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 2ked_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcALQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKALNK 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 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 P HA 0.138 4.543 4.420 -0.025 0.000 0.236 2 P C -1.299 175.985 177.300 -0.027 0.000 1.177 2 P CA -0.000 63.090 63.100 -0.017 0.000 0.773 2 P CB 0.206 31.902 31.700 -0.005 0.000 0.878 3 V N -1.083 118.824 119.914 -0.012 0.000 5.979 3 V HA -0.252 3.872 4.120 0.007 0.000 0.296 3 V C -1.111 174.978 176.094 -0.008 0.000 0.582 3 V CA 1.545 63.839 62.300 -0.009 0.000 0.932 3 V CB -1.311 30.499 31.823 -0.022 0.000 1.005 3 V HN 0.100 8.218 8.190 -0.002 0.070 0.511 4 S N 1.975 117.696 115.700 0.034 0.000 2.511 4 S HA 0.098 4.644 4.470 0.127 0.000 0.283 4 S C -1.826 172.835 174.600 0.102 0.000 1.078 4 S CA -0.136 58.123 58.200 0.099 0.000 0.994 4 S CB 0.649 63.926 63.200 0.129 0.000 1.171 4 S HN -0.323 8.008 8.310 0.034 0.000 0.444 5 L N 6.705 127.992 121.223 0.107 0.000 2.495 5 L HA 0.241 4.620 4.340 0.065 0.000 0.248 5 L C -0.808 176.106 176.870 0.073 0.000 1.229 5 L CA 0.204 55.088 54.840 0.073 0.000 0.942 5 L CB -0.026 42.063 42.059 0.051 0.000 1.242 5 L HN 0.422 8.728 8.230 0.126 0.000 0.484 6 S N 0.818 116.564 115.700 0.076 0.000 3.477 6 S HA -0.323 4.146 4.470 -0.001 0.000 0.426 6 S C -0.643 173.972 174.600 0.025 0.000 0.874 6 S CA 0.882 59.095 58.200 0.022 0.000 1.341 6 S CB -1.547 61.649 63.200 -0.007 0.000 0.917 6 S HN 0.404 8.767 8.310 0.087 0.000 0.607 7 Y N -0.334 119.969 120.300 0.005 0.000 2.650 7 Y HA -0.082 4.470 4.550 0.004 0.000 0.342 7 Y C 0.035 175.934 175.900 -0.000 0.000 1.110 7 Y CA -0.518 57.584 58.100 0.004 0.000 1.438 7 Y CB -0.424 38.040 38.460 0.006 0.000 1.181 7 Y HN -0.309 8.109 8.280 0.229 0.000 0.526 8 R N 3.076 123.587 120.500 0.019 0.000 2.254 8 R HA 0.115 4.391 4.340 -0.107 0.000 0.195 8 R C -0.552 175.762 176.300 0.024 0.000 0.957 8 R CA 0.460 56.542 56.100 -0.030 0.000 1.024 8 R CB 0.042 30.336 30.300 -0.011 0.000 0.952 8 R HN 0.499 8.814 8.270 0.076 0.000 0.484 9 c N 0.604 119.261 118.600 0.095 0.000 2.455 9 c HA 0.302 4.900 4.570 0.047 0.000 0.320 9 c C -1.549 172.600 174.090 0.099 0.000 1.226 9 c CA -2.784 53.589 56.329 0.073 0.000 1.569 9 c CB 1.145 43.681 42.510 0.043 0.000 2.200 9 c HN -0.440 7.831 8.230 0.147 0.047 0.491 10 P HA -0.079 4.382 4.420 0.068 0.000 0.213 10 P C -1.096 176.082 177.300 -0.204 0.000 1.170 10 P CA 0.797 63.885 63.100 -0.021 0.000 0.893 10 P CB 0.678 32.351 31.700 -0.045 0.000 0.784 11 c N -0.617 117.779 118.600 -0.340 0.000 2.223 11 c HA 0.173 4.156 4.570 -0.978 0.000 0.324 11 c C 0.252 173.930 174.090 -0.687 0.000 1.196 11 c CA -0.495 55.374 56.329 -0.766 0.000 1.628 11 c CB -1.808 40.109 42.510 -0.989 0.000 2.229 11 c HN 0.020 8.457 8.230 -0.225 -0.342 0.486 12 R N 6.436 126.622 120.500 -0.523 0.000 2.334 12 R HA 0.033 4.279 4.340 -0.155 0.000 0.216 12 R C -1.701 174.512 176.300 -0.145 0.000 0.905 12 R CA -0.155 55.826 56.100 -0.197 0.000 1.064 12 R CB 0.597 30.902 30.300 0.008 0.000 1.046 12 R HN 0.577 8.532 8.270 -0.524 0.000 0.508 13 F N -6.460 113.223 119.950 -0.445 0.000 2.601 13 F HA 0.474 4.919 4.527 -0.136 0.000 0.309 13 F C -2.155 173.297 175.800 -0.581 0.000 1.089 13 F CA -2.735 55.074 58.000 -0.319 0.000 0.940 13 F CB 2.068 40.968 39.000 -0.167 0.000 1.273 13 F HN -0.675 6.812 8.300 -1.225 0.078 0.450 14 F N -1.392 118.629 119.950 0.119 0.000 2.588 14 F HA 0.292 4.975 4.527 -0.009 -0.161 0.310 14 F C -0.976 174.902 175.800 0.130 0.000 1.082 14 F CA -1.107 56.922 58.000 0.049 0.000 0.929 14 F CB 3.904 42.894 39.000 -0.016 0.000 1.254 14 F HN -0.231 8.258 8.300 0.314 0.000 0.455 15 E N 3.140 123.523 120.200 0.306 0.000 2.194 15 E HA 0.305 4.789 4.350 0.223 0.000 0.284 15 E C -1.054 175.670 176.600 0.208 0.000 1.035 15 E CA -1.406 55.136 56.400 0.236 0.000 0.836 15 E CB 0.523 30.349 29.700 0.209 0.000 1.070 15 E HN 1.081 9.491 8.360 0.290 0.125 0.401 16 S N 4.406 120.221 115.700 0.191 0.000 2.608 16 S HA -0.010 4.549 4.470 0.149 0.000 0.291 16 S C -0.679 174.075 174.600 0.256 0.000 1.146 16 S CA -0.345 57.961 58.200 0.176 0.000 1.043 16 S CB 1.018 64.299 63.200 0.135 0.000 1.037 16 S HN 0.177 8.599 8.310 0.186 0.000 0.520 17 H N 1.015 120.166 119.070 0.135 0.000 3.094 17 H HA -0.175 4.482 4.556 0.168 0.000 0.336 17 H C -2.110 173.318 175.328 0.167 0.000 1.069 17 H CA 0.541 56.675 56.048 0.143 0.000 1.079 17 H CB -0.931 28.884 29.762 0.089 0.000 1.599 17 H HN 0.423 8.843 8.280 0.233 0.000 0.380 18 V N 2.068 122.078 119.914 0.160 0.000 3.102 18 V HA 0.101 4.259 4.120 0.062 0.000 0.312 18 V C -2.255 173.781 176.094 -0.096 0.000 1.135 18 V CA -1.726 60.671 62.300 0.161 0.000 1.022 18 V CB 3.046 35.117 31.823 0.413 0.000 1.056 18 V HN -0.505 7.861 8.190 0.293 0.000 0.436 19 A N 0.977 123.585 122.820 -0.353 0.000 2.330 19 A HA 0.548 4.357 4.320 -0.851 0.000 0.327 19 A C -0.909 175.994 177.584 -1.135 0.000 1.155 19 A CA -1.618 49.995 52.037 -0.707 0.000 0.803 19 A CB 2.196 20.955 19.000 -0.402 0.000 1.208 19 A HN 0.131 8.410 8.150 -0.209 -0.254 0.477 20 R N 3.984 123.544 120.500 -1.567 0.000 2.127 20 R HA -0.345 2.924 4.340 -1.786 0.000 0.238 20 R C 0.339 176.317 176.300 -0.537 0.000 1.134 20 R CA 2.137 57.498 56.100 -1.232 0.000 0.975 20 R CB -0.909 28.988 30.300 -0.671 0.000 0.865 20 R HN 0.656 8.021 8.270 -1.508 0.000 0.447 21 A N -6.393 116.181 122.820 -0.410 0.000 2.123 21 A HA -0.081 4.132 4.320 -0.177 0.000 0.214 21 A C -0.279 177.198 177.584 -0.179 0.000 1.152 21 A CA 1.384 53.284 52.037 -0.228 0.000 0.728 21 A CB 0.281 19.176 19.000 -0.175 0.000 0.814 21 A HN -0.045 7.796 8.150 -0.474 0.025 0.464 22 N N -3.292 115.281 118.700 -0.213 0.000 2.392 22 N HA -0.052 4.633 4.740 -0.092 0.000 0.177 22 N C -0.546 174.914 175.510 -0.083 0.000 1.066 22 N CA 0.605 53.581 53.050 -0.123 0.000 0.895 22 N CB 0.604 39.030 38.487 -0.101 0.000 0.988 22 N HN -0.596 7.475 8.380 -0.308 0.124 0.457 23 V N 1.289 121.136 119.914 -0.112 0.000 2.498 23 V HA -0.100 4.138 4.120 0.001 -0.118 0.279 23 V C -0.585 175.504 176.094 -0.009 0.000 1.048 23 V CA 0.802 63.082 62.300 -0.033 0.000 0.967 23 V CB 0.617 32.446 31.823 0.011 0.000 0.988 23 V HN -0.826 7.202 8.190 -0.210 0.036 0.473 24 K N 5.185 125.607 120.400 0.037 0.000 2.166 24 K HA -0.055 4.287 4.320 0.037 0.000 0.201 24 K C 0.259 176.944 176.600 0.142 0.000 1.052 24 K CA 1.150 57.477 56.287 0.065 0.000 0.969 24 K CB 0.728 33.268 32.500 0.068 0.000 0.761 24 K HN 0.565 8.842 8.250 0.045 0.000 0.459 25 H N -0.302 118.776 119.070 0.012 0.000 3.017 25 H HA 0.184 4.754 4.556 0.023 0.000 0.340 25 H C -2.603 172.733 175.328 0.012 0.000 1.014 25 H CA -0.175 55.884 56.048 0.018 0.000 1.341 25 H CB 1.966 31.741 29.762 0.022 0.000 1.739 25 H HN -0.656 7.701 8.280 0.129 0.000 0.506 26 L N 6.204 127.298 121.223 -0.216 0.000 2.309 26 L HA 0.422 4.719 4.340 -0.266 -0.116 0.282 26 L C -0.790 175.854 176.870 -0.376 0.000 1.036 26 L CA -0.645 54.017 54.840 -0.298 0.000 0.806 26 L CB 1.768 43.620 42.059 -0.344 0.000 1.220 26 L HN 0.404 8.636 8.230 0.005 0.000 0.429 27 K N 3.915 124.134 120.400 -0.301 0.000 2.716 27 K HA 0.283 4.557 4.320 -0.076 0.000 0.249 27 K C -1.943 174.616 176.600 -0.068 0.000 1.004 27 K CA -1.570 54.614 56.287 -0.172 0.000 0.968 27 K CB 2.314 34.677 32.500 -0.229 0.000 1.214 27 K HN 0.951 8.949 8.250 -0.254 0.100 0.476 28 I N 5.121 125.691 120.570 0.000 0.000 2.395 28 I HA 0.018 4.268 4.170 -0.006 -0.083 0.289 28 I C -0.963 175.163 176.117 0.016 0.000 1.023 28 I CA 0.015 61.324 61.300 0.015 0.000 1.350 28 I CB 0.746 38.779 38.000 0.056 0.000 1.409 28 I HN 0.386 8.619 8.210 0.039 0.000 0.507 29 L N 9.143 130.373 121.223 0.012 0.000 2.319 29 L HA 0.481 4.829 4.340 0.014 0.000 0.281 29 L C -2.596 174.286 176.870 0.020 0.000 1.005 29 L CA -1.794 53.054 54.840 0.013 0.000 0.828 29 L CB 3.103 45.163 42.059 0.003 0.000 1.227 29 L HN 1.103 9.230 8.230 0.013 0.111 0.415 30 N N 5.036 123.746 118.700 0.017 0.000 2.438 30 N HA 0.271 5.149 4.740 0.022 -0.125 0.282 30 N C -0.716 174.803 175.510 0.016 0.000 1.037 30 N CA -1.199 51.861 53.050 0.016 0.000 0.942 30 N CB 1.315 39.807 38.487 0.009 0.000 1.136 30 N HN 0.375 8.764 8.380 0.015 0.000 0.481 31 T N 4.900 119.466 114.554 0.020 0.000 2.824 31 T HA 0.494 4.852 4.350 0.013 0.000 0.282 31 T C -1.320 173.390 174.700 0.016 0.000 0.993 31 T CA -2.922 59.189 62.100 0.018 0.000 0.967 31 T CB 1.184 70.067 68.868 0.024 0.000 0.960 31 T HN 0.221 8.369 8.240 0.027 0.108 0.441 32 P HA -0.288 4.135 4.420 0.004 0.000 0.222 32 P C 0.020 177.325 177.300 0.009 0.000 1.147 32 P CA 2.724 65.828 63.100 0.007 0.000 0.958 32 P CB 0.226 31.929 31.700 0.005 0.000 0.788 33 N N -5.049 113.659 118.700 0.014 0.000 2.166 33 N HA 0.085 4.832 4.740 0.011 0.000 0.213 33 N C -0.023 175.502 175.510 0.026 0.000 1.222 33 N CA 0.060 53.119 53.050 0.015 0.000 0.900 33 N CB 0.963 39.458 38.487 0.014 0.000 1.055 33 N HN 0.387 8.776 8.380 0.015 0.000 0.515 34 c N 0.159 118.780 118.600 0.035 0.000 2.697 34 c HA 0.216 4.823 4.570 0.063 0.000 0.267 34 c C -0.665 173.468 174.090 0.072 0.000 1.278 34 c CA -1.101 55.264 56.329 0.059 0.000 1.708 34 c CB -1.904 40.641 42.510 0.059 0.000 1.860 34 c HN -0.145 8.103 8.230 0.029 0.000 0.589 35 A N -2.608 120.235 122.820 0.037 0.000 6.365 35 A HA -0.323 3.999 4.320 0.004 0.000 0.240 35 A C -2.373 175.226 177.584 0.026 0.000 2.238 35 A CA 0.337 52.384 52.037 0.017 0.000 0.699 35 A CB -0.829 18.166 19.000 -0.009 0.000 0.959 35 A HN -0.292 7.801 8.150 0.028 0.073 0.362 36 L N 0.711 121.931 121.223 -0.006 0.000 2.361 36 L HA -0.024 4.323 4.340 0.012 0.000 0.278 36 L C -1.038 175.847 176.870 0.024 0.000 1.113 36 L CA 1.006 55.844 54.840 -0.003 0.000 0.849 36 L CB 0.176 42.213 42.059 -0.036 0.000 1.155 36 L HN -0.007 8.202 8.230 -0.035 0.000 0.452 37 Q N 6.632 126.486 119.800 0.089 0.000 2.330 37 Q HA 0.318 4.904 4.340 0.410 0.000 0.269 37 Q C -1.124 174.938 176.000 0.104 0.000 1.022 37 Q CA -1.085 54.850 55.803 0.220 0.000 0.796 37 Q CB 3.482 32.334 28.738 0.189 0.000 1.271 37 Q HN 0.788 8.989 8.270 0.060 0.105 0.450 38 I N 3.891 124.528 120.570 0.112 0.000 2.392 38 I HA 0.029 4.199 4.170 -0.000 0.000 0.295 38 I C -1.351 174.764 176.117 -0.004 0.000 0.985 38 I CA -0.458 60.853 61.300 0.019 0.000 1.221 38 I CB 1.522 39.502 38.000 -0.033 0.000 1.366 38 I HN 0.145 8.485 8.210 0.216 0.000 0.467 39 V N 7.640 127.527 119.914 -0.046 0.000 2.417 39 V HA 0.703 4.967 4.120 -0.051 -0.174 0.291 39 V C -1.885 174.155 176.094 -0.091 0.000 1.024 39 V CA -1.756 60.507 62.300 -0.062 0.000 0.861 39 V CB 1.767 33.553 31.823 -0.063 0.000 0.985 39 V HN 0.647 8.693 8.190 -0.055 0.111 0.436 40 A N 7.033 129.824 122.820 -0.049 0.000 2.486 40 A HA 1.033 5.471 4.320 -0.137 -0.200 0.300 40 A C -2.285 175.303 177.584 0.007 0.000 1.048 40 A CA -1.425 50.583 52.037 -0.050 0.000 0.696 40 A CB 4.333 23.334 19.000 0.003 0.000 1.278 40 A HN 1.212 9.353 8.150 -0.014 0.000 0.405 41 R N 1.683 122.196 120.500 0.021 0.000 2.532 41 R HA 0.940 5.527 4.340 0.053 -0.215 0.295 41 R C -0.259 176.075 176.300 0.056 0.000 0.968 41 R CA -2.150 53.984 56.100 0.056 0.000 0.916 41 R CB 3.244 33.593 30.300 0.081 0.000 1.124 41 R HN 0.093 8.363 8.270 -0.000 0.000 0.463 42 L N 1.975 123.226 121.223 0.046 0.000 2.439 42 L HA 0.340 4.830 4.340 0.022 -0.137 0.261 42 L C 0.952 177.837 176.870 0.025 0.000 1.153 42 L CA 0.020 54.878 54.840 0.030 0.000 0.808 42 L CB 0.334 42.408 42.059 0.025 0.000 1.126 42 L HN 0.354 8.613 8.230 0.048 0.000 0.460 43 K N 2.027 122.433 120.400 0.010 0.000 1.974 43 K HA -0.255 4.074 4.320 0.016 0.000 0.211 43 K C 1.521 178.124 176.600 0.006 0.000 1.039 43 K CA 3.492 59.783 56.287 0.007 0.000 0.947 43 K CB 0.109 32.604 32.500 -0.007 0.000 0.735 43 K HN 0.573 8.717 8.250 -0.003 0.104 0.441 44 N N -2.207 116.492 118.700 -0.001 0.000 2.290 44 N HA -0.152 4.589 4.740 0.000 0.000 0.179 44 N C 1.113 176.626 175.510 0.004 0.000 1.016 44 N CA 1.856 54.906 53.050 -0.000 0.000 0.871 44 N CB 0.183 38.667 38.487 -0.005 0.000 0.987 44 N HN 0.039 8.416 8.380 -0.006 0.000 0.431 45 N N -0.799 117.905 118.700 0.006 0.000 2.354 45 N HA -0.135 4.609 4.740 0.007 0.000 0.179 45 N C -0.310 175.209 175.510 0.015 0.000 1.021 45 N CA -0.082 52.974 53.050 0.010 0.000 0.887 45 N CB 0.102 38.597 38.487 0.013 0.000 0.974 45 N HN -0.135 8.248 8.380 0.005 0.000 0.437 46 N N -3.670 115.041 118.700 0.019 0.000 2.713 46 N HA -0.374 4.600 4.740 0.031 -0.215 0.251 46 N C -1.736 173.792 175.510 0.031 0.000 1.117 46 N CA 1.101 54.166 53.050 0.026 0.000 0.770 46 N CB -1.194 37.305 38.487 0.020 0.000 1.137 46 N HN 0.131 8.420 8.380 0.018 0.101 0.566 47 R N -2.162 118.358 120.500 0.033 0.000 2.459 47 R HA -0.021 4.340 4.340 0.035 0.000 0.281 47 R C -0.667 175.666 176.300 0.054 0.000 1.050 47 R CA -0.527 55.596 56.100 0.039 0.000 1.055 47 R CB 0.753 31.073 30.300 0.034 0.000 1.045 47 R HN -0.382 7.850 8.270 0.030 0.056 0.495 48 Q N 3.591 123.428 119.800 0.063 0.000 2.322 48 Q HA 0.289 4.815 4.340 0.060 -0.150 0.256 48 Q C -0.539 175.528 176.000 0.111 0.000 0.960 48 Q CA -0.266 55.580 55.803 0.073 0.000 0.934 48 Q CB 0.747 29.526 28.738 0.068 0.000 1.200 48 Q HN 0.258 8.562 8.270 0.057 0.000 0.435 49 V N 0.642 120.616 119.914 0.101 0.000 2.960 49 V HA 0.582 4.911 4.120 0.244 -0.063 0.315 49 V C -1.824 174.311 176.094 0.068 0.000 1.087 49 V CA -2.978 59.408 62.300 0.144 0.000 0.982 49 V CB 3.247 35.155 31.823 0.141 0.000 1.039 49 V HN 1.011 9.130 8.190 0.071 0.113 0.437 50 c N 2.355 120.974 118.600 0.032 0.000 2.295 50 c HA 0.832 5.599 4.570 -0.056 -0.231 0.331 50 c C 0.172 174.347 174.090 0.142 0.000 1.280 50 c CA -1.197 55.092 56.329 -0.066 0.000 1.746 50 c CB -0.710 41.490 42.510 -0.516 0.000 2.328 50 c HN 0.361 8.995 8.230 0.134 -0.324 0.521 51 I N 3.725 124.388 120.570 0.153 0.000 2.437 51 I HA 0.292 4.560 4.170 0.164 0.000 0.298 51 I C -1.161 175.020 176.117 0.106 0.000 0.984 51 I CA -0.837 60.536 61.300 0.122 0.000 1.214 51 I CB 2.191 40.188 38.000 -0.005 0.000 1.365 51 I HN 0.975 9.097 8.210 0.095 0.144 0.469 52 D N 5.252 125.646 120.400 -0.009 0.000 2.312 52 D HA 0.273 4.605 4.640 -0.513 0.000 0.252 52 D C -0.380 175.767 176.300 -0.255 0.000 1.150 52 D CA -2.190 51.662 54.000 -0.246 0.000 0.870 52 D CB 2.316 42.994 40.800 -0.203 0.000 1.153 52 D HN -0.293 8.097 8.370 0.033 0.000 0.457 53 P HA 0.012 4.310 4.420 -0.204 0.000 0.252 53 P C -0.955 176.228 177.300 -0.194 0.000 1.265 53 P CA 0.485 63.458 63.100 -0.212 0.000 0.775 53 P CB -0.439 31.157 31.700 -0.173 0.000 1.128 54 K N -3.485 116.794 120.400 -0.201 0.000 2.374 54 K HA 0.127 4.367 4.320 -0.133 0.000 0.202 54 K C 0.196 176.709 176.600 -0.145 0.000 1.040 54 K CA -0.818 55.378 56.287 -0.151 0.000 1.085 54 K CB 0.546 32.968 32.500 -0.130 0.000 0.873 54 K HN -0.545 7.679 8.250 -0.225 -0.110 0.539 55 L N 1.186 122.286 121.223 -0.206 0.000 2.485 55 L HA -0.115 4.158 4.340 -0.112 0.000 0.275 55 L C 1.008 177.739 176.870 -0.231 0.000 1.207 55 L CA 0.268 54.972 54.840 -0.227 0.000 0.855 55 L CB 0.386 42.207 42.059 -0.397 0.000 1.114 55 L HN -0.678 7.347 8.230 -0.241 0.061 0.485 56 K N 3.596 123.942 120.400 -0.089 0.000 2.032 56 K HA -0.335 3.968 4.320 -0.028 0.000 0.209 56 K C 1.605 178.216 176.600 0.019 0.000 1.048 56 K CA 3.623 59.904 56.287 -0.010 0.000 0.927 56 K CB 0.106 32.646 32.500 0.066 0.000 0.712 56 K HN 0.390 8.625 8.250 -0.025 0.000 0.441 57 W N -3.729 117.575 121.300 0.007 0.000 2.425 57 W HA -0.071 4.867 4.660 0.024 -0.263 0.277 57 W C 1.699 178.247 176.519 0.049 0.000 1.231 57 W CA 1.480 58.835 57.345 0.017 0.000 1.248 57 W CB -1.352 28.104 29.460 -0.007 0.000 1.117 57 W HN 0.008 8.300 8.180 0.187 0.000 0.568 58 I N 1.849 121.996 120.570 -0.705 0.000 2.315 58 I HA -0.400 3.457 4.170 -0.520 0.000 0.248 58 I C 2.108 178.140 176.117 -0.142 0.000 1.117 58 I CA 1.896 62.847 61.300 -0.582 0.000 1.404 58 I CB -1.338 36.219 38.000 -0.740 0.000 1.071 58 I HN -0.569 6.954 8.210 -0.965 0.108 0.419 59 Q N -0.381 119.346 119.800 -0.122 0.000 2.061 59 Q HA -0.360 3.945 4.340 -0.058 0.000 0.204 59 Q C 2.956 178.958 176.000 0.004 0.000 0.984 59 Q CA 2.952 58.726 55.803 -0.049 0.000 0.846 59 Q CB -1.039 27.674 28.738 -0.040 0.000 0.902 59 Q HN 0.210 8.267 8.270 -0.173 0.109 0.421 60 E N -0.200 120.030 120.200 0.050 0.000 2.085 60 E HA -0.394 3.986 4.350 0.050 0.000 0.194 60 E C 2.223 178.885 176.600 0.103 0.000 0.994 60 E CA 2.881 59.332 56.400 0.085 0.000 0.801 60 E CB -0.339 29.444 29.700 0.139 0.000 0.743 60 E HN -0.364 8.026 8.360 0.050 0.000 0.453 61 Y N 0.978 121.290 120.300 0.020 0.000 2.097 61 Y HA -0.430 4.158 4.550 0.063 0.000 0.282 61 Y C 1.493 177.387 175.900 -0.009 0.000 1.152 61 Y CA 3.513 61.627 58.100 0.023 0.000 1.136 61 Y CB 0.054 38.516 38.460 0.003 0.000 0.975 61 Y HN -0.460 7.868 8.280 0.231 0.091 0.498 62 L N -3.179 117.957 121.223 -0.144 0.000 2.156 62 L HA -0.371 3.693 4.340 -0.461 0.000 0.208 62 L C 2.502 179.274 176.870 -0.163 0.000 1.095 62 L CA 3.431 58.132 54.840 -0.232 0.000 0.770 62 L CB -0.647 41.353 42.059 -0.098 0.000 0.914 62 L HN 0.093 8.353 8.230 0.049 0.000 0.439 63 E N -0.380 119.766 120.200 -0.090 0.000 2.058 63 E HA -0.422 3.892 4.350 -0.060 0.000 0.194 63 E C 2.505 179.059 176.600 -0.077 0.000 0.997 63 E CA 2.997 59.359 56.400 -0.063 0.000 0.801 63 E CB -0.743 28.941 29.700 -0.028 0.000 0.746 63 E HN 0.334 8.554 8.360 -0.058 0.105 0.450 64 K N -0.084 120.265 120.400 -0.086 0.000 1.965 64 K HA -0.298 3.993 4.320 -0.048 0.000 0.218 64 K C 2.186 178.712 176.600 -0.123 0.000 1.048 64 K CA 2.545 58.782 56.287 -0.082 0.000 0.960 64 K CB -0.459 32.005 32.500 -0.061 0.000 0.732 64 K HN -0.179 8.026 8.250 -0.075 0.000 0.444 65 A N -1.706 120.979 122.820 -0.225 0.000 1.978 65 A HA -0.196 4.031 4.320 -0.156 0.000 0.220 65 A C 1.762 179.255 177.584 -0.152 0.000 1.170 65 A CA 2.691 54.592 52.037 -0.226 0.000 0.636 65 A CB -0.462 18.293 19.000 -0.408 0.000 0.810 65 A HN -0.376 7.584 8.150 -0.317 0.000 0.448 66 L N -2.738 118.398 121.223 -0.144 0.000 2.307 66 L HA -0.065 4.223 4.340 -0.087 0.000 0.211 66 L C 1.349 178.179 176.870 -0.066 0.000 1.099 66 L CA 1.499 56.282 54.840 -0.095 0.000 0.816 66 L CB 0.584 42.589 42.059 -0.090 0.000 0.952 66 L HN -0.133 7.880 8.230 -0.166 0.117 0.455 67 N N -1.596 117.066 118.700 -0.064 0.000 2.446 67 N HA -0.146 4.571 4.740 -0.037 0.000 0.179 67 N C 0.305 175.792 175.510 -0.037 0.000 1.054 67 N CA 0.723 53.747 53.050 -0.043 0.000 0.905 67 N CB 0.553 39.018 38.487 -0.036 0.000 0.973 67 N HN -0.409 7.925 8.380 -0.077 0.000 0.448 68 K N 0.000 120.373 120.400 -0.045 0.000 0.000 68 K HA 0.000 4.303 4.320 -0.028 0.000 0.000 68 K CA 0.000 56.266 56.287 -0.035 0.000 0.000 68 K CB 0.000 32.474 32.500 -0.044 0.000 0.000 68 K HN 0.000 8.175 8.250 -0.060 0.039 0.000