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 1a1j_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSADL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHL 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 103 R HA 0.000 4.340 4.340 0.000 0.000 0.208 103 R C 0.000 176.281 176.300 -0.031 0.000 0.893 103 R CA 0.000 56.115 56.100 0.025 0.000 0.921 103 R CB 0.000 30.300 30.300 0.001 0.000 0.687 104 P HA 0.078 4.498 4.420 0.000 0.000 0.255 104 P C -0.757 176.259 177.300 -0.472 0.000 1.248 104 P CA 0.365 63.256 63.100 -0.348 0.000 0.807 104 P CB 0.293 31.672 31.700 -0.535 0.000 1.150 105 Y N 0.545 120.890 120.300 0.074 0.000 2.587 105 Y HA 0.622 5.171 4.550 -0.001 0.000 0.328 105 Y C 0.562 176.545 175.900 0.139 0.000 0.980 105 Y CA -1.338 56.824 58.100 0.102 0.000 1.272 105 Y CB 0.634 39.166 38.460 0.120 0.000 1.094 105 Y HN -0.131 8.149 8.280 0.000 0.000 0.503 106 A N 1.337 124.279 122.820 0.202 0.000 2.295 106 A HA 0.513 4.832 4.320 -0.001 0.000 0.318 106 A C -0.448 177.253 177.584 0.195 0.000 1.134 106 A CA -0.707 51.429 52.037 0.166 0.000 0.827 106 A CB 0.623 19.671 19.000 0.079 0.000 1.136 106 A HN 0.865 9.015 8.150 0.000 0.000 0.493 107 C N 3.661 123.084 119.300 0.205 0.000 2.627 107 C HA 0.422 4.881 4.460 -0.001 0.000 0.404 107 C C -0.502 174.563 174.990 0.125 0.000 1.340 107 C CA -0.944 58.211 59.018 0.229 0.000 1.758 107 C CB -0.061 27.878 27.740 0.332 0.000 2.501 107 C HN 0.698 8.928 8.230 0.000 0.000 0.588 108 P HA 0.000 4.420 4.420 0.000 0.000 0.241 108 P C 0.363 177.663 177.300 -0.001 0.000 1.191 108 P CA 0.461 63.588 63.100 0.045 0.000 0.771 108 P CB -0.089 31.639 31.700 0.047 0.000 0.929 109 V N 2.246 122.133 119.914 -0.046 0.000 2.673 109 V HA -0.067 4.052 4.120 -0.001 0.000 0.303 109 V C 2.046 178.087 176.094 -0.087 0.000 1.046 109 V CA 0.418 62.633 62.300 -0.141 0.000 1.126 109 V CB 0.213 31.772 31.823 -0.439 0.000 0.934 109 V HN 0.119 8.309 8.190 0.000 0.000 0.487 110 E N 2.939 123.099 120.200 -0.067 0.000 2.049 110 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 110 E C 2.132 178.717 176.600 -0.025 0.000 1.007 110 E CA 1.865 58.245 56.400 -0.034 0.000 0.809 110 E CB -0.145 29.540 29.700 -0.026 0.000 0.749 110 E HN 0.927 9.287 8.360 0.000 0.000 0.450 111 S N -0.170 115.509 115.700 -0.035 0.000 2.481 111 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 111 S C 1.137 175.750 174.600 0.021 0.000 0.996 111 S CA -0.040 58.158 58.200 -0.003 0.000 0.942 111 S CB -0.212 62.992 63.200 0.008 0.000 0.768 111 S HN 0.214 8.524 8.310 0.000 0.000 0.520 112 C N 2.301 121.606 119.300 0.009 0.000 2.330 112 C HA 0.552 5.011 4.460 -0.001 0.000 0.344 112 C C 0.383 175.417 174.990 0.074 0.000 1.273 112 C CA -0.659 58.410 59.018 0.085 0.000 1.879 112 C CB 0.389 28.226 27.740 0.161 0.000 2.376 112 C HN 0.444 8.674 8.230 0.000 0.000 0.534 113 D N 2.526 122.968 120.400 0.070 0.000 2.433 113 D HA 0.105 4.744 4.640 -0.001 0.000 0.211 113 D C 0.791 177.093 176.300 0.004 0.000 1.114 113 D CA 0.020 54.039 54.000 0.033 0.000 0.837 113 D CB 0.115 40.924 40.800 0.015 0.000 0.984 113 D HN 0.526 8.896 8.370 0.000 0.000 0.505 114 R N 1.256 121.759 120.500 0.006 0.000 2.756 114 R HA 0.233 4.572 4.340 -0.001 0.000 0.264 114 R C 0.545 176.760 176.300 -0.143 0.000 1.026 114 R CA 0.457 56.475 56.100 -0.137 0.000 1.121 114 R CB 0.817 30.974 30.300 -0.238 0.000 0.999 114 R HN 0.064 8.334 8.270 0.000 0.000 0.449 115 R N 1.247 121.555 120.500 -0.321 0.000 2.725 115 R HA 0.477 4.816 4.340 -0.001 0.000 0.277 115 R C -1.042 175.003 176.300 -0.425 0.000 0.987 115 R CA -0.675 55.316 56.100 -0.182 0.000 0.901 115 R CB 1.614 31.856 30.300 -0.098 0.000 1.207 115 R HN 0.326 8.596 8.270 0.000 0.000 0.463 116 F N -0.781 119.198 119.950 0.048 0.000 2.588 116 F HA 0.309 4.835 4.527 -0.001 0.000 0.314 116 F C 1.141 177.041 175.800 0.167 0.000 1.069 116 F CA -0.570 57.473 58.000 0.070 0.000 0.931 116 F CB 2.491 41.517 39.000 0.044 0.000 1.260 116 F HN 0.441 8.741 8.300 0.000 0.000 0.465 117 S N 0.472 116.360 115.700 0.312 0.000 2.362 117 S HA 0.075 4.544 4.470 -0.001 0.000 0.221 117 S C 0.563 175.358 174.600 0.325 0.000 1.032 117 S CA 0.756 59.112 58.200 0.260 0.000 0.973 117 S CB -0.026 63.266 63.200 0.153 0.000 0.849 117 S HN 0.415 8.725 8.310 0.000 0.000 0.465 118 R N 1.270 121.881 120.500 0.185 0.000 2.393 118 R HA 0.349 4.688 4.340 -0.001 0.000 0.310 118 R C 1.152 177.280 176.300 -0.288 0.000 0.968 118 R CA 0.093 56.179 56.100 -0.025 0.000 0.867 118 R CB 1.216 31.506 30.300 -0.017 0.000 1.124 118 R HN 0.294 8.564 8.270 0.000 0.000 0.450 119 S N 1.886 117.111 115.700 -0.792 0.000 2.400 119 S HA -0.240 4.230 4.470 -0.001 0.000 0.232 119 S C 1.990 176.354 174.600 -0.394 0.000 1.025 119 S CA 1.178 58.861 58.200 -0.862 0.000 0.993 119 S CB -0.195 62.414 63.200 -0.985 0.000 0.808 119 S HN 0.719 9.029 8.310 0.000 0.000 0.478 120 A N 2.119 124.772 122.820 -0.278 0.000 2.019 120 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 120 A C 1.799 179.255 177.584 -0.212 0.000 1.164 120 A CA 1.646 53.571 52.037 -0.186 0.000 0.644 120 A CB -0.732 18.195 19.000 -0.122 0.000 0.805 120 A HN 0.501 8.651 8.150 0.000 0.000 0.449 121 D N -0.776 119.467 120.400 -0.261 0.000 2.224 121 D HA -0.059 4.581 4.640 -0.001 0.000 0.205 121 D C 1.704 177.480 176.300 -0.873 0.000 0.965 121 D CA 0.761 54.522 54.000 -0.399 0.000 0.852 121 D CB -0.194 40.498 40.800 -0.180 0.000 0.947 121 D HN 0.401 8.771 8.370 0.000 0.000 0.494 122 L N 0.321 121.097 121.223 -0.744 0.000 2.131 122 L HA -0.017 4.322 4.340 -0.001 0.000 0.206 122 L C 1.966 178.689 176.870 -0.247 0.000 1.087 122 L CA 1.537 56.009 54.840 -0.613 0.000 0.767 122 L CB -0.791 41.157 42.059 -0.184 0.000 0.917 122 L HN -0.117 8.113 8.230 0.000 0.000 0.441 123 T N -0.257 114.178 114.554 -0.198 0.000 2.759 123 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 123 T C 2.007 176.653 174.700 -0.091 0.000 1.042 123 T CA 1.727 63.764 62.100 -0.106 0.000 1.140 123 T CB -0.212 68.598 68.868 -0.097 0.000 0.864 123 T HN 0.354 8.594 8.240 0.000 0.000 0.455 124 R N -0.338 120.084 120.500 -0.130 0.000 2.062 124 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 124 R C 2.423 178.685 176.300 -0.064 0.000 1.128 124 R CA 1.518 57.570 56.100 -0.079 0.000 0.960 124 R CB -0.322 29.929 30.300 -0.082 0.000 0.855 124 R HN 0.509 8.779 8.270 0.000 0.000 0.432 125 H N 0.372 119.305 119.070 -0.227 0.000 2.352 125 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 125 H C 1.794 177.083 175.328 -0.065 0.000 1.097 125 H CA 2.035 58.003 56.048 -0.134 0.000 1.311 125 H CB -0.233 29.398 29.762 -0.218 0.000 1.377 125 H HN 0.221 8.501 8.280 0.000 0.000 0.504 126 I N 0.807 121.312 120.570 -0.109 0.000 2.623 126 I HA -0.216 3.954 4.170 -0.001 0.000 0.261 126 I C 2.170 178.224 176.117 -0.105 0.000 1.204 126 I CA 1.166 62.438 61.300 -0.046 0.000 1.444 126 I CB -0.433 37.603 38.000 0.059 0.000 1.094 126 I HN 0.258 8.468 8.210 0.000 0.000 0.451 127 R N -0.322 120.101 120.500 -0.128 0.000 2.237 127 R HA -0.040 4.299 4.340 -0.001 0.000 0.219 127 R C 2.179 178.391 176.300 -0.148 0.000 1.080 127 R CA 1.010 57.055 56.100 -0.091 0.000 0.995 127 R CB -0.228 30.049 30.300 -0.039 0.000 0.875 127 R HN 0.409 8.679 8.270 0.000 0.000 0.462 128 I N -0.156 120.225 120.570 -0.316 0.000 2.315 128 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 128 I C 1.863 177.763 176.117 -0.362 0.000 1.117 128 I CA 1.177 62.243 61.300 -0.389 0.000 1.404 128 I CB -0.216 37.403 38.000 -0.635 0.000 1.071 128 I HN 0.259 8.469 8.210 0.000 0.000 0.419 129 H N -0.625 118.375 119.070 -0.116 0.000 2.431 129 H HA 0.004 4.559 4.556 -0.001 0.000 0.295 129 H C 2.458 177.761 175.328 -0.042 0.000 1.038 129 H CA 1.868 57.877 56.048 -0.066 0.000 1.360 129 H CB -0.409 29.318 29.762 -0.058 0.000 1.433 129 H HN 0.363 8.643 8.280 0.000 0.000 0.536 130 T N -2.116 112.472 114.554 0.056 0.000 3.043 130 T HA 0.139 4.488 4.350 -0.001 0.000 0.263 130 T C 1.786 176.486 174.700 -0.000 0.000 1.094 130 T CA 0.965 63.081 62.100 0.026 0.000 1.127 130 T CB -0.203 68.672 68.868 0.012 0.000 0.905 130 T HN 0.512 8.752 8.240 0.000 0.000 0.490 131 G N 1.146 109.934 108.800 -0.019 0.000 2.143 131 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 131 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 131 G C -0.187 174.697 174.900 -0.027 0.000 0.991 131 G CA 0.289 45.373 45.100 -0.025 0.000 0.689 131 G HN 0.896 9.186 8.290 0.000 0.000 0.522 132 Q N 0.241 120.025 119.800 -0.026 0.000 2.297 132 Q HA 0.439 4.779 4.340 -0.001 0.000 0.267 132 Q C -0.127 175.864 176.000 -0.015 0.000 1.006 132 Q CA 0.129 55.914 55.803 -0.030 0.000 0.896 132 Q CB 0.230 28.947 28.738 -0.035 0.000 1.186 132 Q HN 0.371 8.641 8.270 0.000 0.000 0.392 133 K N 5.866 126.251 120.400 -0.025 0.000 2.624 133 K HA 0.249 4.568 4.320 -0.001 0.000 0.200 133 K C -2.175 174.399 176.600 -0.044 0.000 1.036 133 K CA -1.614 54.682 56.287 0.015 0.000 1.029 133 K CB 1.560 34.056 32.500 -0.006 0.000 1.317 133 K HN 0.444 8.694 8.250 0.000 0.000 0.555 134 P HA -0.084 4.336 4.420 0.000 0.000 0.230 134 P C -0.552 176.366 177.300 -0.637 0.000 1.158 134 P CA 0.763 63.576 63.100 -0.479 0.000 0.769 134 P CB 0.156 31.397 31.700 -0.766 0.000 0.807 135 F N -0.251 119.743 119.950 0.074 0.000 2.444 135 F HA 0.481 5.007 4.527 -0.001 0.000 0.342 135 F C 0.675 176.568 175.800 0.156 0.000 1.121 135 F CA -0.876 57.189 58.000 0.109 0.000 0.997 135 F CB 1.409 40.485 39.000 0.126 0.000 1.130 135 F HN -0.295 8.005 8.300 0.000 0.000 0.454 136 Q N 2.207 122.161 119.800 0.256 0.000 2.342 136 Q HA 0.478 4.818 4.340 -0.001 0.000 0.267 136 Q C -1.243 174.903 176.000 0.243 0.000 1.038 136 Q CA -0.838 55.090 55.803 0.208 0.000 0.832 136 Q CB 2.215 31.006 28.738 0.089 0.000 1.323 136 Q HN 0.891 9.161 8.270 0.000 0.000 0.448 137 C N 4.841 124.307 119.300 0.276 0.000 2.373 137 C HA 0.285 4.744 4.460 -0.001 0.000 0.354 137 C C 1.744 176.822 174.990 0.146 0.000 1.249 137 C CA -0.302 58.885 59.018 0.282 0.000 1.784 137 C CB -0.280 27.743 27.740 0.471 0.000 2.408 137 C HN 1.108 9.338 8.230 0.000 0.000 0.542 138 R N 4.182 124.742 120.500 0.100 0.000 2.152 138 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 138 R C 1.352 177.653 176.300 0.001 0.000 1.117 138 R CA 1.679 57.806 56.100 0.045 0.000 0.981 138 R CB -0.034 30.288 30.300 0.037 0.000 0.870 138 R HN 0.800 9.070 8.270 0.000 0.000 0.451 139 I N 0.927 121.471 120.570 -0.043 0.000 2.206 139 I HA -0.185 3.984 4.170 -0.001 0.000 0.239 139 I C 2.421 178.466 176.117 -0.121 0.000 1.078 139 I CA 1.077 62.280 61.300 -0.162 0.000 1.367 139 I CB -1.195 36.529 38.000 -0.461 0.000 1.078 139 I HN 0.439 8.649 8.210 0.000 0.000 0.413 140 C N -0.378 118.895 119.300 -0.045 0.000 2.974 140 C HA 0.358 4.817 4.460 -0.001 0.000 0.282 140 C C 1.432 176.468 174.990 0.078 0.000 1.292 140 C CA -0.413 58.643 59.018 0.065 0.000 1.710 140 C CB 0.121 28.002 27.740 0.235 0.000 2.036 140 C HN 0.541 8.771 8.230 0.000 0.000 0.629 141 M N -0.435 119.204 119.600 0.064 0.000 2.875 141 M HA -0.189 4.291 4.480 -0.001 0.000 0.178 141 M C 0.426 176.731 176.300 0.008 0.000 0.644 141 M CA 1.273 56.596 55.300 0.039 0.000 0.665 141 M CB -2.490 30.118 32.600 0.015 0.000 2.406 141 M HN 0.830 9.120 8.290 0.000 0.000 0.333 142 R N 1.823 122.327 120.500 0.007 0.000 2.543 142 R HA 0.305 4.644 4.340 -0.001 0.000 0.277 142 R C -0.062 176.051 176.300 -0.312 0.000 1.074 142 R CA 0.134 56.123 56.100 -0.185 0.000 1.076 142 R CB 0.565 30.696 30.300 -0.283 0.000 0.993 142 R HN 0.417 8.687 8.270 0.000 0.000 0.459 143 N N 2.256 120.706 118.700 -0.417 0.000 2.487 143 N HA 0.344 5.084 4.740 -0.001 0.000 0.292 143 N C -1.452 173.678 175.510 -0.633 0.000 1.108 143 N CA -0.225 52.636 53.050 -0.315 0.000 0.956 143 N CB 0.999 39.394 38.487 -0.155 0.000 1.176 143 N HN 0.292 8.672 8.380 0.000 0.000 0.484 144 F N -0.734 119.265 119.950 0.081 0.000 2.576 144 F HA 0.281 4.807 4.527 -0.001 0.000 0.313 144 F C 1.320 177.248 175.800 0.214 0.000 1.078 144 F CA -0.883 57.186 58.000 0.114 0.000 0.921 144 F CB 1.857 40.923 39.000 0.111 0.000 1.232 144 F HN 0.530 8.830 8.300 0.000 0.000 0.459 145 S N 0.858 116.776 115.700 0.363 0.000 2.428 145 S HA 0.162 4.631 4.470 -0.001 0.000 0.230 145 S C 0.552 175.374 174.600 0.371 0.000 1.014 145 S CA 0.415 58.792 58.200 0.297 0.000 0.957 145 S CB -0.076 63.231 63.200 0.178 0.000 0.784 145 S HN 0.624 8.934 8.310 0.000 0.000 0.499 146 R N 0.749 121.392 120.500 0.238 0.000 2.628 146 R HA 0.425 4.765 4.340 -0.001 0.000 0.288 146 R C 0.949 176.883 176.300 -0.609 0.000 0.980 146 R CA 0.240 56.228 56.100 -0.187 0.000 0.891 146 R CB 1.738 31.867 30.300 -0.285 0.000 1.188 146 R HN 0.302 8.572 8.270 0.000 0.000 0.450 147 S N 0.768 115.652 115.700 -1.360 0.000 2.399 147 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 147 S C 1.344 175.647 174.600 -0.495 0.000 1.022 147 S CA 1.628 59.146 58.200 -1.136 0.000 0.983 147 S CB -0.174 62.356 63.200 -1.116 0.000 0.803 147 S HN 0.788 9.098 8.310 0.000 0.000 0.480 148 D N 1.111 121.244 120.400 -0.445 0.000 2.149 148 D HA -0.186 4.454 4.640 -0.001 0.000 0.201 148 D C 1.529 177.724 176.300 -0.176 0.000 0.972 148 D CA 1.250 55.077 54.000 -0.288 0.000 0.835 148 D CB -0.886 39.733 40.800 -0.302 0.000 0.966 148 D HN 0.470 8.840 8.370 0.000 0.000 0.476 149 H N -0.112 118.835 119.070 -0.204 0.000 2.502 149 H HA 0.094 4.649 4.556 -0.001 0.000 0.283 149 H C 2.042 177.120 175.328 -0.416 0.000 1.015 149 H CA 0.359 56.272 56.048 -0.224 0.000 1.298 149 H CB -0.119 29.557 29.762 -0.144 0.000 1.411 149 H HN 0.190 8.470 8.280 0.000 0.000 0.556 150 L N 0.423 121.471 121.223 -0.292 0.000 2.072 150 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 150 L C 2.046 178.821 176.870 -0.158 0.000 1.079 150 L CA 1.613 56.238 54.840 -0.359 0.000 0.752 150 L CB -0.800 41.206 42.059 -0.089 0.000 0.906 150 L HN 0.032 8.262 8.230 0.000 0.000 0.436 151 T N -0.721 113.768 114.554 -0.109 0.000 2.720 151 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 151 T C 1.739 176.426 174.700 -0.022 0.000 1.037 151 T CA 2.131 64.204 62.100 -0.044 0.000 1.144 151 T CB -0.694 68.148 68.868 -0.043 0.000 0.864 151 T HN 0.702 8.942 8.240 0.000 0.000 0.444 152 T N -0.305 114.233 114.554 -0.025 0.000 2.985 152 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 152 T C 1.782 176.459 174.700 -0.040 0.000 1.076 152 T CA 1.399 63.496 62.100 -0.004 0.000 1.135 152 T CB -0.502 68.381 68.868 0.026 0.000 0.890 152 T HN 0.571 8.811 8.240 0.000 0.000 0.480 153 H N 1.544 120.497 119.070 -0.194 0.000 2.357 153 H HA 0.164 4.720 4.556 -0.001 0.000 0.301 153 H C 1.881 177.166 175.328 -0.071 0.000 1.082 153 H CA 1.488 57.414 56.048 -0.203 0.000 1.342 153 H CB -0.640 28.832 29.762 -0.484 0.000 1.389 153 H HN 0.385 8.665 8.280 0.000 0.000 0.511 154 I N 0.371 120.902 120.570 -0.065 0.000 2.567 154 I HA -0.216 3.954 4.170 -0.001 0.000 0.257 154 I C 2.094 178.200 176.117 -0.019 0.000 1.184 154 I CA 1.018 62.351 61.300 0.055 0.000 1.451 154 I CB -0.281 37.786 38.000 0.112 0.000 1.089 154 I HN 0.318 8.528 8.210 0.000 0.000 0.441 155 R N 0.314 120.770 120.500 -0.074 0.000 2.235 155 R HA -0.079 4.261 4.340 -0.001 0.000 0.213 155 R C 2.255 178.487 176.300 -0.113 0.000 1.059 155 R CA 1.646 57.712 56.100 -0.056 0.000 0.997 155 R CB -0.398 29.891 30.300 -0.018 0.000 0.884 155 R HN 0.492 8.762 8.270 0.000 0.000 0.462 156 T N -2.103 112.299 114.554 -0.254 0.000 3.072 156 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 156 T C 1.441 175.932 174.700 -0.348 0.000 1.127 156 T CA 0.831 62.741 62.100 -0.317 0.000 1.107 156 T CB -0.100 68.505 68.868 -0.438 0.000 0.910 156 T HN 0.279 8.519 8.240 0.000 0.000 0.513 157 H N 1.432 120.420 119.070 -0.137 0.000 2.406 157 H HA 0.127 4.683 4.556 -0.001 0.000 0.304 157 H C 2.814 178.110 175.328 -0.053 0.000 1.042 157 H CA 1.897 57.895 56.048 -0.084 0.000 1.360 157 H CB -0.390 29.328 29.762 -0.074 0.000 1.448 157 H HN 0.616 8.896 8.280 0.000 0.000 0.553 158 T N -2.183 112.416 114.554 0.075 0.000 3.043 158 T HA 0.136 4.485 4.350 -0.001 0.000 0.263 158 T C 1.794 176.492 174.700 -0.003 0.000 1.094 158 T CA 0.942 63.060 62.100 0.030 0.000 1.127 158 T CB -0.173 68.707 68.868 0.020 0.000 0.905 158 T HN 0.518 8.758 8.240 0.000 0.000 0.490 159 G N 1.435 110.223 108.800 -0.022 0.000 2.148 159 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 159 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 159 G C -0.168 174.709 174.900 -0.039 0.000 0.981 159 G CA 0.300 45.379 45.100 -0.036 0.000 0.670 159 G HN 0.855 9.145 8.290 0.000 0.000 0.528 160 E N 0.650 120.831 120.200 -0.032 0.000 2.376 160 E HA 0.405 4.754 4.350 -0.001 0.000 0.266 160 E C -0.061 176.517 176.600 -0.037 0.000 1.009 160 E CA 0.095 56.471 56.400 -0.040 0.000 0.902 160 E CB 0.166 29.844 29.700 -0.036 0.000 0.972 160 E HN 0.342 8.702 8.360 0.000 0.000 0.439 161 K N 5.698 126.063 120.400 -0.059 0.000 2.675 161 K HA 0.226 4.545 4.320 -0.001 0.000 0.224 161 K C -2.237 174.294 176.600 -0.114 0.000 1.003 161 K CA -1.512 54.752 56.287 -0.038 0.000 1.034 161 K CB 1.784 34.254 32.500 -0.051 0.000 1.218 161 K HN 0.315 8.565 8.250 0.000 0.000 0.507 162 P HA -0.011 4.409 4.420 0.000 0.000 0.236 162 P C -0.576 176.325 177.300 -0.665 0.000 1.177 162 P CA 0.464 63.227 63.100 -0.562 0.000 0.773 162 P CB 0.195 31.353 31.700 -0.903 0.000 0.878 163 F N 0.447 120.440 119.950 0.072 0.000 2.325 163 F HA 0.585 5.112 4.527 -0.000 0.000 0.369 163 F C 0.580 176.484 175.800 0.173 0.000 1.095 163 F CA -1.480 56.588 58.000 0.112 0.000 1.082 163 F CB 0.650 39.724 39.000 0.123 0.000 1.289 163 F HN -0.208 8.092 8.300 0.000 0.000 0.462 164 A N 2.008 124.972 122.820 0.240 0.000 2.301 164 A HA 0.481 4.800 4.320 -0.001 0.000 0.312 164 A C -0.248 177.478 177.584 0.237 0.000 1.182 164 A CA -0.746 51.410 52.037 0.197 0.000 0.826 164 A CB 0.611 19.661 19.000 0.083 0.000 1.134 164 A HN 0.936 9.086 8.150 0.000 0.000 0.501 165 C N 2.398 121.872 119.300 0.290 0.000 2.634 165 C HA 0.091 4.551 4.460 -0.001 0.000 0.418 165 C C 1.255 176.350 174.990 0.175 0.000 1.373 165 C CA -0.027 59.177 59.018 0.311 0.000 1.756 165 C CB -1.002 27.042 27.740 0.507 0.000 2.589 165 C HN 0.898 9.128 8.230 0.000 0.000 0.602 166 D N 3.069 123.547 120.400 0.130 0.000 2.263 166 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 166 D C 1.821 178.122 176.300 0.002 0.000 0.971 166 D CA 1.396 55.432 54.000 0.060 0.000 0.867 166 D CB 0.189 41.017 40.800 0.048 0.000 0.929 166 D HN 0.608 8.978 8.370 0.000 0.000 0.492 167 I N 0.206 120.744 120.570 -0.054 0.000 2.512 167 I HA -0.095 4.074 4.170 -0.001 0.000 0.247 167 I C 2.534 178.553 176.117 -0.164 0.000 1.094 167 I CA 0.736 61.908 61.300 -0.213 0.000 1.427 167 I CB -1.089 36.540 38.000 -0.618 0.000 1.149 167 I HN 0.154 8.364 8.210 0.000 0.000 0.438 168 C N -0.499 118.754 119.300 -0.080 0.000 3.019 168 C HA 0.621 5.080 4.460 -0.001 0.000 0.295 168 C C 1.770 176.803 174.990 0.072 0.000 1.256 168 C CA 0.185 59.227 59.018 0.041 0.000 1.706 168 C CB 0.031 27.884 27.740 0.189 0.000 2.153 168 C HN 0.691 8.921 8.230 0.000 0.000 0.618 169 G N 1.259 110.116 108.800 0.094 0.000 2.157 169 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 169 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 169 G C 0.193 175.109 174.900 0.027 0.000 0.979 169 G CA 0.319 45.456 45.100 0.062 0.000 0.650 169 G HN 0.937 9.227 8.290 0.000 0.000 0.529 170 R N 0.940 121.453 120.500 0.022 0.000 2.489 170 R HA 0.391 4.730 4.340 -0.001 0.000 0.287 170 R C 0.407 176.531 176.300 -0.292 0.000 1.053 170 R CA 0.122 56.112 56.100 -0.184 0.000 1.036 170 R CB 0.259 30.374 30.300 -0.309 0.000 0.966 170 R HN 0.307 8.577 8.270 0.000 0.000 0.432 171 K N 3.574 123.727 120.400 -0.411 0.000 2.118 171 K HA 0.307 4.627 4.320 -0.001 0.000 0.267 171 K C -0.973 175.219 176.600 -0.680 0.000 0.991 171 K CA -0.215 55.876 56.287 -0.327 0.000 0.916 171 K CB 0.961 33.356 32.500 -0.175 0.000 1.041 171 K HN 0.323 8.573 8.250 0.000 0.000 0.455 172 F N -0.640 119.339 119.950 0.048 0.000 2.588 172 F HA 0.309 4.835 4.527 -0.001 0.000 0.310 172 F C 0.806 176.712 175.800 0.176 0.000 1.082 172 F CA -0.918 57.131 58.000 0.081 0.000 0.929 172 F CB 1.740 40.787 39.000 0.079 0.000 1.254 172 F HN 0.590 8.890 8.300 0.000 0.000 0.455 173 A N 1.968 124.964 122.820 0.294 0.000 1.968 173 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 173 A C 0.802 178.614 177.584 0.379 0.000 1.169 173 A CA 0.947 53.126 52.037 0.237 0.000 0.638 173 A CB -0.141 18.927 19.000 0.113 0.000 0.812 173 A HN 0.676 8.826 8.150 0.000 0.000 0.446 174 R N -0.941 119.737 120.500 0.296 0.000 2.803 174 R HA 0.384 4.723 4.340 -0.001 0.000 0.276 174 R C 1.002 177.112 176.300 -0.318 0.000 0.978 174 R CA 0.276 56.409 56.100 0.055 0.000 0.939 174 R CB 1.377 31.670 30.300 -0.012 0.000 1.179 174 R HN 0.295 8.565 8.270 0.000 0.000 0.472 175 S N 0.266 115.365 115.700 -1.003 0.000 2.419 175 S HA -0.195 4.275 4.470 -0.001 0.000 0.233 175 S C 1.292 175.631 174.600 -0.435 0.000 1.016 175 S CA 1.597 59.184 58.200 -1.023 0.000 0.974 175 S CB -0.288 62.274 63.200 -1.064 0.000 0.786 175 S HN 0.811 9.121 8.310 0.000 0.000 0.492 176 D N 1.553 121.769 120.400 -0.306 0.000 2.224 176 D HA -0.151 4.488 4.640 -0.001 0.000 0.205 176 D C 1.541 177.717 176.300 -0.207 0.000 0.965 176 D CA 0.984 54.862 54.000 -0.202 0.000 0.852 176 D CB -0.361 40.357 40.800 -0.136 0.000 0.947 176 D HN 0.639 9.009 8.370 0.000 0.000 0.494 177 E N 0.700 120.768 120.200 -0.220 0.000 2.072 177 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 177 E C 2.382 178.562 176.600 -0.700 0.000 0.982 177 E CA 0.295 56.522 56.400 -0.288 0.000 0.803 177 E CB -0.079 29.575 29.700 -0.077 0.000 0.755 177 E HN 0.200 8.560 8.360 0.000 0.000 0.453 178 R N 1.882 121.964 120.500 -0.697 0.000 2.096 178 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 178 R C 2.279 178.364 176.300 -0.358 0.000 1.127 178 R CA 1.573 57.218 56.100 -0.758 0.000 0.968 178 R CB -0.026 30.189 30.300 -0.142 0.000 0.861 178 R HN -0.029 8.241 8.270 0.000 0.000 0.440 179 K N 0.524 120.772 120.400 -0.254 0.000 2.057 179 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 179 K C 2.235 178.744 176.600 -0.152 0.000 1.049 179 K CA 1.558 57.752 56.287 -0.156 0.000 0.931 179 K CB -0.157 32.261 32.500 -0.137 0.000 0.714 179 K HN 0.107 8.357 8.250 0.000 0.000 0.440 180 R N -0.463 119.926 120.500 -0.184 0.000 2.148 180 R HA -0.184 4.156 4.340 -0.001 0.000 0.227 180 R C 2.223 178.435 176.300 -0.147 0.000 1.103 180 R CA 1.794 57.807 56.100 -0.145 0.000 0.983 180 R CB -0.204 30.019 30.300 -0.129 0.000 0.874 180 R HN 0.427 8.697 8.270 0.000 0.000 0.451 181 H N -0.667 118.218 119.070 -0.308 0.000 2.355 181 H HA 0.051 4.607 4.556 -0.001 0.000 0.303 181 H C 1.563 176.804 175.328 -0.146 0.000 1.061 181 H CA 2.119 58.023 56.048 -0.241 0.000 1.368 181 H CB -0.145 29.379 29.762 -0.398 0.000 1.412 181 H HN 0.036 8.316 8.280 0.000 0.000 0.523 182 T N 1.464 115.912 114.554 -0.177 0.000 2.721 182 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 182 T C 1.708 176.338 174.700 -0.117 0.000 1.038 182 T CA 1.943 64.017 62.100 -0.043 0.000 1.145 182 T CB -0.279 68.635 68.868 0.078 0.000 0.858 182 T HN 0.654 8.894 8.240 0.000 0.000 0.459 183 K N 2.124 122.430 120.400 -0.156 0.000 2.360 183 K HA -0.015 4.304 4.320 -0.001 0.000 0.201 183 K C 2.189 178.682 176.600 -0.177 0.000 1.046 183 K CA 1.189 57.401 56.287 -0.124 0.000 0.945 183 K CB -0.839 31.602 32.500 -0.099 0.000 0.750 183 K HN 0.610 8.860 8.250 0.000 0.000 0.464 184 I N -1.722 118.641 120.570 -0.344 0.000 3.111 184 I HA -0.059 4.111 4.170 -0.001 0.000 0.272 184 I C 1.060 176.974 176.117 -0.338 0.000 1.268 184 I CA 0.565 61.654 61.300 -0.351 0.000 1.467 184 I CB -0.419 37.332 38.000 -0.415 0.000 1.087 184 I HN 0.111 8.321 8.210 0.000 0.000 0.467 185 H N 1.658 120.651 119.070 -0.128 0.000 2.547 185 H HA 0.345 4.901 4.556 -0.001 0.000 0.266 185 H C 1.008 176.309 175.328 -0.046 0.000 0.988 185 H CA 0.193 56.199 56.048 -0.071 0.000 1.147 185 H CB 0.100 29.828 29.762 -0.057 0.000 1.365 185 H HN 0.368 8.648 8.280 0.000 0.000 0.589 186 L N 0.000 121.238 121.223 0.025 0.000 2.949 186 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 186 L CA 0.000 54.847 54.840 0.012 0.000 0.813 186 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 186 L HN 0.000 8.230 8.230 0.000 0.000 0.502