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 1pkt_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGR 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 4 E HA 0.000 4.329 4.350 -0.036 0.000 0.000 4 E C 0.000 176.466 176.600 -0.223 0.000 0.000 4 E CA 0.000 56.350 56.400 -0.083 0.000 0.000 4 E CB 0.000 29.670 29.700 -0.050 0.000 0.000 5 G N 1.032 109.721 108.800 -0.185 0.000 2.736 5 G HA2 0.515 4.280 3.960 -0.454 0.000 0.229 5 G HA3 0.515 4.399 3.960 -0.127 0.000 0.229 5 G C -1.964 172.779 174.900 -0.261 0.000 1.380 5 G CA -0.904 44.023 45.100 -0.288 0.000 1.040 5 G HN 0.007 8.251 8.290 -0.075 0.000 0.568 6 Y N -3.892 116.554 120.300 0.243 0.000 2.524 6 Y HA 0.129 5.087 4.550 0.680 0.000 0.347 6 Y C -1.852 174.243 175.900 0.325 0.000 1.005 6 Y CA -2.014 56.406 58.100 0.533 0.000 1.025 6 Y CB 3.702 42.562 38.460 0.665 0.000 1.275 6 Y HN -0.304 8.039 8.280 0.106 0.000 0.460 7 Q N 0.187 120.234 119.800 0.412 0.000 2.274 7 Q HA 0.691 5.138 4.340 -0.178 -0.214 0.268 7 Q C -1.600 174.426 176.000 0.043 0.000 1.015 7 Q CA -1.409 54.398 55.803 0.006 0.000 0.775 7 Q CB 4.633 33.345 28.738 -0.043 0.000 1.256 7 Q HN 0.141 8.647 8.270 0.394 0.000 0.442 8 Y N 1.489 121.794 120.300 0.008 0.000 2.650 8 Y HA 0.423 4.979 4.550 -0.136 -0.088 0.331 8 Y C -1.188 174.702 175.900 -0.016 0.000 1.082 8 Y CA -3.660 54.435 58.100 -0.008 0.000 1.171 8 Y CB 2.410 40.967 38.460 0.161 0.000 1.326 8 Y HN 0.177 8.106 8.280 -0.585 0.000 0.513 9 R N -1.314 119.289 120.500 0.173 0.000 2.562 9 R HA 0.464 4.948 4.340 0.020 -0.132 0.298 9 R C -1.003 175.361 176.300 0.107 0.000 0.961 9 R CA -1.879 54.263 56.100 0.071 0.000 0.881 9 R CB 4.064 34.381 30.300 0.028 0.000 1.159 9 R HN -0.264 8.073 8.270 0.207 0.057 0.450 10 A N 4.622 127.481 122.820 0.064 0.000 2.376 10 A HA 0.329 4.915 4.320 0.195 -0.149 0.298 10 A C -0.126 177.502 177.584 0.074 0.000 1.271 10 A CA -0.633 51.471 52.037 0.112 0.000 0.926 10 A CB 0.086 19.125 19.000 0.065 0.000 1.141 10 A HN 0.386 8.545 8.150 0.015 0.000 0.539 11 L N 4.055 125.322 121.223 0.073 0.000 2.109 11 L HA -0.134 4.107 4.340 -0.166 0.000 0.207 11 L C 0.224 176.864 176.870 -0.384 0.000 1.086 11 L CA 2.418 57.144 54.840 -0.190 0.000 0.760 11 L CB 0.171 42.044 42.059 -0.310 0.000 0.910 11 L HN -0.010 8.325 8.230 0.175 0.000 0.437 12 Y N -4.298 116.033 120.300 0.051 0.000 2.654 12 Y HA 0.057 4.634 4.550 0.046 0.000 0.328 12 Y C -1.435 174.575 175.900 0.184 0.000 1.174 12 Y CA -1.470 56.677 58.100 0.078 0.000 1.293 12 Y CB 2.348 40.786 38.460 -0.037 0.000 1.464 12 Y HN -0.763 7.763 8.280 0.411 0.000 0.559 13 D N -2.449 118.186 120.400 0.391 0.000 2.248 13 D HA -0.018 4.767 4.640 0.242 0.000 0.246 13 D C -2.347 174.177 176.300 0.374 0.000 1.027 13 D CA -0.989 53.192 54.000 0.302 0.000 0.853 13 D CB 1.963 42.898 40.800 0.224 0.000 1.243 13 D HN -0.129 8.490 8.370 0.415 0.000 0.462 14 Y N 0.797 121.139 120.300 0.069 0.000 2.576 14 Y HA 0.178 4.744 4.550 0.027 0.000 0.346 14 Y C -0.999 174.880 175.900 -0.035 0.000 1.018 14 Y CA -1.161 56.929 58.100 -0.017 0.000 1.050 14 Y CB 3.989 42.355 38.460 -0.155 0.000 1.280 14 Y HN -0.155 8.070 8.280 0.154 0.148 0.474 15 K N 1.453 121.413 120.400 -0.734 0.000 2.313 15 K HA 0.077 4.304 4.320 -0.156 0.000 0.215 15 K C -1.270 175.107 176.600 -0.372 0.000 1.109 15 K CA 0.767 56.819 56.287 -0.391 0.000 0.895 15 K CB 2.076 34.400 32.500 -0.292 0.000 1.234 15 K HN 0.317 7.644 8.250 -1.539 0.000 0.463 16 K N -4.432 115.603 120.400 -0.608 0.000 2.053 16 K HA -0.017 4.502 4.320 0.267 -0.039 0.419 16 K C -2.224 174.355 176.600 -0.035 0.000 1.776 16 K CA 0.478 56.713 56.287 -0.086 0.000 1.207 16 K CB -0.384 32.128 32.500 0.020 0.000 1.434 16 K HN -0.435 7.211 8.250 -1.008 0.000 0.451 17 E N 4.206 124.495 120.200 0.148 0.000 2.079 17 E HA -0.005 4.369 4.350 0.040 0.000 0.191 17 E C 0.308 176.983 176.600 0.125 0.000 0.961 17 E CA 0.860 57.343 56.400 0.138 0.000 0.823 17 E CB 1.106 30.952 29.700 0.244 0.000 0.789 17 E HN 0.093 8.690 8.360 0.467 0.043 0.459 18 R N -1.660 118.935 120.500 0.159 0.000 2.738 18 R HA -0.058 4.270 4.340 -0.021 0.000 0.268 18 R C 0.569 176.874 176.300 0.009 0.000 1.062 18 R CA 0.084 56.182 56.100 -0.004 0.000 1.158 18 R CB 0.962 31.128 30.300 -0.225 0.000 1.046 18 R HN -0.613 7.936 8.270 0.321 -0.086 0.493 19 E N 0.521 120.704 120.200 -0.028 0.000 2.357 19 E HA -0.136 4.220 4.350 0.011 0.000 0.194 19 E C -0.901 175.697 176.600 -0.003 0.000 1.177 19 E CA 1.391 57.786 56.400 -0.008 0.000 0.998 19 E CB -0.736 28.953 29.700 -0.018 0.000 1.106 19 E HN 0.601 8.928 8.360 -0.055 0.000 0.470 20 E N -2.253 117.949 120.200 0.003 0.000 2.794 20 E HA 0.243 4.617 4.350 0.040 0.000 0.203 20 E C -1.655 175.017 176.600 0.120 0.000 0.953 20 E CA -0.388 56.029 56.400 0.029 0.000 1.284 20 E CB 0.966 30.648 29.700 -0.029 0.000 1.077 20 E HN -0.683 7.548 8.360 -0.001 0.129 0.508 21 D N -0.882 119.632 120.400 0.190 0.000 2.340 21 D HA 0.512 5.617 4.640 0.451 -0.194 0.251 21 D C 0.169 176.617 176.300 0.247 0.000 1.080 21 D CA -0.782 53.439 54.000 0.368 0.000 0.971 21 D CB 1.486 42.654 40.800 0.614 0.000 1.137 21 D HN -0.634 7.825 8.370 0.148 0.000 0.475 22 I N -2.575 118.139 120.570 0.241 0.000 2.530 22 I HA 0.221 4.442 4.170 0.085 0.000 0.297 22 I C -0.980 175.171 176.117 0.056 0.000 1.011 22 I CA -1.904 59.457 61.300 0.102 0.000 1.107 22 I CB 1.900 39.917 38.000 0.028 0.000 1.285 22 I HN -0.284 8.118 8.210 0.321 0.000 0.436 23 D N 3.617 124.023 120.400 0.010 0.000 2.536 23 D HA -0.240 4.534 4.640 -0.043 -0.159 0.260 23 D C -0.691 175.344 176.300 -0.442 0.000 1.270 23 D CA 1.837 55.805 54.000 -0.052 0.000 0.934 23 D CB -0.174 40.723 40.800 0.161 0.000 1.129 23 D HN -0.005 8.383 8.370 0.030 0.000 0.533 24 L N 3.657 124.593 121.223 -0.479 0.000 2.344 24 L HA 0.268 4.214 4.340 -0.657 0.000 0.272 24 L C -0.857 175.473 176.870 -0.900 0.000 1.035 24 L CA -0.960 53.514 54.840 -0.611 0.000 0.807 24 L CB 3.730 45.729 42.059 -0.100 0.000 1.237 24 L HN -0.294 7.724 8.230 -0.184 0.102 0.442 25 H N -0.645 118.454 119.070 0.049 0.000 3.038 25 H HA 0.144 4.753 4.556 0.087 0.000 0.362 25 H C -1.770 173.583 175.328 0.040 0.000 1.167 25 H CA -1.808 54.271 56.048 0.052 0.000 1.197 25 H CB 2.724 32.495 29.762 0.015 0.000 1.840 25 H HN -0.067 8.038 8.280 -0.293 0.000 0.540 26 L N 3.264 124.575 121.223 0.145 0.000 2.593 26 L HA -0.385 4.335 4.340 0.049 -0.350 0.287 26 L C 1.656 178.552 176.870 0.044 0.000 1.243 26 L CA 1.608 56.485 54.840 0.061 0.000 0.890 26 L CB 0.324 42.392 42.059 0.015 0.000 1.134 26 L HN 0.330 8.660 8.230 0.167 0.000 0.502 27 G N 3.723 112.532 108.800 0.014 0.000 2.157 27 G HA2 -0.474 3.481 3.960 -0.009 0.000 0.248 27 G HA3 -0.474 3.489 3.960 0.005 0.000 0.248 27 G C -0.939 173.964 174.900 0.005 0.000 0.979 27 G CA -0.331 44.772 45.100 0.004 0.000 0.650 27 G HN 0.571 8.864 8.290 0.005 0.000 0.529 28 D N 0.930 121.334 120.400 0.007 0.000 2.210 28 D HA 0.374 5.006 4.640 -0.013 0.000 0.249 28 D C -0.194 176.058 176.300 -0.080 0.000 1.078 28 D CA 0.155 54.138 54.000 -0.027 0.000 0.875 28 D CB 1.293 42.067 40.800 -0.043 0.000 1.175 28 D HN -0.498 7.824 8.370 0.019 0.059 0.440 29 I N 1.668 122.181 120.570 -0.096 0.000 2.440 29 I HA 0.334 4.586 4.170 -0.101 -0.142 0.294 29 I C -1.021 174.971 176.117 -0.209 0.000 0.995 29 I CA -2.259 58.971 61.300 -0.117 0.000 1.306 29 I CB 0.357 38.315 38.000 -0.070 0.000 1.407 29 I HN -0.279 7.883 8.210 -0.080 0.000 0.501 30 L N 6.356 127.406 121.223 -0.289 0.000 2.372 30 L HA 0.414 4.636 4.340 -0.370 -0.104 0.273 30 L C -0.700 175.944 176.870 -0.377 0.000 0.989 30 L CA -0.910 53.670 54.840 -0.434 0.000 0.841 30 L CB 1.559 43.145 42.059 -0.788 0.000 1.225 30 L HN 0.203 8.283 8.230 -0.250 0.000 0.414 31 T N 6.752 121.210 114.554 -0.159 0.000 2.992 31 T HA 0.129 4.529 4.350 -0.107 -0.115 0.299 31 T C -0.509 174.166 174.700 -0.042 0.000 1.027 31 T CA -0.416 61.640 62.100 -0.074 0.000 1.001 31 T CB -0.624 68.266 68.868 0.036 0.000 1.005 31 T HN 0.311 8.435 8.240 -0.073 0.072 0.599 32 V N 8.116 127.978 119.914 -0.087 0.000 2.364 32 V HA 0.063 4.402 4.120 0.113 -0.151 0.272 32 V C -0.521 175.657 176.094 0.139 0.000 1.036 32 V CA -1.748 60.608 62.300 0.094 0.000 0.880 32 V CB 0.481 32.450 31.823 0.244 0.000 0.991 32 V HN 0.150 8.198 8.190 -0.236 0.000 0.460 33 N N 6.986 125.726 118.700 0.067 0.000 2.267 33 N HA -0.207 4.494 4.740 -0.064 0.000 0.226 33 N C 0.383 175.859 175.510 -0.057 0.000 1.314 33 N CA 1.064 54.102 53.050 -0.020 0.000 0.887 33 N CB 1.183 39.658 38.487 -0.020 0.000 1.120 33 N HN 0.382 8.803 8.380 0.069 0.000 0.440 34 K N -1.145 119.116 120.400 -0.232 0.000 2.404 34 K HA 0.213 4.740 4.320 -0.118 -0.277 0.194 34 K C 1.596 178.157 176.600 -0.066 0.000 1.023 34 K CA 0.943 57.068 56.287 -0.270 0.000 1.094 34 K CB -0.143 32.001 32.500 -0.594 0.000 0.841 34 K HN 0.380 8.482 8.250 -0.247 0.000 0.523 35 G N 0.682 109.455 108.800 -0.046 0.000 2.599 35 G HA2 -0.076 3.885 3.960 0.002 0.000 0.210 35 G HA3 -0.076 3.877 3.960 -0.011 0.000 0.210 35 G C 0.572 175.473 174.900 0.002 0.000 1.177 35 G CA 0.777 45.871 45.100 -0.011 0.000 0.835 35 G HN -0.063 8.122 8.290 -0.056 0.071 0.575 36 S N 1.550 117.254 115.700 0.007 0.000 2.413 36 S HA -0.300 4.183 4.470 0.022 0.000 0.237 36 S C 0.761 175.351 174.600 -0.016 0.000 1.044 36 S CA 2.976 61.186 58.200 0.017 0.000 1.024 36 S CB -0.606 62.620 63.200 0.042 0.000 0.829 36 S HN -0.002 8.312 8.310 0.006 0.000 0.475 37 L N -1.005 120.177 121.223 -0.069 0.000 2.253 37 L HA 0.019 4.188 4.340 -0.286 0.000 0.205 37 L C 0.887 177.564 176.870 -0.321 0.000 1.078 37 L CA 1.785 56.448 54.840 -0.295 0.000 0.805 37 L CB 0.576 42.414 42.059 -0.369 0.000 0.963 37 L HN -0.332 7.851 8.230 -0.029 0.029 0.459 38 V N -1.098 118.767 119.914 -0.082 0.000 3.510 38 V HA -0.274 4.021 4.120 0.292 0.000 0.270 38 V C 1.078 177.262 176.094 0.151 0.000 1.201 38 V CA 1.283 63.656 62.300 0.123 0.000 1.166 38 V CB -1.191 30.701 31.823 0.114 0.000 0.825 38 V HN -0.676 7.414 8.190 -0.049 0.071 0.484 39 A N 1.782 124.660 122.820 0.097 0.000 2.131 39 A HA -0.228 4.134 4.320 0.071 0.000 0.220 39 A C 0.562 178.222 177.584 0.128 0.000 1.158 39 A CA 2.895 54.986 52.037 0.091 0.000 0.665 39 A CB -0.651 18.387 19.000 0.064 0.000 0.795 39 A HN 0.072 8.155 8.150 0.044 0.093 0.460 40 L N -5.861 115.495 121.223 0.222 0.000 2.408 40 L HA 0.213 4.624 4.340 0.119 0.000 0.215 40 L C 0.937 177.892 176.870 0.142 0.000 1.081 40 L CA 0.192 55.145 54.840 0.190 0.000 0.840 40 L CB -0.090 42.124 42.059 0.258 0.000 1.002 40 L HN -0.498 7.856 8.230 0.311 0.062 0.468 41 G N -2.044 106.884 108.800 0.214 0.000 2.148 41 G HA2 -0.279 3.753 3.960 0.119 0.000 0.120 41 G HA3 -0.279 3.715 3.960 0.057 0.000 0.120 41 G C -0.778 174.202 174.900 0.133 0.000 1.034 41 G CA -0.618 44.556 45.100 0.124 0.000 0.710 41 G HN -0.591 7.775 8.290 0.336 0.125 0.495 42 F N -0.700 119.260 119.950 0.017 0.000 2.647 42 F HA -0.291 4.233 4.527 -0.006 0.000 0.363 42 F C -0.139 175.664 175.800 0.005 0.000 1.130 42 F CA 1.335 59.339 58.000 0.007 0.000 1.351 42 F CB 0.303 39.312 39.000 0.015 0.000 1.026 42 F HN -0.233 8.482 8.300 0.693 0.000 0.607 43 S N 1.072 116.831 115.700 0.098 0.000 2.624 43 S HA -0.073 4.428 4.470 0.052 0.000 0.263 43 S C -0.632 174.015 174.600 0.078 0.000 1.287 43 S CA -0.231 58.003 58.200 0.057 0.000 0.990 43 S CB 0.831 64.031 63.200 0.000 0.000 0.950 43 S HN -0.099 8.226 8.310 0.025 0.000 0.561 44 D N 0.763 121.195 120.400 0.054 0.000 2.382 44 D HA -0.196 4.498 4.640 0.091 0.000 0.259 44 D C 1.154 177.455 176.300 0.001 0.000 1.224 44 D CA 1.668 55.700 54.000 0.053 0.000 0.894 44 D CB 0.019 40.848 40.800 0.047 0.000 1.127 44 D HN 0.085 8.480 8.370 0.041 0.000 0.487 45 G N 5.854 114.622 108.800 -0.053 0.000 2.232 45 G HA2 -0.400 3.409 3.960 -0.252 0.000 0.226 45 G HA3 -0.400 3.500 3.960 -0.101 0.000 0.226 45 G C 1.115 175.895 174.900 -0.201 0.000 0.996 45 G CA 0.014 45.018 45.100 -0.159 0.000 0.626 45 G HN 0.308 8.581 8.290 -0.029 0.000 0.509 46 Q N 2.112 121.859 119.800 -0.089 0.000 2.170 46 Q HA -0.287 4.022 4.340 -0.051 0.000 0.203 46 Q C 1.787 177.727 176.000 -0.101 0.000 0.976 46 Q CA 2.790 58.580 55.803 -0.021 0.000 0.858 46 Q CB -0.011 28.812 28.738 0.141 0.000 0.907 46 Q HN -0.057 8.002 8.270 -0.026 0.196 0.433 47 E N -1.521 118.517 120.200 -0.271 0.000 2.268 47 E HA -0.228 3.917 4.350 -0.341 0.000 0.195 47 E C 0.427 176.519 176.600 -0.847 0.000 0.995 47 E CA 1.958 58.042 56.400 -0.527 0.000 0.836 47 E CB -0.092 29.209 29.700 -0.666 0.000 0.763 47 E HN 0.237 8.441 8.360 -0.231 0.018 0.491 48 A N -3.109 119.151 122.820 -0.933 0.000 2.209 48 A HA -0.044 3.246 4.320 -1.717 0.000 0.212 48 A C 0.197 177.576 177.584 -0.342 0.000 1.158 48 A CA 0.968 52.428 52.037 -0.961 0.000 0.742 48 A CB 0.192 18.772 19.000 -0.701 0.000 0.790 48 A HN -0.645 6.888 8.150 -0.749 0.168 0.472 49 R N -1.886 118.445 120.500 -0.282 0.000 2.664 49 R HA 0.483 4.758 4.340 -0.109 0.000 0.281 49 R C -1.439 174.771 176.300 -0.152 0.000 1.383 49 R CA -3.450 52.560 56.100 -0.150 0.000 1.563 49 R CB 0.679 30.921 30.300 -0.097 0.000 1.131 49 R HN -0.657 7.232 8.270 -0.318 0.189 0.599 50 P HA -0.259 4.008 4.420 -0.254 0.000 0.215 50 P C 0.781 178.010 177.300 -0.119 0.000 1.157 50 P CA 2.576 65.539 63.100 -0.228 0.000 0.868 50 P CB 0.319 31.839 31.700 -0.300 0.000 0.788 51 E N -3.302 116.849 120.200 -0.081 0.000 2.253 51 E HA -0.349 3.964 4.350 -0.061 0.000 0.202 51 E C 0.091 176.661 176.600 -0.049 0.000 1.014 51 E CA 2.118 58.483 56.400 -0.058 0.000 0.823 51 E CB -1.491 28.183 29.700 -0.043 0.000 0.736 51 E HN 0.472 8.787 8.360 -0.075 0.000 0.478 52 E N -1.346 118.828 120.200 -0.042 0.000 2.947 52 E HA 0.073 4.410 4.350 -0.021 0.000 0.229 52 E C -0.496 176.121 176.600 0.029 0.000 1.158 52 E CA -0.582 55.806 56.400 -0.020 0.000 1.441 52 E CB 0.096 29.778 29.700 -0.029 0.000 1.414 52 E HN -0.524 7.636 8.360 -0.055 0.167 0.432 53 I N -2.252 118.347 120.570 0.048 0.000 4.193 53 I HA 0.197 4.578 4.170 0.353 0.000 0.287 53 I C 0.238 176.451 176.117 0.160 0.000 1.175 53 I CA 0.212 61.633 61.300 0.201 0.000 1.320 53 I CB 1.925 39.998 38.000 0.122 0.000 1.523 53 I HN 0.116 8.262 8.210 -0.005 0.061 0.450 54 G N 0.381 109.204 108.800 0.039 0.000 3.141 54 G HA2 -0.231 3.759 3.960 0.050 0.000 0.205 54 G HA3 -0.231 3.844 3.960 0.192 0.000 0.205 54 G C -2.135 172.738 174.900 -0.045 0.000 1.924 54 G CA 0.019 45.169 45.100 0.083 0.000 1.573 54 G HN -0.544 7.723 8.290 -0.038 0.000 0.591 55 W N 1.254 122.475 121.300 -0.131 0.000 3.022 55 W HA 0.559 5.162 4.660 -0.363 -0.161 0.335 55 W C -1.012 175.309 176.519 -0.329 0.000 1.133 55 W CA -0.561 56.627 57.345 -0.261 0.000 1.219 55 W CB 3.352 32.707 29.460 -0.174 0.000 1.409 55 W HN -0.398 7.906 8.180 0.207 0.000 0.507 56 L N 0.471 121.423 121.223 -0.451 0.000 2.388 56 L HA 0.414 4.688 4.340 -0.110 0.000 0.264 56 L C -1.966 174.823 176.870 -0.136 0.000 0.998 56 L CA -1.264 53.369 54.840 -0.346 0.000 0.817 56 L CB 3.486 45.361 42.059 -0.306 0.000 1.338 56 L HN 0.604 8.313 8.230 -0.867 0.000 0.414 57 N N 0.958 119.773 118.700 0.191 0.000 2.511 57 N HA 0.549 5.809 4.740 0.458 -0.244 0.249 57 N C -0.688 175.031 175.510 0.347 0.000 0.971 57 N CA -1.011 52.237 53.050 0.331 0.000 0.938 57 N CB 1.752 40.353 38.487 0.189 0.000 1.131 57 N HN 0.295 8.759 8.380 0.141 0.000 0.505 58 G N 2.766 111.805 108.800 0.399 0.000 3.243 58 G HA2 0.289 4.431 3.960 0.144 0.000 0.248 58 G HA3 0.289 4.252 3.960 0.039 0.021 0.248 58 G C -3.521 171.436 174.900 0.096 0.000 1.267 58 G CA -1.131 44.059 45.100 0.150 0.000 0.906 58 G HN -0.198 8.415 8.290 0.538 0.000 0.592 59 Y N -0.344 119.894 120.300 -0.105 0.000 2.326 59 Y HA 0.431 5.040 4.550 -0.059 -0.095 0.331 59 Y C -1.052 174.763 175.900 -0.141 0.000 0.962 59 Y CA -1.415 56.630 58.100 -0.091 0.000 1.167 59 Y CB 2.075 40.499 38.460 -0.060 0.000 1.148 59 Y HN 0.093 8.413 8.280 0.037 -0.018 0.463 60 N N 9.643 127.945 118.700 -0.663 0.000 2.819 60 N HA 0.147 4.955 4.740 -0.371 -0.291 0.284 60 N C 0.767 175.956 175.510 -0.536 0.000 1.196 60 N CA -0.853 51.899 53.050 -0.497 0.000 1.114 60 N CB -0.874 37.382 38.487 -0.385 0.000 1.437 60 N HN 0.259 8.146 8.380 -0.685 0.082 0.518 61 E N 3.994 124.017 120.200 -0.295 0.000 2.187 61 E HA -0.337 4.076 4.350 0.106 0.000 0.199 61 E C 1.675 178.236 176.600 -0.063 0.000 1.004 61 E CA 3.179 59.560 56.400 -0.031 0.000 0.813 61 E CB -0.247 29.523 29.700 0.115 0.000 0.736 61 E HN -0.061 8.170 8.360 -0.158 0.034 0.468 62 T N -0.705 113.800 114.554 -0.081 0.000 2.653 62 T HA -0.211 4.127 4.350 -0.020 0.000 0.268 62 T C 1.251 175.929 174.700 -0.037 0.000 1.035 62 T CA 3.482 65.560 62.100 -0.037 0.000 1.154 62 T CB -0.245 68.618 68.868 -0.008 0.000 0.862 62 T HN -0.076 8.080 8.240 -0.107 0.019 0.441 63 T N -1.064 113.449 114.554 -0.069 0.000 3.069 63 T HA 0.143 4.476 4.350 -0.027 0.000 0.252 63 T C -0.184 174.465 174.700 -0.085 0.000 1.053 63 T CA -1.308 60.763 62.100 -0.050 0.000 0.964 63 T CB 0.263 69.130 68.868 -0.001 0.000 1.005 63 T HN -0.544 7.624 8.240 -0.119 0.000 0.532 64 G N 1.085 109.801 108.800 -0.140 0.000 2.314 64 G HA2 -0.369 3.640 3.960 0.083 0.000 0.292 64 G HA3 -0.369 3.634 3.960 0.072 0.000 0.292 64 G C -1.105 173.711 174.900 -0.140 0.000 1.059 64 G CA 0.422 45.500 45.100 -0.038 0.000 0.982 64 G HN -0.699 7.267 8.290 -0.167 0.224 0.505 65 E N -2.170 117.683 120.200 -0.579 0.000 2.442 65 E HA 0.236 4.559 4.350 -0.044 0.000 0.261 65 E C -2.267 173.993 176.600 -0.568 0.000 0.935 65 E CA -1.685 54.516 56.400 -0.332 0.000 0.856 65 E CB 4.270 33.876 29.700 -0.157 0.000 1.571 65 E HN -0.483 7.379 8.360 -0.830 0.000 0.431 66 R N -1.687 118.742 120.500 -0.119 0.000 2.680 66 R HA 0.349 4.712 4.340 -0.113 -0.091 0.269 66 R C -1.726 174.611 176.300 0.061 0.000 1.026 66 R CA -1.084 55.026 56.100 0.015 0.000 0.889 66 R CB 3.186 33.676 30.300 0.315 0.000 1.241 66 R HN 0.177 8.432 8.270 -0.026 0.000 0.463 67 G N 1.541 110.405 108.800 0.107 0.000 2.335 67 G HA2 0.049 4.100 3.960 0.152 0.000 0.291 67 G HA3 0.049 4.099 3.960 0.151 0.000 0.291 67 G C -2.579 172.510 174.900 0.316 0.000 1.261 67 G CA 0.077 45.279 45.100 0.170 0.000 0.871 67 G HN 0.067 8.422 8.290 0.108 0.000 0.491 68 D N 0.415 121.041 120.400 0.377 0.000 2.385 68 D HA 1.147 6.346 4.640 0.530 -0.241 0.254 68 D C -1.195 175.551 176.300 0.743 0.000 1.053 68 D CA -1.129 53.198 54.000 0.545 0.000 0.992 68 D CB 4.154 45.217 40.800 0.438 0.000 1.145 68 D HN -0.166 8.383 8.370 0.299 0.000 0.523 69 F N -6.605 113.448 119.950 0.172 0.000 2.744 69 F HA 0.409 4.573 4.527 -0.605 0.000 0.311 69 F C -3.201 171.910 175.800 -1.148 0.000 1.144 69 F CA -2.617 55.083 58.000 -0.501 0.000 0.938 69 F CB 0.577 39.419 39.000 -0.263 0.000 1.292 69 F HN -0.150 8.087 8.300 -0.105 0.000 0.444 70 P HA 0.123 3.542 4.420 -1.905 -0.142 0.267 70 P C 0.758 177.664 177.300 -0.657 0.000 1.209 70 P CA -0.357 61.880 63.100 -1.439 0.000 0.763 70 P CB -0.336 30.531 31.700 -1.389 0.000 0.816 71 G N 3.264 111.729 108.800 -0.559 0.000 2.484 71 G HA2 -0.217 3.633 3.960 -0.183 0.000 0.218 71 G HA3 -0.217 3.580 3.960 -0.271 0.000 0.218 71 G C 0.622 175.485 174.900 -0.061 0.000 1.130 71 G CA 1.704 46.650 45.100 -0.256 0.000 0.784 71 G HN 0.096 7.983 8.290 -0.672 0.000 0.543 72 T N -0.341 114.192 114.554 -0.034 0.000 3.163 72 T HA -0.272 4.054 4.350 -0.040 0.000 0.260 72 T C -0.317 174.394 174.700 0.019 0.000 1.156 72 T CA 1.435 63.533 62.100 -0.004 0.000 1.072 72 T CB -0.983 67.860 68.868 -0.040 0.000 0.937 72 T HN 0.227 8.363 8.240 -0.118 0.033 0.528 73 Y N -1.490 118.759 120.300 -0.086 0.000 2.449 73 Y HA 0.107 4.716 4.550 0.098 0.000 0.254 73 Y C -0.859 175.184 175.900 0.238 0.000 1.140 73 Y CA 0.141 58.293 58.100 0.086 0.000 1.272 73 Y CB 0.756 39.228 38.460 0.020 0.000 1.114 73 Y HN -0.650 7.639 8.280 0.330 0.189 0.525 74 V N -6.138 113.972 119.914 0.327 0.000 3.240 74 V HA 0.863 5.325 4.120 0.279 -0.174 0.306 74 V C -1.029 175.188 176.094 0.205 0.000 1.227 74 V CA -3.731 58.756 62.300 0.311 0.000 1.047 74 V CB 3.392 35.524 31.823 0.515 0.000 1.203 74 V HN -0.674 7.505 8.190 0.259 0.167 0.471 75 E N -3.102 117.217 120.200 0.199 0.000 2.646 75 E HA 0.114 4.512 4.350 0.079 0.000 0.336 75 E C -1.312 175.373 176.600 0.142 0.000 1.027 75 E CA -1.800 54.672 56.400 0.119 0.000 0.765 75 E CB 0.972 30.723 29.700 0.086 0.000 1.545 75 E HN -0.223 8.384 8.360 0.274 -0.082 0.382 76 Y N 6.377 126.659 120.300 -0.029 0.000 2.904 76 Y HA -0.354 4.501 4.550 0.295 -0.128 0.336 76 Y C -1.092 174.843 175.900 0.058 0.000 1.263 76 Y CA 2.128 60.244 58.100 0.027 0.000 1.547 76 Y CB 0.210 38.540 38.460 -0.218 0.000 1.272 76 Y HN 0.389 8.692 8.280 0.038 0.000 0.596 77 I N 5.487 125.667 120.570 -0.650 0.000 4.442 77 I HA 0.138 4.263 4.170 -0.075 0.000 0.331 77 I C -0.844 175.027 176.117 -0.410 0.000 1.364 77 I CA -0.394 60.720 61.300 -0.311 0.000 1.207 77 I CB 1.525 39.431 38.000 -0.156 0.000 1.298 77 I HN -0.015 7.574 8.210 -1.035 0.000 0.463 78 G N -0.278 107.848 108.800 -1.124 0.000 2.347 78 G HA2 -0.161 4.028 3.960 0.382 0.000 0.321 78 G HA3 -0.161 3.771 3.960 -0.046 0.000 0.321 78 G C -2.345 172.505 174.900 -0.084 0.000 1.412 78 G CA -0.291 44.678 45.100 -0.219 0.000 0.990 78 G HN -0.982 5.642 8.290 -2.777 0.000 0.637 79 R N 0.000 120.679 120.500 0.298 0.000 2.786 79 R HA 0.000 4.680 4.340 0.425 -0.085 0.208 79 R CA 0.000 56.267 56.100 0.279 0.000 0.921 79 R CB 0.000 30.439 30.300 0.232 0.000 0.687 79 R HN 0.000 8.474 8.270 0.339 0.000 0.535