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 2pph_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSDVRIKFEH NGERRIIAFS RPVKYEDVEH KVTTVFGQPL DLHYMNNELS DATA SEQUENCE ILLKNQDDLD KAIDILDRSS SMKSLRILLL SQDRNLEHHH HHH 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 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 1 Q C 0.000 176.015 176.000 0.025 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 S N 0.180 115.898 115.700 0.029 0.000 2.386 2 S HA 0.175 4.671 4.470 0.043 0.000 0.152 2 S C -2.314 172.316 174.600 0.049 0.000 1.511 2 S CA 0.049 58.273 58.200 0.040 0.000 1.246 2 S CB 0.326 63.548 63.200 0.036 0.000 1.338 2 S HN -0.426 7.899 8.310 0.026 0.000 0.409 3 D N -0.183 120.250 120.400 0.055 0.000 2.668 3 D HA 0.056 4.846 4.640 0.073 -0.106 0.234 3 D C -1.472 174.864 176.300 0.059 0.000 1.349 3 D CA -0.100 53.934 54.000 0.056 0.000 0.889 3 D CB -0.133 40.687 40.800 0.032 0.000 1.520 3 D HN -0.307 8.095 8.370 0.052 0.000 0.521 4 V N 1.325 121.296 119.914 0.096 0.000 2.530 4 V HA -0.022 4.140 4.120 0.069 0.000 0.282 4 V C -1.013 175.126 176.094 0.076 0.000 1.048 4 V CA 0.110 62.468 62.300 0.096 0.000 0.997 4 V CB 1.091 32.998 31.823 0.140 0.000 0.987 4 V HN 0.490 8.659 8.190 0.131 0.100 0.477 5 R N 7.768 128.292 120.500 0.041 0.000 2.198 5 R HA 0.226 4.676 4.340 -0.009 -0.115 0.339 5 R C -1.309 174.987 176.300 -0.007 0.000 1.020 5 R CA -0.325 55.779 56.100 0.006 0.000 0.864 5 R CB 0.584 30.882 30.300 -0.004 0.000 1.105 5 R HN 0.545 8.839 8.270 0.040 0.000 0.463 6 I N 6.709 127.262 120.570 -0.029 0.000 2.404 6 I HA 0.215 4.304 4.170 -0.135 0.000 0.293 6 I C -1.939 174.043 176.117 -0.225 0.000 0.992 6 I CA -1.010 60.205 61.300 -0.141 0.000 1.149 6 I CB 2.138 40.055 38.000 -0.139 0.000 1.315 6 I HN 0.818 9.014 8.210 -0.024 0.000 0.446 7 K N 5.828 126.055 120.400 -0.289 0.000 2.281 7 K HA 0.565 5.013 4.320 -0.072 -0.170 0.272 7 K C -1.072 175.357 176.600 -0.284 0.000 1.048 7 K CA -0.842 55.333 56.287 -0.186 0.000 0.898 7 K CB 1.324 33.764 32.500 -0.101 0.000 1.128 7 K HN -0.169 7.909 8.250 -0.287 0.000 0.460 8 F N 4.282 124.260 119.950 0.045 0.000 2.422 8 F HA 0.364 4.938 4.527 0.078 0.000 0.333 8 F C -0.864 174.994 175.800 0.096 0.000 1.095 8 F CA -1.158 56.890 58.000 0.081 0.000 1.038 8 F CB 3.036 42.098 39.000 0.104 0.000 1.156 8 F HN 0.321 8.745 8.300 0.207 0.000 0.483 9 E N 1.935 122.311 120.200 0.294 0.000 2.246 9 E HA 0.630 5.334 4.350 0.211 -0.227 0.266 9 E C -2.342 174.409 176.600 0.252 0.000 0.880 9 E CA -1.434 55.093 56.400 0.213 0.000 0.762 9 E CB 3.439 33.207 29.700 0.112 0.000 1.180 9 E HN 0.408 8.955 8.360 0.312 0.000 0.416 10 H N 6.653 125.769 119.070 0.077 0.000 2.924 10 H HA 0.395 4.903 4.556 -0.081 0.000 0.333 10 H C -0.423 174.881 175.328 -0.041 0.000 0.979 10 H CA -0.746 55.277 56.048 -0.041 0.000 1.326 10 H CB 3.138 32.808 29.762 -0.153 0.000 1.600 10 H HN 0.666 8.983 8.280 0.246 0.110 0.520 11 N N 7.133 125.726 118.700 -0.178 0.000 2.725 11 N HA -0.278 4.365 4.740 -0.161 0.000 0.249 11 N C -0.153 175.316 175.510 -0.069 0.000 1.103 11 N CA 0.937 53.879 53.050 -0.181 0.000 0.707 11 N CB -0.374 37.941 38.487 -0.286 0.000 1.043 11 N HN 0.980 9.283 8.380 -0.129 0.000 0.553 12 G N -5.419 103.371 108.800 -0.017 0.000 2.225 12 G HA2 -0.496 3.469 3.960 0.009 0.000 0.254 12 G HA3 -0.496 3.458 3.960 -0.009 0.000 0.254 12 G C -0.964 173.953 174.900 0.028 0.000 0.988 12 G CA -0.115 44.986 45.100 0.003 0.000 0.625 12 G HN 0.260 8.530 8.290 -0.003 0.019 0.527 13 E N 2.609 122.837 120.200 0.047 0.000 2.152 13 E HA 0.043 4.426 4.350 0.055 0.000 0.285 13 E C -1.022 175.648 176.600 0.116 0.000 1.043 13 E CA -0.876 55.569 56.400 0.076 0.000 0.839 13 E CB 0.794 30.548 29.700 0.089 0.000 1.069 13 E HN -0.359 7.822 8.360 0.034 0.199 0.399 14 R N 5.788 126.343 120.500 0.092 0.000 2.540 14 R HA 0.837 5.465 4.340 0.136 -0.206 0.287 14 R C 0.239 176.602 176.300 0.105 0.000 0.980 14 R CA -0.761 55.400 56.100 0.102 0.000 0.966 14 R CB 1.753 32.091 30.300 0.062 0.000 1.106 14 R HN 0.349 8.660 8.270 0.067 0.000 0.480 15 R N 0.689 121.269 120.500 0.132 0.000 2.651 15 R HA 0.344 4.727 4.340 0.073 0.000 0.278 15 R C -2.097 174.270 176.300 0.111 0.000 1.010 15 R CA -0.922 55.245 56.100 0.112 0.000 0.896 15 R CB 4.354 34.727 30.300 0.121 0.000 1.211 15 R HN 0.693 9.061 8.270 0.162 0.000 0.456 16 I N 2.622 123.225 120.570 0.056 0.000 2.312 16 I HA 0.292 4.482 4.170 0.034 0.000 0.290 16 I C -0.395 175.724 176.117 0.004 0.000 1.008 16 I CA -0.333 60.984 61.300 0.028 0.000 1.226 16 I CB 0.528 38.529 38.000 0.001 0.000 1.371 16 I HN 0.281 8.514 8.210 0.037 0.000 0.468 17 I N 7.761 128.333 120.570 0.004 0.000 2.545 17 I HA 0.311 4.393 4.170 -0.147 0.000 0.292 17 I C -1.763 174.221 176.117 -0.222 0.000 1.040 17 I CA -1.059 60.167 61.300 -0.124 0.000 1.068 17 I CB 4.148 42.072 38.000 -0.127 0.000 1.251 17 I HN 0.468 8.702 8.210 0.039 0.000 0.424 18 A N 5.079 127.725 122.820 -0.289 0.000 2.324 18 A HA 0.823 5.296 4.320 -0.122 -0.226 0.330 18 A C -1.077 176.309 177.584 -0.331 0.000 1.165 18 A CA -1.406 50.505 52.037 -0.211 0.000 0.813 18 A CB 2.235 21.178 19.000 -0.094 0.000 1.197 18 A HN 0.281 8.266 8.150 -0.275 0.000 0.484 19 F N 2.170 122.149 119.950 0.048 0.000 2.499 19 F HA 0.202 4.749 4.527 0.034 0.000 0.333 19 F C -0.917 174.901 175.800 0.028 0.000 1.138 19 F CA -1.637 56.389 58.000 0.042 0.000 0.945 19 F CB 3.707 42.743 39.000 0.060 0.000 1.181 19 F HN 0.706 8.962 8.300 0.107 0.108 0.435 20 S N 3.143 118.983 115.700 0.234 0.000 2.510 20 S HA -0.017 4.589 4.470 0.103 -0.073 0.279 20 S C -0.015 174.646 174.600 0.102 0.000 1.284 20 S CA -0.482 57.795 58.200 0.127 0.000 1.059 20 S CB 0.635 63.889 63.200 0.089 0.000 0.901 20 S HN 0.419 8.888 8.310 0.264 0.000 0.491 21 R N 5.002 125.547 120.500 0.075 0.000 2.679 21 R HA 0.071 4.542 4.340 0.046 -0.104 0.268 21 R C -1.483 174.834 176.300 0.029 0.000 1.044 21 R CA -1.212 54.917 56.100 0.047 0.000 1.105 21 R CB -0.654 29.670 30.300 0.039 0.000 0.989 21 R HN 0.197 8.387 8.270 0.072 0.123 0.447 22 P HA 0.076 4.504 4.420 0.012 0.000 0.281 22 P C -1.770 175.524 177.300 -0.010 0.000 1.252 22 P CA -0.516 62.586 63.100 0.005 0.000 0.778 22 P CB 1.352 33.049 31.700 -0.005 0.000 0.895 23 V N 3.472 123.379 119.914 -0.011 0.000 2.415 23 V HA -0.155 3.902 4.120 -0.105 0.000 0.267 23 V C -1.110 174.930 176.094 -0.090 0.000 1.042 23 V CA 0.010 62.271 62.300 -0.066 0.000 1.000 23 V CB 0.322 32.132 31.823 -0.022 0.000 1.015 23 V HN 0.069 8.264 8.190 0.008 0.000 0.478 24 K N 7.835 128.148 120.400 -0.145 0.000 2.138 24 K HA 0.239 4.537 4.320 -0.038 0.000 0.263 24 K C -0.346 176.187 176.600 -0.110 0.000 0.965 24 K CA -1.199 55.032 56.287 -0.094 0.000 0.868 24 K CB 2.120 34.564 32.500 -0.094 0.000 1.083 24 K HN 0.204 8.334 8.250 -0.199 0.000 0.443 25 Y N 6.126 126.354 120.300 -0.120 0.000 2.207 25 Y HA -0.505 3.996 4.550 -0.082 0.000 0.287 25 Y C 1.669 177.520 175.900 -0.082 0.000 1.156 25 Y CA 4.518 62.569 58.100 -0.081 0.000 1.182 25 Y CB 0.044 38.485 38.460 -0.032 0.000 0.979 25 Y HN 0.767 9.127 8.280 0.133 0.000 0.521 26 E N -1.024 119.175 120.200 -0.001 0.000 2.051 26 E HA -0.424 3.927 4.350 0.002 0.000 0.192 26 E C 2.116 178.513 176.600 -0.338 0.000 0.991 26 E CA 4.519 60.828 56.400 -0.153 0.000 0.799 26 E CB -0.842 28.727 29.700 -0.218 0.000 0.748 26 E HN 0.468 8.854 8.360 0.062 0.011 0.449 27 D N -2.402 117.815 120.400 -0.305 0.000 2.117 27 D HA -0.208 4.281 4.640 -0.251 0.000 0.198 27 D C 2.187 178.311 176.300 -0.293 0.000 0.982 27 D CA 3.538 57.369 54.000 -0.282 0.000 0.828 27 D CB -0.467 40.175 40.800 -0.264 0.000 0.967 27 D HN -0.162 8.057 8.370 -0.251 0.000 0.464 28 V N 0.034 119.663 119.914 -0.475 0.000 2.323 28 V HA -0.420 3.429 4.120 -0.451 0.000 0.244 28 V C 1.793 177.752 176.094 -0.225 0.000 1.041 28 V CA 4.485 66.513 62.300 -0.453 0.000 1.025 28 V CB -0.401 31.139 31.823 -0.471 0.000 0.656 28 V HN -0.187 7.720 8.190 -0.471 0.000 0.451 29 E N 0.435 120.422 120.200 -0.355 0.000 2.077 29 E HA -0.436 3.742 4.350 -0.287 0.000 0.193 29 E C 2.299 178.864 176.600 -0.058 0.000 0.989 29 E CA 3.606 59.829 56.400 -0.295 0.000 0.800 29 E CB 0.011 29.416 29.700 -0.492 0.000 0.746 29 E HN 0.606 8.553 8.360 -0.492 0.118 0.452 30 H N -1.266 117.707 119.070 -0.162 0.000 2.387 30 H HA -0.255 4.257 4.556 -0.074 0.000 0.299 30 H C 2.407 177.678 175.328 -0.096 0.000 1.099 30 H CA 3.344 59.335 56.048 -0.095 0.000 1.315 30 H CB -0.179 29.542 29.762 -0.068 0.000 1.380 30 H HN 0.097 8.360 8.280 0.152 0.108 0.513 31 K N 0.183 120.600 120.400 0.029 0.000 2.025 31 K HA -0.276 4.029 4.320 -0.027 0.000 0.207 31 K C 2.145 178.638 176.600 -0.179 0.000 1.049 31 K CA 3.231 59.496 56.287 -0.036 0.000 0.933 31 K CB -0.249 32.290 32.500 0.065 0.000 0.714 31 K HN -0.649 7.527 8.250 0.034 0.094 0.438 32 V N -0.657 119.122 119.914 -0.225 0.000 2.343 32 V HA -0.551 3.205 4.120 -0.606 0.000 0.247 32 V C 1.841 177.806 176.094 -0.215 0.000 1.051 32 V CA 4.386 66.475 62.300 -0.351 0.000 1.036 32 V CB -0.169 31.504 31.823 -0.251 0.000 0.654 32 V HN -0.181 7.911 8.190 -0.162 0.000 0.451 33 T N 1.672 116.163 114.554 -0.105 0.000 2.788 33 T HA -0.216 4.346 4.350 0.020 -0.200 0.268 33 T C 2.331 176.990 174.700 -0.067 0.000 1.044 33 T CA 4.264 66.333 62.100 -0.051 0.000 1.139 33 T CB -0.030 68.790 68.868 -0.080 0.000 0.867 33 T HN 0.355 8.531 8.240 -0.106 0.000 0.454 34 T N 2.797 117.287 114.554 -0.106 0.000 2.770 34 T HA -0.282 4.029 4.350 -0.066 0.000 0.263 34 T C 1.202 175.830 174.700 -0.119 0.000 1.039 34 T CA 3.906 65.951 62.100 -0.092 0.000 1.142 34 T CB -0.146 68.676 68.868 -0.076 0.000 0.868 34 T HN -0.435 7.737 8.240 -0.115 0.000 0.435 35 V N -0.565 119.209 119.914 -0.233 0.000 2.261 35 V HA -0.360 3.633 4.120 -0.211 0.000 0.246 35 V C 1.592 177.541 176.094 -0.241 0.000 1.047 35 V CA 2.947 65.050 62.300 -0.327 0.000 1.015 35 V CB -0.261 31.200 31.823 -0.603 0.000 0.642 35 V HN -0.108 7.922 8.190 -0.268 0.000 0.446 36 F N -1.819 118.086 119.950 -0.074 0.000 2.416 36 F HA -0.022 4.499 4.527 -0.009 0.000 0.296 36 F C 0.944 176.730 175.800 -0.024 0.000 1.099 36 F CA 0.301 58.275 58.000 -0.044 0.000 1.427 36 F CB 0.372 39.315 39.000 -0.095 0.000 1.079 36 F HN -0.150 7.922 8.300 -0.381 0.000 0.536 37 G N -2.065 106.802 108.800 0.112 0.000 2.147 37 G HA2 -0.401 3.606 3.960 0.020 0.000 0.244 37 G HA3 -0.401 3.595 3.960 0.060 0.000 0.244 37 G C -1.176 173.761 174.900 0.062 0.000 1.005 37 G CA 0.192 45.328 45.100 0.060 0.000 0.713 37 G HN -0.134 8.005 8.290 0.052 0.182 0.515 38 Q N -2.265 117.585 119.800 0.083 0.000 2.435 38 Q HA 0.273 4.633 4.340 0.035 0.000 0.282 38 Q C -2.599 173.431 176.000 0.050 0.000 1.020 38 Q CA -3.492 52.345 55.803 0.056 0.000 0.820 38 Q CB 2.876 31.648 28.738 0.056 0.000 1.436 38 Q HN -0.709 7.602 8.270 0.121 0.031 0.395 39 P HA -0.018 4.420 4.420 0.029 0.000 0.256 39 P C -1.794 175.533 177.300 0.046 0.000 1.688 39 P CA -0.178 62.944 63.100 0.036 0.000 1.162 39 P CB -0.931 30.789 31.700 0.034 0.000 1.870 40 L N 4.564 125.817 121.223 0.050 0.000 2.375 40 L HA 0.166 4.657 4.340 0.012 -0.143 0.271 40 L C 0.388 177.306 176.870 0.081 0.000 1.107 40 L CA -0.025 54.835 54.840 0.033 0.000 0.806 40 L CB 1.176 43.227 42.059 -0.013 0.000 1.146 40 L HN -0.422 7.844 8.230 0.061 0.000 0.447 41 D N 1.859 122.311 120.400 0.087 0.000 2.177 41 D HA 0.198 4.966 4.640 0.215 0.000 0.247 41 D C -0.993 175.442 176.300 0.225 0.000 1.063 41 D CA -0.446 53.661 54.000 0.179 0.000 0.867 41 D CB 2.727 43.647 40.800 0.200 0.000 1.168 41 D HN 0.305 8.699 8.370 0.039 0.000 0.445 42 L N 2.024 123.447 121.223 0.334 0.000 2.275 42 L HA 0.335 5.016 4.340 0.304 -0.158 0.288 42 L C -1.015 176.140 176.870 0.474 0.000 1.046 42 L CA -0.924 54.137 54.840 0.368 0.000 0.805 42 L CB 0.947 43.237 42.059 0.385 0.000 1.193 42 L HN 0.642 9.083 8.230 0.352 0.000 0.426 43 H N 2.666 121.835 119.070 0.165 0.000 2.587 43 H HA 0.398 5.153 4.556 0.152 -0.108 0.325 43 H C -1.095 174.317 175.328 0.141 0.000 1.012 43 H CA -1.732 54.399 56.048 0.139 0.000 1.213 43 H CB 2.496 32.309 29.762 0.086 0.000 1.431 43 H HN -0.027 8.468 8.280 0.358 0.000 0.492 44 Y N 7.200 127.565 120.300 0.108 0.000 2.477 44 Y HA 0.243 4.837 4.550 0.074 0.000 0.349 44 Y C -1.718 174.209 175.900 0.044 0.000 0.977 44 Y CA -0.660 57.480 58.100 0.066 0.000 1.214 44 Y CB 1.060 39.546 38.460 0.044 0.000 1.124 44 Y HN 0.940 9.389 8.280 0.281 0.000 0.521 45 M N 7.209 126.788 119.600 -0.035 0.000 2.088 45 M HA 0.253 4.769 4.480 0.061 0.000 0.346 45 M C -0.711 175.574 176.300 -0.025 0.000 1.111 45 M CA -0.351 54.951 55.300 0.004 0.000 1.017 45 M CB 0.851 33.450 32.600 -0.002 0.000 1.568 45 M HN 0.406 8.580 8.290 -0.192 0.000 0.445 46 N N 5.279 124.010 118.700 0.051 0.000 2.132 46 N HA -0.096 4.677 4.740 0.055 0.000 0.187 46 N C 0.035 175.555 175.510 0.017 0.000 1.038 46 N CA 2.220 55.302 53.050 0.053 0.000 0.846 46 N CB 1.240 39.776 38.487 0.082 0.000 1.012 46 N HN 0.288 8.713 8.380 0.075 0.000 0.429 47 N N -4.149 114.563 118.700 0.019 0.000 2.493 47 N HA 0.004 4.745 4.740 0.003 0.000 0.313 47 N C -0.228 175.290 175.510 0.014 0.000 0.648 47 N CA 0.808 53.864 53.050 0.011 0.000 0.686 47 N CB 0.444 38.938 38.487 0.010 0.000 2.364 47 N HN -0.134 8.263 8.380 0.028 0.000 1.326 48 E N -0.889 119.322 120.200 0.018 0.000 2.290 48 E HA 0.017 4.375 4.350 0.014 0.000 0.197 48 E C -0.766 175.846 176.600 0.020 0.000 0.948 48 E CA 0.398 56.808 56.400 0.017 0.000 0.895 48 E CB 1.005 30.714 29.700 0.014 0.000 0.865 48 E HN -0.060 8.313 8.360 0.021 0.000 0.486 49 L N 0.320 121.558 121.223 0.025 0.000 2.319 49 L HA 0.271 4.624 4.340 0.022 0.000 0.267 49 L C -1.731 175.161 176.870 0.036 0.000 1.011 49 L CA -0.687 54.169 54.840 0.026 0.000 0.818 49 L CB 2.789 44.862 42.059 0.023 0.000 1.316 49 L HN -0.690 7.557 8.230 0.028 0.000 0.432 50 S N 1.441 117.160 115.700 0.031 0.000 2.473 50 S HA 0.279 4.888 4.470 0.057 -0.105 0.307 50 S C -1.214 173.391 174.600 0.008 0.000 1.094 50 S CA -0.967 57.254 58.200 0.035 0.000 1.070 50 S CB 1.206 64.430 63.200 0.040 0.000 1.019 50 S HN 0.077 8.400 8.310 0.022 0.000 0.480 51 I N 6.471 127.059 120.570 0.030 0.000 2.404 51 I HA 0.254 4.402 4.170 -0.036 0.000 0.293 51 I C -1.751 174.327 176.117 -0.064 0.000 0.992 51 I CA -2.137 59.161 61.300 -0.002 0.000 1.149 51 I CB 2.145 40.170 38.000 0.043 0.000 1.315 51 I HN 0.988 9.138 8.210 0.086 0.112 0.446 52 L N 6.018 127.151 121.223 -0.150 0.000 2.307 52 L HA 0.275 4.410 4.340 -0.341 0.000 0.282 52 L C -0.826 176.004 176.870 -0.067 0.000 1.051 52 L CA -0.944 53.761 54.840 -0.225 0.000 0.804 52 L CB 1.842 43.728 42.059 -0.289 0.000 1.197 52 L HN 0.356 8.513 8.230 -0.122 0.000 0.431 53 L N 6.763 128.006 121.223 0.032 0.000 2.312 53 L HA 0.038 4.356 4.340 -0.037 0.000 0.287 53 L C -1.009 175.841 176.870 -0.033 0.000 1.091 53 L CA 0.486 55.351 54.840 0.041 0.000 0.846 53 L CB -0.776 41.434 42.059 0.253 0.000 1.219 53 L HN 0.467 8.750 8.230 0.089 0.000 0.439 54 K N 4.630 124.944 120.400 -0.143 0.000 2.329 54 K HA 0.139 4.416 4.320 -0.072 0.000 0.198 54 K C -0.286 176.134 176.600 -0.300 0.000 1.085 54 K CA -0.131 56.069 56.287 -0.146 0.000 0.961 54 K CB 1.714 34.164 32.500 -0.083 0.000 0.971 54 K HN 0.221 8.700 8.250 -0.146 -0.317 0.502 55 N N -1.670 116.808 118.700 -0.370 0.000 3.157 55 N HA 0.159 4.612 4.740 -0.478 0.000 0.291 55 N C -0.575 174.685 175.510 -0.415 0.000 1.515 55 N CA -1.678 51.137 53.050 -0.392 0.000 0.807 55 N CB 0.722 39.092 38.487 -0.195 0.000 1.672 55 N HN -0.766 7.667 8.380 -0.297 -0.232 0.592 56 Q N 0.152 119.793 119.800 -0.266 0.000 2.170 56 Q HA -0.380 3.881 4.340 -0.132 0.000 0.203 56 Q C 1.446 177.375 176.000 -0.118 0.000 0.976 56 Q CA 4.168 59.884 55.803 -0.146 0.000 0.858 56 Q CB 0.060 28.759 28.738 -0.065 0.000 0.907 56 Q HN 0.540 8.685 8.270 -0.209 0.000 0.433 57 D N -1.288 119.042 120.400 -0.117 0.000 2.133 57 D HA -0.365 4.230 4.640 -0.075 0.000 0.195 57 D C 2.415 178.652 176.300 -0.105 0.000 0.997 57 D CA 4.049 57.993 54.000 -0.093 0.000 0.840 57 D CB -0.790 39.961 40.800 -0.083 0.000 0.947 57 D HN 0.198 8.523 8.370 -0.126 -0.032 0.452 58 D N -0.726 119.596 120.400 -0.131 0.000 2.117 58 D HA -0.226 4.344 4.640 -0.117 0.000 0.198 58 D C 2.338 178.545 176.300 -0.155 0.000 0.982 58 D CA 3.316 57.237 54.000 -0.132 0.000 0.828 58 D CB 0.017 40.739 40.800 -0.129 0.000 0.967 58 D HN -0.511 7.988 8.370 -0.155 -0.222 0.464 59 L N -0.204 120.944 121.223 -0.124 0.000 2.056 59 L HA -0.302 3.942 4.340 -0.160 0.000 0.207 59 L C 1.433 178.234 176.870 -0.115 0.000 1.078 59 L CA 3.030 57.812 54.840 -0.096 0.000 0.749 59 L CB 0.150 42.236 42.059 0.046 0.000 0.901 59 L HN -0.772 7.307 8.230 -0.133 0.071 0.433 60 D N -0.586 119.761 120.400 -0.087 0.000 2.117 60 D HA -0.365 4.242 4.640 -0.055 0.000 0.197 60 D C 2.091 178.338 176.300 -0.088 0.000 0.987 60 D CA 4.262 58.219 54.000 -0.071 0.000 0.829 60 D CB 0.025 40.792 40.800 -0.056 0.000 0.961 60 D HN 0.549 8.757 8.370 -0.084 0.111 0.460 61 K N -0.691 119.645 120.400 -0.106 0.000 2.057 61 K HA -0.306 3.970 4.320 -0.074 0.000 0.207 61 K C 1.954 178.467 176.600 -0.146 0.000 1.049 61 K CA 3.144 59.369 56.287 -0.104 0.000 0.931 61 K CB 0.059 32.501 32.500 -0.097 0.000 0.714 61 K HN -0.409 7.775 8.250 -0.110 0.000 0.440 62 A N -0.901 121.760 122.820 -0.265 0.000 1.877 62 A HA -0.230 3.872 4.320 -0.363 0.000 0.216 62 A C 2.355 179.793 177.584 -0.244 0.000 1.186 62 A CA 3.024 54.787 52.037 -0.458 0.000 0.620 62 A CB -0.722 17.582 19.000 -1.160 0.000 0.822 62 A HN -0.421 7.566 8.150 -0.271 0.000 0.443 63 I N -1.766 118.706 120.570 -0.163 0.000 2.252 63 I HA -0.546 3.619 4.170 -0.008 0.000 0.245 63 I C 1.512 177.614 176.117 -0.025 0.000 1.102 63 I CA 4.591 65.862 61.300 -0.049 0.000 1.385 63 I CB -0.331 37.654 38.000 -0.025 0.000 1.064 63 I HN 0.183 8.283 8.210 -0.183 0.000 0.414 64 D N 0.656 121.032 120.400 -0.040 0.000 2.104 64 D HA -0.293 4.340 4.640 -0.013 0.000 0.194 64 D C 2.692 178.985 176.300 -0.011 0.000 0.994 64 D CA 3.877 57.863 54.000 -0.023 0.000 0.830 64 D CB 0.157 40.939 40.800 -0.030 0.000 0.959 64 D HN -0.314 8.019 8.370 -0.062 0.000 0.452 65 I N -0.778 119.782 120.570 -0.016 0.000 2.286 65 I HA -0.428 3.745 4.170 0.005 0.000 0.245 65 I C 2.012 178.146 176.117 0.028 0.000 1.104 65 I CA 3.278 64.581 61.300 0.006 0.000 1.397 65 I CB 0.092 38.097 38.000 0.008 0.000 1.072 65 I HN -0.460 7.727 8.210 -0.039 0.000 0.417 66 L N 0.219 121.468 121.223 0.043 0.000 2.017 66 L HA -0.339 4.048 4.340 0.079 0.000 0.208 66 L C 1.682 178.578 176.870 0.044 0.000 1.073 66 L CA 3.346 58.228 54.840 0.069 0.000 0.745 66 L CB -0.009 42.116 42.059 0.111 0.000 0.894 66 L HN -0.242 8.003 8.230 0.026 0.000 0.432 67 D N -2.574 117.845 120.400 0.032 0.000 2.144 67 D HA -0.278 4.378 4.640 0.028 0.000 0.199 67 D C 1.578 177.890 176.300 0.019 0.000 0.984 67 D CA 2.879 56.894 54.000 0.024 0.000 0.834 67 D CB 0.343 41.154 40.800 0.018 0.000 0.955 67 D HN -0.023 8.363 8.370 0.027 0.000 0.465 68 R N -2.897 117.613 120.500 0.016 0.000 2.120 68 R HA -0.156 4.191 4.340 0.010 0.000 0.234 68 R C 0.914 177.223 176.300 0.015 0.000 1.123 68 R CA 1.238 57.346 56.100 0.013 0.000 0.975 68 R CB 0.293 30.599 30.300 0.010 0.000 0.866 68 R HN -0.670 7.520 8.270 0.015 0.090 0.446 69 S N -1.925 113.787 115.700 0.021 0.000 2.411 69 S HA -0.000 4.480 4.470 0.017 0.000 0.304 69 S C 0.859 175.470 174.600 0.019 0.000 1.098 69 S CA -0.439 57.773 58.200 0.021 0.000 1.068 69 S CB 0.020 63.236 63.200 0.026 0.000 1.032 69 S HN -0.590 7.615 8.310 0.025 0.120 0.511 70 S N 9.527 125.236 115.700 0.015 0.000 2.399 70 S HA -0.186 4.293 4.470 0.014 0.000 0.231 70 S C 0.785 175.392 174.600 0.012 0.000 1.022 70 S CA 2.802 61.010 58.200 0.013 0.000 0.983 70 S CB 0.028 63.234 63.200 0.010 0.000 0.803 70 S HN 0.326 8.644 8.310 0.013 0.000 0.480 71 S N 1.403 117.110 115.700 0.012 0.000 2.368 71 S HA -0.160 4.315 4.470 0.008 0.000 0.225 71 S C 0.254 174.861 174.600 0.010 0.000 1.030 71 S CA 1.775 59.981 58.200 0.010 0.000 0.999 71 S CB 0.143 63.349 63.200 0.009 0.000 0.844 71 S HN -0.189 8.107 8.310 0.012 0.022 0.459 72 M N 0.740 120.350 119.600 0.015 0.000 2.245 72 M HA -0.175 4.312 4.480 0.010 0.000 0.330 72 M C -1.201 175.108 176.300 0.016 0.000 1.098 72 M CA 1.106 56.417 55.300 0.017 0.000 1.172 72 M CB 0.979 33.597 32.600 0.030 0.000 1.467 72 M HN -0.735 7.566 8.290 0.018 0.000 0.454 73 K N -0.822 119.584 120.400 0.012 0.000 2.763 73 K HA 0.084 4.413 4.320 0.016 0.000 0.207 73 K C 0.284 176.890 176.600 0.010 0.000 1.532 73 K CA 0.100 56.393 56.287 0.011 0.000 1.059 73 K CB 1.452 33.954 32.500 0.004 0.000 1.854 73 K HN 0.053 8.306 8.250 0.006 0.000 0.497 74 S N -0.966 114.730 115.700 -0.006 0.000 2.681 74 S HA 0.436 5.088 4.470 -0.012 -0.189 0.270 74 S C -0.339 174.242 174.600 -0.031 0.000 1.209 74 S CA -0.831 57.356 58.200 -0.022 0.000 0.988 74 S CB 1.298 64.473 63.200 -0.042 0.000 1.006 74 S HN -0.314 7.989 8.310 -0.011 0.000 0.558 75 L N 0.575 121.758 121.223 -0.066 0.000 2.313 75 L HA 0.220 4.523 4.340 -0.063 0.000 0.283 75 L C -1.009 175.722 176.870 -0.233 0.000 1.013 75 L CA -0.532 54.251 54.840 -0.096 0.000 0.816 75 L CB 1.652 43.712 42.059 0.002 0.000 1.236 75 L HN -0.083 8.097 8.230 -0.083 0.000 0.419 76 R N 4.308 124.612 120.500 -0.326 0.000 2.205 76 R HA 0.163 4.362 4.340 -0.235 0.000 0.342 76 R C -1.138 174.925 176.300 -0.395 0.000 1.058 76 R CA 0.002 55.913 56.100 -0.314 0.000 0.904 76 R CB -0.193 29.955 30.300 -0.252 0.000 1.089 76 R HN 0.562 8.609 8.270 -0.371 0.000 0.471 77 I N 3.888 124.304 120.570 -0.256 0.000 2.498 77 I HA 0.351 4.615 4.170 -0.104 -0.156 0.290 77 I C -2.183 173.952 176.117 0.030 0.000 1.032 77 I CA -1.183 60.055 61.300 -0.104 0.000 1.073 77 I CB 3.439 41.412 38.000 -0.044 0.000 1.251 77 I HN -0.473 7.584 8.210 -0.255 0.000 0.426 78 L N 5.501 126.776 121.223 0.086 0.000 2.282 78 L HA 0.348 4.741 4.340 0.088 0.000 0.288 78 L C -1.609 175.318 176.870 0.094 0.000 1.033 78 L CA -1.139 53.751 54.840 0.083 0.000 0.807 78 L CB 2.579 44.661 42.059 0.037 0.000 1.209 78 L HN -0.227 8.067 8.230 0.106 0.000 0.423 79 L N 5.464 126.744 121.223 0.096 0.000 2.276 79 L HA 0.316 4.834 4.340 0.052 -0.147 0.286 79 L C -0.850 175.990 176.870 -0.050 0.000 1.061 79 L CA -0.295 54.551 54.840 0.010 0.000 0.807 79 L CB 0.339 42.325 42.059 -0.122 0.000 1.177 79 L HN -0.401 7.904 8.230 0.124 0.000 0.429 80 L N 1.685 122.855 121.223 -0.087 0.000 2.401 80 L HA 0.493 4.814 4.340 -0.031 0.000 0.266 80 L C -0.567 176.272 176.870 -0.052 0.000 0.991 80 L CA -1.085 53.706 54.840 -0.082 0.000 0.818 80 L CB 4.050 45.999 42.059 -0.184 0.000 1.321 80 L HN -0.113 8.077 8.230 -0.065 0.000 0.413 81 S N 1.704 117.392 115.700 -0.020 0.000 3.036 81 S HA 0.046 4.508 4.470 -0.014 0.000 0.301 81 S C -0.145 174.453 174.600 -0.005 0.000 1.205 81 S CA -0.127 58.067 58.200 -0.009 0.000 0.999 81 S CB -0.528 62.673 63.200 0.002 0.000 1.337 81 S HN 0.438 8.743 8.310 -0.008 0.000 0.515 82 Q N 4.928 124.732 119.800 0.007 0.000 2.721 82 Q HA 0.180 4.526 4.340 0.010 0.000 0.257 82 Q C -1.316 174.702 176.000 0.029 0.000 1.070 82 Q CA -0.857 54.957 55.803 0.018 0.000 0.910 82 Q CB 0.651 29.408 28.738 0.032 0.000 1.163 82 Q HN -0.142 8.135 8.270 0.012 0.000 0.501 83 D N 1.070 121.484 120.400 0.023 0.000 2.441 83 D HA -0.054 4.606 4.640 0.034 0.000 0.221 83 D C -0.129 176.188 176.300 0.028 0.000 1.156 83 D CA -0.268 53.749 54.000 0.027 0.000 0.896 83 D CB -0.523 40.290 40.800 0.022 0.000 1.028 83 D HN -0.051 8.329 8.370 0.016 0.000 0.509 84 R N 2.098 122.620 120.500 0.035 0.000 1.654 84 R HA -0.362 4.007 4.340 0.048 0.000 0.396 84 R C -1.462 174.857 176.300 0.033 0.000 1.258 84 R CA 0.391 56.514 56.100 0.039 0.000 1.036 84 R CB 0.005 30.327 30.300 0.037 0.000 3.126 84 R HN 0.021 8.316 8.270 0.041 0.000 0.490 85 N N 4.092 122.811 118.700 0.032 0.000 2.918 85 N HA 0.054 4.801 4.740 0.011 0.000 0.247 85 N C -0.833 174.703 175.510 0.043 0.000 1.117 85 N CA 0.040 53.098 53.050 0.014 0.000 1.005 85 N CB -0.166 38.301 38.487 -0.033 0.000 1.297 85 N HN 0.250 8.653 8.380 0.039 0.000 0.513 86 L N -0.744 120.508 121.223 0.048 0.000 0.598 86 L HA -0.249 4.119 4.340 0.046 0.000 0.356 86 L C -0.784 176.145 176.870 0.099 0.000 1.008 86 L CA 0.803 55.682 54.840 0.066 0.000 1.223 86 L CB -0.197 41.909 42.059 0.078 0.000 0.045 86 L HN -0.328 7.923 8.230 0.035 0.000 0.093 87 E N 1.837 122.093 120.200 0.094 0.000 1.998 87 E HA 0.276 4.694 4.350 0.114 0.000 0.257 87 E C -1.186 175.544 176.600 0.215 0.000 1.038 87 E CA 0.045 56.514 56.400 0.115 0.000 0.869 87 E CB -0.065 29.675 29.700 0.066 0.000 1.135 87 E HN 0.103 8.501 8.360 0.063 0.000 0.430 88 H N 1.585 120.719 119.070 0.107 0.000 2.863 88 H HA 0.110 4.715 4.556 0.081 0.000 0.274 88 H C -1.588 173.867 175.328 0.212 0.000 1.457 88 H CA -0.786 55.338 56.048 0.126 0.000 1.151 88 H CB 2.239 32.076 29.762 0.126 0.000 1.844 88 H HN -0.107 8.328 8.280 0.258 0.000 0.562 89 H N 0.322 119.263 119.070 -0.215 0.000 2.589 89 H HA 0.386 4.927 4.556 -0.025 0.000 0.335 89 H C -1.164 174.056 175.328 -0.180 0.000 1.019 89 H CA -0.064 55.884 56.048 -0.166 0.000 1.213 89 H CB 0.911 30.515 29.762 -0.264 0.000 1.472 89 H HN 0.167 8.078 8.280 -0.616 0.000 0.508 90 H N 6.065 124.992 119.070 -0.238 0.000 2.673 90 H HA 0.286 4.784 4.556 -0.097 0.000 0.293 90 H C -0.780 174.493 175.328 -0.092 0.000 1.065 90 H CA -0.224 55.740 56.048 -0.140 0.000 1.236 90 H CB 0.008 29.729 29.762 -0.067 0.000 1.389 90 H HN 0.306 8.581 8.280 -0.009 0.000 0.481 91 H N 3.845 122.815 119.070 -0.166 0.000 2.589 91 H HA 0.212 4.721 4.556 -0.079 0.000 0.351 91 H C -0.722 174.729 175.328 0.206 0.000 1.074 91 H CA -0.500 55.504 56.048 -0.072 0.000 1.203 91 H CB 1.701 31.363 29.762 -0.167 0.000 1.558 91 H HN 0.317 8.605 8.280 0.012 0.000 0.522 92 H N 2.766 121.832 119.070 -0.007 0.000 3.013 92 H HA 0.384 4.957 4.556 0.028 0.000 0.326 92 H C -1.117 174.235 175.328 0.041 0.000 0.973 92 H CA 0.479 56.535 56.048 0.014 0.000 1.369 92 H CB 0.576 30.344 29.762 0.010 0.000 1.598 92 H HN 0.261 8.587 8.280 0.076 0.000 0.518 93 H N 0.000 119.039 119.070 -0.052 0.000 2.539 93 H HA 0.000 4.524 4.556 -0.054 0.000 0.296 93 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 93 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 93 H HN 0.000 8.296 8.280 0.026 0.000 0.496