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 2k03_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 P HA 0.004 4.432 4.420 0.013 0.000 0.264 2 P C -0.848 176.466 177.300 0.023 0.000 1.229 2 P CA -0.100 63.010 63.100 0.016 0.000 0.780 2 P CB -0.233 31.477 31.700 0.015 0.000 0.808 3 V N -0.023 119.904 119.914 0.021 0.000 2.385 3 V HA 0.436 4.579 4.120 0.038 0.000 0.277 3 V C -0.827 175.277 176.094 0.016 0.000 1.012 3 V CA -0.605 61.711 62.300 0.026 0.000 0.832 3 V CB 1.082 32.921 31.823 0.026 0.000 1.028 3 V HN 0.019 8.219 8.190 0.016 0.000 0.436 4 S N 5.402 121.111 115.700 0.016 0.000 2.460 4 S HA 0.067 4.538 4.470 0.002 0.000 0.185 4 S C 0.632 175.227 174.600 -0.009 0.000 0.908 4 S CA 1.395 59.597 58.200 0.004 0.000 0.894 4 S CB 1.076 64.279 63.200 0.004 0.000 0.855 4 S HN 0.301 8.626 8.310 0.025 0.000 0.574 5 L N -1.727 119.484 121.223 -0.020 0.000 3.195 5 L HA 0.295 4.607 4.340 -0.047 0.000 0.290 5 L C 1.096 177.908 176.870 -0.098 0.000 1.092 5 L CA 1.585 56.395 54.840 -0.049 0.000 1.094 5 L CB 0.228 42.261 42.059 -0.042 0.000 1.743 5 L HN 0.062 8.285 8.230 -0.012 0.000 0.579 6 S N 0.402 116.055 115.700 -0.077 0.000 2.351 6 S HA -0.212 4.142 4.470 -0.193 0.000 0.220 6 S C 0.395 174.784 174.600 -0.352 0.000 1.035 6 S CA 2.638 60.755 58.200 -0.138 0.000 1.031 6 S CB 0.116 63.331 63.200 0.025 0.000 0.928 6 S HN -0.137 8.154 8.310 -0.031 0.000 0.433 7 Y N -1.048 119.243 120.300 -0.015 0.000 2.344 7 Y HA 0.320 5.180 4.550 -0.023 -0.324 0.328 7 Y C -1.826 174.062 175.900 -0.020 0.000 1.067 7 Y CA -0.776 57.312 58.100 -0.021 0.000 1.247 7 Y CB 1.602 40.047 38.460 -0.025 0.000 1.113 7 Y HN -0.602 7.732 8.280 0.090 0.000 0.465 8 R N 3.756 124.304 120.500 0.081 0.000 2.500 8 R HA 0.367 4.746 4.340 0.065 0.000 0.299 8 R C -2.636 173.690 176.300 0.044 0.000 1.038 8 R CA -0.672 55.460 56.100 0.053 0.000 0.903 8 R CB 3.630 33.940 30.300 0.016 0.000 1.177 8 R HN 0.927 9.666 8.270 0.012 -0.461 0.455 9 c N 6.317 124.946 118.600 0.050 0.000 2.782 9 c HA 0.626 5.210 4.570 0.024 0.000 0.328 9 c C -1.311 172.790 174.090 0.019 0.000 1.145 9 c CA -2.535 53.812 56.329 0.031 0.000 1.358 9 c CB 2.120 44.651 42.510 0.034 0.000 1.841 9 c HN 0.356 8.617 8.230 0.053 0.000 0.477 10 P HA 0.182 4.612 4.420 0.017 0.000 0.245 10 P C -1.686 175.625 177.300 0.018 0.000 1.206 10 P CA 0.386 63.497 63.100 0.019 0.000 0.781 10 P CB 0.141 31.854 31.700 0.022 0.000 0.994 11 c N -2.798 115.808 118.600 0.010 0.000 3.285 11 c HA 0.198 4.772 4.570 0.006 0.000 0.320 11 c C -0.567 173.473 174.090 -0.083 0.000 1.411 11 c CA -1.606 54.723 56.329 0.000 0.000 1.429 11 c CB 3.558 46.103 42.510 0.058 0.000 1.812 11 c HN -0.776 7.374 8.230 0.009 0.085 0.454 12 R N -0.235 120.179 120.500 -0.143 0.000 2.072 12 R HA 0.142 4.222 4.340 -0.433 0.000 0.214 12 R C 0.034 175.878 176.300 -0.761 0.000 1.168 12 R CA 0.441 56.281 56.100 -0.434 0.000 1.020 12 R CB 0.489 30.590 30.300 -0.331 0.000 0.914 12 R HN 0.346 8.582 8.270 -0.057 0.000 0.449 13 F N -2.421 117.472 119.950 -0.095 0.000 2.629 13 F HA 0.086 4.362 4.527 -0.418 0.000 0.316 13 F C -1.624 174.085 175.800 -0.153 0.000 1.081 13 F CA -1.950 55.896 58.000 -0.258 0.000 0.954 13 F CB 2.209 41.062 39.000 -0.244 0.000 1.337 13 F HN -0.685 7.622 8.300 0.011 0.000 0.474 14 F N -1.409 118.662 119.950 0.202 0.000 2.421 14 F HA 0.185 4.767 4.527 0.092 0.000 0.337 14 F C -0.654 175.210 175.800 0.107 0.000 1.105 14 F CA -2.385 55.679 58.000 0.107 0.000 1.049 14 F CB 0.990 40.017 39.000 0.045 0.000 1.139 14 F HN -0.233 7.478 8.300 -0.981 0.000 0.479 15 E N 2.327 122.693 120.200 0.276 0.000 2.283 15 E HA 0.190 4.649 4.350 0.181 0.000 0.278 15 E C -0.568 176.165 176.600 0.222 0.000 1.027 15 E CA -0.353 56.172 56.400 0.209 0.000 0.843 15 E CB 1.309 31.112 29.700 0.171 0.000 1.062 15 E HN 0.192 8.597 8.360 0.262 0.112 0.401 16 S N 1.282 117.123 115.700 0.235 0.000 2.731 16 S HA -0.030 4.531 4.470 0.152 0.000 0.244 16 S C 0.302 175.019 174.600 0.195 0.000 1.084 16 S CA 1.436 59.760 58.200 0.207 0.000 0.877 16 S CB 0.481 63.812 63.200 0.218 0.000 0.798 16 S HN 0.520 8.975 8.310 0.242 0.000 0.496 17 H N 0.579 119.728 119.070 0.133 0.000 2.704 17 H HA 0.172 4.814 4.556 0.144 0.000 0.315 17 H C -0.762 174.640 175.328 0.124 0.000 1.117 17 H CA -0.546 55.574 56.048 0.121 0.000 1.129 17 H CB -0.731 29.075 29.762 0.074 0.000 1.439 17 H HN -0.086 8.449 8.280 0.424 0.000 0.528 18 V N 0.725 120.793 119.914 0.257 0.000 2.539 18 V HA 0.129 4.337 4.120 0.146 0.000 0.292 18 V C -1.768 174.418 176.094 0.154 0.000 1.045 18 V CA -1.642 60.784 62.300 0.210 0.000 0.945 18 V CB 1.991 33.962 31.823 0.247 0.000 0.993 18 V HN -0.873 7.368 8.190 0.292 0.124 0.464 19 A N 5.968 128.776 122.820 -0.020 0.000 2.363 19 A HA 0.135 4.294 4.320 -0.268 0.000 0.270 19 A C 0.550 177.792 177.584 -0.570 0.000 1.121 19 A CA -0.106 51.788 52.037 -0.238 0.000 0.800 19 A CB 0.844 19.750 19.000 -0.157 0.000 1.052 19 A HN 0.330 8.484 8.150 0.007 0.000 0.493 20 R N 3.870 123.712 120.500 -1.096 0.000 2.115 20 R HA -0.237 2.611 4.340 -2.487 0.000 0.230 20 R C 1.398 177.333 176.300 -0.610 0.000 1.111 20 R CA 2.619 57.807 56.100 -1.519 0.000 0.976 20 R CB -0.225 29.223 30.300 -1.420 0.000 0.870 20 R HN 0.734 8.426 8.270 -0.963 0.000 0.445 21 A N -4.657 117.928 122.820 -0.392 0.000 2.169 21 A HA -0.080 4.140 4.320 -0.168 0.000 0.212 21 A C 0.045 177.541 177.584 -0.146 0.000 1.153 21 A CA 1.571 53.485 52.037 -0.204 0.000 0.756 21 A CB -0.449 18.461 19.000 -0.151 0.000 0.813 21 A HN -0.030 7.841 8.150 -0.417 0.029 0.471 22 N N -2.283 116.318 118.700 -0.165 0.000 2.280 22 N HA 0.113 4.809 4.740 -0.072 0.000 0.192 22 N C -1.099 174.367 175.510 -0.072 0.000 1.109 22 N CA -0.244 52.749 53.050 -0.094 0.000 0.855 22 N CB 1.458 39.901 38.487 -0.073 0.000 0.974 22 N HN -0.610 7.444 8.380 -0.242 0.181 0.482 23 V N -5.413 114.448 119.914 -0.088 0.000 2.716 23 V HA 0.502 4.720 4.120 -0.044 -0.125 0.304 23 V C -0.533 175.548 176.094 -0.021 0.000 1.053 23 V CA -1.662 60.612 62.300 -0.043 0.000 0.984 23 V CB 1.742 33.576 31.823 0.017 0.000 1.021 23 V HN -0.992 7.053 8.190 -0.148 0.056 0.467 24 K N 2.204 122.576 120.400 -0.046 0.000 2.202 24 K HA -0.013 4.331 4.320 0.039 0.000 0.201 24 K C 0.208 176.880 176.600 0.121 0.000 1.051 24 K CA 1.320 57.615 56.287 0.013 0.000 0.977 24 K CB 0.988 33.483 32.500 -0.008 0.000 0.792 24 K HN 0.622 8.808 8.250 -0.107 0.000 0.469 25 H N -7.409 111.707 119.070 0.078 0.000 2.863 25 H HA 0.256 4.892 4.556 0.134 0.000 0.274 25 H C -2.859 172.497 175.328 0.048 0.000 1.457 25 H CA -1.070 55.030 56.048 0.087 0.000 1.151 25 H CB 1.101 30.906 29.762 0.071 0.000 1.844 25 H HN -0.663 7.505 8.280 -0.188 0.000 0.562 26 L N -1.320 120.055 121.223 0.254 0.000 2.346 26 L HA 0.232 4.595 4.340 0.037 0.000 0.276 26 L C -1.098 175.895 176.870 0.205 0.000 1.006 26 L CA -0.950 53.944 54.840 0.089 0.000 0.817 26 L CB 1.840 43.798 42.059 -0.169 0.000 1.272 26 L HN 0.263 8.670 8.230 0.295 0.000 0.421 27 K N 4.326 124.808 120.400 0.138 0.000 2.450 27 K HA 0.384 4.764 4.320 0.100 0.000 0.257 27 K C -1.956 174.662 176.600 0.029 0.000 0.953 27 K CA -0.930 55.423 56.287 0.110 0.000 0.844 27 K CB 2.563 35.157 32.500 0.157 0.000 1.103 27 K HN 0.735 8.921 8.250 0.073 0.108 0.429 28 I N 5.601 126.175 120.570 0.007 0.000 2.441 28 I HA 0.726 5.051 4.170 -0.028 -0.171 0.295 28 I C -0.411 175.701 176.117 -0.008 0.000 0.994 28 I CA -1.430 59.859 61.300 -0.018 0.000 1.144 28 I CB 1.728 39.706 38.000 -0.037 0.000 1.314 28 I HN 0.359 8.577 8.210 0.013 0.000 0.445 29 L N 6.626 127.843 121.223 -0.011 0.000 2.434 29 L HA 0.359 4.695 4.340 -0.007 0.000 0.260 29 L C -2.032 174.832 176.870 -0.010 0.000 0.983 29 L CA -0.475 54.362 54.840 -0.006 0.000 0.820 29 L CB 4.359 46.420 42.059 0.005 0.000 1.361 29 L HN 0.487 8.707 8.230 -0.017 0.000 0.410 30 N N 0.861 119.555 118.700 -0.010 0.000 2.399 30 N HA 0.291 5.024 4.740 -0.011 0.000 0.280 30 N C -0.742 174.764 175.510 -0.007 0.000 1.008 30 N CA -0.712 52.331 53.050 -0.011 0.000 0.894 30 N CB 1.674 40.151 38.487 -0.017 0.000 1.273 30 N HN 0.152 8.527 8.380 -0.008 0.000 0.486 31 T N 0.862 115.414 114.554 -0.004 0.000 2.944 31 T HA 0.519 4.866 4.350 -0.006 0.000 0.284 31 T C 0.325 175.016 174.700 -0.015 0.000 1.010 31 T CA -3.477 58.620 62.100 -0.005 0.000 1.025 31 T CB 0.590 69.460 68.868 0.003 0.000 1.079 31 T HN -0.209 8.031 8.240 -0.000 0.000 0.516 32 P HA -0.095 4.306 4.420 -0.031 0.000 0.222 32 P C -0.266 177.004 177.300 -0.050 0.000 1.147 32 P CA 2.104 65.181 63.100 -0.038 0.000 0.790 32 P CB 0.213 31.885 31.700 -0.047 0.000 0.780 33 N N -2.821 115.846 118.700 -0.054 0.000 2.405 33 N HA 0.102 4.786 4.740 -0.093 0.000 0.175 33 N C -0.588 174.909 175.510 -0.022 0.000 1.051 33 N CA 0.531 53.539 53.050 -0.070 0.000 0.899 33 N CB 1.441 39.866 38.487 -0.103 0.000 1.000 33 N HN -0.470 7.838 8.380 -0.041 0.047 0.451 34 c N -0.316 118.283 118.600 -0.002 0.000 2.498 34 c HA 0.219 4.811 4.570 0.037 0.000 0.316 34 c C -0.402 173.699 174.090 0.019 0.000 1.209 34 c CA -0.670 55.675 56.329 0.026 0.000 1.518 34 c CB 1.556 44.091 42.510 0.042 0.000 2.147 34 c HN -0.671 7.444 8.230 -0.008 0.111 0.483 35 A N 2.235 125.073 122.820 0.029 0.000 1.836 35 A HA -0.225 4.092 4.320 -0.005 0.000 0.215 35 A C -0.466 177.103 177.584 -0.025 0.000 1.214 35 A CA 2.863 54.900 52.037 0.000 0.000 0.636 35 A CB 0.143 19.142 19.000 -0.000 0.000 0.847 35 A HN 0.452 8.638 8.150 0.060 0.000 0.451 36 C N -1.236 118.034 119.300 -0.050 0.000 2.891 36 C HA 0.192 4.623 4.460 -0.049 0.000 0.342 36 C C -2.087 172.840 174.990 -0.104 0.000 1.126 36 C CA -0.134 58.839 59.018 -0.076 0.000 1.322 36 C CB 1.834 29.513 27.740 -0.101 0.000 1.763 36 C HN -0.405 7.792 8.230 -0.055 0.000 0.491 37 Q N 4.902 124.661 119.800 -0.068 0.000 2.305 37 Q HA 0.353 4.633 4.340 -0.100 0.000 0.271 37 Q C -1.555 174.410 176.000 -0.058 0.000 1.046 37 Q CA -0.840 54.933 55.803 -0.051 0.000 0.798 37 Q CB 3.635 32.391 28.738 0.031 0.000 1.286 37 Q HN 0.041 8.280 8.270 -0.052 0.000 0.435 38 I N 3.593 124.112 120.570 -0.085 0.000 2.377 38 I HA 0.388 4.658 4.170 -0.062 -0.136 0.293 38 I C -1.445 174.650 176.117 -0.037 0.000 0.987 38 I CA -0.910 60.341 61.300 -0.082 0.000 1.185 38 I CB 2.060 39.964 38.000 -0.161 0.000 1.341 38 I HN -0.038 8.106 8.210 -0.111 0.000 0.455 39 V N 6.889 126.796 119.914 -0.010 0.000 2.448 39 V HA 0.665 4.955 4.120 0.022 -0.157 0.295 39 V C -1.712 174.384 176.094 0.003 0.000 1.025 39 V CA -1.864 60.443 62.300 0.012 0.000 0.859 39 V CB 2.408 34.246 31.823 0.024 0.000 0.988 39 V HN 1.180 9.240 8.190 -0.009 0.125 0.431 40 A N 7.071 129.891 122.820 0.001 0.000 2.340 40 A HA 0.766 5.160 4.320 -0.094 -0.130 0.331 40 A C -2.461 175.066 177.584 -0.095 0.000 1.140 40 A CA -2.286 49.726 52.037 -0.042 0.000 0.801 40 A CB 3.865 22.899 19.000 0.056 0.000 1.234 40 A HN 1.240 9.301 8.150 0.025 0.104 0.469 41 R N 2.237 122.591 120.500 -0.244 0.000 2.207 41 R HA 0.244 4.516 4.340 -0.112 0.000 0.334 41 R C -0.839 175.385 176.300 -0.127 0.000 1.013 41 R CA -1.814 54.165 56.100 -0.202 0.000 0.858 41 R CB 0.671 30.763 30.300 -0.347 0.000 1.094 41 R HN -0.052 7.966 8.270 -0.419 0.000 0.457 42 L N 6.704 127.892 121.223 -0.059 0.000 2.452 42 L HA 0.221 4.702 4.340 -0.036 -0.163 0.267 42 L C 0.630 177.480 176.870 -0.033 0.000 1.188 42 L CA 0.260 55.079 54.840 -0.035 0.000 0.821 42 L CB 0.399 42.450 42.059 -0.013 0.000 1.102 42 L HN 0.181 8.385 8.230 -0.043 0.000 0.470 43 K N 3.056 123.440 120.400 -0.027 0.000 2.469 43 K HA -0.258 4.053 4.320 -0.016 0.000 0.274 43 K C -0.046 176.548 176.600 -0.009 0.000 0.983 43 K CA 1.837 58.113 56.287 -0.017 0.000 0.974 43 K CB 0.355 32.844 32.500 -0.018 0.000 0.913 43 K HN 0.171 8.403 8.250 -0.029 0.000 0.493 44 N N -0.651 118.048 118.700 -0.003 0.000 2.065 44 N HA -0.415 4.329 4.740 0.006 0.000 0.169 44 N C -0.470 175.042 175.510 0.003 0.000 0.608 44 N CA 2.623 55.675 53.050 0.002 0.000 1.363 44 N CB -0.621 37.866 38.487 0.001 0.000 1.390 44 N HN 0.319 8.699 8.380 -0.000 0.000 0.417 45 N N 2.906 121.607 118.700 0.002 0.000 2.653 45 N HA 0.246 4.988 4.740 0.003 0.000 0.261 45 N C -1.384 174.127 175.510 0.002 0.000 1.216 45 N CA 0.387 53.438 53.050 0.003 0.000 0.784 45 N CB 1.272 39.763 38.487 0.006 0.000 1.327 45 N HN 0.077 8.458 8.380 0.001 0.000 0.539 46 N N 3.808 122.509 118.700 0.001 0.000 3.170 46 N HA -0.000 4.742 4.740 0.004 0.000 0.235 46 N C -1.566 173.946 175.510 0.005 0.000 1.037 46 N CA 0.894 53.946 53.050 0.003 0.000 1.160 46 N CB 1.346 39.834 38.487 0.002 0.000 1.606 46 N HN 0.671 9.050 8.380 -0.002 0.000 0.580 47 R N -2.887 117.615 120.500 0.003 0.000 3.123 47 R HA 0.169 4.511 4.340 0.005 0.000 0.268 47 R C -3.179 173.120 176.300 -0.000 0.000 0.962 47 R CA -0.460 55.643 56.100 0.005 0.000 0.826 47 R CB 0.532 30.839 30.300 0.011 0.000 1.532 47 R HN -0.333 7.937 8.270 0.000 0.000 0.445 48 Q N 0.356 120.158 119.800 0.004 0.000 2.333 48 Q HA 0.743 5.185 4.340 -0.013 -0.110 0.267 48 Q C -0.751 175.261 176.000 0.020 0.000 1.012 48 Q CA -1.039 54.763 55.803 -0.000 0.000 0.824 48 Q CB 2.163 30.897 28.738 -0.007 0.000 1.290 48 Q HN 0.069 8.346 8.270 0.010 0.000 0.449 49 V N -2.216 117.716 119.914 0.030 0.000 2.919 49 V HA 0.447 4.599 4.120 0.054 0.000 0.316 49 V C -1.728 174.406 176.094 0.067 0.000 1.077 49 V CA -2.239 60.095 62.300 0.056 0.000 0.977 49 V CB 3.427 35.293 31.823 0.072 0.000 1.039 49 V HN 0.848 9.050 8.190 0.020 0.000 0.441 50 c N 2.475 121.127 118.600 0.087 0.000 2.347 50 c HA 0.427 5.166 4.570 0.068 -0.128 0.353 50 c C -0.005 174.155 174.090 0.117 0.000 1.273 50 c CA -0.314 56.073 56.329 0.097 0.000 1.861 50 c CB -1.298 41.288 42.510 0.126 0.000 2.420 50 c HN 0.785 9.493 8.230 0.095 -0.421 0.542 51 I N 3.583 124.190 120.570 0.061 0.000 2.412 51 I HA 0.391 4.754 4.170 0.085 -0.142 0.296 51 I C -0.802 175.276 176.117 -0.065 0.000 0.987 51 I CA -2.541 58.765 61.300 0.010 0.000 1.180 51 I CB 1.371 39.310 38.000 -0.101 0.000 1.340 51 I HN 1.265 9.367 8.210 0.024 0.122 0.455 52 D N 5.409 125.772 120.400 -0.061 0.000 2.434 52 D HA 0.114 4.513 4.640 -0.401 0.000 0.252 52 D C -0.048 176.028 176.300 -0.373 0.000 1.185 52 D CA -1.685 52.172 54.000 -0.239 0.000 0.886 52 D CB 1.578 42.325 40.800 -0.089 0.000 1.148 52 D HN -0.098 8.279 8.370 0.011 0.000 0.483 53 P HA -0.127 4.094 4.420 -0.332 0.000 0.231 53 P C -0.822 176.292 177.300 -0.310 0.000 1.158 53 P CA 1.073 63.966 63.100 -0.345 0.000 0.763 53 P CB 0.038 31.557 31.700 -0.302 0.000 0.805 54 K N -4.778 115.430 120.400 -0.321 0.000 2.373 54 K HA 0.138 4.341 4.320 -0.196 0.000 0.202 54 K C -0.252 176.221 176.600 -0.211 0.000 1.025 54 K CA -1.236 54.913 56.287 -0.230 0.000 1.115 54 K CB 0.352 32.734 32.500 -0.195 0.000 0.858 54 K HN -0.154 8.136 8.250 -0.391 -0.275 0.525 55 L N 0.372 121.415 121.223 -0.299 0.000 2.483 55 L HA -0.178 4.052 4.340 -0.184 0.000 0.275 55 L C 0.846 177.536 176.870 -0.300 0.000 1.220 55 L CA -0.025 54.624 54.840 -0.319 0.000 0.833 55 L CB 1.012 42.748 42.059 -0.537 0.000 1.102 55 L HN -0.249 7.643 8.230 -0.368 0.117 0.490 56 K N 3.521 123.836 120.400 -0.141 0.000 2.000 56 K HA -0.461 3.847 4.320 -0.021 0.000 0.218 56 K C 1.576 178.199 176.600 0.039 0.000 1.053 56 K CA 3.961 60.242 56.287 -0.010 0.000 0.946 56 K CB 0.069 32.623 32.500 0.091 0.000 0.723 56 K HN 0.823 9.019 8.250 -0.090 0.000 0.446 57 W N -4.679 116.635 121.300 0.024 0.000 2.392 57 W HA -0.156 4.541 4.660 0.063 0.000 0.279 57 W C 1.735 178.322 176.519 0.113 0.000 1.225 57 W CA 1.291 58.675 57.345 0.065 0.000 1.233 57 W CB -1.090 28.411 29.460 0.067 0.000 1.122 57 W HN -0.086 8.271 8.180 0.295 0.000 0.561 58 I N 1.343 121.660 120.570 -0.422 0.000 2.286 58 I HA -0.456 3.566 4.170 -0.246 0.000 0.245 58 I C 2.008 178.066 176.117 -0.098 0.000 1.104 58 I CA 1.677 62.755 61.300 -0.370 0.000 1.397 58 I CB -1.150 36.471 38.000 -0.632 0.000 1.072 58 I HN -1.037 6.583 8.210 -0.773 0.126 0.417 59 Q N -0.142 119.595 119.800 -0.105 0.000 2.045 59 Q HA -0.375 3.929 4.340 -0.059 0.000 0.206 59 Q C 2.868 178.883 176.000 0.025 0.000 0.991 59 Q CA 3.529 59.307 55.803 -0.041 0.000 0.851 59 Q CB -0.617 28.099 28.738 -0.038 0.000 0.911 59 Q HN 0.608 8.598 8.270 -0.170 0.178 0.418 60 E N -0.916 119.323 120.200 0.065 0.000 2.158 60 E HA -0.275 4.103 4.350 0.047 0.000 0.191 60 E C 1.858 178.521 176.600 0.106 0.000 0.982 60 E CA 2.327 58.773 56.400 0.076 0.000 0.823 60 E CB -1.055 28.692 29.700 0.077 0.000 0.766 60 E HN -0.314 8.088 8.360 0.071 0.000 0.468 61 Y N 1.833 122.156 120.300 0.038 0.000 2.128 61 Y HA -0.392 4.201 4.550 0.072 0.000 0.284 61 Y C 1.737 177.645 175.900 0.014 0.000 1.154 61 Y CA 3.678 61.809 58.100 0.051 0.000 1.149 61 Y CB 0.100 38.605 38.460 0.075 0.000 0.976 61 Y HN -0.564 7.777 8.280 0.253 0.091 0.505 62 L N -2.861 118.510 121.223 0.246 0.000 2.017 62 L HA -0.523 3.922 4.340 0.176 0.000 0.208 62 L C 2.374 179.288 176.870 0.074 0.000 1.073 62 L CA 3.274 58.194 54.840 0.133 0.000 0.745 62 L CB -0.675 41.408 42.059 0.040 0.000 0.894 62 L HN 0.653 8.891 8.230 0.198 0.111 0.432 63 E N -1.024 119.206 120.200 0.050 0.000 2.070 63 E HA -0.409 3.951 4.350 0.017 0.000 0.197 63 E C 2.478 179.086 176.600 0.013 0.000 1.004 63 E CA 3.371 59.785 56.400 0.024 0.000 0.805 63 E CB -0.482 29.230 29.700 0.019 0.000 0.744 63 E HN -0.038 8.356 8.360 0.056 0.000 0.451 64 K N -2.537 117.864 120.400 0.002 0.000 2.097 64 K HA -0.150 4.271 4.320 -0.022 -0.114 0.205 64 K C 1.776 178.360 176.600 -0.027 0.000 1.050 64 K CA 2.513 58.782 56.287 -0.030 0.000 0.938 64 K CB -0.488 31.965 32.500 -0.077 0.000 0.718 64 K HN 0.234 8.382 8.250 0.010 0.108 0.442 65 C N -1.759 117.537 119.300 -0.008 0.000 2.450 65 C HA -0.084 4.371 4.460 -0.008 0.000 0.279 65 C C 2.279 177.281 174.990 0.019 0.000 1.335 65 C CA 2.403 61.429 59.018 0.015 0.000 1.749 65 C CB -1.501 26.286 27.740 0.078 0.000 1.963 65 C HN -0.420 7.806 8.230 0.011 0.011 0.501 66 L N -0.197 121.039 121.223 0.021 0.000 1.970 66 L HA -0.276 4.073 4.340 0.015 0.000 0.212 66 L C 0.775 177.649 176.870 0.005 0.000 1.071 66 L CA 2.725 57.573 54.840 0.014 0.000 0.751 66 L CB 0.040 42.105 42.059 0.012 0.000 0.889 66 L HN 0.094 8.153 8.230 0.028 0.188 0.432 67 N N -6.353 112.348 118.700 0.001 0.000 2.494 67 N HA -0.130 4.608 4.740 -0.004 0.000 0.316 67 N C -0.699 174.808 175.510 -0.005 0.000 0.715 67 N CA 0.343 53.391 53.050 -0.003 0.000 0.784 67 N CB 0.974 39.461 38.487 -0.001 0.000 2.442 67 N HN -0.137 8.244 8.380 0.002 0.000 1.213 68 K N 0.000 120.398 120.400 -0.004 0.000 0.000 68 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 68 K CA 0.000 56.284 56.287 -0.004 0.000 0.000 68 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 68 K HN 0.000 8.249 8.250 -0.001 0.000 0.000