S N -4.002 111.515 115.700 -0.305 0.000 2.400 59 S HA -0.334 4.060 4.470 -0.127 0.000 0.234 59 S C 1.985 176.495 174.600 -0.150 0.000 1.049 59 S CA 3.151 61.249 58.200 -0.169 0.000 1.039 59 S CB -1.248 61.878 63.200 -0.123 0.000 0.856 59 S HN 0.040 8.162 8.310 -0.313 0.000 0.465 60 D N 0.839 121.122 120.400 -0.196 0.000 2.117 60 D HA -0.161 4.430 4.640 -0.082 0.000 0.198 60 D C 1.853 178.100 176.300 -0.088 0.000 0.982 60 D CA 2.538 56.461 54.000 -0.128 0.000 0.828 60 D CB 0.027 40.744 40.800 -0.137 0.000 0.967 60 D HN -0.854 7.236 8.370 -0.279 0.113 0.464 61 L N 0.520 121.658 121.223 -0.143 0.000 2.011 61 L HA -0.430 3.908 4.340 -0.004 0.000 0.225 61 L C 1.237 178.112 176.870 0.009 0.000 1.084 61 L CA 3.052 57.860 54.840 -0.054 0.000 0.791 61 L CB -0.500 41.503 42.059 -0.094 0.000 0.898 61 L HN -0.099 7.871 8.230 -0.263 0.101 0.440 62 G N -3.025 105.753 108.800 -0.037 0.000 2.574 62 G HA2 -0.485 3.458 3.960 -0.030 0.000 0.220 62 G HA3 -0.485 3.462 3.960 -0.022 0.000 0.220 62 G C 1.262 176.175 174.900 0.022 0.000 1.173 62 G CA 2.525 47.616 45.100 -0.015 0.000 0.772 62 G HN -0.382 7.863 8.290 -0.075 0.000 0.585 63 V N 2.614 122.541 119.914 0.022 0.000 2.278 63 V HA -0.507 3.628 4.120 0.025 0.000 0.251 63 V C 1.753 177.889 176.094 0.069 0.000 1.062 63 V CA 3.688 66.009 62.300 0.036 0.000 1.038 63 V CB -0.750 31.088 31.823 0.024 0.000 0.646 63 V HN -0.397 7.792 8.190 -0.001 0.000 0.447 64 H N 0.578 119.654 119.070 0.009 0.000 2.389 64 H HA -0.189 4.380 4.556 0.022 0.000 0.299 64 H C 2.496 177.890 175.328 0.110 0.000 1.081 64 H CA 3.686 59.757 56.048 0.039 0.000 1.345 64 H CB -0.061 29.721 29.762 0.033 0.000 1.393 64 H HN -0.575 7.723 8.280 0.169 0.083 0.520 65 L N -2.317 118.914 121.223 0.014 0.000 2.201 65 L HA -0.312 4.088 4.340 0.101 0.000 0.212 65 L C 2.140 179.087 176.870 0.129 0.000 1.105 65 L CA 2.922 57.786 54.840 0.041 0.000 0.775 65 L CB -0.326 41.675 42.059 -0.097 0.000 0.913 65 L HN 0.158 8.361 8.230 0.100 0.087 0.440 66 R N -2.433 118.106 120.500 0.066 0.000 2.105 66 R HA -0.127 4.283 4.340 0.116 0.000 0.214 66 R C 2.559 178.867 176.300 0.013 0.000 1.091 66 R CA 2.759 58.900 56.100 0.068 0.000 1.007 66 R CB 0.203 30.535 30.300 0.052 0.000 0.912 66 R HN -0.092 8.057 8.270 0.040 0.145 0.450 67 K N -0.238 120.148 120.400 -0.023 0.000 1.974 67 K HA -0.195 4.109 4.320 -0.026 0.000 0.211 67 K C 2.221 178.757 176.600 -0.108 0.000 1.039 67 K CA 2.272 58.532 56.287 -0.044 0.000 0.947 67 K CB -0.401 32.089 32.500 -0.018 0.000 0.735 67 K HN 0.176 8.306 8.250 -0.016 0.111 0.441 68 Q N -2.732 116.934 119.800 -0.224 0.000 2.061 68 Q HA -0.225 3.976 4.340 -0.232 0.000 0.204 68 Q C 1.035 176.773 176.000 -0.436 0.000 0.984 68 Q CA 2.095 57.675 55.803 -0.371 0.000 0.846 68 Q CB 0.655 29.039 28.738 -0.591 0.000 0.902 68 Q HN -0.260 7.871 8.270 -0.233 0.000 0.421 69 H N -2.880 116.083 119.070 -0.179 0.000 2.669 69 H HA 0.219 4.738 4.556 -0.062 0.000 0.318 69 H C -0.719 174.611 175.328 0.004 0.000 1.429 69 H CA -1.789 54.226 56.048 -0.056 0.000 1.460 69 H CB 2.050 31.826 29.762 0.023 0.000 1.784 69 H HN -0.526 7.576 8.280 -0.298 0.000 0.750 70 S N 0.376 116.173 115.700 0.162 0.000 2.516 70 S HA 0.099 4.602 4.470 0.054 0.000 0.268 70 S C -1.173 173.397 174.600 -0.050 0.000 1.251 70 S CA -0.550 57.670 58.200 0.034 0.000 1.153 70 S CB -0.483 62.687 63.200 -0.050 0.000 1.009 70 S HN 0.119 8.533 8.310 0.174 0.000 0.479 71 Y N 6.244 126.544 120.300 -0.001 0.000 2.749 71 Y HA 0.119 4.664 4.550 -0.008 0.000 0.343 71 Y C -1.840 174.061 175.900 0.001 0.000 1.015 71 Y CA -0.323 57.779 58.100 0.002 0.000 1.270 71 Y CB 0.424 38.898 38.460 0.023 0.000 1.097 71 Y HN -0.023 8.390 8.280 0.222 0.000 0.571 72 S N 2.050 117.782 115.700 0.053 0.000 2.587 72 S HA 0.206 4.715 4.470 0.066 0.000 0.269 72 S C -0.352 174.251 174.600 0.005 0.000 1.154 72 S CA -0.097 58.127 58.200 0.041 0.000 0.824 72 S CB 2.380 65.599 63.200 0.032 0.000 1.118 72 S HN -0.126 8.166 8.310 -0.030 0.000 0.462 73 G N 1.683 110.489 108.800 0.010 0.000 2.398 73 G HA2 0.139 4.095 3.960 -0.006 0.000 0.246 73 G HA3 0.139 4.100 3.960 0.003 0.000 0.246 73 G C -1.365 173.529 174.900 -0.011 0.000 1.289 73 G CA -0.900 44.199 45.100 -0.002 0.000 0.869 73 G HN -0.018 8.283 8.290 0.019 0.000 0.543 74 P HA -0.002 4.403 4.420 -0.024 0.000 0.259 74 P C -1.469 175.822 177.300 -0.014 0.000 1.635 74 P CA -0.182 62.906 63.100 -0.021 0.000 1.199 74 P CB -0.749 30.936 31.700 -0.025 0.000 1.850 75 S N 3.064 118.757 115.700 -0.011 0.000 2.482 75 S HA 0.248 4.713 4.470 -0.008 0.000 0.303 75 S C -0.217 174.378 174.600 -0.009 0.000 1.091 75 S CA -0.763 57.432 58.200 -0.008 0.000 1.057 75 S CB 2.393 65.590 63.200 -0.005 0.000 1.031 75 S HN -0.182 8.102 8.310 -0.011 0.019 0.485 76 S N 4.678 120.374 115.700 -0.008 0.000 3.036 76 S HA 0.130 4.595 4.470 -0.009 0.000 0.301 76 S C -0.113 174.484 174.600 -0.006 0.000 1.205 76 S CA 0.364 58.560 58.200 -0.008 0.000 0.999 76 S CB -0.682 62.513 63.200 -0.008 0.000 1.337 76 S HN 0.539 8.845 8.310 -0.007 0.000 0.515 77 G N 0.000 108.796 108.800 -0.006 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 77 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 77 G HN 0.000 8.286 8.290 -0.007 0.000 0.000