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 2sdf_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 4.332 4.320 0.020 0.000 0.191 1 K C 0.000 176.617 176.600 0.029 0.000 0.988 1 K CA 0.000 56.301 56.287 0.024 0.000 0.838 1 K CB 0.000 32.515 32.500 0.026 0.000 1.064 2 P HA 0.284 4.725 4.420 0.034 0.000 0.293 2 P C -1.133 176.194 177.300 0.044 0.000 1.304 2 P CA -0.661 62.460 63.100 0.034 0.000 0.767 2 P CB 0.494 32.211 31.700 0.029 0.000 1.247 3 V N -2.855 117.090 119.914 0.052 0.000 2.837 3 V HA 0.285 4.449 4.120 0.074 0.000 0.310 3 V C 0.224 176.351 176.094 0.054 0.000 1.059 3 V CA -1.231 61.109 62.300 0.067 0.000 1.004 3 V CB 0.843 32.717 31.823 0.085 0.000 1.045 3 V HN -0.130 8.089 8.190 0.049 0.000 0.465 4 S N 2.480 118.211 115.700 0.052 0.000 2.641 4 S HA -0.107 4.376 4.470 0.022 0.000 0.251 4 S C 0.586 175.208 174.600 0.037 0.000 1.332 4 S CA -0.308 57.910 58.200 0.030 0.000 0.968 4 S CB 0.411 63.614 63.200 0.006 0.000 0.987 4 S HN -0.050 8.298 8.310 0.064 0.000 0.587 5 L N 0.405 121.641 121.223 0.022 0.000 2.332 5 L HA -0.108 4.247 4.340 0.024 0.000 0.219 5 L C 1.041 177.942 176.870 0.052 0.000 1.199 5 L CA 0.559 55.413 54.840 0.024 0.000 0.830 5 L CB 0.175 42.235 42.059 0.002 0.000 1.192 5 L HN 0.096 8.332 8.230 0.009 0.000 0.571 6 S N -1.428 114.291 115.700 0.032 0.000 2.695 6 S HA -0.204 4.360 4.470 0.156 0.000 0.250 6 S C -1.231 173.429 174.600 0.100 0.000 1.355 6 S CA 0.891 59.118 58.200 0.044 0.000 0.965 6 S CB 0.594 63.718 63.200 -0.126 0.000 0.987 6 S HN -0.226 8.085 8.310 0.002 0.000 0.576 7 Y N -4.581 115.718 120.300 -0.002 0.000 2.391 7 Y HA 0.467 5.001 4.550 -0.027 0.000 0.341 7 Y C -0.898 175.000 175.900 -0.003 0.000 0.965 7 Y CA -1.078 57.017 58.100 -0.009 0.000 1.067 7 Y CB 1.120 39.584 38.460 0.007 0.000 1.199 7 Y HN -0.118 7.787 8.280 -0.625 0.000 0.450 8 R N 1.455 121.980 120.500 0.042 0.000 3.353 8 R HA 0.052 4.383 4.340 -0.014 0.000 0.123 8 R C -0.436 175.888 176.300 0.039 0.000 0.773 8 R CA 0.501 56.599 56.100 -0.004 0.000 1.642 8 R CB 1.367 31.634 30.300 -0.055 0.000 1.666 8 R HN 0.369 8.688 8.270 0.083 0.000 0.485 9 c N 0.332 118.953 118.600 0.035 0.000 2.741 9 c HA 0.122 4.710 4.570 0.030 0.000 0.403 9 c C 0.388 174.508 174.090 0.050 0.000 1.282 9 c CA -1.040 55.311 56.329 0.037 0.000 2.053 9 c CB -1.349 41.181 42.510 0.033 0.000 2.731 9 c HN 0.057 8.302 8.230 0.026 0.000 0.680 10 P HA -0.116 4.331 4.420 0.045 0.000 0.215 10 P C -0.991 176.323 177.300 0.024 0.000 1.157 10 P CA 0.888 64.011 63.100 0.038 0.000 0.856 10 P CB 0.474 32.193 31.700 0.031 0.000 0.786 11 c N -0.435 118.183 118.600 0.030 0.000 2.401 11 c HA -0.014 4.509 4.570 -0.078 0.000 0.365 11 c C -0.019 174.096 174.090 0.040 0.000 1.250 11 c CA 0.413 56.742 56.329 -0.001 0.000 2.131 11 c CB -0.014 42.518 42.510 0.037 0.000 2.445 11 c HN 0.155 8.816 8.230 0.056 -0.398 0.550 12 R N 0.525 120.991 120.500 -0.058 0.000 3.062 12 R HA 0.236 4.475 4.340 -0.169 0.000 0.161 12 R C -0.584 175.471 176.300 -0.407 0.000 0.778 12 R CA 0.497 56.413 56.100 -0.307 0.000 1.168 12 R CB 2.348 32.271 30.300 -0.629 0.000 1.618 12 R HN 0.607 8.823 8.270 -0.090 0.000 0.566 13 F N -0.177 119.850 119.950 0.129 0.000 2.458 13 F HA 0.146 4.817 4.527 0.240 0.000 0.336 13 F C -1.405 174.445 175.800 0.084 0.000 1.114 13 F CA -1.173 56.920 58.000 0.155 0.000 0.987 13 F CB 1.194 40.233 39.000 0.064 0.000 1.130 13 F HN -0.230 8.064 8.300 -0.010 0.000 0.458 14 F N 1.759 121.805 119.950 0.161 0.000 2.458 14 F HA 0.338 5.067 4.527 0.074 -0.157 0.336 14 F C -0.249 175.593 175.800 0.071 0.000 1.114 14 F CA -1.775 56.275 58.000 0.083 0.000 0.987 14 F CB 2.665 41.684 39.000 0.031 0.000 1.130 14 F HN 0.354 9.010 8.300 0.593 0.000 0.458 15 E N 4.245 124.508 120.200 0.105 0.000 2.102 15 E HA 0.295 4.714 4.350 0.114 0.000 0.263 15 E C -0.627 175.889 176.600 -0.140 0.000 0.894 15 E CA -1.387 55.013 56.400 -0.001 0.000 0.746 15 E CB -0.489 29.182 29.700 -0.048 0.000 1.129 15 E HN -0.039 8.320 8.360 -0.003 0.000 0.416 16 S N 4.930 120.633 115.700 0.005 0.000 2.561 16 S HA -0.179 4.319 4.470 0.046 0.000 0.225 16 S C 0.549 175.171 174.600 0.036 0.000 0.977 16 S CA 0.913 59.134 58.200 0.034 0.000 0.926 16 S CB 0.031 63.279 63.200 0.079 0.000 0.769 16 S HN 0.563 8.923 8.310 0.083 0.000 0.533 17 H N -2.119 117.030 119.070 0.132 0.000 2.457 17 H HA -0.130 4.489 4.556 0.104 0.000 0.297 17 H C 0.089 175.495 175.328 0.131 0.000 1.092 17 H CA 0.530 56.644 56.048 0.111 0.000 1.309 17 H CB -0.662 29.145 29.762 0.075 0.000 1.382 17 H HN 0.001 8.203 8.280 -0.040 0.054 0.535 18 V N 1.235 121.058 119.914 -0.152 0.000 3.209 18 V HA -0.302 3.941 4.120 0.204 0.000 0.305 18 V C -0.927 175.317 176.094 0.250 0.000 1.127 18 V CA 1.318 63.676 62.300 0.097 0.000 1.235 18 V CB 0.412 32.270 31.823 0.058 0.000 0.987 18 V HN -0.710 7.053 8.190 -0.650 0.037 0.499 19 A N 3.119 125.950 122.820 0.018 0.000 2.547 19 A HA 0.307 4.409 4.320 -0.363 0.000 0.297 19 A C -0.686 176.288 177.584 -1.016 0.000 1.056 19 A CA -0.849 50.951 52.037 -0.394 0.000 0.688 19 A CB 2.872 21.756 19.000 -0.193 0.000 1.282 19 A HN 0.008 8.301 8.150 -0.034 -0.163 0.400 20 R N 1.888 121.070 120.500 -2.197 0.000 2.204 20 R HA -0.365 2.721 4.340 -2.089 0.000 0.253 20 R C 0.076 175.932 176.300 -0.741 0.000 1.172 20 R CA 2.847 57.917 56.100 -1.716 0.000 0.994 20 R CB -0.489 29.122 30.300 -1.149 0.000 0.874 20 R HN 0.638 6.973 8.270 -3.224 0.000 0.462 21 A N -3.623 118.884 122.820 -0.522 0.000 1.845 21 A HA -0.179 3.986 4.320 -0.257 0.000 0.215 21 A C 0.928 178.366 177.584 -0.242 0.000 1.195 21 A CA 2.255 54.116 52.037 -0.294 0.000 0.616 21 A CB -0.077 18.803 19.000 -0.199 0.000 0.832 21 A HN -0.231 7.540 8.150 -0.564 0.040 0.443 22 N N -3.502 115.066 118.700 -0.220 0.000 2.461 22 N HA -0.068 4.603 4.740 -0.115 0.000 0.188 22 N C -0.480 174.944 175.510 -0.144 0.000 1.134 22 N CA 0.308 53.276 53.050 -0.137 0.000 0.878 22 N CB 0.356 38.803 38.487 -0.066 0.000 0.972 22 N HN -0.382 7.852 8.380 -0.243 0.000 0.456 23 V N 1.444 121.210 119.914 -0.247 0.000 2.583 23 V HA -0.243 3.818 4.120 -0.098 0.000 0.287 23 V C -0.896 175.084 176.094 -0.190 0.000 1.051 23 V CA 1.366 63.546 62.300 -0.200 0.000 1.010 23 V CB 0.432 32.068 31.823 -0.311 0.000 0.988 23 V HN -0.563 7.213 8.190 -0.366 0.195 0.478 24 K N 6.607 126.939 120.400 -0.114 0.000 2.063 24 K HA -0.068 4.143 4.320 -0.182 0.000 0.204 24 K C 0.232 176.650 176.600 -0.304 0.000 1.039 24 K CA 1.102 57.308 56.287 -0.135 0.000 0.957 24 K CB 1.695 34.201 32.500 0.009 0.000 0.764 24 K HN 0.773 8.880 8.250 -0.053 0.111 0.447 25 H N -4.183 114.871 119.070 -0.025 0.000 3.046 25 H HA 0.195 4.729 4.556 -0.036 0.000 0.361 25 H C -2.164 173.162 175.328 -0.003 0.000 1.235 25 H CA -0.579 55.456 56.048 -0.021 0.000 1.146 25 H CB 4.205 33.958 29.762 -0.015 0.000 1.859 25 H HN -0.566 7.749 8.280 0.058 0.000 0.548 26 L N 0.883 122.181 121.223 0.125 0.000 2.334 26 L HA 0.192 4.585 4.340 0.088 0.000 0.275 26 L C -0.566 176.357 176.870 0.088 0.000 1.036 26 L CA -0.486 54.395 54.840 0.068 0.000 0.807 26 L CB 1.814 43.826 42.059 -0.078 0.000 1.231 26 L HN 0.369 8.689 8.230 0.151 0.000 0.438 27 K N 2.089 122.543 120.400 0.089 0.000 2.551 27 K HA 0.337 4.704 4.320 0.078 0.000 0.269 27 K C -2.284 174.369 176.600 0.090 0.000 0.949 27 K CA -0.956 55.378 56.287 0.079 0.000 0.849 27 K CB 4.608 37.140 32.500 0.054 0.000 1.411 27 K HN 0.231 8.538 8.250 0.096 0.000 0.432 28 I N -0.236 120.383 120.570 0.082 0.000 2.769 28 I HA 0.295 4.637 4.170 0.083 -0.122 0.298 28 I C -1.233 174.918 176.117 0.056 0.000 1.128 28 I CA -1.266 60.082 61.300 0.080 0.000 1.031 28 I CB 3.057 41.115 38.000 0.096 0.000 1.235 28 I HN 0.078 8.331 8.210 0.072 0.000 0.423 29 L N 4.878 126.132 121.223 0.051 0.000 2.305 29 L HA 0.264 4.624 4.340 0.034 0.000 0.284 29 L C -1.546 175.345 176.870 0.035 0.000 1.013 29 L CA -0.859 54.005 54.840 0.039 0.000 0.819 29 L CB 2.155 44.235 42.059 0.036 0.000 1.227 29 L HN -0.148 8.117 8.230 0.059 0.000 0.417 30 N N 4.493 123.209 118.700 0.028 0.000 3.052 30 N HA 0.022 4.775 4.740 0.022 0.000 0.302 30 N C -0.871 174.649 175.510 0.017 0.000 1.332 30 N CA -1.286 51.777 53.050 0.021 0.000 1.129 30 N CB -0.779 37.718 38.487 0.018 0.000 1.436 30 N HN 0.328 8.724 8.380 0.026 0.000 0.536 31 T N 3.122 117.688 114.554 0.019 0.000 2.940 31 T HA 0.020 4.378 4.350 0.014 0.000 0.309 31 T C -1.282 173.424 174.700 0.009 0.000 1.056 31 T CA -1.080 61.029 62.100 0.015 0.000 1.137 31 T CB 0.057 68.936 68.868 0.019 0.000 0.976 31 T HN -0.631 7.536 8.240 0.025 0.087 0.547 32 P HA 0.026 4.447 4.420 0.001 0.000 0.216 32 P C 0.154 177.453 177.300 -0.002 0.000 1.154 32 P CA 1.404 64.504 63.100 0.001 0.000 0.857 32 P CB 0.585 32.285 31.700 -0.000 0.000 0.787 33 N N -1.080 117.618 118.700 -0.003 0.000 2.364 33 N HA -0.122 4.613 4.740 -0.009 0.000 0.183 33 N C -0.192 175.315 175.510 -0.006 0.000 1.022 33 N CA 0.665 53.711 53.050 -0.007 0.000 0.883 33 N CB 0.454 38.934 38.487 -0.010 0.000 0.965 33 N HN 0.180 8.560 8.380 -0.001 0.000 0.438 34 c N -3.915 114.685 118.600 0.000 0.000 2.822 34 c HA 0.199 4.767 4.570 -0.004 0.000 0.341 34 c C -1.586 172.506 174.090 0.004 0.000 1.301 34 c CA -1.642 54.688 56.329 0.002 0.000 1.706 34 c CB 2.692 45.210 42.510 0.013 0.000 2.178 34 c HN -0.587 7.609 8.230 0.003 0.036 0.481 35 A N -0.277 122.544 122.820 0.002 0.000 2.336 35 A HA 0.044 4.362 4.320 -0.004 0.000 0.278 35 A C -0.172 177.420 177.584 0.014 0.000 1.371 35 A CA -0.420 51.617 52.037 -0.001 0.000 0.842 35 A CB 0.679 19.671 19.000 -0.014 0.000 1.363 35 A HN 0.125 8.276 8.150 0.000 0.000 0.517 36 L N 0.042 121.271 121.223 0.009 0.000 2.454 36 L HA 0.028 4.535 4.340 0.029 -0.149 0.284 36 L C -0.210 176.690 176.870 0.050 0.000 1.139 36 L CA 0.006 54.860 54.840 0.023 0.000 0.911 36 L CB -1.793 40.270 42.059 0.007 0.000 1.262 36 L HN 0.038 8.265 8.230 -0.004 0.000 0.453 37 Q N 4.099 123.948 119.800 0.083 0.000 2.360 37 Q HA 0.183 4.641 4.340 0.198 0.000 0.254 37 Q C -0.846 175.244 176.000 0.149 0.000 0.975 37 Q CA -1.424 54.476 55.803 0.162 0.000 0.912 37 Q CB 0.702 29.551 28.738 0.184 0.000 1.212 37 Q HN -0.168 8.143 8.270 0.068 0.000 0.452 38 I N 6.279 126.960 120.570 0.185 0.000 2.436 38 I HA -0.104 4.143 4.170 0.129 0.000 0.289 38 I C -0.438 175.739 176.117 0.100 0.000 1.083 38 I CA 0.606 61.998 61.300 0.153 0.000 1.372 38 I CB -0.549 37.557 38.000 0.176 0.000 1.408 38 I HN 0.495 8.839 8.210 0.223 0.000 0.516 39 V N 3.490 123.439 119.914 0.058 0.000 3.211 39 V HA 0.912 5.082 4.120 -0.081 -0.099 0.319 39 V C -1.436 174.681 176.094 0.039 0.000 1.096 39 V CA -3.357 58.941 62.300 -0.003 0.000 1.029 39 V CB 2.376 34.195 31.823 -0.008 0.000 1.137 39 V HN 0.585 8.729 8.190 0.078 0.093 0.453 40 A N -1.780 121.054 122.820 0.024 0.000 2.493 40 A HA 0.562 5.033 4.320 0.080 -0.102 0.300 40 A C -2.366 175.247 177.584 0.049 0.000 1.152 40 A CA -0.489 51.586 52.037 0.063 0.000 0.643 40 A CB 3.213 22.276 19.000 0.106 0.000 1.316 40 A HN 0.840 8.902 8.150 -0.012 0.080 0.469 41 R N -0.334 120.204 120.500 0.064 0.000 2.510 41 R HA 0.712 5.284 4.340 0.040 -0.208 0.294 41 R C -1.433 174.891 176.300 0.040 0.000 1.056 41 R CA -1.015 55.116 56.100 0.053 0.000 0.918 41 R CB 2.496 32.837 30.300 0.068 0.000 1.187 41 R HN -0.049 8.269 8.270 0.079 0.000 0.437 42 L N 5.892 127.137 121.223 0.035 0.000 2.466 42 L HA 0.298 4.737 4.340 0.008 -0.094 0.257 42 L C -0.326 176.550 176.870 0.010 0.000 1.189 42 L CA 0.673 55.528 54.840 0.025 0.000 0.813 42 L CB 0.631 42.724 42.059 0.057 0.000 1.118 42 L HN 1.054 9.308 8.230 0.039 0.000 0.471 43 K N 1.882 122.276 120.400 -0.010 0.000 2.230 43 K HA -0.057 4.258 4.320 -0.007 0.000 0.219 43 K C 1.680 178.274 176.600 -0.010 0.000 1.033 43 K CA 1.548 57.825 56.287 -0.016 0.000 0.937 43 K CB 0.028 32.503 32.500 -0.043 0.000 1.018 43 K HN 0.678 8.916 8.250 -0.019 0.000 0.463 44 N N -1.613 117.078 118.700 -0.015 0.000 2.247 44 N HA -0.267 4.463 4.740 -0.017 0.000 0.189 44 N C 1.086 176.593 175.510 -0.005 0.000 1.009 44 N CA 2.547 55.589 53.050 -0.013 0.000 0.872 44 N CB -0.533 37.943 38.487 -0.018 0.000 0.980 44 N HN 0.066 8.431 8.380 -0.025 0.000 0.436 45 N N -1.253 117.453 118.700 0.009 0.000 2.402 45 N HA -0.064 4.678 4.740 0.003 0.000 0.174 45 N C -1.095 174.423 175.510 0.013 0.000 1.027 45 N CA 0.040 53.100 53.050 0.015 0.000 0.891 45 N CB 0.962 39.478 38.487 0.048 0.000 1.016 45 N HN -0.148 8.202 8.380 0.015 0.039 0.439 46 N N -2.829 115.880 118.700 0.014 0.000 2.573 46 N HA -0.393 4.500 4.740 0.014 -0.145 0.275 46 N C -1.745 173.775 175.510 0.016 0.000 1.208 46 N CA 1.511 54.568 53.050 0.013 0.000 0.688 46 N CB -1.297 37.194 38.487 0.006 0.000 0.882 46 N HN 0.180 8.376 8.380 0.015 0.193 0.548 47 R N -2.915 117.599 120.500 0.023 0.000 3.033 47 R HA 0.076 4.426 4.340 0.017 0.000 0.284 47 R C -3.012 173.303 176.300 0.025 0.000 0.997 47 R CA -0.500 55.612 56.100 0.021 0.000 0.851 47 R CB 3.773 34.085 30.300 0.021 0.000 1.297 47 R HN -0.485 7.801 8.270 0.026 0.000 0.518 48 Q N 2.774 122.585 119.800 0.018 0.000 2.256 48 Q HA 0.569 5.106 4.340 0.020 -0.185 0.254 48 Q C -0.863 175.136 176.000 -0.003 0.000 0.916 48 Q CA -0.193 55.618 55.803 0.012 0.000 0.932 48 Q CB 1.076 29.819 28.738 0.009 0.000 1.207 48 Q HN 0.125 8.404 8.270 0.015 0.000 0.426 49 V N -0.040 119.862 119.914 -0.019 0.000 3.156 49 V HA 0.414 4.494 4.120 -0.066 0.000 0.310 49 V C -2.372 173.628 176.094 -0.157 0.000 1.234 49 V CA -2.755 59.504 62.300 -0.068 0.000 1.065 49 V CB 3.572 35.368 31.823 -0.045 0.000 1.088 49 V HN 0.748 8.799 8.190 -0.006 0.136 0.451 50 c N 0.341 118.738 118.600 -0.339 0.000 2.251 50 c HA 0.393 4.823 4.570 -0.437 -0.122 0.323 50 c C -0.033 173.763 174.090 -0.489 0.000 1.241 50 c CA -0.480 55.433 56.329 -0.693 0.000 1.601 50 c CB -1.333 40.170 42.510 -1.679 0.000 2.251 50 c HN 0.029 8.201 8.230 -0.306 -0.125 0.488 51 I N 4.176 124.688 120.570 -0.097 0.000 2.581 51 I HA -0.076 4.142 4.170 0.079 0.000 0.288 51 I C -0.782 175.547 176.117 0.353 0.000 1.047 51 I CA 0.196 61.561 61.300 0.108 0.000 1.374 51 I CB 1.256 39.314 38.000 0.097 0.000 1.423 51 I HN -0.493 7.679 8.210 -0.062 0.000 0.549 52 D N 4.164 124.714 120.400 0.250 0.000 2.350 52 D HA 0.167 4.951 4.640 0.241 0.000 0.249 52 D C 0.355 176.642 176.300 -0.022 0.000 1.119 52 D CA -1.764 52.332 54.000 0.160 0.000 0.886 52 D CB 1.751 42.594 40.800 0.073 0.000 1.195 52 D HN 0.096 8.555 8.370 0.148 0.000 0.437 53 P HA -0.021 4.319 4.420 -0.133 0.000 0.225 53 P C 0.018 177.235 177.300 -0.137 0.000 1.156 53 P CA 1.207 64.235 63.100 -0.121 0.000 0.787 53 P CB 0.525 32.151 31.700 -0.123 0.000 0.802 54 K N -3.496 116.836 120.400 -0.113 0.000 2.487 54 K HA -0.097 4.168 4.320 -0.091 0.000 0.192 54 K C 0.140 176.687 176.600 -0.088 0.000 1.027 54 K CA -0.398 55.835 56.287 -0.091 0.000 1.054 54 K CB -0.400 32.059 32.500 -0.068 0.000 0.824 54 K HN -0.653 7.647 8.250 -0.106 -0.113 0.510 55 L N -1.172 119.971 121.223 -0.133 0.000 2.483 55 L HA -0.269 4.041 4.340 -0.050 0.000 0.277 55 L C 1.430 178.223 176.870 -0.129 0.000 1.248 55 L CA 0.643 55.393 54.840 -0.149 0.000 0.825 55 L CB 0.689 42.535 42.059 -0.356 0.000 1.096 55 L HN -0.828 7.126 8.230 -0.155 0.183 0.512 56 K N 0.615 121.007 120.400 -0.013 0.000 2.116 56 K HA -0.263 4.069 4.320 0.021 0.000 0.203 56 K C 1.622 178.282 176.600 0.101 0.000 1.052 56 K CA 3.515 59.836 56.287 0.057 0.000 0.952 56 K CB 0.297 32.872 32.500 0.125 0.000 0.729 56 K HN 0.679 8.965 8.250 0.060 0.000 0.446 57 W N -4.571 116.759 121.300 0.050 0.000 2.576 57 W HA -0.032 4.659 4.660 0.052 0.000 0.275 57 W C 0.639 177.221 176.519 0.104 0.000 1.241 57 W CA 1.417 58.798 57.345 0.059 0.000 1.328 57 W CB -0.992 28.492 29.460 0.041 0.000 1.092 57 W HN -0.198 8.108 8.180 0.209 0.000 0.586 58 I N 0.783 120.865 120.570 -0.812 0.000 2.928 58 I HA -0.389 3.567 4.170 -0.357 0.000 0.266 58 I C 1.139 177.117 176.117 -0.232 0.000 1.234 58 I CA 2.198 63.122 61.300 -0.626 0.000 1.483 58 I CB -0.801 36.652 38.000 -0.910 0.000 1.097 58 I HN -0.370 7.145 8.210 -1.158 0.000 0.455 59 Q N 0.057 119.751 119.800 -0.177 0.000 2.224 59 Q HA -0.256 3.998 4.340 -0.142 0.000 0.203 59 Q C 1.895 177.860 176.000 -0.057 0.000 0.970 59 Q CA 2.889 58.626 55.803 -0.110 0.000 0.865 59 Q CB -0.733 27.962 28.738 -0.072 0.000 0.922 59 Q HN -0.255 7.868 8.270 -0.191 0.033 0.445 60 E N -0.308 119.898 120.200 0.011 0.000 2.122 60 E HA -0.214 4.151 4.350 0.025 0.000 0.190 60 E C 1.651 178.303 176.600 0.086 0.000 0.977 60 E CA 2.296 58.730 56.400 0.056 0.000 0.820 60 E CB 0.066 29.831 29.700 0.107 0.000 0.770 60 E HN -0.546 7.811 8.360 0.029 0.020 0.462 61 Y N 1.485 121.783 120.300 -0.004 0.000 2.133 61 Y HA -0.314 4.262 4.550 0.043 0.000 0.287 61 Y C 1.413 177.299 175.900 -0.024 0.000 1.134 61 Y CA 2.164 60.268 58.100 0.007 0.000 1.133 61 Y CB -0.161 38.303 38.460 0.008 0.000 0.987 61 Y HN -0.701 7.611 8.280 0.188 0.081 0.502 62 L N -2.106 118.780 121.223 -0.562 0.000 2.191 62 L HA -0.412 3.377 4.340 -0.919 0.000 0.212 62 L C 1.944 178.635 176.870 -0.298 0.000 1.103 62 L CA 3.133 57.614 54.840 -0.598 0.000 0.769 62 L CB -0.192 41.627 42.059 -0.400 0.000 0.908 62 L HN 0.742 8.657 8.230 -0.325 0.120 0.438 63 E N -1.654 118.444 120.200 -0.169 0.000 2.152 63 E HA -0.308 3.984 4.350 -0.097 0.000 0.192 63 E C 0.898 177.459 176.600 -0.064 0.000 0.983 63 E CA 2.379 58.724 56.400 -0.092 0.000 0.818 63 E CB 0.061 29.733 29.700 -0.047 0.000 0.758 63 E HN -0.609 7.534 8.360 -0.145 0.130 0.467 64 K N -2.627 117.747 120.400 -0.043 0.000 2.137 64 K HA -0.106 4.217 4.320 0.005 0.000 0.202 64 K C 1.978 178.571 176.600 -0.012 0.000 1.052 64 K CA 1.447 57.736 56.287 0.005 0.000 0.961 64 K CB 0.405 32.949 32.500 0.072 0.000 0.741 64 K HN -0.535 7.564 8.250 -0.047 0.123 0.452 65 A N -0.749 122.023 122.820 -0.079 0.000 1.898 65 A HA -0.159 4.171 4.320 0.016 0.000 0.216 65 A C -0.399 177.138 177.584 -0.079 0.000 1.181 65 A CA 2.123 54.111 52.037 -0.081 0.000 0.620 65 A CB 0.787 19.630 19.000 -0.261 0.000 0.819 65 A HN 0.163 8.109 8.150 -0.161 0.108 0.442 66 L N -7.929 113.227 121.223 -0.112 0.000 2.902 66 L HA 0.232 4.540 4.340 -0.053 0.000 0.261 66 L C -2.305 174.512 176.870 -0.087 0.000 0.928 66 L CA 0.571 55.363 54.840 -0.080 0.000 1.024 66 L CB 1.298 43.313 42.059 -0.074 0.000 1.629 66 L HN -0.588 7.549 8.230 -0.155 0.000 0.478 67 N N 0.000 118.664 118.700 -0.060 0.000 1.763 67 N HA 0.000 4.699 4.740 -0.069 0.000 0.220 67 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 67 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 67 N HN 0.000 8.352 8.380 -0.047 0.000 0.667