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 2k42_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMSGFKHVS HVGWDPQNGF DVNNLDPDLR SLFSRAGISE AQLTDAETSK DATA SEQUENCE LIYDFIEDQG GLEAVRQEMR RQ 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 3.883 3.960 -0.129 0.000 0.000 1 G C 0.000 174.659 174.900 -0.402 0.000 0.000 1 G CA 0.000 44.966 45.100 -0.223 0.000 0.000 2 H N 2.259 121.357 119.070 0.047 0.000 3.064 2 H HA 0.253 4.867 4.556 0.096 0.000 0.232 2 H C 0.705 176.075 175.328 0.071 0.000 1.308 2 H CA -0.443 55.633 56.048 0.046 0.000 1.010 2 H CB 0.624 30.348 29.762 -0.064 0.000 2.408 2 H HN 0.176 8.473 8.280 0.028 0.000 0.599 3 M N -0.940 118.745 119.600 0.141 0.000 2.066 3 M HA -0.013 4.526 4.480 0.097 0.000 0.259 3 M C -0.339 176.034 176.300 0.123 0.000 1.074 3 M CA 1.961 57.324 55.300 0.106 0.000 1.114 3 M CB 0.344 32.982 32.600 0.063 0.000 1.306 3 M HN -0.312 8.035 8.290 0.096 0.000 0.411 4 S N -0.573 115.202 115.700 0.125 0.000 2.592 4 S HA 0.179 4.731 4.470 0.136 0.000 0.275 4 S C -0.359 174.290 174.600 0.081 0.000 1.169 4 S CA 0.277 58.541 58.200 0.106 0.000 0.958 4 S CB 1.158 64.392 63.200 0.057 0.000 1.095 4 S HN -0.505 7.874 8.310 0.116 0.000 0.471 5 G N 5.094 113.921 108.800 0.046 0.000 2.531 5 G HA2 -0.235 3.583 3.960 -0.236 0.000 0.283 5 G HA3 -0.235 3.682 3.960 -0.072 0.000 0.283 5 G C -0.838 174.010 174.900 -0.086 0.000 1.068 5 G CA -0.077 44.965 45.100 -0.096 0.000 1.273 5 G HN 0.188 8.526 8.290 0.081 0.000 0.532 6 F N -1.492 118.392 119.950 -0.111 0.000 2.421 6 F HA 0.103 4.460 4.527 -0.283 0.000 0.358 6 F C -0.134 175.427 175.800 -0.397 0.000 1.115 6 F CA -3.341 54.474 58.000 -0.309 0.000 1.160 6 F CB 0.057 38.892 39.000 -0.275 0.000 1.123 6 F HN -0.494 7.519 8.300 -0.478 0.000 0.508 7 K N 7.678 127.900 120.400 -0.297 0.000 3.006 7 K HA 0.048 4.282 4.320 -0.142 0.000 0.265 7 K C -1.568 175.063 176.600 0.051 0.000 1.279 7 K CA -0.399 55.819 56.287 -0.115 0.000 1.229 7 K CB -1.807 30.694 32.500 0.002 0.000 1.555 7 K HN 0.843 8.961 8.250 -0.219 0.000 0.300 8 H N -3.772 115.449 119.070 0.252 0.000 3.601 8 H HA -0.009 4.690 4.556 0.238 0.000 0.404 8 H C -2.158 173.473 175.328 0.505 0.000 1.650 8 H CA -1.029 55.211 56.048 0.319 0.000 1.665 8 H CB -0.100 29.820 29.762 0.264 0.000 2.399 8 H HN -0.050 8.087 8.280 -0.088 0.091 0.460 9 V N 4.669 124.851 119.914 0.446 0.000 2.479 9 V HA -0.049 4.480 4.120 0.682 0.000 0.281 9 V C 1.061 177.385 176.094 0.385 0.000 1.031 9 V CA 0.209 62.777 62.300 0.447 0.000 1.038 9 V CB 0.423 32.416 31.823 0.283 0.000 0.981 9 V HN 0.186 8.578 8.190 0.337 0.000 0.478 10 S N 5.657 121.508 115.700 0.251 0.000 2.469 10 S HA -0.266 4.032 4.470 -0.286 0.000 0.238 10 S C 0.370 174.950 174.600 -0.034 0.000 0.998 10 S CA 2.892 61.036 58.200 -0.094 0.000 0.957 10 S CB 0.048 63.124 63.200 -0.207 0.000 0.764 10 S HN 0.534 9.030 8.310 0.310 0.000 0.514 11 H N 0.026 119.163 119.070 0.113 0.000 2.253 11 H HA -0.134 4.469 4.556 0.079 0.000 0.296 11 H C 1.496 176.931 175.328 0.177 0.000 1.074 11 H CA 1.479 57.598 56.048 0.117 0.000 1.263 11 H CB 0.253 30.083 29.762 0.113 0.000 1.363 11 H HN -0.402 7.861 8.280 0.037 0.040 0.489 12 V N -1.181 118.949 119.914 0.361 0.000 4.482 12 V HA -0.431 3.893 4.120 0.341 0.000 0.232 12 V C -0.820 175.533 176.094 0.431 0.000 0.583 12 V CA 0.775 63.303 62.300 0.378 0.000 0.816 12 V CB -0.666 31.413 31.823 0.426 0.000 0.795 12 V HN -0.483 7.928 8.190 0.367 0.000 1.066 13 G N -2.603 106.391 108.800 0.322 0.000 2.296 13 G HA2 -0.433 3.635 3.960 0.180 0.000 0.282 13 G HA3 -0.433 3.844 3.960 0.307 -0.132 0.282 13 G C -1.123 173.986 174.900 0.349 0.000 1.014 13 G CA 0.537 45.810 45.100 0.289 0.000 0.812 13 G HN 0.161 8.589 8.290 0.272 0.025 0.508 14 W N 0.466 121.772 121.300 0.010 0.000 2.736 14 W HA 0.264 4.871 4.660 -0.252 -0.099 0.335 14 W C -2.835 173.556 176.519 -0.213 0.000 1.059 14 W CA -1.514 55.669 57.345 -0.270 0.000 1.226 14 W CB 2.970 32.012 29.460 -0.696 0.000 1.416 14 W HN 0.221 8.450 8.180 0.326 0.147 0.505 15 D N 5.730 125.532 120.400 -0.997 0.000 2.308 15 D HA 0.380 4.559 4.640 -0.768 0.000 0.242 15 D C -0.084 175.199 176.300 -1.694 0.000 1.059 15 D CA -3.954 49.444 54.000 -1.003 0.000 0.830 15 D CB 2.752 43.245 40.800 -0.511 0.000 1.161 15 D HN 0.473 8.158 8.370 -0.910 0.138 0.494 16 P HA -0.306 2.867 4.420 -2.079 0.000 0.217 16 P C 0.258 177.198 177.300 -0.601 0.000 1.148 16 P CA 2.318 64.664 63.100 -1.256 0.000 0.834 16 P CB 0.520 31.890 31.700 -0.550 0.000 0.783 17 Q N -3.288 116.235 119.800 -0.462 0.000 2.499 17 Q HA -0.065 4.183 4.340 -0.153 0.000 0.213 17 Q C 1.639 177.518 176.000 -0.202 0.000 0.929 17 Q CA 1.976 57.639 55.803 -0.235 0.000 0.904 17 Q CB 1.454 30.092 28.738 -0.167 0.000 1.052 17 Q HN -0.304 7.868 8.270 -0.518 -0.213 0.589 18 N N -0.962 117.591 118.700 -0.246 0.000 2.314 18 N HA 0.029 4.712 4.740 -0.094 0.000 0.200 18 N C -0.051 175.375 175.510 -0.140 0.000 1.135 18 N CA -0.268 52.692 53.050 -0.151 0.000 0.835 18 N CB 0.555 38.968 38.487 -0.123 0.000 0.989 18 N HN -0.047 8.559 8.380 -0.318 -0.417 0.478 19 G N -1.024 107.630 108.800 -0.244 0.000 2.681 19 G HA2 -0.381 3.613 3.960 0.057 0.000 0.220 19 G HA3 -0.381 3.765 3.960 0.084 -0.135 0.220 19 G C -1.106 173.742 174.900 -0.087 0.000 1.353 19 G CA -0.395 44.661 45.100 -0.074 0.000 0.872 19 G HN -0.365 7.600 8.290 -0.417 0.075 0.557 20 F N 0.174 120.288 119.950 0.273 0.000 2.495 20 F HA -0.134 4.719 4.527 0.353 -0.113 0.365 20 F C 0.363 176.238 175.800 0.125 0.000 1.090 20 F CA 1.912 60.072 58.000 0.266 0.000 1.235 20 F CB 0.262 39.413 39.000 0.252 0.000 1.119 20 F HN 0.416 8.929 8.300 0.511 0.094 0.562 21 D N 4.879 125.433 120.400 0.256 0.000 2.398 21 D HA -0.021 4.683 4.640 0.108 0.000 0.250 21 D C 0.944 177.356 176.300 0.186 0.000 1.287 21 D CA -0.750 53.342 54.000 0.154 0.000 0.992 21 D CB -0.151 40.703 40.800 0.090 0.000 1.071 21 D HN 0.575 8.993 8.370 0.262 0.109 0.514 22 V N 2.180 122.196 119.914 0.170 0.000 3.026 22 V HA -0.445 3.786 4.120 0.185 0.000 0.265 22 V C 0.459 176.616 176.094 0.105 0.000 1.121 22 V CA 2.508 64.897 62.300 0.149 0.000 1.142 22 V CB -0.785 31.110 31.823 0.121 0.000 0.730 22 V HN -0.167 8.115 8.190 0.153 0.000 0.503 23 N N -0.229 118.523 118.700 0.087 0.000 2.333 23 N HA -0.157 4.617 4.740 0.056 0.000 0.178 23 N C 0.851 176.401 175.510 0.067 0.000 1.018 23 N CA 1.796 54.884 53.050 0.063 0.000 0.882 23 N CB 0.631 39.145 38.487 0.045 0.000 0.984 23 N HN -0.454 8.081 8.380 0.089 -0.102 0.434 24 N N -0.721 118.030 118.700 0.086 0.000 2.321 24 N HA 0.100 4.882 4.740 0.070 0.000 0.242 24 N C -2.406 173.184 175.510 0.132 0.000 1.141 24 N CA -0.583 52.521 53.050 0.089 0.000 0.864 24 N CB 0.663 39.195 38.487 0.075 0.000 1.100 24 N HN -0.449 8.094 8.380 0.098 -0.104 0.510 25 L N 0.341 121.649 121.223 0.142 0.000 2.264 25 L HA 0.274 4.763 4.340 0.248 0.000 0.289 25 L C -1.236 175.702 176.870 0.113 0.000 1.044 25 L CA -0.585 54.365 54.840 0.182 0.000 0.807 25 L CB 1.735 43.917 42.059 0.205 0.000 1.192 25 L HN -0.944 7.267 8.230 0.117 0.089 0.425 26 D N 7.380 127.845 120.400 0.109 0.000 2.487 26 D HA 0.042 4.711 4.640 0.048 0.000 0.243 26 D C -0.512 175.777 176.300 -0.020 0.000 1.154 26 D CA -1.470 52.557 54.000 0.046 0.000 0.876 26 D CB 1.633 42.465 40.800 0.052 0.000 1.161 26 D HN 0.335 8.804 8.370 0.164 0.000 0.478 27 P HA -0.226 4.172 4.420 -0.038 0.000 0.218 27 P C 0.835 178.077 177.300 -0.097 0.000 1.148 27 P CA 2.088 65.161 63.100 -0.045 0.000 0.822 27 P CB 0.194 31.881 31.700 -0.023 0.000 0.784 28 D N -2.497 117.843 120.400 -0.100 0.000 2.117 28 D HA -0.229 4.341 4.640 -0.117 0.000 0.198 28 D C 2.316 178.453 176.300 -0.272 0.000 0.982 28 D CA 4.261 58.179 54.000 -0.136 0.000 0.828 28 D CB -0.291 40.457 40.800 -0.087 0.000 0.967 28 D HN -0.715 7.717 8.370 -0.066 -0.103 0.464 29 L N -0.540 120.472 121.223 -0.351 0.000 2.012 29 L HA -0.436 3.356 4.340 -0.913 0.000 0.210 29 L C 1.816 178.010 176.870 -1.126 0.000 1.073 29 L CA 3.102 57.444 54.840 -0.831 0.000 0.748 29 L CB -0.365 41.351 42.059 -0.571 0.000 0.891 29 L HN -0.352 8.035 8.230 -0.213 -0.284 0.431 30 R N -1.564 118.653 120.500 -0.473 0.000 2.105 30 R HA -0.530 3.768 4.340 -0.070 0.000 0.239 30 R C 2.232 178.412 176.300 -0.199 0.000 1.135 30 R CA 4.059 60.033 56.100 -0.209 0.000 0.967 30 R CB -0.286 29.978 30.300 -0.060 0.000 0.861 30 R HN 0.571 8.493 8.270 -0.295 0.172 0.442 31 S N -0.723 114.849 115.700 -0.214 0.000 2.353 31 S HA -0.283 4.133 4.470 -0.091 0.000 0.222 31 S C 1.967 176.467 174.600 -0.166 0.000 1.035 31 S CA 3.763 61.875 58.200 -0.147 0.000 1.025 31 S CB -0.304 62.822 63.200 -0.124 0.000 0.902 31 S HN -0.086 7.895 8.310 -0.223 0.196 0.440 32 L N 1.354 122.403 121.223 -0.290 0.000 1.989 32 L HA -0.333 3.935 4.340 -0.121 0.000 0.211 32 L C 1.560 178.367 176.870 -0.106 0.000 1.071 32 L CA 3.277 57.977 54.840 -0.233 0.000 0.749 32 L CB -0.466 41.389 42.059 -0.341 0.000 0.890 32 L HN -0.440 7.555 8.230 -0.392 0.000 0.431 33 F N -2.705 117.174 119.950 -0.118 0.000 2.134 33 F HA -0.332 4.090 4.527 -0.176 0.000 0.299 33 F C 2.643 178.383 175.800 -0.099 0.000 1.097 33 F CA 1.710 59.623 58.000 -0.145 0.000 1.264 33 F CB -1.489 37.400 39.000 -0.186 0.000 1.001 33 F HN 0.409 8.305 8.300 -0.673 0.000 0.479 34 S N -1.057 114.698 115.700 0.091 0.000 2.399 34 S HA -0.281 4.334 4.470 0.052 -0.115 0.231 34 S C 1.942 176.552 174.600 0.016 0.000 1.022 34 S CA 2.507 60.732 58.200 0.041 0.000 0.983 34 S CB 0.103 63.312 63.200 0.016 0.000 0.803 34 S HN -0.183 8.154 8.310 0.046 0.000 0.480 35 R N 0.074 120.574 120.500 0.001 0.000 2.066 35 R HA -0.251 4.086 4.340 -0.006 0.000 0.232 35 R C 1.890 178.189 176.300 -0.003 0.000 1.131 35 R CA 2.481 58.577 56.100 -0.006 0.000 0.955 35 R CB 0.029 30.320 30.300 -0.015 0.000 0.851 35 R HN -0.471 7.689 8.270 -0.012 0.103 0.432 36 A N -4.128 118.691 122.820 -0.001 0.000 2.070 36 A HA -0.110 4.192 4.320 -0.030 0.000 0.220 36 A C 0.514 178.084 177.584 -0.024 0.000 1.159 36 A CA 1.345 53.367 52.037 -0.025 0.000 0.656 36 A CB 0.360 19.326 19.000 -0.057 0.000 0.800 36 A HN -0.001 8.082 8.150 0.013 0.075 0.453 37 G N -4.198 104.599 108.800 -0.005 0.000 2.253 37 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.209 37 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.209 37 G C -0.390 174.506 174.900 -0.005 0.000 0.997 37 G CA -0.393 44.703 45.100 -0.007 0.000 0.640 37 G HN -0.387 7.770 8.290 0.010 0.140 0.496 38 I N 2.814 123.379 120.570 -0.010 0.000 2.578 38 I HA -0.280 4.120 4.170 -0.032 -0.250 0.286 38 I C -0.708 175.417 176.117 0.014 0.000 1.126 38 I CA 0.854 62.140 61.300 -0.023 0.000 1.380 38 I CB -1.259 36.687 38.000 -0.090 0.000 1.408 38 I HN -0.454 7.674 8.210 -0.010 0.075 0.532 39 S N 6.769 122.475 115.700 0.011 0.000 2.713 39 S HA 0.042 4.534 4.470 0.037 0.000 0.277 39 S C 1.013 175.633 174.600 0.034 0.000 1.168 39 S CA -1.858 56.358 58.200 0.027 0.000 0.994 39 S CB 2.074 65.286 63.200 0.020 0.000 1.054 39 S HN -0.399 8.107 8.310 0.002 -0.195 0.555 40 E N 1.510 121.736 120.200 0.044 0.000 2.070 40 E HA -0.400 3.994 4.350 0.073 0.000 0.197 40 E C 1.513 178.145 176.600 0.053 0.000 1.004 40 E CA 3.770 60.204 56.400 0.056 0.000 0.805 40 E CB -0.250 29.481 29.700 0.051 0.000 0.744 40 E HN 0.709 9.093 8.360 0.039 0.000 0.451 41 A N -1.491 121.352 122.820 0.038 0.000 1.865 41 A HA -0.311 4.030 4.320 0.036 0.000 0.217 41 A C 2.663 180.269 177.584 0.037 0.000 1.191 41 A CA 2.924 54.982 52.037 0.034 0.000 0.623 41 A CB -0.878 18.136 19.000 0.023 0.000 0.826 41 A HN 0.208 8.377 8.150 0.032 0.000 0.444 42 Q N -0.766 119.050 119.800 0.027 0.000 2.096 42 Q HA -0.326 4.028 4.340 0.023 0.000 0.204 42 Q C 2.695 178.721 176.000 0.043 0.000 0.982 42 Q CA 2.765 58.581 55.803 0.021 0.000 0.850 42 Q CB -0.518 28.217 28.738 -0.005 0.000 0.901 42 Q HN -0.136 8.147 8.270 0.021 0.000 0.422 43 L N -3.244 118.007 121.223 0.048 0.000 2.191 43 L HA -0.225 4.181 4.340 0.110 0.000 0.212 43 L C 0.876 177.887 176.870 0.235 0.000 1.103 43 L CA 2.713 57.629 54.840 0.127 0.000 0.769 43 L CB -0.258 41.852 42.059 0.085 0.000 0.908 43 L HN 0.433 8.676 8.230 0.032 0.007 0.438 44 T N -7.581 107.054 114.554 0.135 0.000 3.145 44 T HA 0.102 4.625 4.350 0.122 -0.099 0.255 44 T C -1.040 173.696 174.700 0.061 0.000 1.039 44 T CA -1.324 60.837 62.100 0.101 0.000 0.928 44 T CB -0.211 68.698 68.868 0.068 0.000 1.029 44 T HN -0.415 7.707 8.240 0.095 0.175 0.554 45 D N 0.969 121.414 120.400 0.074 0.000 2.253 45 D HA 0.118 4.777 4.640 0.032 0.000 0.249 45 D C 0.702 177.044 176.300 0.069 0.000 1.049 45 D CA -1.267 52.764 54.000 0.052 0.000 0.929 45 D CB 2.699 43.526 40.800 0.043 0.000 1.176 45 D HN -0.519 7.707 8.370 0.094 0.200 0.437 46 A N 4.637 127.484 122.820 0.045 0.000 1.828 46 A HA -0.146 4.391 4.320 0.046 -0.190 0.215 46 A C 1.740 179.384 177.584 0.101 0.000 1.203 46 A CA 3.314 55.384 52.037 0.055 0.000 0.614 46 A CB 0.104 19.117 19.000 0.022 0.000 0.844 46 A HN 0.472 8.639 8.150 0.028 0.000 0.445 47 E N -1.966 118.277 120.200 0.071 0.000 2.106 47 E HA -0.337 4.065 4.350 0.086 0.000 0.192 47 E C 1.849 178.493 176.600 0.074 0.000 0.984 47 E CA 2.723 59.166 56.400 0.072 0.000 0.806 47 E CB -0.851 28.875 29.700 0.045 0.000 0.750 47 E HN 0.428 8.818 8.360 0.051 0.000 0.458 48 T N 2.058 116.651 114.554 0.064 0.000 2.595 48 T HA -0.407 3.957 4.350 0.023 0.000 0.264 48 T C 2.069 176.814 174.700 0.075 0.000 1.058 48 T CA 4.767 66.896 62.100 0.047 0.000 1.166 48 T CB -0.359 68.529 68.868 0.032 0.000 0.863 48 T HN -0.445 7.831 8.240 0.059 0.000 0.415 49 S N 1.264 117.057 115.700 0.155 0.000 2.383 49 S HA -0.322 4.308 4.470 0.268 0.000 0.227 49 S C 1.861 176.513 174.600 0.088 0.000 1.026 49 S CA 3.708 62.049 58.200 0.235 0.000 0.981 49 S CB -0.233 63.203 63.200 0.393 0.000 0.818 49 S HN -0.405 8.001 8.310 0.160 0.000 0.472 50 K N 2.956 123.492 120.400 0.227 0.000 2.063 50 K HA -0.269 4.170 4.320 0.198 0.000 0.208 50 K C 2.443 179.052 176.600 0.015 0.000 1.048 50 K CA 3.312 59.712 56.287 0.188 0.000 0.928 50 K CB -0.115 32.549 32.500 0.274 0.000 0.713 50 K HN -0.374 8.024 8.250 0.268 0.013 0.442 51 L N -2.355 118.894 121.223 0.043 0.000 2.341 51 L HA -0.203 4.153 4.340 0.026 0.000 0.214 51 L C 2.398 179.293 176.870 0.041 0.000 1.115 51 L CA 2.222 57.081 54.840 0.032 0.000 0.820 51 L CB 0.109 42.188 42.059 0.035 0.000 0.944 51 L HN -0.535 7.729 8.230 0.067 0.006 0.452 52 I N 0.114 120.700 120.570 0.026 0.000 2.252 52 I HA -0.586 3.593 4.170 0.015 0.000 0.245 52 I C 1.406 177.630 176.117 0.179 0.000 1.102 52 I CA 4.344 65.679 61.300 0.058 0.000 1.385 52 I CB -0.192 37.798 38.000 -0.017 0.000 1.064 52 I HN -0.003 8.128 8.210 0.022 0.092 0.414 53 Y N 0.509 120.722 120.300 -0.145 0.000 2.145 53 Y HA -0.575 3.959 4.550 -0.027 0.000 0.286 53 Y C 1.304 177.124 175.900 -0.134 0.000 1.145 53 Y CA 3.331 61.276 58.100 -0.260 0.000 1.148 53 Y CB -0.216 37.679 38.460 -0.943 0.000 0.981 53 Y HN 0.205 8.416 8.280 -0.115 0.000 0.507 54 D N -0.813 119.409 120.400 -0.296 0.000 2.149 54 D HA -0.436 3.918 4.640 -0.477 0.000 0.198 54 D C 1.893 178.071 176.300 -0.202 0.000 0.990 54 D CA 3.447 57.274 54.000 -0.289 0.000 0.839 54 D CB -0.173 40.569 40.800 -0.096 0.000 0.948 54 D HN -0.376 7.919 8.370 -0.126 0.000 0.460 55 F N 0.324 120.161 119.950 -0.189 0.000 2.043 55 F HA -0.452 4.009 4.527 -0.109 0.000 0.297 55 F C 1.251 176.961 175.800 -0.149 0.000 1.121 55 F CA 3.566 61.492 58.000 -0.122 0.000 1.199 55 F CB 0.208 39.179 39.000 -0.048 0.000 0.968 55 F HN -0.329 7.854 8.300 0.127 0.192 0.478 56 I N -1.771 118.753 120.570 -0.078 0.000 2.264 56 I HA -0.629 3.371 4.170 -0.284 0.000 0.248 56 I C 1.687 177.575 176.117 -0.381 0.000 1.111 56 I CA 3.744 64.936 61.300 -0.181 0.000 1.382 56 I CB -0.171 37.890 38.000 0.101 0.000 1.060 56 I HN 0.026 8.296 8.210 0.209 0.066 0.418 57 E N -1.073 118.798 120.200 -0.548 0.000 2.274 57 E HA -0.352 3.530 4.350 -0.780 0.000 0.194 57 E C 2.589 178.894 176.600 -0.492 0.000 0.996 57 E CA 2.528 58.514 56.400 -0.690 0.000 0.840 57 E CB -0.202 28.973 29.700 -0.874 0.000 0.772 57 E HN -0.112 7.795 8.360 -0.588 0.100 0.491 58 D N -0.072 120.082 120.400 -0.411 0.000 2.144 58 D HA -0.182 4.300 4.640 -0.264 0.000 0.199 58 D C 1.322 177.449 176.300 -0.289 0.000 0.984 58 D CA 2.606 56.418 54.000 -0.314 0.000 0.834 58 D CB 0.002 40.631 40.800 -0.285 0.000 0.955 58 D HN -0.294 7.665 8.370 -0.431 0.152 0.465 59 Q N -3.329 116.262 119.800 -0.349 0.000 2.403 59 Q HA -0.012 4.201 4.340 -0.212 0.000 0.203 59 Q C 0.229 176.122 176.000 -0.178 0.000 0.932 59 Q CA 0.160 55.807 55.803 -0.260 0.000 0.945 59 Q CB 0.445 29.003 28.738 -0.301 0.000 1.045 59 Q HN -0.618 7.383 8.270 -0.449 0.000 0.511 60 G N -4.882 103.801 108.800 -0.195 0.000 2.352 60 G HA2 -0.214 3.703 3.960 -0.072 0.000 0.204 60 G HA3 -0.214 3.721 3.960 -0.041 0.000 0.204 60 G C -1.350 173.538 174.900 -0.021 0.000 1.004 60 G CA -0.313 44.733 45.100 -0.089 0.000 0.648 60 G HN -0.366 7.553 8.290 -0.279 0.204 0.491 61 G N -1.964 106.780 108.800 -0.092 0.000 2.350 61 G HA2 -0.065 3.834 3.960 -0.102 0.000 0.282 61 G HA3 -0.065 4.232 3.960 0.266 -0.177 0.282 61 G C -1.088 173.848 174.900 0.060 0.000 1.314 61 G CA -0.031 45.093 45.100 0.041 0.000 0.915 61 G HN -0.771 7.370 8.290 -0.152 0.058 0.499 62 L N 1.430 122.745 121.223 0.153 0.000 2.005 62 L HA -0.296 4.119 4.340 0.125 0.000 0.207 62 L C 1.782 178.697 176.870 0.074 0.000 1.072 62 L CA 3.538 58.456 54.840 0.130 0.000 0.744 62 L CB -0.074 42.088 42.059 0.173 0.000 0.895 62 L HN 0.386 8.759 8.230 0.238 0.000 0.433 63 E N -2.291 117.952 120.200 0.073 0.000 2.153 63 E HA -0.464 3.906 4.350 0.035 0.000 0.194 63 E C 1.941 178.553 176.600 0.021 0.000 0.988 63 E CA 2.646 59.071 56.400 0.042 0.000 0.811 63 E CB -1.240 28.485 29.700 0.042 0.000 0.746 63 E HN 0.180 8.600 8.360 0.099 0.000 0.466 64 A N -1.231 121.599 122.820 0.016 0.000 1.858 64 A HA -0.152 4.162 4.320 -0.010 0.000 0.216 64 A C 2.293 179.859 177.584 -0.030 0.000 1.190 64 A CA 2.974 55.002 52.037 -0.014 0.000 0.617 64 A CB -0.858 18.120 19.000 -0.036 0.000 0.827 64 A HN -0.063 7.985 8.150 0.035 0.123 0.443 65 V N -5.028 114.867 119.914 -0.033 0.000 2.667 65 V HA -0.447 3.646 4.120 -0.045 0.000 0.252 65 V C 1.862 177.957 176.094 0.001 0.000 1.065 65 V CA 3.211 65.498 62.300 -0.021 0.000 1.083 65 V CB -0.452 31.380 31.823 0.015 0.000 0.692 65 V HN -0.649 7.526 8.190 -0.024 0.000 0.468 66 R N -0.959 119.541 120.500 -0.001 0.000 2.092 66 R HA -0.384 3.945 4.340 -0.019 0.000 0.231 66 R C 2.490 178.785 176.300 -0.008 0.000 1.119 66 R CA 3.660 59.755 56.100 -0.009 0.000 0.970 66 R CB -0.181 30.116 30.300 -0.005 0.000 0.864 66 R HN -0.581 7.672 8.270 0.005 0.019 0.440 67 Q N -1.717 118.079 119.800 -0.006 0.000 2.167 67 Q HA -0.206 4.130 4.340 -0.006 0.000 0.202 67 Q C 2.973 178.968 176.000 -0.008 0.000 0.970 67 Q CA 2.461 58.260 55.803 -0.007 0.000 0.855 67 Q CB -0.832 27.902 28.738 -0.008 0.000 0.911 67 Q HN -0.179 7.979 8.270 -0.006 0.109 0.438 68 E N 0.147 120.342 120.200 -0.009 0.000 2.209 68 E HA -0.271 4.131 4.350 -0.007 -0.056 0.196 68 E C 2.446 179.048 176.600 0.003 0.000 0.993 68 E CA 2.661 59.058 56.400 -0.004 0.000 0.819 68 E CB -0.588 29.112 29.700 -0.000 0.000 0.745 68 E HN -0.418 7.843 8.360 -0.012 0.092 0.477 69 M N -2.116 117.484 119.600 0.000 0.000 2.149 69 M HA -0.254 4.227 4.480 0.001 0.000 0.261 69 M C 1.329 177.627 176.300 -0.005 0.000 1.064 69 M CA 3.311 58.609 55.300 -0.004 0.000 1.102 69 M CB -0.046 32.545 32.600 -0.015 0.000 1.369 69 M HN -0.789 7.366 8.290 -0.002 0.133 0.408 70 R N -5.991 114.506 120.500 -0.005 0.000 2.468 70 R HA 0.154 4.491 4.340 -0.005 0.000 0.280 70 R C -0.320 175.977 176.300 -0.004 0.000 0.963 70 R CA 0.122 56.219 56.100 -0.005 0.000 1.083 70 R CB 0.112 30.409 30.300 -0.006 0.000 1.200 70 R HN -0.452 7.679 8.270 -0.006 0.135 0.541 71 R N -1.994 118.504 120.500 -0.003 0.000 4.126 71 R HA 0.115 4.452 4.340 -0.004 0.000 0.128 71 R C -1.047 175.252 176.300 -0.002 0.000 0.687 71 R CA -0.197 55.900 56.100 -0.004 0.000 1.049 71 R CB 2.389 32.685 30.300 -0.007 0.000 1.559 71 R HN -0.181 7.879 8.270 -0.002 0.208 0.455 72 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 72 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 72 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 72 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 72 Q HN 0.000 8.143 8.270 -0.001 0.126 0.481