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 1g91_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRFHATSAD ccISYTPRSI PcSLLESYFE TNSEcSKPGV IFLTKKGRRF DATA SEQUENCE cANPSDKQVQ VcMRMLKLDT RIKTRKN 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 M HA 0.000 4.467 4.480 -0.022 0.000 0.000 1 M C 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.000 1 M CB 0.000 32.591 32.600 -0.016 0.000 0.000 2 D N 4.164 124.535 120.400 -0.048 0.000 2.930 2 D HA 0.179 4.838 4.640 0.031 0.000 0.304 2 D C -1.136 174.928 176.300 -0.392 0.000 1.298 2 D CA -0.041 53.923 54.000 -0.061 0.000 0.949 2 D CB 0.093 40.937 40.800 0.072 0.000 1.013 2 D HN 0.219 8.557 8.370 -0.052 0.000 0.510 3 R N 1.130 121.427 120.500 -0.339 0.000 2.230 3 R HA 0.122 4.076 4.340 -0.644 0.000 0.337 3 R C -0.339 175.640 176.300 -0.534 0.000 1.063 3 R CA -0.390 55.381 56.100 -0.548 0.000 0.935 3 R CB -0.226 29.836 30.300 -0.396 0.000 1.121 3 R HN -0.362 7.750 8.270 -0.186 0.046 0.486 4 F N 2.921 122.820 119.950 -0.085 0.000 2.798 4 F HA 0.308 4.774 4.527 -0.103 0.000 0.333 4 F C -1.680 174.117 175.800 -0.005 0.000 1.324 4 F CA -2.186 55.779 58.000 -0.058 0.000 1.183 4 F CB -0.263 38.747 39.000 0.016 0.000 1.132 4 F HN -0.004 7.232 8.300 -1.772 0.000 0.521 5 H N -2.499 116.619 119.070 0.081 0.000 3.240 5 H HA 0.155 4.796 4.556 0.142 0.000 0.326 5 H C -0.520 174.827 175.328 0.033 0.000 1.015 5 H CA -1.302 54.799 56.048 0.089 0.000 1.504 5 H CB -0.317 29.479 29.762 0.057 0.000 1.754 5 H HN -0.548 7.196 8.280 -0.798 0.058 0.505 6 A N 5.178 128.040 122.820 0.070 0.000 6.204 6 A HA -0.347 3.993 4.320 0.034 0.000 0.272 6 A C -0.614 176.941 177.584 -0.048 0.000 2.040 6 A CA 1.020 53.078 52.037 0.036 0.000 0.717 6 A CB -0.639 18.416 19.000 0.092 0.000 1.126 6 A HN 0.249 8.458 8.150 0.100 0.000 0.378 7 T N -4.601 109.940 114.554 -0.022 0.000 3.231 7 T HA -0.017 4.274 4.350 -0.099 0.000 0.292 7 T C -0.136 174.551 174.700 -0.021 0.000 1.001 7 T CA 0.121 62.192 62.100 -0.048 0.000 0.920 7 T CB 0.705 69.558 68.868 -0.026 0.000 1.140 7 T HN -0.120 8.126 8.240 0.010 0.000 0.525 8 S N 3.128 118.837 115.700 0.015 0.000 2.642 8 S HA 0.105 4.586 4.470 0.019 0.000 0.309 8 S C 0.053 174.685 174.600 0.053 0.000 1.125 8 S CA -0.765 57.456 58.200 0.034 0.000 1.055 8 S CB -0.097 63.131 63.200 0.047 0.000 1.157 8 S HN -0.102 8.230 8.310 0.036 0.000 0.513 9 A N 7.580 130.414 122.820 0.023 0.000 2.259 9 A HA 0.089 4.457 4.320 0.080 0.000 0.278 9 A C -0.993 176.610 177.584 0.031 0.000 1.107 9 A CA -0.131 51.925 52.037 0.031 0.000 0.828 9 A CB 0.528 19.521 19.000 -0.013 0.000 1.111 9 A HN -0.031 8.121 8.150 0.003 0.000 0.498 10 D N -2.318 118.098 120.400 0.028 0.000 2.504 10 D HA 0.011 4.665 4.640 0.024 0.000 0.276 10 D C 0.074 176.386 176.300 0.020 0.000 1.073 10 D CA 0.233 54.246 54.000 0.022 0.000 0.905 10 D CB 0.478 41.288 40.800 0.016 0.000 1.350 10 D HN -0.060 8.328 8.370 0.029 0.000 0.496 11 c N -1.032 117.574 118.600 0.011 0.000 2.590 11 c HA 0.060 4.643 4.570 0.022 0.000 0.354 11 c C 0.332 174.407 174.090 -0.024 0.000 1.622 11 c CA -0.857 55.477 56.329 0.007 0.000 2.050 11 c CB 1.061 43.576 42.510 0.009 0.000 1.960 11 c HN -0.624 7.612 8.230 0.010 0.000 0.550 12 c N 1.758 120.332 118.600 -0.043 0.000 2.281 12 c HA 0.075 4.536 4.570 -0.182 0.000 0.336 12 c C 0.306 174.270 174.090 -0.211 0.000 1.217 12 c CA 0.412 56.635 56.329 -0.177 0.000 1.730 12 c CB -1.652 40.722 42.510 -0.227 0.000 2.338 12 c HN 0.032 8.261 8.230 -0.002 0.000 0.521 13 I N 5.303 125.746 120.570 -0.213 0.000 4.081 13 I HA 0.168 4.278 4.170 -0.100 0.000 0.333 13 I C -0.718 175.293 176.117 -0.176 0.000 1.413 13 I CA 0.067 61.281 61.300 -0.144 0.000 1.110 13 I CB -0.634 37.315 38.000 -0.086 0.000 1.082 13 I HN 0.330 8.420 8.210 -0.200 0.000 0.402 14 S N -0.811 114.687 115.700 -0.338 0.000 2.586 14 S HA 0.089 4.490 4.470 -0.116 0.000 0.296 14 S C -2.177 172.198 174.600 -0.373 0.000 1.120 14 S CA -0.366 57.694 58.200 -0.234 0.000 0.927 14 S CB 1.173 64.314 63.200 -0.099 0.000 1.114 14 S HN -0.575 7.375 8.310 -0.502 0.059 0.453 15 Y N 2.727 123.031 120.300 0.008 0.000 2.341 15 Y HA 0.201 4.921 4.550 0.035 -0.148 0.337 15 Y C 0.755 176.604 175.900 -0.084 0.000 1.014 15 Y CA -1.277 56.819 58.100 -0.006 0.000 1.111 15 Y CB 1.253 39.711 38.460 -0.004 0.000 1.194 15 Y HN 0.195 8.562 8.280 0.145 0.000 0.462 16 T N 6.194 120.707 114.554 -0.067 0.000 2.758 16 T HA 0.065 4.289 4.350 -0.210 0.000 0.281 16 T C -0.985 173.595 174.700 -0.199 0.000 0.963 16 T CA -1.620 60.301 62.100 -0.299 0.000 1.201 16 T CB 0.201 68.491 68.868 -0.963 0.000 0.906 16 T HN 0.379 8.594 8.240 -0.042 0.000 0.528 17 P HA 0.260 4.640 4.420 -0.067 0.000 0.230 17 P C -1.409 175.824 177.300 -0.112 0.000 1.791 17 P CA -0.472 62.577 63.100 -0.084 0.000 1.020 17 P CB -0.936 30.737 31.700 -0.045 0.000 1.977 18 R N 0.716 121.124 120.500 -0.154 0.000 2.594 18 R HA 0.169 4.448 4.340 -0.102 0.000 0.265 18 R C -0.539 175.674 176.300 -0.146 0.000 1.070 18 R CA -0.218 55.799 56.100 -0.139 0.000 0.909 18 R CB 3.510 33.717 30.300 -0.154 0.000 1.243 18 R HN -0.208 7.900 8.270 -0.185 0.051 0.455 19 S N 4.785 120.419 115.700 -0.109 0.000 4.139 19 S HA 0.070 4.467 4.470 -0.122 0.000 0.215 19 S C -0.181 174.354 174.600 -0.108 0.000 1.390 19 S CA 0.195 58.331 58.200 -0.107 0.000 0.885 19 S CB -0.733 62.419 63.200 -0.081 0.000 1.560 19 S HN 0.417 8.673 8.310 -0.089 0.000 0.449 20 I N 5.210 125.701 120.570 -0.133 0.000 2.634 20 I HA 0.029 4.157 4.170 -0.069 0.000 0.284 20 I C -1.547 174.500 176.117 -0.115 0.000 1.124 20 I CA -2.213 59.028 61.300 -0.098 0.000 1.417 20 I CB -0.206 37.754 38.000 -0.067 0.000 1.396 20 I HN -0.519 7.540 8.210 -0.170 0.049 0.571 21 P HA 0.131 4.491 4.420 -0.101 0.000 0.276 21 P C -0.391 176.848 177.300 -0.101 0.000 1.244 21 P CA -1.310 61.738 63.100 -0.086 0.000 0.801 21 P CB 0.915 32.584 31.700 -0.052 0.000 1.006 22 c N 0.763 119.296 118.600 -0.111 0.000 2.440 22 c HA -0.173 4.300 4.570 -0.162 0.000 0.278 22 c C 2.376 176.441 174.090 -0.043 0.000 1.295 22 c CA 2.006 58.271 56.329 -0.108 0.000 1.738 22 c CB -1.658 40.794 42.510 -0.097 0.000 1.987 22 c HN 0.344 8.512 8.230 -0.103 0.000 0.492 23 S N -0.282 115.401 115.700 -0.030 0.000 2.440 23 S HA -0.199 4.272 4.470 0.002 0.000 0.238 23 S C 0.589 175.190 174.600 0.002 0.000 1.010 23 S CA 2.640 60.836 58.200 -0.007 0.000 0.972 23 S CB -0.651 62.544 63.200 -0.008 0.000 0.774 23 S HN 0.433 8.707 8.310 -0.039 0.012 0.501 24 L N 0.318 121.539 121.223 -0.003 0.000 2.653 24 L HA 0.016 4.367 4.340 0.019 0.000 0.232 24 L C -1.538 175.352 176.870 0.032 0.000 1.169 24 L CA 0.093 54.943 54.840 0.016 0.000 0.951 24 L CB 0.342 42.412 42.059 0.018 0.000 1.181 24 L HN -0.731 7.319 8.230 -0.020 0.169 0.460 25 L N -3.741 117.499 121.223 0.029 0.000 2.283 25 L HA 0.106 4.476 4.340 0.051 0.000 0.259 25 L C -1.237 175.676 176.870 0.072 0.000 1.027 25 L CA -0.809 54.064 54.840 0.055 0.000 0.828 25 L CB 2.815 44.915 42.059 0.069 0.000 1.380 25 L HN -0.249 7.795 8.230 0.017 0.196 0.425 26 E N -2.248 118.010 120.200 0.097 0.000 2.357 26 E HA 0.276 4.677 4.350 0.085 0.000 0.202 26 E C -0.401 176.292 176.600 0.156 0.000 0.855 26 E CA -0.071 56.389 56.400 0.101 0.000 1.048 26 E CB 3.427 33.172 29.700 0.075 0.000 1.037 26 E HN 0.554 8.975 8.360 0.102 0.000 0.499 27 S N -4.287 111.535 115.700 0.203 0.000 2.727 27 S HA 0.176 4.866 4.470 0.366 0.000 0.278 27 S C -2.708 172.106 174.600 0.358 0.000 1.186 27 S CA -1.031 57.344 58.200 0.291 0.000 0.836 27 S CB 1.548 64.864 63.200 0.193 0.000 1.186 27 S HN -0.386 8.029 8.310 0.175 0.000 0.499 28 Y N -3.161 117.125 120.300 -0.022 0.000 2.741 28 Y HA 0.809 5.039 4.550 -0.703 -0.101 0.339 28 Y C -2.133 173.601 175.900 -0.277 0.000 1.226 28 Y CA -1.211 56.622 58.100 -0.445 0.000 1.072 28 Y CB 2.288 40.252 38.460 -0.827 0.000 1.331 28 Y HN -0.055 8.309 8.280 0.140 0.000 0.453 29 F N -5.079 114.612 119.950 -0.432 0.000 2.831 29 F HA 0.476 4.625 4.527 -0.630 0.000 0.318 29 F C -2.448 173.213 175.800 -0.231 0.000 1.174 29 F CA -1.876 55.872 58.000 -0.420 0.000 0.918 29 F CB 1.455 40.298 39.000 -0.262 0.000 1.364 29 F HN 0.396 7.821 8.300 -1.458 0.000 0.475 30 E N -0.270 119.972 120.200 0.071 0.000 2.202 30 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 30 E C 0.270 176.949 176.600 0.133 0.000 0.951 30 E CA -1.352 55.079 56.400 0.051 0.000 0.813 30 E CB 1.714 31.430 29.700 0.026 0.000 1.151 30 E HN 0.009 8.425 8.360 0.093 0.000 0.398 31 T N 1.409 116.026 114.554 0.105 0.000 2.698 31 T HA 0.020 4.456 4.350 0.143 0.000 0.295 31 T C -0.172 174.565 174.700 0.062 0.000 1.007 31 T CA -0.426 61.736 62.100 0.103 0.000 0.980 31 T CB 0.885 69.802 68.868 0.082 0.000 1.036 31 T HN 0.073 8.360 8.240 0.077 0.000 0.526 32 N N 0.614 119.340 118.700 0.043 0.000 2.497 32 N HA -0.078 4.673 4.740 0.017 0.000 0.268 32 N C 1.492 177.017 175.510 0.025 0.000 1.171 32 N CA 0.214 53.278 53.050 0.023 0.000 0.948 32 N CB 0.255 38.749 38.487 0.011 0.000 1.069 32 N HN 0.249 8.656 8.380 0.045 0.000 0.460 33 S N 5.663 121.375 115.700 0.021 0.000 2.469 33 S HA -0.217 4.270 4.470 0.029 0.000 0.238 33 S C 0.426 175.037 174.600 0.018 0.000 0.998 33 S CA 2.138 60.351 58.200 0.022 0.000 0.957 33 S CB -0.096 63.114 63.200 0.017 0.000 0.764 33 S HN 0.496 8.815 8.310 0.016 0.000 0.514 34 E N -1.059 119.148 120.200 0.013 0.000 2.268 34 E HA -0.092 4.263 4.350 0.009 0.000 0.195 34 E C 0.045 176.652 176.600 0.012 0.000 0.995 34 E CA 0.924 57.330 56.400 0.009 0.000 0.836 34 E CB 0.481 30.183 29.700 0.003 0.000 0.763 34 E HN -0.169 8.615 8.360 0.011 -0.418 0.491 35 c N 0.140 118.750 118.600 0.017 0.000 2.648 35 c HA -0.063 4.514 4.570 0.013 0.000 0.415 35 c C 1.181 175.285 174.090 0.024 0.000 1.366 35 c CA 0.936 57.277 56.329 0.019 0.000 1.756 35 c CB -0.714 41.811 42.510 0.025 0.000 2.549 35 c HN -0.322 7.763 8.230 0.019 0.156 0.597 36 S N 3.997 119.709 115.700 0.021 0.000 2.374 36 S HA -0.220 4.263 4.470 0.023 0.000 0.227 36 S C -0.083 174.540 174.600 0.037 0.000 1.037 36 S CA 2.328 60.543 58.200 0.025 0.000 1.024 36 S CB 0.174 63.386 63.200 0.020 0.000 0.861 36 S HN 0.130 8.449 8.310 0.015 0.000 0.456 37 K N 1.158 121.584 120.400 0.043 0.000 2.484 37 K HA 0.437 4.801 4.320 0.074 0.000 0.226 37 K C -2.381 174.270 176.600 0.085 0.000 1.031 37 K CA -2.486 53.843 56.287 0.070 0.000 1.026 37 K CB 0.125 32.670 32.500 0.076 0.000 1.412 37 K HN -0.317 7.946 8.250 0.034 0.007 0.492 38 P HA 0.140 4.606 4.420 0.077 0.000 0.277 38 P C -0.307 177.084 177.300 0.153 0.000 1.271 38 P CA -1.314 61.842 63.100 0.092 0.000 0.795 38 P CB 1.005 32.746 31.700 0.069 0.000 1.101 39 G N -3.253 105.637 108.800 0.149 0.000 2.349 39 G HA2 0.328 4.412 3.960 0.207 0.000 0.294 39 G HA3 0.328 4.518 3.960 0.384 0.000 0.294 39 G C -2.756 172.231 174.900 0.144 0.000 1.380 39 G CA 0.533 45.772 45.100 0.230 0.000 0.811 39 G HN 0.340 8.695 8.290 0.108 0.000 0.519 40 V N -0.243 119.764 119.914 0.154 0.000 2.472 40 V HA 0.381 4.573 4.120 -0.061 -0.109 0.290 40 V C -1.396 174.643 176.094 -0.092 0.000 1.037 40 V CA -0.363 61.928 62.300 -0.015 0.000 0.908 40 V CB 2.837 34.641 31.823 -0.031 0.000 0.985 40 V HN -0.216 8.128 8.190 0.258 0.000 0.454 41 I N 4.848 125.181 120.570 -0.394 0.000 2.355 41 I HA 0.557 4.895 4.170 -0.111 -0.235 0.288 41 I C -1.053 174.590 176.117 -0.789 0.000 0.999 41 I CA -1.290 59.721 61.300 -0.483 0.000 1.163 41 I CB 1.973 39.621 38.000 -0.586 0.000 1.316 41 I HN 0.756 8.665 8.210 -0.502 0.000 0.454 42 F N 6.951 126.747 119.950 -0.257 0.000 2.408 42 F HA 0.227 4.674 4.527 -0.134 0.000 0.344 42 F C -1.536 173.988 175.800 -0.460 0.000 1.112 42 F CA -0.459 57.397 58.000 -0.241 0.000 1.096 42 F CB 2.206 41.207 39.000 0.001 0.000 1.129 42 F HN 0.223 8.624 8.300 0.169 0.000 0.486 43 L N 4.006 125.175 121.223 -0.089 0.000 2.295 43 L HA 0.394 4.603 4.340 -0.218 0.000 0.285 43 L C -1.150 175.690 176.870 -0.050 0.000 1.035 43 L CA -1.236 53.549 54.840 -0.091 0.000 0.806 43 L CB 3.365 45.480 42.059 0.093 0.000 1.214 43 L HN 1.124 9.260 8.230 0.041 0.119 0.426 44 T N 2.068 116.554 114.554 -0.115 0.000 2.862 44 T HA 0.277 4.629 4.350 0.004 0.000 0.276 44 T C 0.516 175.218 174.700 0.004 0.000 0.974 44 T CA -1.653 60.427 62.100 -0.034 0.000 0.966 44 T CB 2.000 70.847 68.868 -0.034 0.000 1.072 44 T HN 0.698 8.709 8.240 -0.192 0.114 0.538 45 K N -0.720 119.692 120.400 0.020 0.000 2.525 45 K HA -0.100 4.237 4.320 0.027 0.000 0.192 45 K C 0.550 177.161 176.600 0.018 0.000 1.029 45 K CA 1.028 57.329 56.287 0.024 0.000 1.029 45 K CB -0.161 32.355 32.500 0.026 0.000 0.814 45 K HN 0.474 8.739 8.250 0.025 0.000 0.503 46 K N -0.158 120.250 120.400 0.014 0.000 2.570 46 K HA 0.092 4.422 4.320 0.017 0.000 0.210 46 K C -0.060 176.546 176.600 0.010 0.000 1.048 46 K CA -0.876 55.421 56.287 0.016 0.000 1.167 46 K CB -0.101 32.413 32.500 0.023 0.000 0.892 46 K HN -0.737 7.425 8.250 0.010 0.094 0.480 47 G N -0.667 108.137 108.800 0.007 0.000 2.258 47 G HA2 -0.388 3.578 3.960 0.010 0.000 0.274 47 G HA3 -0.388 3.577 3.960 0.009 0.000 0.274 47 G C -0.856 174.041 174.900 -0.004 0.000 1.021 47 G CA 0.865 45.968 45.100 0.006 0.000 0.798 47 G HN -0.331 7.872 8.290 0.009 0.092 0.507 48 R N -0.097 120.388 120.500 -0.026 0.000 2.480 48 R HA 0.296 4.623 4.340 -0.022 0.000 0.306 48 R C -1.972 174.215 176.300 -0.188 0.000 0.958 48 R CA -1.543 54.528 56.100 -0.049 0.000 0.861 48 R CB 2.377 32.676 30.300 -0.001 0.000 1.171 48 R HN -0.733 7.484 8.270 -0.028 0.037 0.445 49 R N 3.498 123.876 120.500 -0.203 0.000 2.807 49 R HA 1.049 5.059 4.340 -0.808 -0.155 0.276 49 R C -1.438 174.655 176.300 -0.344 0.000 0.979 49 R CA -1.527 54.313 56.100 -0.433 0.000 0.928 49 R CB 2.684 32.890 30.300 -0.157 0.000 1.191 49 R HN 0.214 8.432 8.270 -0.086 0.000 0.471 50 F N -3.666 116.317 119.950 0.055 0.000 2.726 50 F HA 0.443 4.977 4.527 0.012 0.000 0.324 50 F C -1.984 173.833 175.800 0.030 0.000 1.140 50 F CA -2.875 55.145 58.000 0.033 0.000 0.964 50 F CB 1.089 40.115 39.000 0.043 0.000 1.399 50 F HN -0.027 7.557 8.300 -1.193 0.000 0.491 51 c N -0.918 117.878 118.600 0.327 0.000 2.443 51 c HA 0.732 5.563 4.570 0.178 -0.154 0.369 51 c C -0.939 173.443 174.090 0.486 0.000 1.241 51 c CA -0.155 56.294 56.329 0.201 0.000 2.413 51 c CB 1.166 43.517 42.510 -0.266 0.000 2.451 51 c HN 0.465 8.835 8.230 0.235 0.000 0.595 52 A N 0.121 123.315 122.820 0.623 0.000 2.520 52 A HA 0.337 4.964 4.320 0.511 0.000 0.298 52 A C -2.840 174.939 177.584 0.325 0.000 1.051 52 A CA -0.757 51.615 52.037 0.558 0.000 0.690 52 A CB 3.238 22.614 19.000 0.628 0.000 1.281 52 A HN 0.917 9.285 8.150 0.504 0.084 0.402 53 N N 1.421 120.095 118.700 -0.042 0.000 2.520 53 N HA 0.195 4.762 4.740 -0.289 0.000 0.273 53 N C -0.245 175.250 175.510 -0.025 0.000 1.155 53 N CA -2.226 50.685 53.050 -0.231 0.000 0.967 53 N CB 1.452 39.703 38.487 -0.394 0.000 1.092 53 N HN 0.360 8.707 8.380 -0.054 0.000 0.457 54 P HA 0.131 4.602 4.420 0.084 0.000 0.245 54 P C -0.855 176.447 177.300 0.003 0.000 1.212 54 P CA 0.460 63.581 63.100 0.036 0.000 0.774 54 P CB -0.031 31.693 31.700 0.039 0.000 0.999 55 S N -1.776 113.902 115.700 -0.036 0.000 2.556 55 S HA 0.032 4.488 4.470 -0.024 0.000 0.216 55 S C -0.644 173.931 174.600 -0.042 0.000 0.970 55 S CA 0.523 58.699 58.200 -0.039 0.000 0.912 55 S CB 0.459 63.624 63.200 -0.059 0.000 0.790 55 S HN 0.015 8.529 8.310 -0.068 -0.245 0.504 56 D N 1.905 122.280 120.400 -0.042 0.000 2.351 56 D HA 0.052 4.657 4.640 -0.057 0.000 0.251 56 D C 0.330 176.605 176.300 -0.043 0.000 1.137 56 D CA -0.229 53.741 54.000 -0.051 0.000 0.879 56 D CB 1.786 42.550 40.800 -0.060 0.000 1.181 56 D HN -0.863 7.431 8.370 -0.035 0.055 0.448 57 K N 5.984 126.356 120.400 -0.047 0.000 2.147 57 K HA -0.380 3.920 4.320 -0.033 0.000 0.205 57 K C 1.646 178.211 176.600 -0.060 0.000 1.049 57 K CA 3.300 59.561 56.287 -0.043 0.000 0.936 57 K CB -0.509 31.967 32.500 -0.041 0.000 0.722 57 K HN 0.503 8.723 8.250 -0.050 0.000 0.446 58 Q N -1.650 118.100 119.800 -0.083 0.000 2.224 58 Q HA -0.221 4.055 4.340 -0.106 0.000 0.203 58 Q C 1.903 177.804 176.000 -0.165 0.000 0.970 58 Q CA 2.638 58.368 55.803 -0.122 0.000 0.865 58 Q CB -0.431 28.221 28.738 -0.142 0.000 0.922 58 Q HN -0.433 8.036 8.270 -0.080 -0.247 0.445 59 V N -0.013 119.826 119.914 -0.124 0.000 2.323 59 V HA -0.458 3.495 4.120 -0.279 0.000 0.244 59 V C 1.767 177.859 176.094 -0.002 0.000 1.041 59 V CA 4.202 66.456 62.300 -0.076 0.000 1.025 59 V CB -0.271 31.602 31.823 0.084 0.000 0.656 59 V HN -0.423 7.644 8.190 -0.087 0.070 0.451 60 Q N -1.300 118.498 119.800 -0.003 0.000 2.167 60 Q HA -0.223 4.136 4.340 0.031 0.000 0.202 60 Q C 2.914 178.903 176.000 -0.018 0.000 0.970 60 Q CA 3.083 58.890 55.803 0.006 0.000 0.855 60 Q CB -0.090 28.652 28.738 0.006 0.000 0.911 60 Q HN -0.501 7.761 8.270 -0.014 0.000 0.438 61 V N -0.603 119.285 119.914 -0.045 0.000 2.667 61 V HA -0.292 3.810 4.120 -0.030 0.000 0.252 61 V C 1.421 177.475 176.094 -0.066 0.000 1.065 61 V CA 3.249 65.520 62.300 -0.049 0.000 1.083 61 V CB -0.653 31.136 31.823 -0.057 0.000 0.692 61 V HN -0.114 8.025 8.190 -0.055 0.018 0.468 62 c N 1.197 119.731 118.600 -0.110 0.000 2.492 62 c HA -0.198 4.309 4.570 -0.106 0.000 0.279 62 c C 1.796 175.820 174.090 -0.111 0.000 1.335 62 c CA 3.192 59.438 56.329 -0.139 0.000 1.734 62 c CB -1.575 40.753 42.510 -0.305 0.000 2.027 62 c HN -0.531 7.496 8.230 -0.126 0.127 0.496 63 M N 1.236 120.763 119.600 -0.121 0.000 2.080 63 M HA -0.473 3.727 4.480 -0.466 0.000 0.260 63 M C 1.926 178.238 176.300 0.021 0.000 1.068 63 M CA 4.667 59.875 55.300 -0.153 0.000 1.109 63 M CB -0.070 32.508 32.600 -0.036 0.000 1.342 63 M HN 0.126 8.369 8.290 -0.079 0.000 0.405 64 R N -3.034 117.478 120.500 0.020 0.000 2.293 64 R HA -0.327 4.049 4.340 0.059 0.000 0.219 64 R C 1.289 177.612 176.300 0.039 0.000 1.091 64 R CA 2.933 59.056 56.100 0.038 0.000 1.004 64 R CB -1.018 29.295 30.300 0.021 0.000 0.865 64 R HN -0.432 7.838 8.270 -0.000 0.000 0.469 65 M N -0.351 119.266 119.600 0.027 0.000 2.398 65 M HA -0.106 4.394 4.480 0.033 0.000 0.261 65 M C 0.774 177.119 176.300 0.075 0.000 1.125 65 M CA 2.608 57.929 55.300 0.035 0.000 1.183 65 M CB 0.959 33.565 32.600 0.010 0.000 1.322 65 M HN -0.347 7.733 8.290 0.004 0.212 0.467 66 L N -3.047 118.242 121.223 0.109 0.000 2.291 66 L HA -0.160 4.278 4.340 0.162 0.000 0.214 66 L C 0.948 177.965 176.870 0.245 0.000 1.120 66 L CA 1.056 56.023 54.840 0.211 0.000 0.799 66 L CB -0.049 42.226 42.059 0.360 0.000 0.925 66 L HN -0.421 7.846 8.230 0.062 0.000 0.446 67 K N -1.340 119.197 120.400 0.227 0.000 2.494 67 K HA -0.251 4.203 4.320 0.223 0.000 0.273 67 K C 1.569 178.237 176.600 0.113 0.000 0.970 67 K CA 0.780 57.178 56.287 0.186 0.000 0.963 67 K CB 0.766 33.353 32.500 0.145 0.000 0.913 67 K HN -0.247 7.982 8.250 0.187 0.133 0.502 68 L N 0.937 122.211 121.223 0.084 0.000 2.395 68 L HA -0.162 4.213 4.340 0.058 0.000 0.218 68 L C 0.974 177.872 176.870 0.047 0.000 1.130 68 L CA 2.339 57.212 54.840 0.056 0.000 0.826 68 L CB 0.005 42.087 42.059 0.038 0.000 0.941 68 L HN 0.515 8.794 8.230 0.082 0.000 0.451 69 D N -3.512 116.918 120.400 0.050 0.000 2.197 69 D HA -0.105 4.554 4.640 0.032 0.000 0.212 69 D C 0.936 177.259 176.300 0.039 0.000 0.963 69 D CA 1.909 55.933 54.000 0.039 0.000 0.864 69 D CB 0.494 41.317 40.800 0.038 0.000 1.009 69 D HN -0.139 8.221 8.370 0.061 0.046 0.479 70 T N -2.827 111.755 114.554 0.047 0.000 13.132 70 T HA -0.475 4.167 4.350 0.044 -0.266 0.419 70 T C 0.377 175.095 174.700 0.030 0.000 1.442 70 T CA 2.850 64.974 62.100 0.040 0.000 2.366 70 T CB -1.216 67.673 68.868 0.035 0.000 2.813 70 T HN 0.274 8.549 8.240 0.058 0.000 0.650 71 R N -2.273 118.242 120.500 0.025 0.000 4.102 71 R HA 0.078 4.431 4.340 0.021 0.000 0.031 71 R C -0.930 175.380 176.300 0.017 0.000 0.815 71 R CA 0.481 56.593 56.100 0.020 0.000 2.664 71 R CB 1.535 31.845 30.300 0.017 0.000 1.047 71 R HN 0.190 8.423 8.270 0.026 0.053 0.497 72 I N 0.500 121.079 120.570 0.015 0.000 3.762 72 I HA 0.205 4.382 4.170 0.013 0.000 0.333 72 I C -1.408 174.717 176.117 0.014 0.000 1.566 72 I CA -0.994 60.314 61.300 0.013 0.000 1.129 72 I CB -0.789 37.218 38.000 0.011 0.000 1.218 72 I HN -0.289 7.931 8.210 0.016 0.000 0.456 73 K N 1.166 121.576 120.400 0.017 0.000 5.934 73 K HA -0.375 3.957 4.320 0.020 0.000 0.500 73 K C -1.748 174.861 176.600 0.015 0.000 1.231 73 K CA 1.034 57.331 56.287 0.017 0.000 1.388 73 K CB -1.251 31.258 32.500 0.015 0.000 1.841 73 K HN -0.380 7.810 8.250 0.019 0.072 0.357 74 T N 1.190 115.754 114.554 0.017 0.000 2.833 74 T HA 0.142 4.500 4.350 0.013 0.000 0.297 74 T C -0.299 174.410 174.700 0.016 0.000 1.015 74 T CA -0.667 61.441 62.100 0.014 0.000 0.963 74 T CB 0.801 69.677 68.868 0.013 0.000 0.955 74 T HN 0.083 8.335 8.240 0.019 0.000 0.449 75 R N 5.330 125.838 120.500 0.014 0.000 3.983 75 R HA -0.356 3.991 4.340 0.013 0.000 0.410 75 R C -1.385 174.925 176.300 0.017 0.000 0.241 75 R CA 1.358 57.467 56.100 0.014 0.000 1.310 75 R CB -0.006 30.303 30.300 0.015 0.000 1.082 75 R HN 0.492 8.770 8.270 0.012 0.000 0.524 76 K N -1.383 119.028 120.400 0.018 0.000 2.826 76 K HA 0.078 4.412 4.320 0.023 0.000 0.195 76 K C -1.120 175.494 176.600 0.025 0.000 1.516 76 K CA 0.386 56.685 56.287 0.021 0.000 1.213 76 K CB 1.691 34.201 32.500 0.017 0.000 1.762 76 K HN 0.199 8.459 8.250 0.017 0.000 0.583 77 N N 0.000 118.713 118.700 0.022 0.000 0.000 77 N HA 0.000 4.757 4.740 0.028 0.000 0.000 77 N CA 0.000 53.065 53.050 0.025 0.000 0.000 77 N CB 0.000 38.503 38.487 0.027 0.000 0.000 77 N HN 0.000 8.391 8.380 0.019 0.000 0.000