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 2kee_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 4.325 4.320 0.008 0.000 0.191 1 K C 0.000 176.603 176.600 0.004 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 P HA 0.028 4.450 4.420 0.002 0.000 0.269 2 P C -0.764 176.529 177.300 -0.012 0.000 1.252 2 P CA -0.267 62.834 63.100 0.002 0.000 0.780 2 P CB 0.029 31.738 31.700 0.015 0.000 0.829 3 V N 1.483 121.388 119.914 -0.014 0.000 2.686 3 V HA 0.139 4.250 4.120 -0.015 0.000 0.295 3 V C 0.080 176.154 176.094 -0.034 0.000 1.055 3 V CA 0.286 62.575 62.300 -0.018 0.000 1.050 3 V CB 1.000 32.816 31.823 -0.012 0.000 0.984 3 V HN 0.003 8.187 8.190 -0.010 0.000 0.482 4 S N 3.776 119.454 115.700 -0.037 0.000 2.684 4 S HA 0.048 4.484 4.470 -0.058 0.000 0.268 4 S C 0.428 175.009 174.600 -0.032 0.000 1.075 4 S CA -0.092 58.076 58.200 -0.053 0.000 1.184 4 S CB 1.233 64.379 63.200 -0.091 0.000 1.129 4 S HN 0.009 8.303 8.310 -0.026 0.000 0.630 5 L N -0.329 120.885 121.223 -0.014 0.000 3.519 5 L HA -0.344 3.999 4.340 0.004 0.000 0.056 5 L C -1.273 175.606 176.870 0.015 0.000 4.396 5 L CA 2.084 56.925 54.840 0.001 0.000 0.548 5 L CB -1.260 40.797 42.059 -0.002 0.000 3.530 5 L HN -0.009 8.213 8.230 -0.014 0.000 0.816 6 S N -0.567 115.143 115.700 0.016 0.000 2.713 6 S HA 0.179 4.686 4.470 0.061 0.000 0.277 6 S C 0.096 174.736 174.600 0.067 0.000 1.168 6 S CA -0.406 57.823 58.200 0.048 0.000 0.994 6 S CB 1.265 64.490 63.200 0.041 0.000 1.054 6 S HN -0.382 7.882 8.310 0.001 0.047 0.555 7 Y N 3.594 123.886 120.300 -0.015 0.000 2.263 7 Y HA -0.312 4.228 4.550 -0.017 0.000 0.292 7 Y C 1.341 177.225 175.900 -0.027 0.000 1.130 7 Y CA 3.786 61.876 58.100 -0.017 0.000 1.179 7 Y CB 0.707 39.161 38.460 -0.010 0.000 0.998 7 Y HN 0.441 8.853 8.280 0.219 0.000 0.532 8 R N -5.159 115.374 120.500 0.055 0.000 2.337 8 R HA -0.467 3.887 4.340 0.023 0.000 0.112 8 R C -1.547 174.746 176.300 -0.012 0.000 0.919 8 R CA 2.368 58.456 56.100 -0.020 0.000 1.731 8 R CB -1.478 28.763 30.300 -0.099 0.000 0.491 8 R HN 0.048 8.409 8.270 0.152 0.000 0.693 9 c N -0.008 118.501 118.600 -0.151 0.000 2.441 9 c HA 0.417 4.998 4.570 0.019 0.000 0.318 9 c C -2.173 171.822 174.090 -0.158 0.000 1.222 9 c CA -2.988 53.285 56.329 -0.092 0.000 1.474 9 c CB 0.668 43.099 42.510 -0.133 0.000 2.125 9 c HN -0.172 7.885 8.230 -0.288 0.000 0.479 10 P HA -0.204 4.385 4.420 0.281 0.000 0.214 10 P C -1.074 176.233 177.300 0.013 0.000 1.163 10 P CA 0.803 63.998 63.100 0.158 0.000 0.883 10 P CB 0.817 32.648 31.700 0.219 0.000 0.788 11 c N -1.848 116.762 118.600 0.017 0.000 2.325 11 c HA 0.137 4.698 4.570 -0.014 0.000 0.347 11 c C 0.697 174.641 174.090 -0.243 0.000 1.263 11 c CA 0.149 56.460 56.329 -0.031 0.000 1.806 11 c CB -0.922 41.668 42.510 0.133 0.000 2.405 11 c HN -0.185 8.407 8.230 0.064 -0.325 0.537 12 R N 3.016 123.309 120.500 -0.345 0.000 2.087 12 R HA -0.014 3.984 4.340 -0.569 0.000 0.213 12 R C -0.678 175.083 176.300 -0.898 0.000 1.137 12 R CA 0.798 56.518 56.100 -0.634 0.000 1.022 12 R CB 0.568 30.416 30.300 -0.754 0.000 0.920 12 R HN 0.461 8.610 8.270 -0.202 0.000 0.451 13 F N -1.512 118.193 119.950 -0.409 0.000 2.432 13 F HA 0.111 4.373 4.527 -0.442 0.000 0.329 13 F C -0.731 174.837 175.800 -0.387 0.000 1.076 13 F CA -1.152 56.618 58.000 -0.384 0.000 1.018 13 F CB 1.701 40.607 39.000 -0.158 0.000 1.201 13 F HN -0.517 7.686 8.300 -0.162 0.000 0.489 14 F N -0.427 119.641 119.950 0.197 0.000 2.508 14 F HA 0.309 5.070 4.527 0.115 -0.165 0.325 14 F C 0.806 176.682 175.800 0.127 0.000 1.090 14 F CA -2.616 55.459 58.000 0.125 0.000 0.945 14 F CB 2.286 41.331 39.000 0.075 0.000 1.156 14 F HN -0.002 8.347 8.300 0.081 0.000 0.463 15 E N 1.552 121.941 120.200 0.316 0.000 2.047 15 E HA -0.106 4.355 4.350 0.186 0.000 0.191 15 E C 1.604 178.343 176.600 0.231 0.000 0.987 15 E CA 1.967 58.502 56.400 0.226 0.000 0.799 15 E CB 0.855 30.672 29.700 0.194 0.000 0.752 15 E HN 0.679 9.240 8.360 0.335 0.000 0.449 16 S N -2.608 113.220 115.700 0.213 0.000 1.891 16 S HA -0.405 4.123 4.470 0.096 0.000 0.224 16 S C -0.312 174.392 174.600 0.173 0.000 0.993 16 S CA 2.227 60.522 58.200 0.157 0.000 1.595 16 S CB -0.708 62.582 63.200 0.151 0.000 2.103 16 S HN 0.313 8.751 8.310 0.213 0.000 0.555 17 H N 4.224 123.366 119.070 0.121 0.000 3.319 17 H HA 0.079 4.699 4.556 0.106 0.000 0.213 17 H C -1.160 174.234 175.328 0.110 0.000 1.782 17 H CA -0.098 56.012 56.048 0.104 0.000 1.339 17 H CB -1.279 28.526 29.762 0.071 0.000 1.651 17 H HN -0.175 8.148 8.280 0.291 0.132 0.622 18 V N 2.417 122.427 119.914 0.161 0.000 2.483 18 V HA 0.171 4.370 4.120 0.132 0.000 0.297 18 V C -2.361 173.808 176.094 0.125 0.000 1.027 18 V CA -1.299 61.107 62.300 0.178 0.000 0.855 18 V CB 2.781 34.763 31.823 0.266 0.000 0.995 18 V HN -0.007 8.203 8.190 0.183 0.090 0.424 19 A N 6.294 129.024 122.820 -0.150 0.000 2.282 19 A HA 0.337 4.235 4.320 -0.704 0.000 0.319 19 A C 0.657 177.729 177.584 -0.853 0.000 1.121 19 A CA -1.180 50.543 52.037 -0.523 0.000 0.836 19 A CB 2.260 21.050 19.000 -0.350 0.000 1.146 19 A HN 0.368 8.460 8.150 -0.097 0.000 0.494 20 R N 1.413 121.047 120.500 -1.442 0.000 2.105 20 R HA -0.339 3.010 4.340 -1.651 0.000 0.239 20 R C 1.678 177.659 176.300 -0.533 0.000 1.135 20 R CA 2.618 57.975 56.100 -1.237 0.000 0.967 20 R CB -0.583 29.174 30.300 -0.906 0.000 0.861 20 R HN 0.660 7.997 8.270 -1.555 0.000 0.442 21 A N -5.474 117.113 122.820 -0.390 0.000 2.167 21 A HA -0.131 4.081 4.320 -0.181 0.000 0.214 21 A C -0.095 177.395 177.584 -0.157 0.000 1.151 21 A CA 1.893 53.800 52.037 -0.216 0.000 0.735 21 A CB -0.545 18.355 19.000 -0.168 0.000 0.802 21 A HN 0.029 7.890 8.150 -0.443 0.024 0.467 22 N N -4.453 114.141 118.700 -0.176 0.000 2.230 22 N HA 0.084 4.785 4.740 -0.066 0.000 0.202 22 N C -1.509 173.964 175.510 -0.062 0.000 1.119 22 N CA -0.889 52.106 53.050 -0.092 0.000 0.851 22 N CB 1.056 39.505 38.487 -0.064 0.000 0.990 22 N HN -0.455 7.589 8.380 -0.263 0.178 0.497 23 V N 1.026 120.883 119.914 -0.096 0.000 2.370 23 V HA 0.201 4.506 4.120 0.016 -0.175 0.279 23 V C -0.950 175.142 176.094 -0.003 0.000 1.029 23 V CA 0.085 62.367 62.300 -0.029 0.000 0.870 23 V CB 0.424 32.230 31.823 -0.028 0.000 0.984 23 V HN -0.713 7.187 8.190 -0.163 0.192 0.451 24 K N 7.406 127.832 120.400 0.043 0.000 2.211 24 K HA 0.003 4.345 4.320 0.037 0.000 0.201 24 K C -0.222 176.454 176.600 0.127 0.000 1.052 24 K CA 0.349 56.674 56.287 0.064 0.000 0.973 24 K CB 1.391 33.931 32.500 0.066 0.000 0.766 24 K HN 0.988 9.150 8.250 0.056 0.122 0.466 25 H N -3.245 115.834 119.070 0.015 0.000 3.029 25 H HA 0.144 4.718 4.556 0.030 0.000 0.358 25 H C -2.649 172.696 175.328 0.028 0.000 1.129 25 H CA -0.742 55.322 56.048 0.027 0.000 1.230 25 H CB 3.021 32.802 29.762 0.032 0.000 1.827 25 H HN -0.716 7.665 8.280 0.169 0.000 0.530 26 L N 5.272 126.376 121.223 -0.197 0.000 2.349 26 L HA 0.846 5.414 4.340 0.012 -0.221 0.278 26 L C -1.473 175.302 176.870 -0.158 0.000 0.996 26 L CA -1.299 53.473 54.840 -0.112 0.000 0.825 26 L CB 3.021 44.980 42.059 -0.166 0.000 1.243 26 L HN 0.326 8.358 8.230 -0.330 0.000 0.412 27 K N 5.116 125.525 120.400 0.015 0.000 2.378 27 K HA 0.378 4.710 4.320 0.020 0.000 0.252 27 K C -2.327 174.341 176.600 0.114 0.000 0.931 27 K CA -1.660 54.669 56.287 0.069 0.000 0.794 27 K CB 3.606 36.218 32.500 0.187 0.000 1.181 27 K HN 1.001 9.202 8.250 0.095 0.106 0.425 28 I N 5.829 126.462 120.570 0.106 0.000 2.355 28 I HA 0.241 4.471 4.170 0.100 0.000 0.288 28 I C -0.883 175.276 176.117 0.070 0.000 0.999 28 I CA -0.812 60.545 61.300 0.094 0.000 1.163 28 I CB 0.474 38.524 38.000 0.083 0.000 1.316 28 I HN 0.219 8.481 8.210 0.087 0.000 0.454 29 L N 7.905 129.173 121.223 0.075 0.000 2.289 29 L HA 0.265 4.645 4.340 0.067 0.000 0.285 29 L C -1.544 175.362 176.870 0.059 0.000 1.049 29 L CA -1.040 53.844 54.840 0.074 0.000 0.804 29 L CB 1.296 43.413 42.059 0.097 0.000 1.195 29 L HN 0.845 9.123 8.230 0.080 0.000 0.428 30 N N 0.771 119.499 118.700 0.048 0.000 2.501 30 N HA 0.188 4.950 4.740 0.036 0.000 0.245 30 N C -0.690 174.847 175.510 0.045 0.000 0.974 30 N CA -0.932 52.141 53.050 0.037 0.000 0.941 30 N CB 0.829 39.328 38.487 0.021 0.000 1.122 30 N HN 0.384 8.792 8.380 0.047 0.000 0.507 31 T N 6.270 120.855 114.554 0.052 0.000 2.801 31 T HA 0.414 4.798 4.350 0.057 0.000 0.306 31 T C -0.725 173.999 174.700 0.041 0.000 1.020 31 T CA -2.463 59.670 62.100 0.056 0.000 0.948 31 T CB 0.112 69.023 68.868 0.072 0.000 0.962 31 T HN -0.230 8.042 8.240 0.053 0.000 0.465 32 P HA -0.093 4.338 4.420 0.019 0.000 0.220 32 P C -0.323 176.991 177.300 0.023 0.000 1.148 32 P CA 1.682 64.796 63.100 0.024 0.000 0.803 32 P CB 0.299 32.011 31.700 0.020 0.000 0.782 33 N N -4.101 114.617 118.700 0.030 0.000 2.461 33 N HA 0.075 4.826 4.740 0.018 0.000 0.188 33 N C -0.591 174.929 175.510 0.016 0.000 1.134 33 N CA 0.773 53.838 53.050 0.024 0.000 0.878 33 N CB 0.251 38.758 38.487 0.034 0.000 0.972 33 N HN 0.148 8.522 8.380 0.039 0.030 0.456 34 c N -3.466 115.147 118.600 0.022 0.000 3.217 34 c HA 0.175 4.748 4.570 0.005 0.000 0.220 34 c C -1.803 172.306 174.090 0.030 0.000 2.519 34 c CA 0.173 56.513 56.329 0.018 0.000 1.255 34 c CB 1.886 44.407 42.510 0.017 0.000 1.291 34 c HN -0.505 7.559 8.230 0.028 0.183 0.714 35 A N -3.441 119.407 122.820 0.047 0.000 2.462 35 A HA 0.081 4.418 4.320 0.028 0.000 0.299 35 A C -3.425 174.192 177.584 0.054 0.000 1.047 35 A CA 0.107 52.172 52.037 0.046 0.000 0.581 35 A CB -0.054 18.981 19.000 0.059 0.000 1.466 35 A HN -0.271 7.911 8.150 0.054 0.000 0.616 36 L N -0.305 120.937 121.223 0.031 0.000 2.399 36 L HA 0.455 4.932 4.340 0.035 -0.116 0.266 36 L C -0.203 176.676 176.870 0.014 0.000 1.114 36 L CA -0.730 54.120 54.840 0.016 0.000 0.804 36 L CB 0.629 42.675 42.059 -0.021 0.000 1.146 36 L HN 0.018 8.257 8.230 0.015 0.000 0.451 37 Q N -2.933 116.883 119.800 0.027 0.000 2.353 37 Q HA 0.415 4.664 4.340 -0.152 0.000 0.275 37 Q C -2.208 173.808 176.000 0.027 0.000 1.029 37 Q CA -1.508 54.313 55.803 0.030 0.000 0.848 37 Q CB 3.964 32.865 28.738 0.271 0.000 1.390 37 Q HN 0.056 8.347 8.270 0.036 0.000 0.401 38 I N 1.455 122.008 120.570 -0.028 0.000 2.530 38 I HA 0.610 4.930 4.170 0.059 -0.114 0.297 38 I C -1.725 174.430 176.117 0.064 0.000 1.011 38 I CA -1.613 59.696 61.300 0.015 0.000 1.107 38 I CB 3.369 41.342 38.000 -0.046 0.000 1.285 38 I HN 0.117 8.247 8.210 -0.133 0.000 0.436 39 V N 4.906 124.883 119.914 0.105 0.000 2.459 39 V HA 0.753 5.132 4.120 0.145 -0.172 0.295 39 V C -1.735 174.459 176.094 0.167 0.000 1.029 39 V CA -2.037 60.350 62.300 0.146 0.000 0.874 39 V CB 1.611 33.537 31.823 0.171 0.000 0.985 39 V HN 1.132 9.267 8.190 0.107 0.120 0.438 40 A N 6.760 129.677 122.820 0.161 0.000 2.414 40 A HA 1.198 5.976 4.320 0.209 -0.333 0.306 40 A C -2.462 175.210 177.584 0.146 0.000 1.054 40 A CA -2.195 49.945 52.037 0.171 0.000 0.724 40 A CB 4.411 23.506 19.000 0.159 0.000 1.267 40 A HN 1.225 9.464 8.150 0.148 0.000 0.418 41 R N 3.014 123.601 120.500 0.145 0.000 2.346 41 R HA 0.709 5.279 4.340 0.056 -0.197 0.311 41 R C -0.806 175.533 176.300 0.065 0.000 0.983 41 R CA -2.108 54.036 56.100 0.074 0.000 0.880 41 R CB 2.578 32.889 30.300 0.019 0.000 1.100 41 R HN 0.373 8.765 8.270 0.202 0.000 0.453 42 L N 6.466 127.717 121.223 0.047 0.000 2.397 42 L HA 0.553 5.160 4.340 0.036 -0.245 0.271 42 L C 0.669 177.552 176.870 0.021 0.000 1.148 42 L CA 0.147 55.008 54.840 0.036 0.000 0.825 42 L CB 0.340 42.421 42.059 0.037 0.000 1.117 42 L HN 0.995 9.132 8.230 0.042 0.118 0.456 43 K N 3.392 123.798 120.400 0.010 0.000 2.116 43 K HA -0.240 4.086 4.320 0.009 0.000 0.203 43 K C 1.400 178.001 176.600 0.002 0.000 1.052 43 K CA 3.238 59.527 56.287 0.004 0.000 0.952 43 K CB 0.175 32.670 32.500 -0.008 0.000 0.729 43 K HN 0.633 8.882 8.250 0.004 0.003 0.446 44 N N -1.601 117.100 118.700 0.002 0.000 2.251 44 N HA -0.153 4.586 4.740 -0.001 0.000 0.181 44 N C 0.809 176.321 175.510 0.004 0.000 1.019 44 N CA 2.387 55.438 53.050 0.002 0.000 0.862 44 N CB 0.471 38.959 38.487 0.001 0.000 0.992 44 N HN -0.471 8.146 8.380 0.002 -0.236 0.429 45 N N -2.233 116.472 118.700 0.008 0.000 2.415 45 N HA 0.017 4.760 4.740 0.004 0.000 0.176 45 N C -0.685 174.829 175.510 0.007 0.000 1.042 45 N CA 0.347 53.402 53.050 0.008 0.000 0.902 45 N CB 0.344 38.839 38.487 0.014 0.000 0.986 45 N HN 0.109 8.497 8.380 0.012 0.000 0.447 46 N N -4.257 114.448 118.700 0.008 0.000 2.778 46 N HA -0.345 4.650 4.740 0.007 -0.251 0.249 46 N C -1.558 173.952 175.510 0.001 0.000 1.069 46 N CA 1.415 54.468 53.050 0.004 0.000 0.831 46 N CB -0.857 37.630 38.487 0.000 0.000 1.142 46 N HN -0.358 7.902 8.380 0.011 0.127 0.573 47 R N -2.777 117.729 120.500 0.009 0.000 2.598 47 R HA 0.294 4.634 4.340 -0.001 0.000 0.279 47 R C -1.413 174.899 176.300 0.020 0.000 0.984 47 R CA -1.257 54.849 56.100 0.010 0.000 0.999 47 R CB 1.302 31.611 30.300 0.015 0.000 1.114 47 R HN -0.339 7.883 8.270 0.015 0.057 0.493 48 Q N 2.116 121.925 119.800 0.015 0.000 2.279 48 Q HA 0.533 5.116 4.340 0.047 -0.215 0.256 48 Q C -0.254 175.787 176.000 0.069 0.000 0.937 48 Q CA 0.141 55.966 55.803 0.036 0.000 0.933 48 Q CB 0.923 29.666 28.738 0.009 0.000 1.189 48 Q HN 0.261 8.534 8.270 0.005 0.000 0.417 49 V N -1.192 118.781 119.914 0.098 0.000 2.815 49 V HA 0.499 4.691 4.120 0.120 0.000 0.314 49 V C -1.808 174.385 176.094 0.164 0.000 1.064 49 V CA -3.076 59.300 62.300 0.127 0.000 0.952 49 V CB 3.116 35.017 31.823 0.130 0.000 1.020 49 V HN 1.152 9.289 8.190 0.101 0.114 0.439 50 c N 3.569 122.299 118.600 0.216 0.000 2.369 50 c HA 0.509 5.364 4.570 0.227 -0.149 0.358 50 c C 0.152 174.447 174.090 0.343 0.000 1.274 50 c CA -0.556 55.955 56.329 0.303 0.000 1.935 50 c CB -0.477 42.265 42.510 0.386 0.000 2.431 50 c HN 0.691 9.047 8.230 0.211 0.000 0.545 51 I N 3.270 123.923 120.570 0.138 0.000 2.437 51 I HA 0.118 4.310 4.170 0.038 0.000 0.298 51 I C -1.507 174.279 176.117 -0.550 0.000 0.984 51 I CA -0.604 60.653 61.300 -0.072 0.000 1.214 51 I CB 2.767 40.707 38.000 -0.100 0.000 1.365 51 I HN 1.120 9.271 8.210 0.105 0.121 0.469 52 D N 5.378 125.416 120.400 -0.604 0.000 2.312 52 D HA 0.203 3.762 4.640 -1.802 0.000 0.252 52 D C -0.166 175.818 176.300 -0.527 0.000 1.150 52 D CA -2.862 50.610 54.000 -0.881 0.000 0.870 52 D CB 1.615 42.177 40.800 -0.397 0.000 1.153 52 D HN 0.365 8.572 8.370 -0.273 0.000 0.457 53 P HA -0.060 4.179 4.420 -0.301 0.000 0.234 53 P C -0.532 176.629 177.300 -0.230 0.000 1.167 53 P CA 0.878 63.797 63.100 -0.302 0.000 0.763 53 P CB 0.230 31.795 31.700 -0.224 0.000 0.835 54 K N -3.815 116.459 120.400 -0.210 0.000 2.418 54 K HA -0.078 4.171 4.320 -0.119 0.000 0.195 54 K C 0.408 176.922 176.600 -0.143 0.000 1.035 54 K CA -0.090 56.115 56.287 -0.138 0.000 1.003 54 K CB -0.107 32.342 32.500 -0.085 0.000 0.793 54 K HN -0.788 7.430 8.250 -0.246 -0.116 0.494 55 L N 1.348 122.440 121.223 -0.219 0.000 2.540 55 L HA -0.216 4.055 4.340 -0.115 0.000 0.276 55 L C 0.846 177.575 176.870 -0.235 0.000 1.212 55 L CA 0.474 55.171 54.840 -0.239 0.000 0.893 55 L CB 0.242 42.038 42.059 -0.439 0.000 1.138 55 L HN -0.633 7.393 8.230 -0.269 0.043 0.491 56 K N 4.178 124.529 120.400 -0.082 0.000 2.057 56 K HA -0.328 3.968 4.320 -0.040 0.000 0.207 56 K C 1.525 178.136 176.600 0.018 0.000 1.049 56 K CA 3.430 59.708 56.287 -0.015 0.000 0.931 56 K CB 0.150 32.680 32.500 0.050 0.000 0.714 56 K HN 0.370 8.610 8.250 -0.017 0.000 0.440 57 W N -3.271 118.025 121.300 -0.006 0.000 2.465 57 W HA -0.184 4.485 4.660 0.016 0.000 0.268 57 W C 1.514 178.061 176.519 0.045 0.000 1.242 57 W CA 2.091 59.440 57.345 0.008 0.000 1.248 57 W CB -1.270 28.180 29.460 -0.017 0.000 1.118 57 W HN -0.043 8.269 8.180 0.222 0.000 0.587 58 I N 2.174 122.327 120.570 -0.694 0.000 2.286 58 I HA -0.410 3.370 4.170 -0.650 0.000 0.245 58 I C 2.162 178.178 176.117 -0.169 0.000 1.104 58 I CA 1.778 62.708 61.300 -0.616 0.000 1.397 58 I CB -1.190 36.344 38.000 -0.775 0.000 1.072 58 I HN -0.572 7.000 8.210 -0.826 0.143 0.417 59 Q N -0.204 119.508 119.800 -0.146 0.000 2.084 59 Q HA -0.424 3.864 4.340 -0.086 0.000 0.202 59 Q C 2.765 178.752 176.000 -0.021 0.000 0.978 59 Q CA 3.776 59.535 55.803 -0.073 0.000 0.844 59 Q CB -0.255 28.447 28.738 -0.060 0.000 0.898 59 Q HN 0.153 8.218 8.270 -0.193 0.089 0.426 60 E N -0.582 119.636 120.200 0.031 0.000 2.051 60 E HA -0.316 4.059 4.350 0.042 0.000 0.192 60 E C 2.185 178.844 176.600 0.098 0.000 0.991 60 E CA 2.678 59.124 56.400 0.076 0.000 0.799 60 E CB -0.476 29.305 29.700 0.136 0.000 0.748 60 E HN -0.138 8.240 8.360 0.030 0.000 0.449 61 Y N 1.300 121.606 120.300 0.010 0.000 2.165 61 Y HA -0.391 4.194 4.550 0.058 0.000 0.286 61 Y C 1.884 177.765 175.900 -0.031 0.000 1.155 61 Y CA 3.119 61.227 58.100 0.012 0.000 1.164 61 Y CB -0.151 38.303 38.460 -0.010 0.000 0.978 61 Y HN -0.164 8.075 8.280 0.230 0.180 0.513 62 L N -2.419 118.684 121.223 -0.199 0.000 1.994 62 L HA -0.553 3.520 4.340 -0.445 0.000 0.208 62 L C 1.994 178.742 176.870 -0.202 0.000 1.071 62 L CA 3.345 58.024 54.840 -0.269 0.000 0.745 62 L CB -0.454 41.518 42.059 -0.146 0.000 0.892 62 L HN 0.468 8.475 8.230 -0.037 0.201 0.431 63 E N -1.983 118.149 120.200 -0.114 0.000 2.204 63 E HA -0.340 3.959 4.350 -0.085 0.000 0.195 63 E C 2.885 179.436 176.600 -0.082 0.000 0.990 63 E CA 2.718 59.069 56.400 -0.081 0.000 0.821 63 E CB -0.648 29.026 29.700 -0.044 0.000 0.750 63 E HN -0.188 8.121 8.360 -0.084 0.000 0.477 64 K N -0.712 119.635 120.400 -0.088 0.000 2.021 64 K HA -0.127 4.167 4.320 -0.043 0.000 0.205 64 K C 2.381 178.909 176.600 -0.121 0.000 1.047 64 K CA 1.802 58.048 56.287 -0.069 0.000 0.943 64 K CB -0.342 32.152 32.500 -0.010 0.000 0.725 64 K HN -0.294 7.798 8.250 -0.088 0.105 0.439 65 A N -0.556 122.116 122.820 -0.248 0.000 1.929 65 A HA -0.147 4.071 4.320 -0.171 0.000 0.216 65 A C 1.876 179.341 177.584 -0.199 0.000 1.176 65 A CA 2.504 54.373 52.037 -0.279 0.000 0.628 65 A CB -0.232 18.414 19.000 -0.591 0.000 0.816 65 A HN 0.364 8.192 8.150 -0.347 0.113 0.444 66 L N -2.792 118.312 121.223 -0.199 0.000 2.270 66 L HA -0.076 4.191 4.340 -0.121 0.000 0.210 66 L C 1.390 178.207 176.870 -0.088 0.000 1.104 66 L CA 1.592 56.353 54.840 -0.132 0.000 0.804 66 L CB -0.366 41.617 42.059 -0.127 0.000 0.937 66 L HN 0.329 8.308 8.230 -0.238 0.108 0.450 67 N N -2.019 116.632 118.700 -0.082 0.000 2.387 67 N HA -0.098 4.612 4.740 -0.049 0.000 0.176 67 N C 0.180 175.663 175.510 -0.045 0.000 1.022 67 N CA 1.122 54.139 53.050 -0.055 0.000 0.883 67 N CB 1.438 39.897 38.487 -0.047 0.000 1.019 67 N HN -0.556 7.765 8.380 -0.099 0.000 0.435 68 K N 0.000 120.371 120.400 -0.048 0.000 0.000 68 K HA 0.000 4.304 4.320 -0.027 0.000 0.000 68 K CA 0.000 56.267 56.287 -0.034 0.000 0.000 68 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 68 K HN 0.000 8.213 8.250 -0.062 0.000 0.000