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 2kol_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKRLKILN 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 4.324 4.320 0.007 0.000 0.191 1 K C 0.000 176.597 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 P HA 0.164 4.569 4.420 -0.025 0.000 0.274 2 P C -1.673 175.606 177.300 -0.035 0.000 1.470 2 P CA -0.293 62.792 63.100 -0.024 0.000 1.001 2 P CB -0.361 31.321 31.700 -0.030 0.000 1.332 3 V N 6.626 126.520 119.914 -0.035 0.000 2.275 3 V HA 0.127 4.222 4.120 -0.042 0.000 0.272 3 V C -0.387 175.669 176.094 -0.063 0.000 1.028 3 V CA -0.365 61.911 62.300 -0.040 0.000 0.810 3 V CB -0.182 31.630 31.823 -0.019 0.000 1.043 3 V HN 0.014 8.186 8.190 -0.030 0.000 0.453 4 S N 8.330 123.969 115.700 -0.102 0.000 2.790 4 S HA 0.243 4.653 4.470 -0.100 0.000 0.202 4 S C -0.729 173.762 174.600 -0.182 0.000 1.383 4 S CA -0.515 57.605 58.200 -0.132 0.000 1.026 4 S CB -0.936 62.170 63.200 -0.156 0.000 1.253 4 S HN 0.558 8.799 8.310 -0.115 0.000 0.489 5 L N 4.734 125.881 121.223 -0.127 0.000 2.556 5 L HA 0.134 4.313 4.340 -0.269 0.000 0.245 5 L C -1.002 175.813 176.870 -0.091 0.000 1.174 5 L CA -0.381 54.381 54.840 -0.130 0.000 1.117 5 L CB -0.987 41.062 42.059 -0.016 0.000 1.409 5 L HN 0.084 8.266 8.230 -0.081 0.000 0.411 6 S N 1.835 117.419 115.700 -0.194 0.000 2.720 6 S HA 0.122 4.616 4.470 0.041 0.000 0.278 6 S C -1.168 173.337 174.600 -0.160 0.000 1.172 6 S CA -0.456 57.696 58.200 -0.079 0.000 1.019 6 S CB 1.783 64.950 63.200 -0.055 0.000 1.049 6 S HN -0.268 7.787 8.310 -0.337 0.053 0.483 7 Y N 5.367 125.657 120.300 -0.017 0.000 2.477 7 Y HA 0.041 4.577 4.550 -0.023 0.000 0.349 7 Y C 0.513 176.405 175.900 -0.013 0.000 0.977 7 Y CA 0.437 58.527 58.100 -0.017 0.000 1.214 7 Y CB 0.533 38.986 38.460 -0.013 0.000 1.124 7 Y HN 0.304 8.756 8.280 0.287 0.000 0.521 8 R N 2.499 123.039 120.500 0.067 0.000 2.541 8 R HA 0.203 4.590 4.340 0.079 0.000 0.332 8 R C -1.757 174.572 176.300 0.048 0.000 0.951 8 R CA -0.726 55.406 56.100 0.054 0.000 1.136 8 R CB 0.425 30.736 30.300 0.019 0.000 1.449 8 R HN 0.176 8.432 8.270 -0.025 0.000 0.531 9 c N -0.161 118.465 118.600 0.043 0.000 2.686 9 c HA 0.497 5.099 4.570 0.053 0.000 0.318 9 c C -1.597 172.535 174.090 0.070 0.000 1.160 9 c CA -2.328 54.022 56.329 0.036 0.000 1.396 9 c CB 2.244 44.746 42.510 -0.013 0.000 1.924 9 c HN -0.108 8.141 8.230 0.032 0.000 0.471 10 P HA -0.046 4.478 4.420 0.174 0.000 0.214 10 P C -1.053 176.254 177.300 0.013 0.000 1.167 10 P CA 0.712 63.866 63.100 0.090 0.000 0.882 10 P CB 0.536 32.274 31.700 0.065 0.000 0.777 11 c N -1.530 117.027 118.600 -0.072 0.000 2.416 11 c HA 0.076 4.548 4.570 -0.164 0.000 0.355 11 c C 0.247 174.063 174.090 -0.458 0.000 1.211 11 c CA 0.287 56.457 56.329 -0.264 0.000 1.699 11 c CB -1.965 40.315 42.510 -0.383 0.000 2.310 11 c HN -0.072 8.143 8.230 -0.024 0.000 0.539 12 R N 5.077 125.347 120.500 -0.384 0.000 2.223 12 R HA -0.041 4.040 4.340 -0.432 0.000 0.198 12 R C -0.825 175.013 176.300 -0.770 0.000 0.984 12 R CA 0.815 56.593 56.100 -0.537 0.000 1.018 12 R CB 0.957 30.924 30.300 -0.556 0.000 0.945 12 R HN 0.340 8.493 8.270 -0.196 0.000 0.479 13 F N -1.767 117.891 119.950 -0.487 0.000 2.492 13 F HA 0.101 4.485 4.527 -0.237 0.000 0.327 13 F C -1.020 174.413 175.800 -0.612 0.000 1.079 13 F CA -1.129 56.645 58.000 -0.378 0.000 0.967 13 F CB 2.233 41.118 39.000 -0.193 0.000 1.169 13 F HN -0.613 7.485 8.300 -0.270 0.039 0.472 14 F N 0.551 120.578 119.950 0.129 0.000 2.569 14 F HA 0.144 4.856 4.527 0.046 -0.157 0.312 14 F C -1.267 174.529 175.800 -0.008 0.000 1.109 14 F CA -1.251 56.773 58.000 0.040 0.000 0.919 14 F CB 4.453 43.447 39.000 -0.009 0.000 1.211 14 F HN 0.048 8.468 8.300 0.200 0.000 0.446 15 E N 2.529 122.826 120.200 0.162 0.000 2.151 15 E HA 0.406 4.674 4.350 -0.137 0.000 0.275 15 E C -0.058 176.541 176.600 -0.002 0.000 0.936 15 E CA -1.950 54.439 56.400 -0.018 0.000 0.777 15 E CB 2.101 31.789 29.700 -0.020 0.000 1.108 15 E HN 0.848 9.221 8.360 0.213 0.115 0.401 16 S N 6.312 121.949 115.700 -0.105 0.000 2.548 16 S HA 0.084 4.579 4.470 0.043 0.000 0.215 16 S C 0.496 175.214 174.600 0.197 0.000 0.976 16 S CA 1.331 59.553 58.200 0.037 0.000 0.908 16 S CB 0.353 63.580 63.200 0.046 0.000 0.781 16 S HN 0.646 8.774 8.310 -0.303 0.000 0.519 17 H N -0.401 118.752 119.070 0.139 0.000 2.543 17 H HA 0.046 4.674 4.556 0.120 0.000 0.269 17 H C -0.775 174.645 175.328 0.154 0.000 1.005 17 H CA -1.381 54.742 56.048 0.126 0.000 1.146 17 H CB -0.326 29.489 29.762 0.088 0.000 1.353 17 H HN -0.185 7.931 8.280 -0.141 0.080 0.595 18 V N 1.202 121.305 119.914 0.315 0.000 2.508 18 V HA -0.161 4.097 4.120 0.231 0.000 0.281 18 V C -0.968 175.340 176.094 0.357 0.000 1.041 18 V CA -0.009 62.488 62.300 0.327 0.000 1.016 18 V CB -0.638 31.417 31.823 0.387 0.000 0.984 18 V HN -0.736 7.530 8.190 0.286 0.096 0.478 19 A N 6.897 129.767 122.820 0.082 0.000 2.288 19 A HA 0.324 4.431 4.320 -0.355 0.000 0.320 19 A C 0.442 177.732 177.584 -0.490 0.000 1.217 19 A CA -1.369 50.527 52.037 -0.235 0.000 0.840 19 A CB 1.746 20.650 19.000 -0.159 0.000 1.179 19 A HN 0.399 8.595 8.150 0.077 0.000 0.504 20 R N 4.934 124.726 120.500 -1.179 0.000 2.127 20 R HA -0.340 3.448 4.340 -0.920 0.000 0.238 20 R C 1.504 177.501 176.300 -0.504 0.000 1.134 20 R CA 2.993 58.427 56.100 -1.108 0.000 0.975 20 R CB -0.046 29.363 30.300 -1.485 0.000 0.865 20 R HN 0.812 8.117 8.270 -1.609 0.000 0.447 21 A N -3.227 119.345 122.820 -0.414 0.000 2.019 21 A HA -0.180 4.000 4.320 -0.232 0.000 0.219 21 A C 0.470 177.960 177.584 -0.156 0.000 1.164 21 A CA 2.580 54.471 52.037 -0.244 0.000 0.644 21 A CB -0.569 18.309 19.000 -0.203 0.000 0.805 21 A HN 0.215 8.051 8.150 -0.489 0.022 0.449 22 N N -4.062 114.553 118.700 -0.142 0.000 2.254 22 N HA 0.088 4.794 4.740 -0.057 0.000 0.190 22 N C -1.331 174.160 175.510 -0.032 0.000 1.107 22 N CA -0.814 52.196 53.050 -0.068 0.000 0.869 22 N CB 1.240 39.701 38.487 -0.043 0.000 0.983 22 N HN -0.264 7.838 8.380 -0.194 0.161 0.487 23 V N 1.386 121.272 119.914 -0.045 0.000 2.470 23 V HA -0.262 4.010 4.120 0.061 -0.116 0.276 23 V C -1.087 175.026 176.094 0.032 0.000 1.040 23 V CA 1.570 63.889 62.300 0.031 0.000 1.008 23 V CB -0.055 31.825 31.823 0.095 0.000 0.990 23 V HN -0.793 7.137 8.190 -0.121 0.187 0.477 24 K N 7.819 128.248 120.400 0.047 0.000 2.021 24 K HA -0.158 4.179 4.320 0.029 0.000 0.205 24 K C 0.147 176.788 176.600 0.069 0.000 1.047 24 K CA 1.864 58.177 56.287 0.044 0.000 0.943 24 K CB 0.933 33.456 32.500 0.037 0.000 0.725 24 K HN 0.789 8.963 8.250 0.054 0.109 0.439 25 R N -3.332 117.219 120.500 0.086 0.000 2.626 25 R HA 0.181 4.591 4.340 0.116 0.000 0.274 25 R C -2.724 173.652 176.300 0.126 0.000 1.031 25 R CA -0.766 55.395 56.100 0.102 0.000 0.898 25 R CB 3.145 33.489 30.300 0.074 0.000 1.222 25 R HN -0.602 7.717 8.270 0.082 0.000 0.455 26 L N -2.114 119.199 121.223 0.150 0.000 2.359 26 L HA 1.144 5.746 4.340 0.130 -0.184 0.256 26 L C -1.851 175.083 176.870 0.108 0.000 1.026 26 L CA -2.053 52.877 54.840 0.152 0.000 0.828 26 L CB 4.000 46.195 42.059 0.227 0.000 1.406 26 L HN 0.079 8.402 8.230 0.155 0.000 0.413 27 K N 1.180 121.631 120.400 0.084 0.000 2.543 27 K HA 0.274 4.619 4.320 0.041 0.000 0.255 27 K C -2.220 174.407 176.600 0.044 0.000 0.934 27 K CA -1.118 55.201 56.287 0.052 0.000 0.810 27 K CB 3.427 35.953 32.500 0.044 0.000 1.315 27 K HN -0.200 8.105 8.250 0.092 0.000 0.433 28 I N 4.898 125.480 120.570 0.020 0.000 2.307 28 I HA 0.210 4.537 4.170 0.027 -0.141 0.289 28 I C -1.087 175.038 176.117 0.014 0.000 1.021 28 I CA -0.504 60.803 61.300 0.012 0.000 1.224 28 I CB 0.849 38.837 38.000 -0.021 0.000 1.376 28 I HN 0.353 8.568 8.210 0.009 0.000 0.470 29 L N 9.972 131.213 121.223 0.030 0.000 2.259 29 L HA 0.274 4.625 4.340 0.018 0.000 0.288 29 L C -2.155 174.730 176.870 0.025 0.000 1.051 29 L CA -1.423 53.434 54.840 0.028 0.000 0.824 29 L CB 1.599 43.681 42.059 0.039 0.000 1.206 29 L HN 1.098 9.248 8.230 0.047 0.108 0.429 30 N N 8.169 126.875 118.700 0.011 0.000 2.482 30 N HA 0.204 5.066 4.740 0.005 -0.119 0.242 30 N C -0.764 174.752 175.510 0.010 0.000 1.100 30 N CA -0.976 52.077 53.050 0.004 0.000 0.946 30 N CB 0.005 38.487 38.487 -0.008 0.000 1.227 30 N HN 0.424 8.808 8.380 0.006 0.000 0.508 31 T N 0.770 115.336 114.554 0.018 0.000 2.743 31 T HA 0.449 4.808 4.350 0.016 0.000 0.293 31 T C -1.322 173.385 174.700 0.012 0.000 0.945 31 T CA -2.906 59.206 62.100 0.019 0.000 1.030 31 T CB 0.789 69.675 68.868 0.031 0.000 0.912 31 T HN 0.279 8.534 8.240 0.025 0.000 0.483 32 P HA -0.120 4.300 4.420 0.000 0.000 0.221 32 P C -0.312 176.991 177.300 0.006 0.000 1.150 32 P CA 1.528 64.630 63.100 0.004 0.000 0.800 32 P CB 0.046 31.747 31.700 0.002 0.000 0.787 33 N N -4.131 114.576 118.700 0.011 0.000 2.300 33 N HA -0.135 4.611 4.740 0.009 0.000 0.179 33 N C -0.309 175.209 175.510 0.014 0.000 1.016 33 N CA 0.822 53.880 53.050 0.013 0.000 0.876 33 N CB -0.710 37.788 38.487 0.019 0.000 0.979 33 N HN -0.046 8.302 8.380 0.013 0.040 0.432 34 c N -0.456 118.156 118.600 0.019 0.000 3.153 34 c HA 0.112 4.691 4.570 0.015 0.000 0.194 34 c C -1.129 172.972 174.090 0.018 0.000 2.416 34 c CA -0.338 56.005 56.329 0.022 0.000 1.229 34 c CB 1.810 44.343 42.510 0.039 0.000 1.261 34 c HN -0.744 7.385 8.230 0.021 0.113 0.750 35 A N -1.598 121.238 122.820 0.027 0.000 3.929 35 A HA 0.135 4.451 4.320 -0.006 0.000 0.264 35 A C -2.943 174.652 177.584 0.019 0.000 0.988 35 A CA -0.197 51.846 52.037 0.010 0.000 0.553 35 A CB 0.426 19.428 19.000 0.004 0.000 1.716 35 A HN 0.073 8.245 8.150 0.038 0.000 0.835 36 L N -1.305 119.911 121.223 -0.011 0.000 2.278 36 L HA 0.156 4.631 4.340 0.005 -0.132 0.287 36 L C -0.515 176.398 176.870 0.072 0.000 1.072 36 L CA -0.486 54.348 54.840 -0.011 0.000 0.819 36 L CB 0.084 42.093 42.059 -0.084 0.000 1.176 36 L HN 0.079 8.280 8.230 -0.048 0.000 0.435 37 Q N 4.033 123.913 119.800 0.133 0.000 2.322 37 Q HA 0.355 5.000 4.340 0.509 0.000 0.265 37 Q C -1.232 174.870 176.000 0.170 0.000 0.985 37 Q CA -0.887 55.071 55.803 0.258 0.000 0.849 37 Q CB 2.645 31.497 28.738 0.189 0.000 1.274 37 Q HN 0.569 8.890 8.270 0.085 0.000 0.449 38 I N 2.899 123.600 120.570 0.217 0.000 2.740 38 I HA 0.991 5.454 4.170 0.085 -0.242 0.303 38 I C -0.715 175.486 176.117 0.138 0.000 1.044 38 I CA -2.342 59.032 61.300 0.124 0.000 1.064 38 I CB 3.594 41.630 38.000 0.059 0.000 1.249 38 I HN 0.050 8.496 8.210 0.394 0.000 0.433 39 V N -1.129 118.850 119.914 0.108 0.000 2.656 39 V HA 0.627 4.945 4.120 0.108 -0.133 0.307 39 V C -2.459 173.707 176.094 0.120 0.000 1.051 39 V CA -2.802 59.560 62.300 0.103 0.000 0.893 39 V CB 3.117 34.987 31.823 0.077 0.000 0.999 39 V HN 0.202 8.450 8.190 0.096 0.000 0.426 40 A N 4.066 126.961 122.820 0.125 0.000 2.311 40 A HA 0.608 5.162 4.320 0.159 -0.138 0.306 40 A C -2.318 175.329 177.584 0.104 0.000 1.189 40 A CA -1.623 50.500 52.037 0.143 0.000 0.791 40 A CB 3.069 22.181 19.000 0.186 0.000 1.172 40 A HN 1.173 9.273 8.150 0.113 0.118 0.481 41 R N 6.141 126.696 120.500 0.091 0.000 2.255 41 R HA 0.599 5.187 4.340 0.060 -0.212 0.326 41 R C -1.002 175.333 176.300 0.060 0.000 0.986 41 R CA -2.231 53.908 56.100 0.066 0.000 0.847 41 R CB 2.114 32.446 30.300 0.054 0.000 1.111 41 R HN 0.354 8.684 8.270 0.101 0.000 0.452 42 L N 7.310 128.562 121.223 0.049 0.000 2.426 42 L HA 0.243 4.798 4.340 0.041 -0.191 0.271 42 L C 0.589 177.474 176.870 0.025 0.000 1.169 42 L CA 0.641 55.504 54.840 0.038 0.000 0.836 42 L CB 0.119 42.199 42.059 0.034 0.000 1.112 42 L HN 0.805 8.952 8.230 0.048 0.112 0.465 43 K N 2.151 122.560 120.400 0.015 0.000 2.057 43 K HA -0.355 3.973 4.320 0.013 0.000 0.206 43 K C 1.838 178.442 176.600 0.006 0.000 1.050 43 K CA 3.745 60.037 56.287 0.008 0.000 0.935 43 K CB 0.058 32.556 32.500 -0.003 0.000 0.715 43 K HN 0.641 8.891 8.250 0.011 0.006 0.439 44 N N -1.957 116.746 118.700 0.004 0.000 2.278 44 N HA -0.086 4.655 4.740 0.001 0.000 0.181 44 N C 1.111 176.625 175.510 0.007 0.000 1.023 44 N CA 2.169 55.221 53.050 0.003 0.000 0.862 44 N CB 0.270 38.756 38.487 -0.001 0.000 1.003 44 N HN -0.560 8.018 8.380 0.003 -0.196 0.431 45 N N -1.664 117.043 118.700 0.011 0.000 2.331 45 N HA -0.195 4.551 4.740 0.009 0.000 0.180 45 N C -0.095 175.423 175.510 0.013 0.000 1.019 45 N CA 0.211 53.269 53.050 0.013 0.000 0.881 45 N CB 0.404 38.901 38.487 0.018 0.000 0.972 45 N HN -0.068 8.320 8.380 0.013 0.000 0.435 46 N N -3.381 115.329 118.700 0.016 0.000 2.863 46 N HA -0.432 4.476 4.740 0.020 -0.156 0.245 46 N C -2.100 173.422 175.510 0.019 0.000 1.001 46 N CA 1.504 54.565 53.050 0.017 0.000 0.901 46 N CB -0.936 37.558 38.487 0.012 0.000 1.124 46 N HN -0.213 8.044 8.380 0.017 0.133 0.582 47 R N -2.185 118.328 120.500 0.021 0.000 2.668 47 R HA 0.173 4.524 4.340 0.018 0.000 0.279 47 R C -1.370 174.948 176.300 0.031 0.000 0.976 47 R CA -1.211 54.901 56.100 0.021 0.000 0.978 47 R CB 1.435 31.744 30.300 0.014 0.000 1.133 47 R HN -0.447 7.753 8.270 0.022 0.083 0.484 48 Q N 3.230 123.047 119.800 0.029 0.000 2.293 48 Q HA 0.835 5.421 4.340 0.053 -0.215 0.261 48 Q C -0.700 175.322 176.000 0.036 0.000 0.960 48 Q CA -1.415 54.412 55.803 0.040 0.000 0.882 48 Q CB 2.161 30.922 28.738 0.039 0.000 1.275 48 Q HN 0.268 8.551 8.270 0.022 0.000 0.445 49 V N -0.546 119.400 119.914 0.052 0.000 2.789 49 V HA 0.551 4.686 4.120 0.025 0.000 0.311 49 V C -1.053 175.086 176.094 0.076 0.000 1.073 49 V CA -2.564 59.765 62.300 0.048 0.000 0.921 49 V CB 3.785 35.637 31.823 0.049 0.000 1.009 49 V HN 0.843 8.971 8.190 0.069 0.103 0.426 50 c N 4.888 123.525 118.600 0.062 0.000 2.648 50 c HA 0.140 4.993 4.570 0.116 -0.214 0.419 50 c C 0.802 175.021 174.090 0.214 0.000 1.352 50 c CA 0.619 57.011 56.329 0.103 0.000 1.816 50 c CB -2.073 40.414 42.510 -0.039 0.000 2.598 50 c HN 0.743 8.991 8.230 0.029 0.000 0.598 51 I N 4.070 124.789 120.570 0.248 0.000 2.428 51 I HA 0.293 4.747 4.170 0.179 -0.177 0.296 51 I C -0.457 175.783 176.117 0.205 0.000 0.985 51 I CA -1.009 60.407 61.300 0.192 0.000 1.260 51 I CB 1.312 39.358 38.000 0.076 0.000 1.389 51 I HN 0.438 8.629 8.210 0.221 0.151 0.484 52 D N 4.089 124.522 120.400 0.054 0.000 2.417 52 D HA 0.065 4.347 4.640 -0.597 0.000 0.250 52 D C 0.019 176.104 176.300 -0.358 0.000 1.166 52 D CA -1.457 52.397 54.000 -0.244 0.000 0.881 52 D CB 1.770 42.493 40.800 -0.129 0.000 1.164 52 D HN -0.214 8.104 8.370 0.072 0.095 0.467 53 P HA -0.047 4.190 4.420 -0.304 0.000 0.229 53 P C -0.426 176.698 177.300 -0.293 0.000 1.160 53 P CA 1.082 63.963 63.100 -0.365 0.000 0.777 53 P CB 0.310 31.785 31.700 -0.376 0.000 0.814 54 K N -4.660 115.572 120.400 -0.279 0.000 2.444 54 K HA 0.007 4.215 4.320 -0.187 0.000 0.193 54 K C 0.655 177.148 176.600 -0.177 0.000 1.024 54 K CA -0.681 55.488 56.287 -0.197 0.000 1.077 54 K CB -1.107 31.301 32.500 -0.153 0.000 0.833 54 K HN -0.612 7.558 8.250 -0.325 -0.114 0.517 55 L N 1.778 122.858 121.223 -0.238 0.000 2.559 55 L HA -0.204 4.053 4.340 -0.138 0.000 0.274 55 L C 1.191 177.904 176.870 -0.261 0.000 1.205 55 L CA 0.114 54.797 54.840 -0.263 0.000 0.907 55 L CB 0.255 42.028 42.059 -0.477 0.000 1.153 55 L HN -0.801 7.312 8.230 -0.275 -0.048 0.490 56 K N 4.577 124.912 120.400 -0.108 0.000 2.097 56 K HA -0.212 4.079 4.320 -0.048 0.000 0.206 56 K C 1.827 178.440 176.600 0.023 0.000 1.049 56 K CA 3.226 59.497 56.287 -0.027 0.000 0.933 56 K CB -0.258 32.266 32.500 0.040 0.000 0.717 56 K HN 0.600 8.821 8.250 -0.049 0.000 0.442 57 W N -4.999 116.319 121.300 0.031 0.000 2.402 57 W HA -0.110 4.580 4.660 0.049 0.000 0.286 57 W C 1.096 177.673 176.519 0.096 0.000 1.221 57 W CA 1.463 58.836 57.345 0.047 0.000 1.257 57 W CB -1.078 28.392 29.460 0.016 0.000 1.120 57 W HN -0.094 8.134 8.180 0.099 0.011 0.551 58 I N 1.722 121.901 120.570 -0.652 0.000 2.142 58 I HA -0.554 3.212 4.170 -0.672 0.000 0.240 58 I C 2.062 178.080 176.117 -0.165 0.000 1.078 58 I CA 2.919 63.837 61.300 -0.637 0.000 1.343 58 I CB -0.803 36.714 38.000 -0.805 0.000 1.046 58 I HN -0.947 6.575 8.210 -0.964 0.110 0.405 59 Q N -1.760 117.951 119.800 -0.148 0.000 2.172 59 Q HA -0.309 3.981 4.340 -0.084 0.000 0.200 59 Q C 2.219 178.222 176.000 0.005 0.000 0.964 59 Q CA 2.843 58.602 55.803 -0.073 0.000 0.855 59 Q CB -0.408 28.278 28.738 -0.087 0.000 0.918 59 Q HN -0.404 7.739 8.270 -0.211 0.000 0.444 60 E N -2.129 118.110 120.200 0.066 0.000 2.358 60 E HA -0.256 4.136 4.350 0.070 0.000 0.195 60 E C 0.013 176.732 176.600 0.199 0.000 1.010 60 E CA 1.598 58.068 56.400 0.116 0.000 0.856 60 E CB 0.180 29.958 29.700 0.130 0.000 0.795 60 E HN -0.377 8.000 8.360 0.057 0.017 0.504 61 Y N -2.652 117.705 120.300 0.095 0.000 2.333 61 Y HA -0.001 4.612 4.550 0.106 0.000 0.287 61 Y C 0.836 176.787 175.900 0.084 0.000 1.149 61 Y CA 2.011 60.188 58.100 0.128 0.000 1.193 61 Y CB 1.851 40.467 38.460 0.260 0.000 1.175 61 Y HN -0.771 7.498 8.280 0.269 0.172 0.518 62 L N -1.750 119.402 121.223 -0.119 0.000 2.217 62 L HA -0.152 3.900 4.340 -0.480 0.000 0.211 62 L C 1.898 178.678 176.870 -0.150 0.000 1.107 62 L CA 2.968 57.663 54.840 -0.241 0.000 0.783 62 L CB -0.584 41.423 42.059 -0.085 0.000 0.919 62 L HN 0.287 8.592 8.230 0.124 0.000 0.442 63 E N -3.208 116.943 120.200 -0.083 0.000 2.307 63 E HA -0.074 4.234 4.350 -0.069 0.000 0.195 63 E C 2.278 178.851 176.600 -0.046 0.000 0.975 63 E CA 2.293 58.656 56.400 -0.061 0.000 0.878 63 E CB -0.174 29.495 29.700 -0.051 0.000 0.845 63 E HN -0.550 7.737 8.360 -0.048 0.044 0.488 64 K N -0.773 119.609 120.400 -0.029 0.000 2.335 64 K HA 0.054 4.366 4.320 -0.014 0.000 0.195 64 K C 0.797 177.387 176.600 -0.017 0.000 1.058 64 K CA 0.851 57.133 56.287 -0.008 0.000 0.988 64 K CB 0.243 32.757 32.500 0.025 0.000 0.880 64 K HN -0.544 7.693 8.250 -0.021 0.000 0.513 65 A N -0.865 121.925 122.820 -0.051 0.000 1.942 65 A HA 0.064 4.377 4.320 -0.013 0.000 0.209 65 A C 1.344 178.860 177.584 -0.114 0.000 1.214 65 A CA 2.163 54.164 52.037 -0.060 0.000 0.686 65 A CB 0.339 19.325 19.000 -0.024 0.000 0.871 65 A HN -0.057 7.932 8.150 -0.081 0.112 0.460 66 L N -1.752 119.352 121.223 -0.198 0.000 2.127 66 L HA -0.041 4.219 4.340 -0.133 0.000 0.203 66 L C 1.648 178.462 176.870 -0.095 0.000 1.080 66 L CA 2.057 56.799 54.840 -0.164 0.000 0.768 66 L CB -0.299 41.626 42.059 -0.223 0.000 0.924 66 L HN -0.278 7.795 8.230 -0.262 0.000 0.444 67 N N -2.186 116.461 118.700 -0.087 0.000 2.258 67 N HA -0.064 4.646 4.740 -0.050 0.000 0.183 67 N C -0.178 175.308 175.510 -0.040 0.000 1.029 67 N CA 0.075 53.091 53.050 -0.056 0.000 0.857 67 N CB 1.604 40.058 38.487 -0.055 0.000 1.008 67 N HN -0.577 7.739 8.380 -0.107 0.000 0.433 68 K N 0.000 120.377 120.400 -0.038 0.000 0.000 68 K HA 0.000 4.374 4.320 -0.019 -0.066 0.000 68 K CA 0.000 56.273 56.287 -0.023 0.000 0.000 68 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 68 K HN 0.000 8.107 8.250 -0.046 0.115 0.000