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 1p4q_1_B DATA FIRST_RESID 101 DATA SEQUENCE MGSGAHTADP EKRKLIQQQL VLLLHAHKCQ RREQANGEVR QCNLPHCRTM DATA SEQUENCE KNVLNHMTHc QSGKSCQVAH cASSRQIISH WKNcTRHDcP VCLPLKNAGD DATA SEQUENCE K 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 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 101 M C 0.000 176.296 176.300 -0.007 0.000 1.140 101 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 101 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 102 G N 1.454 110.253 108.800 -0.001 0.000 3.067 102 G HA2 0.083 4.042 3.960 -0.001 0.000 0.686 102 G HA3 0.083 4.036 3.960 -0.011 0.000 0.686 102 G C -1.608 173.292 174.900 0.000 0.000 1.119 102 G CA -0.405 44.693 45.100 -0.003 0.000 0.790 102 G HN 0.440 8.733 8.290 0.004 0.000 0.605 103 S N 0.636 116.337 115.700 0.001 0.000 2.704 103 S HA 0.129 4.594 4.470 -0.009 0.000 0.296 103 S C -0.895 173.651 174.600 -0.091 0.000 1.138 103 S CA 0.033 58.230 58.200 -0.004 0.000 0.875 103 S CB 1.629 64.897 63.200 0.113 0.000 1.151 103 S HN 0.048 8.357 8.310 -0.001 0.000 0.500 104 G N -0.566 108.077 108.800 -0.262 0.000 2.244 104 G HA2 -0.201 3.597 3.960 -0.270 0.000 0.163 104 G HA3 -0.201 3.672 3.960 -0.144 0.000 0.163 104 G C -1.335 173.385 174.900 -0.299 0.000 1.064 104 G CA -0.222 44.721 45.100 -0.262 0.000 0.757 104 G HN 0.236 8.254 8.290 -0.452 0.000 0.484 105 A N -0.903 121.618 122.820 -0.499 0.000 2.883 105 A HA 0.209 4.401 4.320 -0.213 0.000 0.238 105 A C -1.232 176.208 177.584 -0.238 0.000 1.307 105 A CA 0.050 51.918 52.037 -0.282 0.000 1.267 105 A CB 0.410 19.326 19.000 -0.140 0.000 1.294 105 A HN -0.487 7.120 8.150 -0.904 0.000 0.834 106 H N -1.279 117.790 119.070 -0.001 0.000 2.497 106 H HA 0.048 4.601 4.556 -0.004 0.000 0.282 106 H C 0.730 176.062 175.328 0.007 0.000 1.003 106 H CA 1.569 57.617 56.048 0.000 0.000 1.307 106 H CB 0.412 30.174 29.762 0.001 0.000 1.437 106 H HN 0.023 7.996 8.280 -0.511 0.000 0.544 107 T N 0.741 115.345 114.554 0.084 0.000 3.081 107 T HA -0.040 4.352 4.350 0.071 0.000 0.250 107 T C -0.825 173.895 174.700 0.033 0.000 1.100 107 T CA -0.219 61.916 62.100 0.059 0.000 1.038 107 T CB 0.568 69.465 68.868 0.048 0.000 0.962 107 T HN -0.312 7.949 8.240 0.036 0.000 0.516 108 A N -0.072 122.756 122.820 0.014 0.000 6.500 108 A HA -0.234 4.084 4.320 -0.004 0.000 0.250 108 A C -0.888 176.701 177.584 0.007 0.000 2.143 108 A CA 1.052 53.094 52.037 0.010 0.000 0.705 108 A CB -0.078 18.939 19.000 0.028 0.000 1.015 108 A HN -0.378 7.720 8.150 -0.001 0.052 0.374 109 D N -0.585 119.821 120.400 0.009 0.000 2.385 109 D HA 0.340 4.983 4.640 0.005 0.000 0.254 109 D C -0.424 175.883 176.300 0.012 0.000 1.053 109 D CA -2.282 51.723 54.000 0.008 0.000 0.992 109 D CB 0.094 40.897 40.800 0.006 0.000 1.145 109 D HN -0.120 8.258 8.370 0.013 0.000 0.523 110 P HA -0.227 4.200 4.420 0.013 0.000 0.219 110 P C 0.970 178.276 177.300 0.011 0.000 1.150 110 P CA 1.880 64.987 63.100 0.011 0.000 0.814 110 P CB 0.337 32.043 31.700 0.010 0.000 0.787 111 E N -1.694 118.512 120.200 0.010 0.000 2.401 111 E HA -0.218 4.138 4.350 0.010 0.000 0.199 111 E C 1.422 178.029 176.600 0.012 0.000 1.023 111 E CA 2.518 58.924 56.400 0.010 0.000 0.859 111 E CB -0.927 28.779 29.700 0.009 0.000 0.780 111 E HN 0.681 9.022 8.360 0.009 0.025 0.523 112 K N -0.486 119.922 120.400 0.014 0.000 2.097 112 K HA -0.341 3.990 4.320 0.018 0.000 0.206 112 K C 1.711 178.315 176.600 0.007 0.000 1.049 112 K CA 3.051 59.348 56.287 0.016 0.000 0.933 112 K CB -0.565 31.949 32.500 0.023 0.000 0.717 112 K HN -0.303 7.758 8.250 0.014 0.198 0.442 113 R N -0.678 119.824 120.500 0.004 0.000 2.091 113 R HA -0.319 4.008 4.340 -0.022 0.000 0.238 113 R C 1.798 178.097 176.300 -0.002 0.000 1.136 113 R CA 3.084 59.179 56.100 -0.007 0.000 0.959 113 R CB -0.456 29.842 30.300 -0.003 0.000 0.856 113 R HN -0.360 7.901 8.270 0.007 0.013 0.437 114 K N -1.566 118.839 120.400 0.007 0.000 2.057 114 K HA -0.219 4.112 4.320 0.018 0.000 0.206 114 K C 2.475 179.083 176.600 0.012 0.000 1.050 114 K CA 3.287 59.582 56.287 0.013 0.000 0.935 114 K CB -0.306 32.203 32.500 0.013 0.000 0.715 114 K HN -0.462 7.689 8.250 0.008 0.104 0.439 115 L N -0.921 120.307 121.223 0.008 0.000 2.275 115 L HA -0.211 4.143 4.340 0.006 -0.011 0.215 115 L C 2.495 179.360 176.870 -0.007 0.000 1.119 115 L CA 2.645 57.487 54.840 0.004 0.000 0.790 115 L CB -0.295 41.769 42.059 0.007 0.000 0.919 115 L HN -0.028 8.123 8.230 0.008 0.084 0.443 116 I N 1.026 121.592 120.570 -0.008 0.000 2.142 116 I HA -0.598 3.553 4.170 -0.030 0.000 0.240 116 I C 1.677 177.793 176.117 -0.003 0.000 1.078 116 I CA 3.273 64.562 61.300 -0.019 0.000 1.343 116 I CB -0.555 37.422 38.000 -0.038 0.000 1.046 116 I HN 0.568 8.516 8.210 -0.004 0.259 0.405 117 Q N -1.450 118.369 119.800 0.032 0.000 2.030 117 Q HA -0.520 3.914 4.340 0.156 0.000 0.204 117 Q C 2.502 178.526 176.000 0.039 0.000 0.986 117 Q CA 3.686 59.540 55.803 0.085 0.000 0.843 117 Q CB -0.394 28.402 28.738 0.097 0.000 0.904 117 Q HN -0.508 7.776 8.270 0.024 0.000 0.420 118 Q N -0.669 119.142 119.800 0.018 0.000 2.084 118 Q HA -0.382 3.965 4.340 0.012 0.000 0.202 118 Q C 2.649 178.635 176.000 -0.024 0.000 0.978 118 Q CA 3.148 58.953 55.803 0.004 0.000 0.844 118 Q CB -0.145 28.598 28.738 0.008 0.000 0.898 118 Q HN -0.644 7.638 8.270 0.020 0.000 0.426 119 Q N 0.065 119.840 119.800 -0.042 0.000 2.050 119 Q HA -0.314 3.976 4.340 -0.083 0.000 0.202 119 Q C 2.503 178.429 176.000 -0.122 0.000 0.980 119 Q CA 2.465 58.216 55.803 -0.087 0.000 0.840 119 Q CB -0.555 28.120 28.738 -0.105 0.000 0.898 119 Q HN 0.741 8.853 8.270 -0.029 0.141 0.424 120 L N -0.797 120.342 121.223 -0.140 0.000 2.089 120 L HA -0.360 3.805 4.340 -0.291 0.000 0.213 120 L C 1.852 178.564 176.870 -0.263 0.000 1.079 120 L CA 3.236 57.910 54.840 -0.276 0.000 0.758 120 L CB -1.296 40.526 42.059 -0.394 0.000 0.891 120 L HN 0.847 8.891 8.230 -0.095 0.129 0.433 121 V N -1.910 117.916 119.914 -0.146 0.000 2.343 121 V HA -0.355 3.696 4.120 -0.116 0.000 0.247 121 V C 2.169 178.232 176.094 -0.052 0.000 1.051 121 V CA 4.409 66.656 62.300 -0.088 0.000 1.036 121 V CB -0.547 31.259 31.823 -0.029 0.000 0.654 121 V HN -0.804 7.209 8.190 -0.099 0.117 0.451 122 L N -0.676 120.508 121.223 -0.064 0.000 2.156 122 L HA -0.233 4.084 4.340 -0.039 0.000 0.208 122 L C 2.144 178.983 176.870 -0.051 0.000 1.095 122 L CA 2.811 57.615 54.840 -0.060 0.000 0.770 122 L CB -0.792 41.202 42.059 -0.108 0.000 0.914 122 L HN -0.249 7.836 8.230 -0.075 0.100 0.439 123 L N -1.539 119.624 121.223 -0.101 0.000 2.341 123 L HA -0.256 4.038 4.340 -0.077 0.000 0.214 123 L C 2.356 179.186 176.870 -0.068 0.000 1.115 123 L CA 2.702 57.482 54.840 -0.100 0.000 0.820 123 L CB 0.178 42.150 42.059 -0.144 0.000 0.944 123 L HN 0.589 8.515 8.230 -0.130 0.226 0.452 124 L N -0.463 120.693 121.223 -0.112 0.000 2.023 124 L HA -0.414 3.861 4.340 -0.109 0.000 0.205 124 L C 1.714 178.582 176.870 -0.002 0.000 1.073 124 L CA 3.508 58.279 54.840 -0.116 0.000 0.745 124 L CB -0.357 41.556 42.059 -0.243 0.000 0.900 124 L HN 0.604 8.497 8.230 -0.139 0.254 0.435 125 H N -0.274 118.756 119.070 -0.067 0.000 2.293 125 H HA -0.382 4.151 4.556 -0.039 0.000 0.300 125 H C 1.645 176.965 175.328 -0.012 0.000 1.082 125 H CA 4.182 60.208 56.048 -0.037 0.000 1.308 125 H CB 0.320 30.063 29.762 -0.031 0.000 1.375 125 H HN 0.548 8.773 8.280 0.106 0.118 0.495 126 A N -2.378 120.549 122.820 0.179 0.000 1.986 126 A HA -0.468 3.922 4.320 0.117 0.000 0.220 126 A C 1.285 178.886 177.584 0.028 0.000 1.171 126 A CA 3.125 55.218 52.037 0.094 0.000 0.640 126 A CB -0.956 18.082 19.000 0.064 0.000 0.811 126 A HN -0.102 8.091 8.150 0.245 0.104 0.451 127 H N -0.289 118.728 119.070 -0.089 0.000 2.253 127 H HA -0.354 4.161 4.556 -0.067 0.000 0.299 127 H C 2.263 177.529 175.328 -0.103 0.000 1.064 127 H CA 3.150 59.147 56.048 -0.086 0.000 1.264 127 H CB 0.200 29.910 29.762 -0.087 0.000 1.371 127 H HN -0.471 7.734 8.280 0.105 0.139 0.493 128 K N -1.993 118.362 120.400 -0.075 0.000 2.280 128 K HA -0.331 3.888 4.320 -0.168 0.000 0.202 128 K C 2.504 179.009 176.600 -0.158 0.000 1.047 128 K CA 2.971 59.156 56.287 -0.171 0.000 0.942 128 K CB -0.300 32.073 32.500 -0.211 0.000 0.739 128 K HN -0.551 7.646 8.250 -0.089 0.000 0.457 129 C N -0.463 118.699 119.300 -0.229 0.000 2.464 129 C HA -0.186 4.116 4.460 -0.263 0.000 0.278 129 C C 1.828 176.760 174.990 -0.097 0.000 1.375 129 C CA 2.531 61.391 59.018 -0.264 0.000 1.761 129 C CB -1.649 25.800 27.740 -0.485 0.000 1.944 129 C HN 0.703 8.637 8.230 -0.224 0.162 0.509 130 Q N 0.284 120.062 119.800 -0.037 0.000 2.354 130 Q HA -0.133 4.200 4.340 -0.012 0.000 0.203 130 Q C 1.954 177.960 176.000 0.011 0.000 0.933 130 Q CA 1.984 57.785 55.803 -0.003 0.000 0.901 130 Q CB -0.545 28.197 28.738 0.008 0.000 1.007 130 Q HN 0.302 8.327 8.270 -0.020 0.233 0.495 131 R N -1.080 119.435 120.500 0.025 0.000 2.280 131 R HA 0.001 4.359 4.340 0.029 0.000 0.195 131 R C 2.291 178.586 176.300 -0.008 0.000 0.935 131 R CA 1.430 57.545 56.100 0.024 0.000 1.033 131 R CB 0.056 30.386 30.300 0.051 0.000 0.964 131 R HN -0.224 7.930 8.270 0.025 0.131 0.489 132 R N -1.054 119.428 120.500 -0.029 0.000 2.276 132 R HA -0.232 4.090 4.340 -0.031 0.000 0.203 132 R C 0.186 176.474 176.300 -0.021 0.000 1.017 132 R CA 2.468 58.547 56.100 -0.034 0.000 1.010 132 R CB -0.127 30.141 30.300 -0.054 0.000 0.900 132 R HN -0.639 7.566 8.270 -0.040 0.042 0.469 133 E N -3.939 116.252 120.200 -0.016 0.000 2.132 133 E HA 0.068 4.586 4.350 -0.009 -0.173 0.193 133 E C 1.815 178.412 176.600 -0.005 0.000 0.951 133 E CA 0.877 57.272 56.400 -0.009 0.000 0.843 133 E CB 0.276 29.971 29.700 -0.008 0.000 0.807 133 E HN -0.185 8.113 8.360 -0.016 0.053 0.467 134 Q N 0.751 120.550 119.800 -0.002 0.000 2.291 134 Q HA -0.188 4.152 4.340 0.001 0.000 0.205 134 Q C 1.026 177.028 176.000 0.002 0.000 0.970 134 Q CA 2.136 57.940 55.803 0.001 0.000 0.876 134 Q CB -0.080 28.661 28.738 0.005 0.000 0.935 134 Q HN -0.481 7.788 8.270 -0.002 0.000 0.455 135 A N -2.551 120.269 122.820 0.000 0.000 2.275 135 A HA 0.092 4.414 4.320 0.002 0.000 0.212 135 A C 0.298 177.880 177.584 -0.003 0.000 1.201 135 A CA 0.893 52.930 52.037 -0.000 0.000 0.843 135 A CB -0.059 18.939 19.000 -0.003 0.000 0.873 135 A HN -0.462 7.649 8.150 -0.002 0.038 0.492 136 N N -3.267 115.431 118.700 -0.003 0.000 2.143 136 N HA 0.088 4.826 4.740 -0.003 0.000 0.222 136 N C 0.647 176.156 175.510 -0.002 0.000 1.264 136 N CA -0.251 52.797 53.050 -0.003 0.000 0.897 136 N CB 1.676 40.160 38.487 -0.006 0.000 1.092 136 N HN -0.565 7.621 8.380 -0.003 0.192 0.516 137 G N -0.830 107.969 108.800 -0.001 0.000 2.328 137 G HA2 -0.454 3.507 3.960 0.001 0.000 0.256 137 G HA3 -0.454 3.507 3.960 0.000 0.000 0.256 137 G C -0.836 174.064 174.900 -0.000 0.000 1.014 137 G CA 0.912 46.012 45.100 0.000 0.000 0.620 137 G HN -0.249 8.040 8.290 -0.001 0.000 0.530 138 E N -0.221 119.978 120.200 -0.001 0.000 2.299 138 E HA 0.407 4.757 4.350 -0.000 0.000 0.260 138 E C -1.425 175.174 176.600 -0.002 0.000 0.944 138 E CA -1.871 54.529 56.400 -0.001 0.000 0.815 138 E CB 3.010 32.710 29.700 -0.000 0.000 1.252 138 E HN -0.232 8.000 8.360 -0.002 0.126 0.418 139 V N -0.569 119.344 119.914 -0.000 0.000 2.864 139 V HA 0.153 4.271 4.120 -0.002 0.000 0.314 139 V C -0.399 175.696 176.094 0.002 0.000 1.073 139 V CA -0.867 61.433 62.300 0.000 0.000 0.956 139 V CB 1.703 33.526 31.823 0.002 0.000 1.023 139 V HN 0.229 8.420 8.190 0.001 0.000 0.435 140 R N 3.292 123.795 120.500 0.004 0.000 2.854 140 R HA 0.308 4.652 4.340 0.007 0.000 0.271 140 R C -0.972 175.337 176.300 0.014 0.000 0.994 140 R CA -1.448 54.657 56.100 0.007 0.000 0.945 140 R CB 1.968 32.271 30.300 0.005 0.000 1.194 140 R HN 0.280 8.551 8.270 0.002 0.000 0.476 141 Q N 1.387 121.196 119.800 0.016 0.000 2.300 141 Q HA -0.050 4.303 4.340 0.022 0.000 0.280 141 Q C -0.294 175.726 176.000 0.032 0.000 1.033 141 Q CA 0.165 55.981 55.803 0.021 0.000 0.903 141 Q CB 0.304 29.052 28.738 0.017 0.000 1.195 141 Q HN 0.055 8.333 8.270 0.013 0.000 0.386 142 C N 4.071 123.398 119.300 0.045 0.000 2.366 142 C HA 0.188 4.695 4.460 0.077 0.000 0.345 142 C C 0.548 175.571 174.990 0.056 0.000 1.209 142 C CA -0.759 58.303 59.018 0.073 0.000 2.050 142 C CB 0.077 27.887 27.740 0.116 0.000 2.359 142 C HN 0.241 8.495 8.230 0.041 0.000 0.527 143 N N 1.627 120.362 118.700 0.058 0.000 2.004 143 N HA -0.114 4.638 4.740 0.020 0.000 0.196 143 N C -0.514 174.999 175.510 0.004 0.000 1.064 143 N CA 1.854 54.919 53.050 0.025 0.000 0.855 143 N CB -0.051 38.449 38.487 0.020 0.000 1.056 143 N HN 0.203 8.635 8.380 0.087 0.000 0.423 144 L N -1.596 119.611 121.223 -0.026 0.000 2.313 144 L HA 0.485 4.808 4.340 -0.029 0.000 0.282 144 L C -1.158 175.713 176.870 0.002 0.000 1.092 144 L CA -1.593 53.222 54.840 -0.042 0.000 0.831 144 L CB -0.025 41.966 42.059 -0.114 0.000 1.159 144 L HN -0.370 7.834 8.230 -0.042 0.000 0.442 145 P HA -0.004 4.444 4.420 0.047 0.000 0.237 145 P C 0.636 177.992 177.300 0.094 0.000 1.178 145 P CA 1.173 64.302 63.100 0.050 0.000 0.766 145 P CB 0.002 31.724 31.700 0.036 0.000 0.876 146 H N 0.759 119.802 119.070 -0.044 0.000 2.456 146 H HA -0.178 4.359 4.556 -0.032 0.000 0.296 146 H C 1.210 176.519 175.328 -0.032 0.000 1.079 146 H CA 1.937 57.957 56.048 -0.046 0.000 1.322 146 H CB -0.246 29.472 29.762 -0.072 0.000 1.388 146 H HN 0.286 8.565 8.280 0.125 0.076 0.538 147 C N -3.682 115.627 119.300 0.014 0.000 2.422 147 C HA -0.119 4.328 4.460 -0.022 0.000 0.286 147 C C 1.781 176.775 174.990 0.006 0.000 1.412 147 C CA 0.290 59.324 59.018 0.027 0.000 1.786 147 C CB -1.526 26.336 27.740 0.204 0.000 1.835 147 C HN -0.547 7.680 8.230 0.038 0.026 0.533 148 R N 1.288 121.794 120.500 0.010 0.000 2.097 148 R HA -0.433 3.917 4.340 0.015 0.000 0.236 148 R C 2.026 178.314 176.300 -0.021 0.000 1.135 148 R CA 4.138 60.241 56.100 0.006 0.000 0.934 148 R CB -0.523 29.788 30.300 0.020 0.000 0.846 148 R HN -0.260 7.855 8.270 0.028 0.172 0.431 149 T N 0.841 115.364 114.554 -0.051 0.000 2.624 149 T HA -0.410 3.926 4.350 -0.023 0.000 0.268 149 T C 2.151 176.816 174.700 -0.058 0.000 1.041 149 T CA 4.031 66.096 62.100 -0.058 0.000 1.159 149 T CB -0.522 68.282 68.868 -0.107 0.000 0.863 149 T HN -0.506 7.699 8.240 -0.058 0.000 0.434 150 M N -0.083 119.458 119.600 -0.099 0.000 2.108 150 M HA -0.411 4.025 4.480 -0.074 0.000 0.261 150 M C 1.893 178.175 176.300 -0.031 0.000 1.066 150 M CA 1.624 56.880 55.300 -0.074 0.000 1.107 150 M CB -1.372 31.177 32.600 -0.085 0.000 1.356 150 M HN -0.433 7.769 8.290 -0.148 0.000 0.406 151 K N -1.570 118.818 120.400 -0.019 0.000 2.113 151 K HA -0.358 3.955 4.320 -0.011 0.000 0.208 151 K C 2.666 179.262 176.600 -0.007 0.000 1.047 151 K CA 4.071 60.352 56.287 -0.009 0.000 0.928 151 K CB -0.554 31.945 32.500 -0.001 0.000 0.716 151 K HN 0.162 8.321 8.250 -0.020 0.078 0.446 152 N N -1.828 116.869 118.700 -0.005 0.000 2.409 152 N HA -0.189 4.548 4.740 -0.005 0.000 0.179 152 N C 1.837 177.370 175.510 0.037 0.000 1.032 152 N CA 2.491 55.542 53.050 0.002 0.000 0.898 152 N CB 0.412 38.894 38.487 -0.009 0.000 0.971 152 N HN -0.438 7.809 8.380 -0.011 0.126 0.441 153 V N 1.393 121.331 119.914 0.040 0.000 2.331 153 V HA -0.377 3.839 4.120 0.160 0.000 0.242 153 V C 1.246 177.393 176.094 0.088 0.000 1.034 153 V CA 3.967 66.327 62.300 0.099 0.000 1.027 153 V CB 0.141 32.006 31.823 0.070 0.000 0.667 153 V HN -0.188 7.836 8.190 0.012 0.173 0.457 154 L N -1.242 119.987 121.223 0.010 0.000 2.129 154 L HA -0.470 3.836 4.340 -0.056 0.000 0.212 154 L C 2.001 178.855 176.870 -0.027 0.000 1.087 154 L CA 3.508 58.325 54.840 -0.038 0.000 0.757 154 L CB -0.393 41.621 42.059 -0.074 0.000 0.896 154 L HN 0.754 8.867 8.230 -0.005 0.113 0.434 155 N N -3.857 114.840 118.700 -0.006 0.000 2.250 155 N HA -0.285 4.435 4.740 -0.033 0.000 0.181 155 N C 1.456 176.956 175.510 -0.017 0.000 1.017 155 N CA 2.843 55.879 53.050 -0.024 0.000 0.866 155 N CB 0.271 38.736 38.487 -0.038 0.000 0.985 155 N HN -0.546 7.816 8.380 0.005 0.022 0.429 156 H N 0.792 119.831 119.070 -0.052 0.000 2.389 156 H HA -0.187 4.340 4.556 -0.048 0.000 0.299 156 H C 1.861 177.208 175.328 0.031 0.000 1.081 156 H CA 2.827 58.863 56.048 -0.020 0.000 1.345 156 H CB 0.111 29.867 29.762 -0.010 0.000 1.393 156 H HN -0.609 7.651 8.280 0.138 0.103 0.520 157 M N -3.131 116.354 119.600 -0.192 0.000 2.346 157 M HA -0.262 4.004 4.480 -0.358 0.000 0.263 157 M C 0.461 176.669 176.300 -0.152 0.000 1.064 157 M CA 3.460 58.629 55.300 -0.219 0.000 1.083 157 M CB 0.001 32.548 32.600 -0.088 0.000 1.399 157 M HN 0.450 8.528 8.290 -0.008 0.206 0.435 158 T N -4.266 110.245 114.554 -0.073 0.000 2.985 158 T HA -0.186 4.156 4.350 -0.012 0.000 0.266 158 T C 0.705 175.460 174.700 0.091 0.000 1.076 158 T CA 1.432 63.540 62.100 0.013 0.000 1.135 158 T CB 0.198 69.096 68.868 0.050 0.000 0.890 158 T HN -0.707 7.323 8.240 -0.065 0.170 0.480 159 H N -1.838 117.145 119.070 -0.145 0.000 2.575 159 H HA 0.126 4.640 4.556 -0.070 0.000 0.267 159 H C -0.490 174.729 175.328 -0.182 0.000 0.966 159 H CA -0.085 55.895 56.048 -0.113 0.000 1.165 159 H CB 0.709 30.449 29.762 -0.036 0.000 1.433 159 H HN -0.356 7.771 8.280 0.030 0.171 0.544 160 c N 1.445 119.903 118.600 -0.236 0.000 2.383 160 c HA -0.058 4.378 4.570 -0.223 0.000 0.350 160 c C -0.089 173.925 174.090 -0.126 0.000 1.173 160 c CA 0.532 56.691 56.329 -0.284 0.000 1.645 160 c CB -2.053 40.159 42.510 -0.496 0.000 2.221 160 c HN -0.124 7.766 8.230 -0.261 0.183 0.528 161 Q N 5.702 125.457 119.800 -0.076 0.000 2.319 161 Q HA 0.041 4.348 4.340 -0.055 0.000 0.202 161 Q C 0.568 176.549 176.000 -0.032 0.000 0.896 161 Q CA 1.144 56.915 55.803 -0.052 0.000 0.942 161 Q CB 0.365 29.073 28.738 -0.050 0.000 1.083 161 Q HN 0.676 8.908 8.270 -0.063 0.000 0.510 162 S N -1.673 114.013 115.700 -0.024 0.000 2.514 162 S HA 0.063 4.528 4.470 -0.008 0.000 0.223 162 S C 1.079 175.677 174.600 -0.003 0.000 1.046 162 S CA 0.119 58.315 58.200 -0.007 0.000 0.914 162 S CB 0.800 64.003 63.200 0.007 0.000 0.807 162 S HN -0.342 7.885 8.310 -0.032 0.064 0.497 163 G N 3.432 112.226 108.800 -0.010 0.000 4.297 163 G HA2 -0.609 3.345 3.960 -0.010 0.000 0.359 163 G HA3 -0.609 3.347 3.960 -0.006 0.000 0.359 163 G C 0.295 175.209 174.900 0.023 0.000 1.454 163 G CA 2.212 47.312 45.100 -0.001 0.000 1.272 163 G HN -0.425 7.849 8.290 -0.027 0.000 0.797 164 K N 2.769 123.182 120.400 0.021 0.000 2.486 164 K HA -0.108 4.234 4.320 0.036 0.000 0.194 164 K C 0.851 177.465 176.600 0.024 0.000 1.033 164 K CA 1.243 57.547 56.287 0.028 0.000 1.004 164 K CB 0.126 32.642 32.500 0.026 0.000 0.798 164 K HN -0.144 8.101 8.250 0.014 0.013 0.495 165 S N -2.267 113.445 115.700 0.019 0.000 2.523 165 S HA 0.017 4.493 4.470 0.011 0.000 0.217 165 S C -0.281 174.331 174.600 0.021 0.000 0.996 165 S CA -0.064 58.144 58.200 0.014 0.000 0.921 165 S CB 1.199 64.404 63.200 0.007 0.000 0.829 165 S HN -0.291 7.804 8.310 0.017 0.225 0.495 166 C N 1.889 121.212 119.300 0.037 0.000 2.534 166 C HA 0.111 4.605 4.460 0.057 0.000 0.385 166 C C -0.617 174.411 174.990 0.064 0.000 1.264 166 C CA 0.723 59.780 59.018 0.065 0.000 2.342 166 C CB 0.954 28.758 27.740 0.107 0.000 2.564 166 C HN -0.809 7.271 8.230 0.035 0.171 0.603 167 Q N 2.561 122.396 119.800 0.059 0.000 2.057 167 Q HA 0.062 4.424 4.340 0.038 0.000 0.216 167 Q C -0.928 175.075 176.000 0.005 0.000 0.788 167 Q CA -0.860 54.961 55.803 0.031 0.000 1.053 167 Q CB 0.827 29.570 28.738 0.008 0.000 1.210 167 Q HN 0.174 8.484 8.270 0.066 0.000 0.455 168 V N 3.109 123.035 119.914 0.020 0.000 2.493 168 V HA -0.196 3.862 4.120 -0.103 0.000 0.292 168 V C 0.679 176.677 176.094 -0.160 0.000 1.016 168 V CA 1.236 63.470 62.300 -0.111 0.000 1.097 168 V CB -0.322 31.315 31.823 -0.309 0.000 0.947 168 V HN -0.721 7.531 8.190 0.104 0.000 0.479 169 A N 8.295 131.004 122.820 -0.185 0.000 5.153 169 A HA -0.421 3.735 4.320 -0.274 0.000 0.367 169 A C -0.533 176.858 177.584 -0.320 0.000 1.537 169 A CA 2.753 54.634 52.037 -0.260 0.000 0.694 169 A CB -1.502 17.366 19.000 -0.219 0.000 1.545 169 A HN 0.543 8.597 8.150 -0.160 0.000 0.422 170 H N -1.923 117.124 119.070 -0.038 0.000 2.622 170 H HA 0.205 4.762 4.556 0.001 0.000 0.269 170 H C 1.741 177.088 175.328 0.032 0.000 0.977 170 H CA -0.358 55.687 56.048 -0.005 0.000 1.179 170 H CB 0.650 30.401 29.762 -0.019 0.000 1.458 170 H HN 0.056 8.310 8.280 -0.043 0.000 0.531 171 c N 2.051 120.741 118.600 0.150 0.000 2.284 171 c HA -0.495 4.244 4.570 0.282 0.000 0.269 171 c C 1.165 175.343 174.090 0.146 0.000 1.133 171 c CA 4.161 60.631 56.329 0.235 0.000 1.794 171 c CB -1.269 41.508 42.510 0.443 0.000 1.976 171 c HN 0.845 8.973 8.230 0.060 0.139 0.424 172 A N -1.800 121.089 122.820 0.115 0.000 1.978 172 A HA -0.249 4.298 4.320 0.075 -0.183 0.220 172 A C 2.211 179.845 177.584 0.083 0.000 1.170 172 A CA 3.050 55.136 52.037 0.083 0.000 0.636 172 A CB -0.576 18.463 19.000 0.065 0.000 0.810 172 A HN 0.597 8.812 8.150 0.109 0.000 0.448 173 S N -0.721 115.042 115.700 0.104 0.000 2.362 173 S HA -0.288 4.233 4.470 0.086 0.000 0.221 173 S C 2.431 177.077 174.600 0.076 0.000 1.032 173 S CA 3.058 61.320 58.200 0.104 0.000 0.973 173 S CB -0.078 63.221 63.200 0.166 0.000 0.849 173 S HN 0.019 8.270 8.310 0.118 0.130 0.465 174 S N 3.630 119.378 115.700 0.080 0.000 2.399 174 S HA -0.291 4.178 4.470 -0.001 0.000 0.231 174 S C 1.901 176.518 174.600 0.029 0.000 1.022 174 S CA 4.621 62.840 58.200 0.033 0.000 0.983 174 S CB 0.000 63.223 63.200 0.038 0.000 0.803 174 S HN 0.666 8.918 8.310 0.121 0.130 0.480 175 R N 0.721 121.250 120.500 0.048 0.000 2.080 175 R HA -0.172 4.183 4.340 0.025 0.000 0.222 175 R C 2.033 178.369 176.300 0.061 0.000 1.107 175 R CA 2.300 58.424 56.100 0.041 0.000 0.980 175 R CB -0.170 30.152 30.300 0.036 0.000 0.879 175 R HN 0.267 8.556 8.270 0.066 0.020 0.439 176 Q N 0.051 119.893 119.800 0.069 0.000 2.079 176 Q HA -0.251 4.140 4.340 0.084 0.000 0.200 176 Q C 2.360 178.426 176.000 0.111 0.000 0.974 176 Q CA 3.280 59.133 55.803 0.084 0.000 0.840 176 Q CB -0.031 28.752 28.738 0.075 0.000 0.898 176 Q HN 0.019 8.141 8.270 0.067 0.189 0.430 177 I N -0.274 120.350 120.570 0.090 0.000 2.072 177 I HA -0.535 3.699 4.170 0.106 0.000 0.235 177 I C 1.637 177.858 176.117 0.175 0.000 1.058 177 I CA 4.430 65.790 61.300 0.100 0.000 1.320 177 I CB -0.051 37.965 38.000 0.028 0.000 1.047 177 I HN 0.758 8.870 8.210 0.070 0.139 0.397 178 I N -1.541 119.091 120.570 0.104 0.000 2.381 178 I HA -0.518 3.742 4.170 0.149 0.000 0.255 178 I C 2.145 178.386 176.117 0.207 0.000 1.140 178 I CA 1.990 63.369 61.300 0.132 0.000 1.404 178 I CB -1.353 36.671 38.000 0.039 0.000 1.075 178 I HN -0.529 7.711 8.210 0.050 0.000 0.433 179 S N 0.196 115.998 115.700 0.169 0.000 2.343 179 S HA -0.400 4.142 4.470 0.121 0.000 0.219 179 S C 1.748 176.467 174.600 0.198 0.000 1.033 179 S CA 3.710 62.001 58.200 0.152 0.000 1.014 179 S CB -0.266 63.004 63.200 0.117 0.000 0.915 179 S HN -0.377 7.888 8.310 0.139 0.128 0.435 180 H N 3.301 122.454 119.070 0.138 0.000 2.265 180 H HA -0.374 4.237 4.556 0.092 0.000 0.295 180 H C 1.866 177.291 175.328 0.161 0.000 1.084 180 H CA 3.778 59.906 56.048 0.134 0.000 1.261 180 H CB 0.002 29.851 29.762 0.145 0.000 1.360 180 H HN -0.479 7.996 8.280 0.324 0.000 0.487 181 W N -3.796 117.660 121.300 0.259 0.000 2.359 181 W HA -0.065 4.661 4.660 0.110 0.000 0.275 181 W C 0.517 177.044 176.519 0.013 0.000 1.217 181 W CA 3.287 60.725 57.345 0.154 0.000 1.196 181 W CB 0.116 29.701 29.460 0.207 0.000 1.129 181 W HN -0.249 8.412 8.180 0.802 0.000 0.566 182 K N -3.253 117.283 120.400 0.226 0.000 2.099 182 K HA -0.114 4.303 4.320 0.163 0.000 0.203 182 K C 1.254 177.866 176.600 0.021 0.000 1.047 182 K CA 1.466 57.831 56.287 0.131 0.000 0.963 182 K CB 0.519 33.097 32.500 0.130 0.000 0.759 182 K HN -0.490 7.715 8.250 0.250 0.195 0.451 183 N N -1.788 116.905 118.700 -0.011 0.000 2.376 183 N HA -0.080 4.644 4.740 -0.027 0.000 0.177 183 N C -0.356 175.083 175.510 -0.119 0.000 1.024 183 N CA 1.174 54.198 53.050 -0.044 0.000 0.893 183 N CB 1.115 39.593 38.487 -0.014 0.000 0.980 183 N HN -0.031 8.360 8.380 0.018 0.000 0.439 184 c N 1.045 119.497 118.600 -0.246 0.000 2.611 184 c HA -0.191 4.225 4.570 -0.257 0.000 0.416 184 c C -1.539 172.381 174.090 -0.285 0.000 1.366 184 c CA 1.282 57.395 56.329 -0.360 0.000 1.761 184 c CB -0.909 41.123 42.510 -0.797 0.000 2.619 184 c HN 0.028 7.982 8.230 -0.263 0.118 0.606 185 T N 6.345 120.748 114.554 -0.252 0.000 3.486 185 T HA 0.096 4.280 4.350 -0.277 0.000 0.375 185 T C -1.855 172.582 174.700 -0.438 0.000 1.459 185 T CA 0.106 62.038 62.100 -0.280 0.000 1.151 185 T CB 1.016 69.757 68.868 -0.211 0.000 1.336 185 T HN 0.161 8.279 8.240 -0.203 0.000 0.477 186 R N 5.119 125.390 120.500 -0.381 0.000 3.868 186 R HA -0.368 3.813 4.340 -0.265 0.000 0.476 186 R C -1.293 174.751 176.300 -0.427 0.000 0.241 186 R CA 1.642 57.474 56.100 -0.446 0.000 1.496 186 R CB -1.381 28.566 30.300 -0.588 0.000 1.052 186 R HN 0.204 8.304 8.270 -0.283 0.000 0.541 187 H N -2.306 116.736 119.070 -0.047 0.000 1.452 187 H HA -0.165 4.375 4.556 -0.027 0.000 0.090 187 H C 0.127 175.437 175.328 -0.030 0.000 1.233 187 H CA 0.744 56.772 56.048 -0.034 0.000 1.901 187 H CB -0.437 29.304 29.762 -0.035 0.000 2.257 187 H HN 0.054 8.205 8.280 -0.215 0.000 0.961 188 D N 3.262 123.745 120.400 0.139 0.000 2.994 188 D HA 0.054 4.721 4.640 0.045 0.000 0.240 188 D C -1.136 175.200 176.300 0.060 0.000 1.195 188 D CA 0.485 54.525 54.000 0.067 0.000 0.957 188 D CB -1.329 39.501 40.800 0.050 0.000 1.105 188 D HN 0.092 8.564 8.370 0.170 0.000 0.477 189 c N 1.728 120.350 118.600 0.036 0.000 2.206 189 c HA 0.496 5.108 4.570 0.070 0.000 0.324 189 c C -1.450 172.637 174.090 -0.005 0.000 1.120 189 c CA -3.962 52.380 56.329 0.023 0.000 1.546 189 c CB 0.383 42.869 42.510 -0.040 0.000 2.023 189 c HN -0.355 7.805 8.230 0.018 0.082 0.448 190 P HA 0.122 4.545 4.420 0.004 0.000 0.253 190 P C -1.876 175.451 177.300 0.046 0.000 1.459 190 P CA 0.141 63.255 63.100 0.024 0.000 0.908 190 P CB -0.498 31.224 31.700 0.036 0.000 1.470 191 V N -1.652 118.284 119.914 0.038 0.000 2.543 191 V HA -0.006 4.235 4.120 0.201 0.000 0.232 191 V C 1.493 177.524 176.094 -0.105 0.000 1.087 191 V CA 1.389 63.752 62.300 0.106 0.000 1.113 191 V CB -0.151 31.823 31.823 0.251 0.000 0.779 191 V HN -0.595 7.490 8.190 0.011 0.111 0.495 192 C N -0.721 118.181 119.300 -0.663 0.000 2.466 192 C HA -0.170 3.114 4.460 -1.961 0.000 0.278 192 C C 2.311 177.011 174.990 -0.484 0.000 1.288 192 C CA 3.579 61.871 59.018 -1.211 0.000 1.722 192 C CB -1.635 25.286 27.740 -1.366 0.000 2.017 192 C HN -0.365 7.538 8.230 -0.546 0.000 0.488 193 L N 0.333 121.379 121.223 -0.295 0.000 1.944 193 L HA -0.287 3.952 4.340 -0.168 0.000 0.218 193 L C -0.798 176.026 176.870 -0.077 0.000 1.075 193 L CA 5.299 60.043 54.840 -0.159 0.000 0.767 193 L CB -2.772 39.217 42.059 -0.117 0.000 0.890 193 L HN -0.368 7.682 8.230 -0.301 0.000 0.434 194 P HA -0.254 4.172 4.420 0.009 0.000 0.215 194 P C 1.692 179.024 177.300 0.055 0.000 1.157 194 P CA 2.671 65.781 63.100 0.016 0.000 0.868 194 P CB -0.538 31.183 31.700 0.034 0.000 0.788 195 L N -4.140 117.147 121.223 0.106 0.000 2.353 195 L HA -0.183 4.264 4.340 0.179 0.000 0.220 195 L C 1.884 178.858 176.870 0.174 0.000 1.133 195 L CA 2.261 57.229 54.840 0.214 0.000 0.798 195 L CB -0.962 41.404 42.059 0.511 0.000 0.922 195 L HN -0.606 7.677 8.230 0.087 0.000 0.445 196 K N -1.933 118.511 120.400 0.073 0.000 2.314 196 K HA -0.136 4.241 4.320 0.096 0.000 0.198 196 K C 0.685 177.304 176.600 0.031 0.000 1.045 196 K CA 1.224 57.539 56.287 0.047 0.000 0.988 196 K CB 0.535 33.017 32.500 -0.030 0.000 0.783 196 K HN -0.269 7.802 8.250 0.014 0.187 0.484 197 N N -0.880 117.835 118.700 0.024 0.000 2.124 197 N HA -0.151 4.595 4.740 0.009 0.000 0.189 197 N C 0.330 175.857 175.510 0.028 0.000 1.050 197 N CA 0.919 53.979 53.050 0.017 0.000 0.848 197 N CB 0.715 39.208 38.487 0.010 0.000 1.027 197 N HN -0.627 7.597 8.380 0.024 0.170 0.435 198 A N -2.256 120.586 122.820 0.038 0.000 2.816 198 A HA -0.301 4.045 4.320 0.043 0.000 0.270 198 A C 0.058 177.658 177.584 0.026 0.000 1.413 198 A CA 1.001 53.061 52.037 0.038 0.000 0.866 198 A CB -2.009 17.017 19.000 0.044 0.000 1.032 198 A HN -0.196 7.979 8.150 0.042 0.000 0.642 199 G N -1.620 107.193 108.800 0.021 0.000 2.459 199 G HA2 -0.262 3.706 3.960 0.014 0.000 0.217 199 G HA3 -0.262 3.705 3.960 0.012 0.000 0.217 199 G C -0.237 174.672 174.900 0.015 0.000 1.183 199 G CA 0.727 45.836 45.100 0.015 0.000 0.776 199 G HN 0.384 8.642 8.290 0.021 0.044 0.552 200 D N -0.361 120.049 120.400 0.017 0.000 2.863 200 D HA 0.124 4.773 4.640 0.014 0.000 0.245 200 D C -0.492 175.819 176.300 0.018 0.000 1.211 200 D CA -0.152 53.857 54.000 0.015 0.000 0.888 200 D CB 1.183 41.990 40.800 0.012 0.000 1.483 200 D HN -0.398 7.983 8.370 0.018 0.000 0.533 201 K N 0.000 120.411 120.400 0.018 0.000 2.780 201 K HA 0.000 4.331 4.320 0.018 0.000 0.191 201 K CA 0.000 56.299 56.287 0.020 0.000 0.838 201 K CB 0.000 32.510 32.500 0.017 0.000 1.064 201 K HN 0.000 8.260 8.250 0.016 0.000 0.543