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 1sdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcALQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKALN 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 4.343 4.320 0.039 0.000 0.191 1 K C 0.000 176.622 176.600 0.037 0.000 0.988 1 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 P HA 0.129 4.557 4.420 0.014 0.000 0.207 2 P C -0.374 176.938 177.300 0.018 0.000 1.212 2 P CA 0.824 63.934 63.100 0.016 0.000 0.914 2 P CB 0.895 32.593 31.700 -0.004 0.000 0.750 3 V N -3.253 116.671 119.914 0.016 0.000 3.382 3 V HA 0.030 4.173 4.120 0.038 0.000 0.214 3 V C -1.121 174.986 176.094 0.021 0.000 1.651 3 V CA 1.208 63.522 62.300 0.023 0.000 0.975 3 V CB 0.232 32.062 31.823 0.010 0.000 1.008 3 V HN 0.082 8.275 8.190 0.004 0.000 0.478 4 S N -1.652 114.027 115.700 -0.035 0.000 2.663 4 S HA -0.022 4.394 4.470 -0.090 0.000 0.215 4 S C -1.658 172.820 174.600 -0.203 0.000 0.758 4 S CA 0.589 58.733 58.200 -0.094 0.000 0.967 4 S CB -0.638 62.541 63.200 -0.035 0.000 1.586 4 S HN -0.188 8.094 8.310 -0.048 0.000 0.506 5 L N 0.710 121.799 121.223 -0.223 0.000 2.595 5 L HA 0.233 4.415 4.340 -0.263 0.000 0.259 5 L C -1.437 175.307 176.870 -0.210 0.000 1.033 5 L CA 0.392 55.103 54.840 -0.215 0.000 0.901 5 L CB 0.511 42.505 42.059 -0.108 0.000 1.151 5 L HN -0.306 7.820 8.230 -0.173 0.000 0.453 6 S N 1.855 117.359 115.700 -0.327 0.000 6.372 6 S HA 0.084 4.494 4.470 -0.099 0.000 0.097 6 S C 0.134 174.642 174.600 -0.153 0.000 1.206 6 S CA 0.902 58.995 58.200 -0.178 0.000 1.380 6 S CB 0.584 63.743 63.200 -0.068 0.000 1.932 6 S HN 0.211 8.216 8.310 -0.508 0.000 0.560 7 Y N 0.215 120.518 120.300 0.004 0.000 2.337 7 Y HA -0.014 4.539 4.550 0.005 0.000 0.293 7 Y C -0.730 175.172 175.900 0.003 0.000 1.123 7 Y CA 0.410 58.512 58.100 0.004 0.000 1.201 7 Y CB -0.620 37.841 38.460 0.002 0.000 1.011 7 Y HN -0.201 7.758 8.280 -0.535 0.000 0.545 8 R N -0.588 119.644 120.500 -0.446 0.000 3.151 8 R HA -0.212 4.177 4.340 0.082 0.000 0.283 8 R C -0.020 176.241 176.300 -0.065 0.000 1.140 8 R CA -0.122 55.880 56.100 -0.162 0.000 1.162 8 R CB 0.313 30.431 30.300 -0.304 0.000 1.121 8 R HN -0.669 6.837 8.270 -1.238 0.022 0.552 9 c N 0.496 119.075 118.600 -0.035 0.000 2.611 9 c HA -0.031 4.549 4.570 0.016 0.000 0.416 9 c C -0.153 173.920 174.090 -0.027 0.000 1.366 9 c CA -0.232 56.092 56.329 -0.008 0.000 1.761 9 c CB -1.370 41.142 42.510 0.003 0.000 2.619 9 c HN 0.237 8.447 8.230 -0.034 0.000 0.606 10 P HA -0.008 4.392 4.420 -0.033 0.000 0.222 10 P C -1.086 176.202 177.300 -0.020 0.000 1.157 10 P CA 0.569 63.659 63.100 -0.018 0.000 0.816 10 P CB 0.158 31.855 31.700 -0.005 0.000 0.813 11 c N -1.779 116.821 118.600 0.001 0.000 2.539 11 c HA 0.040 4.565 4.570 -0.076 0.000 0.392 11 c C 0.982 175.080 174.090 0.012 0.000 1.269 11 c CA 0.208 56.527 56.329 -0.016 0.000 2.250 11 c CB 0.526 43.028 42.510 -0.013 0.000 2.584 11 c HN 0.072 8.321 8.230 0.032 0.000 0.589 12 R N 0.832 121.286 120.500 -0.077 0.000 2.437 12 R HA 0.090 4.271 4.340 -0.263 0.000 0.184 12 R C -0.622 175.366 176.300 -0.521 0.000 0.850 12 R CA 0.316 56.199 56.100 -0.362 0.000 1.073 12 R CB 1.345 31.290 30.300 -0.592 0.000 1.336 12 R HN 0.558 8.788 8.270 -0.068 0.000 0.640 13 F N -0.497 119.535 119.950 0.137 0.000 2.482 13 F HA 0.191 4.862 4.527 0.241 0.000 0.331 13 F C -1.537 174.351 175.800 0.146 0.000 1.115 13 F CA -1.339 56.765 58.000 0.173 0.000 0.955 13 F CB 1.841 40.887 39.000 0.076 0.000 1.136 13 F HN -0.343 7.992 8.300 0.057 0.000 0.452 14 F N 1.476 121.521 119.950 0.158 0.000 2.436 14 F HA 0.420 5.193 4.527 0.096 -0.188 0.340 14 F C 0.637 176.494 175.800 0.096 0.000 1.113 14 F CA -2.019 56.038 58.000 0.095 0.000 1.022 14 F CB 2.038 41.059 39.000 0.035 0.000 1.128 14 F HN 0.419 9.079 8.300 0.601 0.000 0.466 15 E N 5.437 125.746 120.200 0.180 0.000 2.127 15 E HA 0.290 4.736 4.350 0.161 0.000 0.262 15 E C 0.147 176.854 176.600 0.178 0.000 1.144 15 E CA -1.055 55.443 56.400 0.163 0.000 1.144 15 E CB -1.783 27.995 29.700 0.130 0.000 1.297 15 E HN 0.424 8.830 8.360 0.077 0.000 0.469 16 S N 2.396 118.176 115.700 0.133 0.000 2.419 16 S HA -0.322 4.237 4.470 0.149 0.000 0.233 16 S C 0.742 175.419 174.600 0.129 0.000 1.016 16 S CA 2.692 60.950 58.200 0.097 0.000 0.974 16 S CB 0.017 63.212 63.200 -0.008 0.000 0.786 16 S HN -0.421 7.915 8.310 0.115 0.043 0.492 17 H N 0.295 119.450 119.070 0.141 0.000 2.489 17 H HA -0.155 4.469 4.556 0.113 0.000 0.295 17 H C 0.201 175.614 175.328 0.141 0.000 1.082 17 H CA 0.618 56.738 56.048 0.120 0.000 1.295 17 H CB 0.190 30.002 29.762 0.084 0.000 1.380 17 H HN 0.026 8.300 8.280 0.032 0.025 0.548 18 V N -1.467 118.624 119.914 0.296 0.000 3.178 18 V HA -0.290 3.930 4.120 0.167 0.000 0.306 18 V C -1.496 174.792 176.094 0.324 0.000 1.107 18 V CA 1.924 64.380 62.300 0.259 0.000 1.195 18 V CB 0.297 32.294 31.823 0.290 0.000 0.993 18 V HN -0.546 7.635 8.190 0.274 0.174 0.493 19 A N 3.553 126.399 122.820 0.043 0.000 2.520 19 A HA 0.332 4.455 4.320 -0.329 0.000 0.298 19 A C -0.567 176.429 177.584 -0.981 0.000 1.051 19 A CA -0.960 50.856 52.037 -0.369 0.000 0.690 19 A CB 2.768 21.657 19.000 -0.185 0.000 1.281 19 A HN -0.189 8.100 8.150 -0.026 -0.155 0.402 20 R N 2.005 121.206 120.500 -2.165 0.000 2.204 20 R HA -0.383 2.742 4.340 -2.025 0.000 0.253 20 R C 0.085 175.962 176.300 -0.706 0.000 1.172 20 R CA 2.794 57.884 56.100 -1.684 0.000 0.994 20 R CB -0.534 29.072 30.300 -1.157 0.000 0.874 20 R HN 0.640 6.954 8.270 -3.260 0.000 0.462 21 A N -3.414 119.108 122.820 -0.498 0.000 1.835 21 A HA -0.199 3.985 4.320 -0.227 0.000 0.215 21 A C 1.013 178.467 177.584 -0.217 0.000 1.199 21 A CA 2.347 54.222 52.037 -0.270 0.000 0.615 21 A CB -0.149 18.738 19.000 -0.187 0.000 0.838 21 A HN -0.230 7.552 8.150 -0.547 0.040 0.444 22 N N -3.758 114.820 118.700 -0.202 0.000 2.521 22 N HA -0.084 4.595 4.740 -0.103 0.000 0.188 22 N C -0.326 175.107 175.510 -0.128 0.000 1.146 22 N CA 0.608 53.581 53.050 -0.129 0.000 0.893 22 N CB 0.164 38.600 38.487 -0.085 0.000 0.975 22 N HN -0.438 7.807 8.380 -0.225 0.000 0.451 23 V N 1.374 121.159 119.914 -0.215 0.000 2.530 23 V HA -0.206 3.870 4.120 -0.073 0.000 0.282 23 V C -0.751 175.281 176.094 -0.104 0.000 1.048 23 V CA 0.508 62.713 62.300 -0.159 0.000 0.997 23 V CB -0.173 31.482 31.823 -0.281 0.000 0.987 23 V HN -0.558 7.239 8.190 -0.332 0.193 0.477 24 K N 6.585 126.971 120.400 -0.025 0.000 2.078 24 K HA -0.079 4.237 4.320 -0.008 0.000 0.203 24 K C 0.378 177.045 176.600 0.110 0.000 1.043 24 K CA 1.186 57.484 56.287 0.019 0.000 0.960 24 K CB 1.369 33.885 32.500 0.026 0.000 0.761 24 K HN 0.693 8.832 8.250 -0.005 0.108 0.448 25 H N -4.254 114.798 119.070 -0.030 0.000 2.990 25 H HA 0.217 4.752 4.556 -0.036 0.000 0.343 25 H C -2.433 172.896 175.328 0.002 0.000 1.270 25 H CA -0.504 55.532 56.048 -0.021 0.000 1.118 25 H CB 3.870 33.625 29.762 -0.013 0.000 1.861 25 H HN -0.630 7.719 8.280 0.116 0.000 0.544 26 L N 0.560 121.510 121.223 -0.454 0.000 2.362 26 L HA 0.314 4.620 4.340 -0.057 0.000 0.271 26 L C -1.259 175.533 176.870 -0.129 0.000 1.002 26 L CA -0.746 53.964 54.840 -0.217 0.000 0.818 26 L CB 2.974 44.864 42.059 -0.283 0.000 1.298 26 L HN 0.308 7.765 8.230 -1.288 0.000 0.420 27 K N 1.833 122.234 120.400 0.002 0.000 2.536 27 K HA 0.304 4.651 4.320 0.045 0.000 0.269 27 K C -2.294 174.338 176.600 0.054 0.000 0.965 27 K CA -1.210 55.104 56.287 0.045 0.000 0.860 27 K CB 4.519 37.059 32.500 0.066 0.000 1.423 27 K HN 0.352 8.614 8.250 0.019 0.000 0.438 28 I N -0.892 119.712 120.570 0.057 0.000 2.828 28 I HA 0.316 4.638 4.170 0.051 -0.122 0.302 28 I C -0.966 175.176 176.117 0.041 0.000 1.101 28 I CA -1.434 59.897 61.300 0.052 0.000 1.031 28 I CB 3.207 41.242 38.000 0.059 0.000 1.231 28 I HN 0.040 8.284 8.210 0.057 0.000 0.427 29 L N 4.206 125.451 121.223 0.036 0.000 2.342 29 L HA 0.238 4.597 4.340 0.031 0.000 0.276 29 L C -1.684 175.205 176.870 0.032 0.000 0.997 29 L CA -1.289 53.570 54.840 0.032 0.000 0.838 29 L CB 1.519 43.594 42.059 0.026 0.000 1.224 29 L HN -0.165 8.088 8.230 0.039 0.000 0.416 30 N N 4.298 123.016 118.700 0.030 0.000 2.402 30 N HA 0.026 4.781 4.740 0.026 0.000 0.252 30 N C -1.090 174.438 175.510 0.030 0.000 1.118 30 N CA -0.138 52.928 53.050 0.027 0.000 0.945 30 N CB -0.095 38.406 38.487 0.023 0.000 1.147 30 N HN 0.319 8.716 8.380 0.030 0.000 0.495 31 T N 7.647 122.220 114.554 0.033 0.000 2.856 31 T HA 0.495 4.871 4.350 0.043 0.000 0.283 31 T C -1.870 172.853 174.700 0.038 0.000 1.008 31 T CA -3.404 58.720 62.100 0.041 0.000 0.997 31 T CB 1.313 70.210 68.868 0.048 0.000 0.992 31 T HN -0.314 7.945 8.240 0.031 0.000 0.454 32 P HA 0.059 4.492 4.420 0.021 0.000 0.215 32 P C 0.089 177.411 177.300 0.037 0.000 1.157 32 P CA 1.287 64.405 63.100 0.030 0.000 0.869 32 P CB 0.787 32.500 31.700 0.022 0.000 0.781 33 N N -0.648 118.090 118.700 0.064 0.000 2.272 33 N HA -0.145 4.626 4.740 0.053 0.000 0.185 33 N C -0.009 175.543 175.510 0.071 0.000 1.014 33 N CA 1.846 54.947 53.050 0.085 0.000 0.870 33 N CB 0.023 38.627 38.487 0.196 0.000 0.975 33 N HN 0.313 8.740 8.380 0.079 0.000 0.433 34 c N -3.958 114.678 118.600 0.059 0.000 2.967 34 c HA 0.116 4.706 4.570 0.033 0.000 0.372 34 c C -1.941 172.166 174.090 0.028 0.000 1.455 34 c CA -1.463 54.890 56.329 0.040 0.000 1.638 34 c CB 2.820 45.355 42.510 0.042 0.000 2.096 34 c HN -0.521 7.711 8.230 0.063 0.036 0.466 35 A N -1.324 121.508 122.820 0.021 0.000 2.450 35 A HA 0.172 4.498 4.320 0.010 0.000 0.281 35 A C -0.915 176.683 177.584 0.025 0.000 1.372 35 A CA -0.977 51.068 52.037 0.014 0.000 0.886 35 A CB 1.014 20.014 19.000 -0.000 0.000 1.462 35 A HN 0.242 8.404 8.150 0.020 0.000 0.514 36 L N -0.703 120.531 121.223 0.019 0.000 2.385 36 L HA -0.047 4.311 4.340 0.030 0.000 0.285 36 L C -0.305 176.597 176.870 0.053 0.000 1.125 36 L CA -0.261 54.596 54.840 0.027 0.000 0.890 36 L CB -0.282 41.782 42.059 0.009 0.000 1.251 36 L HN 0.102 8.336 8.230 0.006 0.000 0.445 37 Q N 4.272 124.116 119.800 0.073 0.000 2.389 37 Q HA 0.066 4.520 4.340 0.190 0.000 0.244 37 Q C -0.458 175.593 176.000 0.085 0.000 1.056 37 Q CA -0.823 55.054 55.803 0.123 0.000 0.908 37 Q CB -0.204 28.604 28.738 0.117 0.000 1.273 37 Q HN -0.042 8.263 8.270 0.058 0.000 0.471 38 I N 6.189 126.823 120.570 0.108 0.000 2.505 38 I HA -0.144 4.068 4.170 0.070 0.000 0.287 38 I C -0.478 175.649 176.117 0.016 0.000 1.104 38 I CA 0.590 61.937 61.300 0.078 0.000 1.387 38 I CB -0.604 37.460 38.000 0.107 0.000 1.404 38 I HN 0.211 8.515 8.210 0.158 0.000 0.528 39 V N 2.967 122.884 119.914 0.005 0.000 3.211 39 V HA 0.450 4.583 4.120 -0.106 -0.076 0.319 39 V C -1.434 174.665 176.094 0.010 0.000 1.096 39 V CA -3.169 59.111 62.300 -0.034 0.000 1.029 39 V CB 1.860 33.670 31.823 -0.023 0.000 1.137 39 V HN 0.595 8.707 8.190 0.031 0.097 0.453 40 A N -1.331 121.495 122.820 0.009 0.000 2.493 40 A HA 0.418 4.861 4.320 0.051 -0.091 0.300 40 A C -2.358 175.253 177.584 0.045 0.000 1.152 40 A CA -0.457 51.609 52.037 0.048 0.000 0.643 40 A CB 3.057 22.114 19.000 0.095 0.000 1.316 40 A HN 0.370 8.509 8.150 -0.018 0.000 0.469 41 R N -0.214 120.323 120.500 0.061 0.000 2.518 41 R HA 0.702 5.271 4.340 0.035 -0.208 0.296 41 R C -1.488 174.835 176.300 0.038 0.000 1.080 41 R CA -0.803 55.326 56.100 0.049 0.000 0.922 41 R CB 2.444 32.781 30.300 0.061 0.000 1.184 41 R HN -0.083 8.231 8.270 0.073 0.000 0.445 42 L N 6.039 127.278 121.223 0.026 0.000 2.453 42 L HA 0.281 4.720 4.340 0.001 -0.098 0.261 42 L C -0.363 176.506 176.870 -0.002 0.000 1.179 42 L CA 0.510 55.356 54.840 0.010 0.000 0.813 42 L CB 0.658 42.727 42.059 0.016 0.000 1.110 42 L HN 0.875 9.120 8.230 0.026 0.000 0.466 43 K N 1.000 121.390 120.400 -0.018 0.000 2.108 43 K HA 0.000 4.406 4.320 -0.015 -0.095 0.204 43 K C 2.056 178.644 176.600 -0.020 0.000 1.036 43 K CA 1.047 57.321 56.287 -0.021 0.000 0.965 43 K CB 0.042 32.522 32.500 -0.034 0.000 0.804 43 K HN 0.653 8.785 8.250 -0.029 0.101 0.454 44 N N -0.976 117.710 118.700 -0.024 0.000 2.247 44 N HA -0.274 4.452 4.740 -0.023 0.000 0.189 44 N C 0.757 176.258 175.510 -0.015 0.000 1.009 44 N CA 2.448 55.485 53.050 -0.021 0.000 0.872 44 N CB -0.187 38.286 38.487 -0.024 0.000 0.980 44 N HN 0.075 8.436 8.380 -0.031 0.000 0.436 45 N N -2.791 115.903 118.700 -0.010 0.000 2.414 45 N HA 0.005 4.740 4.740 -0.008 0.000 0.177 45 N C -0.908 174.599 175.510 -0.006 0.000 1.062 45 N CA 0.099 53.145 53.050 -0.006 0.000 0.890 45 N CB 0.090 38.577 38.487 0.000 0.000 1.070 45 N HN -0.064 8.272 8.380 -0.009 0.039 0.454 46 N N -3.960 114.737 118.700 -0.005 0.000 2.726 46 N HA -0.375 4.480 4.740 -0.004 -0.117 0.253 46 N C -1.561 173.949 175.510 -0.001 0.000 1.059 46 N CA 1.347 54.394 53.050 -0.004 0.000 0.701 46 N CB -1.438 37.045 38.487 -0.008 0.000 0.899 46 N HN 0.056 8.246 8.380 -0.006 0.187 0.548 47 R N -3.710 116.793 120.500 0.004 0.000 2.733 47 R HA 0.161 4.504 4.340 0.004 0.000 0.272 47 R C -2.651 173.656 176.300 0.011 0.000 1.029 47 R CA -1.313 54.790 56.100 0.006 0.000 0.888 47 R CB 4.739 35.040 30.300 0.003 0.000 1.251 47 R HN -0.614 7.660 8.270 0.006 0.000 0.464 48 Q N 2.328 122.134 119.800 0.010 0.000 2.243 48 Q HA 0.515 5.049 4.340 0.017 -0.183 0.252 48 Q C -0.792 175.207 176.000 -0.002 0.000 0.909 48 Q CA -0.435 55.373 55.803 0.009 0.000 0.922 48 Q CB 1.277 30.020 28.738 0.007 0.000 1.215 48 Q HN 0.137 8.412 8.270 0.007 0.000 0.427 49 V N -0.309 119.598 119.914 -0.012 0.000 3.147 49 V HA 0.382 4.472 4.120 -0.050 0.000 0.306 49 V C -1.960 174.061 176.094 -0.121 0.000 1.209 49 V CA -2.197 60.076 62.300 -0.045 0.000 1.023 49 V CB 3.849 35.671 31.823 -0.003 0.000 1.059 49 V HN 0.553 8.604 8.190 -0.000 0.138 0.435 50 c N 1.756 120.179 118.600 -0.294 0.000 2.303 50 c HA 0.247 4.707 4.570 -0.392 -0.125 0.341 50 c C 0.337 174.140 174.090 -0.478 0.000 1.244 50 c CA -0.088 55.872 56.329 -0.615 0.000 1.765 50 c CB -1.811 39.836 42.510 -1.438 0.000 2.379 50 c HN 0.455 8.522 8.230 -0.272 0.000 0.530 51 I N 4.590 125.079 120.570 -0.135 0.000 2.612 51 I HA -0.053 4.201 4.170 0.140 0.000 0.295 51 I C -1.085 175.232 176.117 0.334 0.000 1.011 51 I CA -0.136 61.227 61.300 0.107 0.000 1.326 51 I CB 1.406 39.472 38.000 0.110 0.000 1.427 51 I HN -0.459 7.687 8.210 -0.106 0.000 0.537 52 D N 3.338 123.917 120.400 0.298 0.000 2.345 52 D HA 0.173 5.026 4.640 0.356 0.000 0.247 52 D C 0.295 176.608 176.300 0.021 0.000 1.108 52 D CA -1.492 52.639 54.000 0.218 0.000 0.894 52 D CB 1.602 42.455 40.800 0.089 0.000 1.203 52 D HN 0.075 8.571 8.370 0.210 0.000 0.430 53 P HA -0.002 4.361 4.420 -0.094 0.000 0.231 53 P C -0.521 176.710 177.300 -0.115 0.000 1.168 53 P CA 1.051 64.102 63.100 -0.082 0.000 0.779 53 P CB 0.473 32.127 31.700 -0.076 0.000 0.844 54 K N -3.334 117.006 120.400 -0.100 0.000 2.437 54 K HA 0.036 4.302 4.320 -0.089 0.000 0.198 54 K C -0.065 176.482 176.600 -0.088 0.000 1.024 54 K CA -0.896 55.337 56.287 -0.089 0.000 1.148 54 K CB -0.697 31.758 32.500 -0.074 0.000 0.860 54 K HN -0.315 7.840 8.250 -0.090 0.040 0.515 55 L N -0.604 120.536 121.223 -0.138 0.000 2.473 55 L HA -0.158 4.151 4.340 -0.051 0.000 0.268 55 L C 1.037 177.827 176.870 -0.133 0.000 1.215 55 L CA 0.033 54.781 54.840 -0.153 0.000 0.823 55 L CB 0.800 42.645 42.059 -0.356 0.000 1.099 55 L HN -0.864 7.181 8.230 -0.166 0.085 0.483 56 K N 0.777 121.174 120.400 -0.005 0.000 2.103 56 K HA -0.290 4.047 4.320 0.029 0.000 0.204 56 K C 1.843 178.509 176.600 0.110 0.000 1.052 56 K CA 3.800 60.127 56.287 0.067 0.000 0.945 56 K CB 0.180 32.763 32.500 0.138 0.000 0.722 56 K HN 0.708 9.001 8.250 0.072 0.000 0.443 57 W N -4.230 117.105 121.300 0.058 0.000 2.640 57 W HA -0.023 4.672 4.660 0.058 0.000 0.268 57 W C 0.636 177.219 176.519 0.107 0.000 1.263 57 W CA 1.456 58.840 57.345 0.065 0.000 1.344 57 W CB -0.992 28.496 29.460 0.047 0.000 1.093 57 W HN -0.124 8.196 8.180 0.233 0.000 0.603 58 I N 0.653 120.767 120.570 -0.759 0.000 3.059 58 I HA -0.360 3.596 4.170 -0.356 0.000 0.270 58 I C 1.374 177.363 176.117 -0.214 0.000 1.238 58 I CA 2.387 63.329 61.300 -0.597 0.000 1.478 58 I CB -0.999 36.477 38.000 -0.873 0.000 1.097 58 I HN -0.501 7.078 8.210 -1.051 0.000 0.455 59 Q N 0.267 119.971 119.800 -0.161 0.000 2.167 59 Q HA -0.259 4.006 4.340 -0.124 0.000 0.202 59 Q C 1.933 177.905 176.000 -0.047 0.000 0.970 59 Q CA 3.028 58.773 55.803 -0.096 0.000 0.855 59 Q CB -0.611 28.089 28.738 -0.063 0.000 0.911 59 Q HN -0.219 7.916 8.270 -0.175 0.030 0.438 60 E N -0.439 119.771 120.200 0.018 0.000 2.122 60 E HA -0.247 4.119 4.350 0.028 0.000 0.190 60 E C 1.867 178.520 176.600 0.088 0.000 0.977 60 E CA 2.300 58.735 56.400 0.059 0.000 0.820 60 E CB -0.268 29.496 29.700 0.107 0.000 0.770 60 E HN -0.414 7.948 8.360 0.033 0.018 0.462 61 Y N 1.429 121.723 120.300 -0.010 0.000 2.133 61 Y HA -0.287 4.281 4.550 0.030 0.000 0.287 61 Y C 1.311 177.189 175.900 -0.037 0.000 1.134 61 Y CA 2.201 60.298 58.100 -0.004 0.000 1.133 61 Y CB -0.000 38.459 38.460 -0.002 0.000 0.987 61 Y HN -0.671 7.635 8.280 0.184 0.085 0.502 62 L N -2.025 118.900 121.223 -0.497 0.000 2.191 62 L HA -0.433 3.391 4.340 -0.859 0.000 0.212 62 L C 2.075 178.769 176.870 -0.294 0.000 1.103 62 L CA 3.152 57.664 54.840 -0.546 0.000 0.769 62 L CB -0.229 41.624 42.059 -0.344 0.000 0.908 62 L HN 0.774 8.728 8.230 -0.255 0.123 0.438 63 E N -0.620 119.478 120.200 -0.170 0.000 2.047 63 E HA -0.377 3.914 4.350 -0.097 0.000 0.191 63 E C 1.883 178.436 176.600 -0.080 0.000 0.987 63 E CA 3.405 59.747 56.400 -0.097 0.000 0.799 63 E CB -0.043 29.629 29.700 -0.048 0.000 0.752 63 E HN -0.383 7.767 8.360 -0.141 0.125 0.449 64 K N -2.135 118.231 120.400 -0.057 0.000 2.211 64 K HA 0.085 4.509 4.320 -0.017 -0.114 0.201 64 K C 1.766 178.341 176.600 -0.042 0.000 1.052 64 K CA 1.714 57.989 56.287 -0.019 0.000 0.973 64 K CB -0.147 32.376 32.500 0.038 0.000 0.766 64 K HN -0.509 7.714 8.250 -0.046 0.000 0.466 65 A N -1.142 121.601 122.820 -0.128 0.000 1.930 65 A HA -0.129 4.177 4.320 -0.023 0.000 0.217 65 A C 1.114 178.611 177.584 -0.145 0.000 1.175 65 A CA 1.961 53.902 52.037 -0.159 0.000 0.627 65 A CB -0.184 18.504 19.000 -0.520 0.000 0.815 65 A HN 0.359 8.277 8.150 -0.199 0.113 0.443 66 L N -1.727 119.391 121.223 -0.175 0.000 2.022 66 L HA -0.198 4.075 4.340 -0.111 0.000 0.204 66 L C 0.601 177.428 176.870 -0.071 0.000 1.076 66 L CA 2.076 56.843 54.840 -0.121 0.000 0.749 66 L CB 0.614 42.596 42.059 -0.128 0.000 0.903 66 L HN -0.154 7.835 8.230 -0.219 0.110 0.439 67 N N 0.000 118.662 118.700 -0.063 0.000 1.763 67 N HA 0.000 4.720 4.740 -0.033 0.000 0.220 67 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 67 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 67 N HN 0.000 8.334 8.380 -0.077 0.000 0.667