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 1nk2_1_P DATA FIRST_RESID 101 DATA SEQUENCE ASDGLPNKKR KRRVLFTKAQ TYELERRFRQ QRYLSAPERE HLASLIRLTP DATA SEQUENCE TQVKIWFQNH RYKTKRAQNE KGYEGHP 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 101 A HA 0.000 4.320 4.320 0.001 0.000 0.000 101 A C 0.000 177.585 177.584 0.001 0.000 0.000 101 A CA 0.000 52.038 52.037 0.001 0.000 0.000 101 A CB 0.000 19.001 19.000 0.001 0.000 0.000 102 S N -0.247 115.454 115.700 0.001 0.000 2.604 102 S HA 0.485 4.956 4.470 0.001 0.000 0.296 102 S C -1.710 172.890 174.600 0.001 0.000 1.097 102 S CA 0.035 58.236 58.200 0.001 0.000 0.883 102 S CB 1.222 64.423 63.200 0.001 0.000 1.081 102 S HN 0.526 8.837 8.310 0.001 0.000 0.448 103 D N 2.173 122.574 120.400 0.001 0.000 1.502 103 D HA -0.061 4.579 4.640 0.001 0.000 0.842 103 D C 0.702 177.003 176.300 0.002 0.000 0.381 103 D CA 0.242 54.242 54.000 0.001 0.000 1.367 103 D CB 0.231 41.032 40.800 0.001 0.000 0.980 103 D HN 0.508 8.879 8.370 0.001 0.000 0.382 104 G N 1.578 110.379 108.800 0.002 0.000 2.601 104 G HA2 -0.178 3.784 3.960 0.003 0.000 0.233 104 G HA3 -0.178 3.784 3.960 0.003 0.000 0.233 104 G C -1.697 173.204 174.900 0.003 0.000 1.896 104 G CA -0.140 44.962 45.100 0.003 0.000 1.514 104 G HN -0.229 8.062 8.290 0.002 0.000 0.512 105 L N 0.421 121.646 121.223 0.003 0.000 3.076 105 L HA 0.264 4.606 4.340 0.003 0.000 0.240 105 L C -2.936 173.936 176.870 0.004 0.000 0.982 105 L CA -0.831 54.011 54.840 0.004 0.000 1.030 105 L CB 1.932 43.994 42.059 0.004 0.000 1.560 105 L HN -0.317 7.915 8.230 0.003 0.000 0.432 106 P HA -0.025 4.397 4.420 0.003 0.000 0.250 106 P C -2.060 175.243 177.300 0.005 0.000 1.198 106 P CA 0.626 63.728 63.100 0.004 0.000 1.118 106 P CB -0.829 30.873 31.700 0.004 0.000 1.208 107 N N 3.371 122.074 118.700 0.005 0.000 2.277 107 N HA 0.133 4.876 4.740 0.006 0.000 0.286 107 N C -1.703 173.810 175.510 0.005 0.000 1.140 107 N CA -0.843 52.210 53.050 0.005 0.000 0.799 107 N CB 2.686 41.177 38.487 0.006 0.000 1.596 107 N HN -0.506 7.876 8.380 0.004 0.000 0.473 108 K N -1.382 119.021 120.400 0.005 0.000 3.481 108 K HA -0.016 4.306 4.320 0.004 0.000 0.166 108 K C -1.110 175.493 176.600 0.005 0.000 1.032 108 K CA -0.200 56.089 56.287 0.004 0.000 0.776 108 K CB -0.164 32.338 32.500 0.004 0.000 0.797 108 K HN 0.161 8.415 8.250 0.006 0.000 0.516 109 K N 0.900 121.304 120.400 0.006 0.000 2.102 109 K HA 0.022 4.347 4.320 0.009 0.000 0.244 109 K C -0.200 176.404 176.600 0.007 0.000 1.021 109 K CA -0.324 55.968 56.287 0.008 0.000 0.913 109 K CB 1.039 33.545 32.500 0.011 0.000 1.062 109 K HN -0.142 8.112 8.250 0.006 0.000 0.485 110 R N 0.691 121.196 120.500 0.009 0.000 2.575 110 R HA 0.177 4.520 4.340 0.004 0.000 0.292 110 R C -1.429 174.876 176.300 0.008 0.000 1.246 110 R CA -1.039 55.065 56.100 0.006 0.000 0.973 110 R CB 0.151 30.455 30.300 0.006 0.000 1.187 110 R HN 0.289 8.566 8.270 0.011 0.000 0.478 111 K N 4.204 124.607 120.400 0.005 0.000 2.300 111 K HA 0.160 4.484 4.320 0.007 0.000 0.264 111 K C -0.439 176.157 176.600 -0.006 0.000 1.083 111 K CA -0.287 56.002 56.287 0.003 0.000 0.958 111 K CB 0.074 32.576 32.500 0.004 0.000 1.318 111 K HN 0.261 8.513 8.250 0.003 0.000 0.448 112 R N 5.002 125.498 120.500 -0.006 0.000 2.490 112 R HA 0.046 4.376 4.340 -0.016 0.000 0.278 112 R C -0.580 175.705 176.300 -0.026 0.000 1.069 112 R CA -0.344 55.748 56.100 -0.013 0.000 1.080 112 R CB 0.906 31.201 30.300 -0.008 0.000 1.030 112 R HN 0.531 8.801 8.270 -0.001 0.000 0.491 113 R N 4.302 124.779 120.500 -0.038 0.000 2.473 113 R HA -0.102 4.194 4.340 -0.073 0.000 0.315 113 R C -0.334 175.918 176.300 -0.081 0.000 0.972 113 R CA 0.491 56.551 56.100 -0.066 0.000 1.047 113 R CB 0.553 30.811 30.300 -0.070 0.000 0.932 113 R HN 0.426 8.677 8.270 -0.032 0.000 0.411 114 V N 8.659 128.501 119.914 -0.119 0.000 2.615 114 V HA 0.073 4.167 4.120 -0.044 0.000 0.308 114 V C -1.689 174.275 176.094 -0.218 0.000 1.257 114 V CA -1.096 61.148 62.300 -0.094 0.000 1.454 114 V CB -0.211 31.596 31.823 -0.027 0.000 1.537 114 V HN 0.273 8.378 8.190 -0.141 0.000 0.566 115 L N 4.193 125.298 121.223 -0.196 0.000 2.380 115 L HA 0.095 4.093 4.340 -0.570 0.000 0.273 115 L C -0.174 176.638 176.870 -0.097 0.000 1.138 115 L CA 0.451 55.122 54.840 -0.281 0.000 0.832 115 L CB 0.326 42.310 42.059 -0.124 0.000 1.124 115 L HN -0.618 7.494 8.230 -0.112 0.050 0.454 116 F N 1.534 121.527 119.950 0.072 0.000 2.379 116 F HA 0.322 4.944 4.527 0.032 -0.075 0.332 116 F C 1.030 176.850 175.800 0.033 0.000 1.096 116 F CA -2.123 55.902 58.000 0.042 0.000 1.105 116 F CB 0.665 39.675 39.000 0.017 0.000 1.189 116 F HN -0.044 7.980 8.300 -0.460 0.000 0.515 117 T N -0.168 114.508 114.554 0.204 0.000 2.926 117 T HA -0.046 4.366 4.350 0.103 0.000 0.307 117 T C 1.145 175.914 174.700 0.114 0.000 1.059 117 T CA -0.725 61.447 62.100 0.120 0.000 1.122 117 T CB 1.540 70.457 68.868 0.080 0.000 0.972 117 T HN 0.257 8.792 8.240 0.195 -0.178 0.545 118 K N 5.996 126.449 120.400 0.089 0.000 2.144 118 K HA -0.477 3.905 4.320 0.105 0.000 0.209 118 K C 1.669 178.325 176.600 0.092 0.000 1.047 118 K CA 3.902 60.239 56.287 0.083 0.000 0.927 118 K CB -0.361 32.168 32.500 0.048 0.000 0.716 118 K HN 0.619 8.913 8.250 0.073 0.000 0.454 119 A N -1.366 121.505 122.820 0.085 0.000 1.842 119 A HA -0.378 4.049 4.320 0.178 0.000 0.217 119 A C 2.098 179.736 177.584 0.091 0.000 1.206 119 A CA 3.118 55.226 52.037 0.118 0.000 0.630 119 A CB -1.171 17.877 19.000 0.080 0.000 0.839 119 A HN -0.498 7.668 8.150 0.069 0.026 0.447 120 Q N -1.856 117.958 119.800 0.023 0.000 2.096 120 Q HA -0.486 3.786 4.340 -0.114 0.000 0.208 120 Q C 3.039 178.930 176.000 -0.182 0.000 0.993 120 Q CA 3.202 58.960 55.803 -0.074 0.000 0.862 120 Q CB -0.289 28.430 28.738 -0.031 0.000 0.915 120 Q HN -0.471 7.777 8.270 0.048 0.051 0.416 121 T N 2.686 117.203 114.554 -0.060 0.000 2.597 121 T HA -0.437 3.653 4.350 -0.433 0.000 0.267 121 T C 1.325 175.890 174.700 -0.225 0.000 1.053 121 T CA 5.127 67.137 62.100 -0.149 0.000 1.165 121 T CB -0.329 68.614 68.868 0.125 0.000 0.863 121 T HN 0.828 8.911 8.240 0.060 0.194 0.427 122 Y N 2.090 122.293 120.300 -0.160 0.000 2.114 122 Y HA -0.505 3.986 4.550 -0.098 0.000 0.282 122 Y C 1.442 177.245 175.900 -0.161 0.000 1.165 122 Y CA 2.927 60.954 58.100 -0.122 0.000 1.148 122 Y CB -0.339 38.084 38.460 -0.062 0.000 0.972 122 Y HN 0.762 8.915 8.280 0.141 0.211 0.504 123 E N -1.525 118.462 120.200 -0.355 0.000 2.072 123 E HA -0.358 3.566 4.350 -0.709 0.000 0.191 123 E C 2.601 179.003 176.600 -0.331 0.000 0.985 123 E CA 2.087 58.207 56.400 -0.465 0.000 0.801 123 E CB -1.171 28.341 29.700 -0.313 0.000 0.750 123 E HN 0.272 8.539 8.360 -0.155 0.000 0.452 124 L N 0.069 120.991 121.223 -0.501 0.000 2.017 124 L HA -0.438 3.775 4.340 -0.212 0.000 0.208 124 L C 2.289 178.682 176.870 -0.794 0.000 1.073 124 L CA 3.763 58.105 54.840 -0.829 0.000 0.745 124 L CB -0.599 40.288 42.059 -1.953 0.000 0.894 124 L HN 0.242 8.051 8.230 -0.537 0.099 0.432 125 E N -0.836 118.918 120.200 -0.745 0.000 2.033 125 E HA -0.552 3.763 4.350 -0.059 0.000 0.199 125 E C 2.343 178.982 176.600 0.065 0.000 1.011 125 E CA 3.597 59.888 56.400 -0.182 0.000 0.815 125 E CB -0.372 29.358 29.700 0.049 0.000 0.755 125 E HN 0.822 8.588 8.360 -0.658 0.199 0.451 126 R N -1.195 119.278 120.500 -0.044 0.000 2.168 126 R HA -0.399 3.948 4.340 0.012 0.000 0.242 126 R C 2.648 178.960 176.300 0.020 0.000 1.123 126 R CA 3.323 59.380 56.100 -0.072 0.000 0.928 126 R CB -0.388 29.692 30.300 -0.368 0.000 0.873 126 R HN 0.572 8.610 8.270 -0.162 0.135 0.434 127 R N -3.114 117.421 120.500 0.058 0.000 2.115 127 R HA -0.179 4.352 4.340 -0.097 -0.249 0.230 127 R C 2.902 179.282 176.300 0.133 0.000 1.111 127 R CA 1.946 58.056 56.100 0.017 0.000 0.976 127 R CB -0.502 29.737 30.300 -0.103 0.000 0.870 127 R HN 0.045 8.208 8.270 0.014 0.116 0.445 128 F N 2.289 122.615 119.950 0.627 0.000 2.084 128 F HA -0.054 5.048 4.527 0.588 -0.221 0.296 128 F C 1.556 177.508 175.800 0.254 0.000 1.111 128 F CA 2.835 61.180 58.000 0.576 0.000 1.224 128 F CB 0.307 39.648 39.000 0.569 0.000 0.991 128 F HN 0.326 8.972 8.300 0.857 0.169 0.471 129 R N -3.808 116.913 120.500 0.368 0.000 2.293 129 R HA -0.270 4.307 4.340 0.396 0.000 0.219 129 R C 1.680 178.051 176.300 0.118 0.000 1.091 129 R CA 1.494 57.760 56.100 0.278 0.000 1.004 129 R CB -0.334 30.096 30.300 0.216 0.000 0.865 129 R HN 0.490 8.740 8.270 0.332 0.219 0.469 130 Q N -4.213 115.604 119.800 0.028 0.000 2.387 130 Q HA 0.022 4.356 4.340 -0.011 0.000 0.212 130 Q C -0.601 175.334 176.000 -0.108 0.000 0.925 130 Q CA 0.975 56.755 55.803 -0.037 0.000 0.901 130 Q CB 1.539 30.240 28.738 -0.061 0.000 1.020 130 Q HN -0.501 7.731 8.270 0.037 0.060 0.545 131 Q N -2.019 117.652 119.800 -0.215 0.000 2.281 131 Q HA 0.105 4.296 4.340 -0.247 0.000 0.263 131 Q C -0.929 174.723 176.000 -0.581 0.000 0.989 131 Q CA -0.264 55.353 55.803 -0.309 0.000 0.852 131 Q CB 1.482 30.059 28.738 -0.269 0.000 1.337 131 Q HN -0.414 7.622 8.270 -0.200 0.114 0.418 132 R N 5.165 125.314 120.500 -0.585 0.000 2.153 132 R HA -0.109 3.447 4.340 -1.306 0.000 0.218 132 R C -1.131 174.779 176.300 -0.651 0.000 1.072 132 R CA 1.902 57.482 56.100 -0.867 0.000 0.990 132 R CB 1.070 30.828 30.300 -0.903 0.000 0.889 132 R HN 0.499 8.534 8.270 -0.392 0.000 0.452 133 Y N -4.406 115.766 120.300 -0.213 0.000 2.287 133 Y HA 0.011 4.522 4.550 -0.065 0.000 0.321 133 Y C -1.687 174.122 175.900 -0.152 0.000 1.173 133 Y CA -0.908 57.123 58.100 -0.116 0.000 1.124 133 Y CB 1.984 40.411 38.460 -0.054 0.000 1.201 133 Y HN -0.812 7.513 8.280 -0.233 -0.185 0.421 134 L N 3.686 124.915 121.223 0.010 0.000 2.365 134 L HA 0.372 4.651 4.340 -0.102 0.000 0.273 134 L C -0.376 176.471 176.870 -0.039 0.000 1.000 134 L CA -0.910 53.872 54.840 -0.097 0.000 0.819 134 L CB 2.810 44.724 42.059 -0.243 0.000 1.284 134 L HN 0.175 8.456 8.230 0.085 0.000 0.418 135 S N 3.286 118.962 115.700 -0.039 0.000 2.617 135 S HA 0.047 4.508 4.470 -0.016 0.000 0.269 135 S C 0.732 175.318 174.600 -0.023 0.000 1.292 135 S CA -0.572 57.613 58.200 -0.024 0.000 1.010 135 S CB 1.387 64.573 63.200 -0.022 0.000 0.944 135 S HN 0.204 8.485 8.310 -0.049 0.000 0.536 136 A N 3.026 125.840 122.820 -0.010 0.000 1.883 136 A HA -0.089 4.233 4.320 0.004 0.000 0.217 136 A C -0.581 176.998 177.584 -0.007 0.000 1.186 136 A CA 4.275 56.311 52.037 -0.003 0.000 0.624 136 A CB -2.437 16.564 19.000 0.001 0.000 0.822 136 A HN 0.801 8.946 8.150 -0.008 0.000 0.444 137 P HA -0.224 4.181 4.420 -0.025 0.000 0.219 137 P C 1.851 179.165 177.300 0.022 0.000 1.146 137 P CA 2.437 65.531 63.100 -0.010 0.000 0.808 137 P CB -0.566 31.126 31.700 -0.013 0.000 0.779 138 E N -1.217 118.985 120.200 0.004 0.000 2.007 138 E HA -0.363 3.998 4.350 0.019 0.000 0.203 138 E C 2.088 178.693 176.600 0.008 0.000 1.020 138 E CA 2.632 59.027 56.400 -0.007 0.000 0.845 138 E CB -0.406 29.251 29.700 -0.071 0.000 0.779 138 E HN -0.532 7.809 8.360 -0.013 0.010 0.466 139 R N -1.880 118.601 120.500 -0.031 0.000 2.092 139 R HA -0.253 4.039 4.340 -0.080 0.000 0.231 139 R C 2.660 178.972 176.300 0.019 0.000 1.119 139 R CA 2.851 58.928 56.100 -0.038 0.000 0.970 139 R CB -0.423 29.849 30.300 -0.047 0.000 0.864 139 R HN -0.367 7.826 8.270 -0.040 0.054 0.440 140 E N -0.651 119.562 120.200 0.022 0.000 2.130 140 E HA -0.448 3.912 4.350 0.017 0.000 0.196 140 E C 1.856 178.481 176.600 0.042 0.000 0.998 140 E CA 3.251 59.661 56.400 0.017 0.000 0.806 140 E CB -0.518 29.175 29.700 -0.012 0.000 0.738 140 E HN 0.887 9.130 8.360 0.013 0.124 0.459 141 H N 0.511 119.556 119.070 -0.041 0.000 2.387 141 H HA -0.228 4.305 4.556 -0.039 0.000 0.299 141 H C 2.438 177.731 175.328 -0.057 0.000 1.090 141 H CA 2.159 58.179 56.048 -0.046 0.000 1.332 141 H CB 0.258 29.990 29.762 -0.050 0.000 1.386 141 H HN -0.549 7.706 8.280 0.114 0.093 0.516 142 L N -1.193 120.066 121.223 0.061 0.000 2.046 142 L HA -0.363 3.944 4.340 -0.056 0.000 0.208 142 L C 1.329 178.185 176.870 -0.025 0.000 1.077 142 L CA 2.969 57.797 54.840 -0.020 0.000 0.747 142 L CB -0.259 41.781 42.059 -0.031 0.000 0.896 142 L HN -0.580 7.597 8.230 0.056 0.087 0.432 143 A N -2.258 120.559 122.820 -0.005 0.000 1.978 143 A HA -0.393 3.881 4.320 -0.077 0.000 0.220 143 A C 1.749 179.324 177.584 -0.015 0.000 1.170 143 A CA 2.965 54.985 52.037 -0.029 0.000 0.636 143 A CB -1.021 17.974 19.000 -0.009 0.000 0.810 143 A HN 0.375 8.328 8.150 0.021 0.209 0.448 144 S N -1.584 114.131 115.700 0.025 0.000 2.371 144 S HA -0.250 4.226 4.470 0.009 0.000 0.224 144 S C 2.382 177.003 174.600 0.036 0.000 1.029 144 S CA 2.926 61.148 58.200 0.036 0.000 0.978 144 S CB 0.130 63.374 63.200 0.073 0.000 0.833 144 S HN 0.283 8.386 8.310 0.050 0.237 0.466 145 L N 0.549 121.794 121.223 0.036 0.000 2.056 145 L HA -0.217 4.140 4.340 0.028 0.000 0.207 145 L C 1.920 178.780 176.870 -0.016 0.000 1.078 145 L CA 2.831 57.674 54.840 0.006 0.000 0.749 145 L CB 0.400 42.432 42.059 -0.044 0.000 0.901 145 L HN -0.485 7.639 8.230 0.030 0.125 0.433 146 I N -8.297 112.249 120.570 -0.040 0.000 3.941 146 I HA 0.171 4.322 4.170 -0.031 0.000 0.321 146 I C -0.629 175.465 176.117 -0.039 0.000 1.284 146 I CA 0.040 61.309 61.300 -0.052 0.000 1.226 146 I CB 2.098 40.035 38.000 -0.104 0.000 1.045 146 I HN -0.372 7.810 8.210 -0.048 0.000 0.420 147 R N -1.231 119.249 120.500 -0.032 0.000 3.624 147 R HA -0.296 4.173 4.340 -0.006 -0.133 0.315 147 R C -1.789 174.504 176.300 -0.012 0.000 1.153 147 R CA 0.484 56.577 56.100 -0.011 0.000 0.827 147 R CB -2.472 27.830 30.300 0.003 0.000 1.406 147 R HN -0.449 7.633 8.270 -0.035 0.167 0.479 148 L N -3.192 118.003 121.223 -0.048 0.000 2.416 148 L HA 0.248 4.586 4.340 -0.003 0.000 0.263 148 L C -0.165 176.690 176.870 -0.025 0.000 1.065 148 L CA -1.414 53.394 54.840 -0.054 0.000 0.798 148 L CB 2.203 44.145 42.059 -0.195 0.000 1.267 148 L HN -0.339 7.850 8.230 -0.068 0.000 0.467 149 T N -3.483 111.074 114.554 0.004 0.000 2.845 149 T HA 0.400 4.757 4.350 0.011 0.000 0.288 149 T C -0.424 174.288 174.700 0.021 0.000 0.980 149 T CA -2.851 59.261 62.100 0.019 0.000 1.071 149 T CB 0.470 69.362 68.868 0.041 0.000 0.941 149 T HN -0.438 8.034 8.240 0.029 -0.215 0.487 150 P HA -0.140 4.299 4.420 0.032 0.000 0.218 150 P C 1.061 178.408 177.300 0.079 0.000 1.148 150 P CA 2.340 65.466 63.100 0.042 0.000 0.822 150 P CB 0.026 31.748 31.700 0.037 0.000 0.784 151 T N -0.939 113.665 114.554 0.084 0.000 2.759 151 T HA -0.448 3.980 4.350 0.130 0.000 0.269 151 T C 2.299 177.087 174.700 0.147 0.000 1.042 151 T CA 5.183 67.353 62.100 0.116 0.000 1.140 151 T CB -1.229 67.701 68.868 0.103 0.000 0.864 151 T HN 0.200 8.481 8.240 0.068 0.000 0.455 152 Q N 0.706 120.576 119.800 0.117 0.000 2.224 152 Q HA -0.254 4.279 4.340 0.321 0.000 0.203 152 Q C 2.563 178.548 176.000 -0.025 0.000 0.970 152 Q CA 2.826 58.723 55.803 0.156 0.000 0.865 152 Q CB -0.347 28.490 28.738 0.166 0.000 0.922 152 Q HN 0.422 8.630 8.270 0.088 0.115 0.445 153 V N 2.075 121.966 119.914 -0.038 0.000 2.216 153 V HA -0.598 3.426 4.120 -0.161 0.000 0.242 153 V C 1.378 177.662 176.094 0.317 0.000 1.042 153 V CA 4.353 66.687 62.300 0.058 0.000 0.991 153 V CB -0.277 31.644 31.823 0.163 0.000 0.633 153 V HN -0.524 7.562 8.190 -0.000 0.103 0.449 154 K N -0.030 120.581 120.400 0.351 0.000 2.066 154 K HA -0.448 4.182 4.320 0.517 0.000 0.221 154 K C 2.760 179.590 176.600 0.383 0.000 1.056 154 K CA 3.461 59.983 56.287 0.393 0.000 0.950 154 K CB -0.286 32.360 32.500 0.243 0.000 0.726 154 K HN 0.221 8.507 8.250 0.240 0.109 0.456 155 I N -2.269 118.477 120.570 0.293 0.000 2.286 155 I HA -0.264 4.037 4.170 0.219 0.000 0.248 155 I C 2.677 178.962 176.117 0.279 0.000 1.115 155 I CA 3.184 64.639 61.300 0.258 0.000 1.392 155 I CB -1.169 36.971 38.000 0.234 0.000 1.065 155 I HN 0.591 8.839 8.210 0.256 0.115 0.418 156 W N 0.834 122.213 121.300 0.132 0.000 2.402 156 W HA -0.376 4.349 4.660 0.109 0.000 0.286 156 W C 1.934 178.337 176.519 -0.193 0.000 1.221 156 W CA 3.781 61.143 57.345 0.028 0.000 1.257 156 W CB 0.067 29.540 29.460 0.021 0.000 1.120 156 W HN -0.804 7.590 8.180 0.462 0.064 0.551 157 F N -1.220 119.109 119.950 0.633 0.000 2.163 157 F HA -0.490 4.599 4.527 0.936 0.000 0.297 157 F C 2.155 178.225 175.800 0.451 0.000 1.094 157 F CA 4.333 62.716 58.000 0.639 0.000 1.290 157 F CB -0.342 38.953 39.000 0.492 0.000 1.017 157 F HN 0.319 8.598 8.300 0.266 0.180 0.483 158 Q N -0.988 119.054 119.800 0.404 0.000 2.014 158 Q HA -0.579 3.968 4.340 0.346 0.000 0.207 158 Q C 2.271 178.363 176.000 0.154 0.000 0.993 158 Q CA 3.592 59.565 55.803 0.284 0.000 0.850 158 Q CB -0.321 28.540 28.738 0.205 0.000 0.916 158 Q HN 0.840 9.226 8.270 0.407 0.128 0.417 159 N N -2.309 116.405 118.700 0.024 0.000 2.272 159 N HA -0.306 4.420 4.740 -0.024 0.000 0.185 159 N C 2.555 177.927 175.510 -0.231 0.000 1.014 159 N CA 2.964 55.947 53.050 -0.111 0.000 0.870 159 N CB 0.077 38.428 38.487 -0.226 0.000 0.975 159 N HN 0.014 8.317 8.380 0.056 0.111 0.433 160 H N 0.880 119.659 119.070 -0.485 0.000 2.372 160 H HA -0.075 4.047 4.556 -0.723 0.000 0.301 160 H C 1.674 176.681 175.328 -0.535 0.000 1.065 160 H CA 3.448 59.011 56.048 -0.808 0.000 1.364 160 H CB 0.561 29.360 29.762 -1.605 0.000 1.406 160 H HN -0.637 7.413 8.280 -0.236 0.088 0.521 161 R N -1.226 119.242 120.500 -0.054 0.000 2.092 161 R HA -0.332 4.119 4.340 0.186 0.000 0.231 161 R C 2.444 178.811 176.300 0.111 0.000 1.119 161 R CA 3.058 59.266 56.100 0.180 0.000 0.970 161 R CB -0.610 29.913 30.300 0.372 0.000 0.864 161 R HN -0.703 7.685 8.270 0.198 0.000 0.440 162 Y N 1.551 121.827 120.300 -0.041 0.000 2.242 162 Y HA -0.254 4.282 4.550 -0.022 0.000 0.291 162 Y C 0.806 176.619 175.900 -0.144 0.000 1.137 162 Y CA 1.134 59.198 58.100 -0.060 0.000 1.181 162 Y CB -0.157 38.278 38.460 -0.042 0.000 0.989 162 Y HN -0.752 7.654 8.280 0.210 0.000 0.527 163 K N -2.331 117.874 120.400 -0.325 0.000 2.097 163 K HA -0.392 3.575 4.320 -0.588 0.000 0.206 163 K C 2.233 178.534 176.600 -0.498 0.000 1.049 163 K CA 3.455 59.439 56.287 -0.504 0.000 0.933 163 K CB -0.442 31.753 32.500 -0.508 0.000 0.717 163 K HN -0.733 7.288 8.250 -0.237 0.086 0.442 164 T N -0.559 113.707 114.554 -0.480 0.000 2.607 164 T HA -0.351 3.767 4.350 -0.388 0.000 0.267 164 T C 1.813 176.381 174.700 -0.220 0.000 1.049 164 T CA 4.246 66.139 62.100 -0.346 0.000 1.162 164 T CB -0.161 68.583 68.868 -0.206 0.000 0.863 164 T HN -0.157 7.779 8.240 -0.449 0.034 0.424 165 K N 0.068 120.368 120.400 -0.167 0.000 2.063 165 K HA -0.327 3.973 4.320 -0.033 0.000 0.208 165 K C 2.736 179.265 176.600 -0.119 0.000 1.048 165 K CA 2.720 58.964 56.287 -0.071 0.000 0.928 165 K CB -0.659 31.873 32.500 0.053 0.000 0.713 165 K HN -0.704 7.442 8.250 -0.173 0.000 0.442 166 R N -2.135 118.190 120.500 -0.291 0.000 2.083 166 R HA -0.364 3.860 4.340 -0.193 0.000 0.237 166 R C 2.074 178.264 176.300 -0.183 0.000 1.137 166 R CA 3.546 59.462 56.100 -0.307 0.000 0.951 166 R CB -0.165 29.790 30.300 -0.575 0.000 0.851 166 R HN -0.522 7.476 8.270 -0.454 0.000 0.434 167 A N -2.324 120.377 122.820 -0.199 0.000 1.958 167 A HA -0.242 4.005 4.320 -0.121 0.000 0.221 167 A C 2.458 179.997 177.584 -0.074 0.000 1.178 167 A CA 2.789 54.747 52.037 -0.132 0.000 0.642 167 A CB -0.988 17.931 19.000 -0.136 0.000 0.816 167 A HN -0.553 7.347 8.150 -0.260 0.094 0.453 168 Q N -4.090 115.670 119.800 -0.066 0.000 2.331 168 Q HA -0.206 4.122 4.340 -0.020 0.000 0.203 168 Q C 1.055 177.057 176.000 0.002 0.000 0.944 168 Q CA 1.944 57.732 55.803 -0.025 0.000 0.892 168 Q CB -0.141 28.588 28.738 -0.015 0.000 0.983 168 Q HN -0.424 7.661 8.270 -0.095 0.127 0.482 169 N N -1.555 117.144 118.700 -0.002 0.000 2.223 169 N HA -0.309 4.467 4.740 0.059 0.000 0.185 169 N C 1.579 177.122 175.510 0.055 0.000 1.016 169 N CA 2.632 55.702 53.050 0.034 0.000 0.863 169 N CB -0.403 38.097 38.487 0.022 0.000 0.983 169 N HN -0.747 7.467 8.380 -0.036 0.144 0.429 170 E N -1.723 118.488 120.200 0.019 0.000 2.110 170 E HA -0.266 4.114 4.350 0.049 0.000 0.193 170 E C 0.680 177.308 176.600 0.048 0.000 0.988 170 E CA 2.052 58.470 56.400 0.030 0.000 0.804 170 E CB -0.063 29.635 29.700 -0.003 0.000 0.745 170 E HN -0.681 7.527 8.360 -0.013 0.144 0.458 171 K N -0.336 120.079 120.400 0.026 0.000 2.150 171 K HA -0.058 4.264 4.320 0.003 0.000 0.261 171 K C 0.033 176.636 176.600 0.005 0.000 1.127 171 K CA -0.084 56.209 56.287 0.009 0.000 0.989 171 K CB -0.722 31.777 32.500 -0.002 0.000 1.475 171 K HN -0.506 7.594 8.250 0.016 0.160 0.391 172 G N 6.148 114.937 108.800 -0.018 0.000 2.475 172 G HA2 -0.207 3.648 3.960 -0.176 0.000 0.198 172 G HA3 -0.207 3.735 3.960 -0.031 0.000 0.198 172 G C -1.548 173.297 174.900 -0.091 0.000 2.226 172 G CA 0.004 45.051 45.100 -0.088 0.000 1.626 172 G HN -0.013 8.267 8.290 -0.018 0.000 0.534 173 Y N -4.430 115.866 120.300 -0.006 0.000 3.051 173 Y HA 0.049 4.738 4.550 -0.004 -0.142 0.424 173 Y C -1.738 174.167 175.900 0.008 0.000 1.104 173 Y CA -3.095 55.004 58.100 -0.002 0.000 1.317 173 Y CB -0.047 38.413 38.460 -0.001 0.000 1.703 173 Y HN -0.633 7.831 8.280 0.306 0.000 0.499 174 E N 2.762 123.000 120.200 0.063 0.000 2.594 174 E HA -0.003 4.549 4.350 0.014 -0.194 0.300 174 E C 0.030 176.460 176.600 -0.283 0.000 1.568 174 E CA -0.862 55.504 56.400 -0.057 0.000 1.811 174 E CB -1.243 28.448 29.700 -0.015 0.000 1.458 174 E HN 0.316 8.744 8.360 0.112 0.000 0.470 175 G N 0.138 108.519 108.800 -0.698 0.000 2.508 175 G HA2 -0.073 3.188 3.960 -1.166 0.000 0.301 175 G HA3 -0.073 2.799 3.960 -1.814 0.000 0.301 175 G C -0.824 173.779 174.900 -0.495 0.000 0.965 175 G CA 0.447 44.864 45.100 -1.137 0.000 1.339 175 G HN -0.436 7.520 8.290 -0.492 0.039 0.455 176 H N 3.045 121.940 119.070 -0.293 0.000 3.017 176 H HA 0.216 4.697 4.556 -0.125 0.000 0.340 176 H C -1.629 173.630 175.328 -0.114 0.000 1.014 176 H CA -1.392 54.564 56.048 -0.152 0.000 1.341 176 H CB 2.506 32.205 29.762 -0.106 0.000 1.739 176 H HN 0.079 8.230 8.280 -0.215 0.000 0.506 177 P HA 0.000 4.421 4.420 0.002 0.000 0.000 177 P CA 0.000 63.115 63.100 0.026 0.000 0.000 177 P CB 0.000 31.707 31.700 0.012 0.000 0.000