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 1l3e_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 4.485 4.480 0.008 0.000 0.227 101 M C 0.000 176.306 176.300 0.010 0.000 1.140 101 M CA 0.000 55.304 55.300 0.007 0.000 0.988 101 M CB 0.000 32.602 32.600 0.003 0.000 1.302 102 G N 1.207 110.016 108.800 0.015 0.000 2.597 102 G HA2 0.110 4.079 3.960 0.015 0.000 0.194 102 G HA3 0.110 4.084 3.960 0.024 0.000 0.194 102 G C -0.510 174.400 174.900 0.017 0.000 1.625 102 G CA -0.233 44.878 45.100 0.018 0.000 1.050 102 G HN 0.210 8.510 8.290 0.017 0.000 0.531 103 S N 0.544 116.257 115.700 0.022 0.000 2.414 103 S HA -0.116 4.363 4.470 0.015 0.000 0.227 103 S C 0.729 175.342 174.600 0.022 0.000 1.022 103 S CA 1.315 59.527 58.200 0.020 0.000 0.958 103 S CB -0.093 63.120 63.200 0.021 0.000 0.797 103 S HN 0.126 8.452 8.310 0.026 0.000 0.493 104 G N -0.886 107.931 108.800 0.030 0.000 2.149 104 G HA2 -0.327 3.645 3.960 0.021 0.000 0.235 104 G HA3 -0.327 3.641 3.960 0.013 0.000 0.235 104 G C -0.322 174.602 174.900 0.040 0.000 1.018 104 G CA 0.217 45.332 45.100 0.025 0.000 0.728 104 G HN 0.089 8.381 8.290 0.036 0.020 0.508 105 A N 0.823 123.681 122.820 0.063 0.000 2.085 105 A HA -0.043 4.312 4.320 0.059 0.000 0.208 105 A C -0.064 177.608 177.584 0.147 0.000 1.191 105 A CA -0.354 51.728 52.037 0.074 0.000 0.799 105 A CB 0.627 19.656 19.000 0.048 0.000 0.877 105 A HN -0.057 8.131 8.150 0.064 0.000 0.473 106 H N 0.071 119.144 119.070 0.005 0.000 2.847 106 H HA -0.072 4.488 4.556 0.007 0.000 0.336 106 H C -0.807 174.524 175.328 0.005 0.000 1.221 106 H CA -0.290 55.762 56.048 0.006 0.000 1.162 106 H CB -0.831 28.935 29.762 0.006 0.000 1.566 106 H HN 0.106 8.483 8.280 0.162 0.000 0.430 107 T N -0.391 114.143 114.554 -0.034 0.000 2.748 107 T HA -0.025 4.300 4.350 -0.041 0.000 0.304 107 T C -0.704 173.911 174.700 -0.141 0.000 1.041 107 T CA 0.057 62.118 62.100 -0.064 0.000 1.033 107 T CB 1.342 70.191 68.868 -0.030 0.000 0.995 107 T HN -0.101 8.145 8.240 0.010 0.000 0.536 108 A N 1.003 123.765 122.820 -0.097 0.000 2.294 108 A HA 0.202 4.463 4.320 -0.099 0.000 0.309 108 A C -2.142 175.407 177.584 -0.058 0.000 1.002 108 A CA -0.583 51.394 52.037 -0.100 0.000 1.043 108 A CB 1.221 20.135 19.000 -0.144 0.000 1.358 108 A HN 0.453 8.565 8.150 -0.063 0.000 0.361 109 D N 4.381 124.755 120.400 -0.044 0.000 2.425 109 D HA 0.378 5.003 4.640 -0.026 0.000 0.240 109 D C -0.342 175.943 176.300 -0.024 0.000 1.080 109 D CA -2.289 51.694 54.000 -0.028 0.000 0.836 109 D CB 1.634 42.421 40.800 -0.021 0.000 1.125 109 D HN 0.085 8.427 8.370 -0.047 0.000 0.525 110 P HA -0.034 4.376 4.420 -0.016 0.000 0.222 110 P C 0.742 178.037 177.300 -0.009 0.000 1.153 110 P CA 1.029 64.121 63.100 -0.014 0.000 0.798 110 P CB 0.437 32.131 31.700 -0.011 0.000 0.796 111 E N -1.294 118.901 120.200 -0.008 0.000 2.267 111 E HA -0.258 4.090 4.350 -0.003 0.000 0.197 111 E C 1.058 177.655 176.600 -0.004 0.000 0.998 111 E CA 2.489 58.886 56.400 -0.005 0.000 0.830 111 E CB -1.066 28.631 29.700 -0.004 0.000 0.751 111 E HN 0.395 8.720 8.360 -0.010 0.029 0.491 112 K N -3.599 116.797 120.400 -0.008 0.000 2.314 112 K HA -0.004 4.314 4.320 -0.003 0.000 0.198 112 K C 1.334 177.929 176.600 -0.008 0.000 1.045 112 K CA 0.052 56.335 56.287 -0.007 0.000 0.988 112 K CB -0.153 32.340 32.500 -0.011 0.000 0.783 112 K HN -0.720 7.472 8.250 -0.011 0.052 0.484 113 R N -0.378 120.117 120.500 -0.009 0.000 2.185 113 R HA -0.386 3.947 4.340 -0.012 0.000 0.247 113 R C 1.488 177.788 176.300 0.000 0.000 1.159 113 R CA 3.716 59.813 56.100 -0.006 0.000 0.988 113 R CB -0.156 30.143 30.300 -0.002 0.000 0.871 113 R HN -0.214 7.919 8.270 -0.010 0.131 0.458 114 K N -1.672 118.727 120.400 -0.001 0.000 2.097 114 K HA -0.188 4.133 4.320 0.001 0.000 0.205 114 K C 1.905 178.500 176.600 -0.009 0.000 1.050 114 K CA 2.403 58.688 56.287 -0.002 0.000 0.938 114 K CB -0.777 31.721 32.500 -0.002 0.000 0.718 114 K HN -0.347 7.861 8.250 -0.002 0.040 0.442 115 L N -1.583 119.636 121.223 -0.006 0.000 2.217 115 L HA -0.226 4.105 4.340 -0.015 0.000 0.211 115 L C 2.146 179.010 176.870 -0.010 0.000 1.107 115 L CA 2.610 57.446 54.840 -0.007 0.000 0.783 115 L CB -0.110 41.953 42.059 0.007 0.000 0.919 115 L HN 0.022 8.138 8.230 -0.003 0.112 0.442 116 I N -2.135 118.431 120.570 -0.007 0.000 2.439 116 I HA -0.432 3.734 4.170 -0.007 0.000 0.251 116 I C 2.235 178.351 176.117 -0.001 0.000 1.139 116 I CA 1.075 62.370 61.300 -0.007 0.000 1.438 116 I CB -1.616 36.375 38.000 -0.016 0.000 1.085 116 I HN -0.242 7.839 8.210 -0.006 0.125 0.427 117 Q N -0.353 119.449 119.800 0.003 0.000 2.049 117 Q HA -0.326 4.040 4.340 0.043 0.000 0.198 117 Q C 2.534 178.514 176.000 -0.034 0.000 0.971 117 Q CA 3.723 59.533 55.803 0.011 0.000 0.833 117 Q CB -0.182 28.569 28.738 0.021 0.000 0.896 117 Q HN -0.358 7.795 8.270 0.001 0.117 0.434 118 Q N -0.522 119.242 119.800 -0.061 0.000 2.096 118 Q HA -0.370 3.894 4.340 -0.127 0.000 0.204 118 Q C 2.566 178.482 176.000 -0.141 0.000 0.982 118 Q CA 3.752 59.480 55.803 -0.125 0.000 0.850 118 Q CB -0.160 28.479 28.738 -0.165 0.000 0.901 118 Q HN -0.486 7.756 8.270 -0.046 0.000 0.422 119 Q N -1.948 117.798 119.800 -0.089 0.000 2.167 119 Q HA -0.228 4.067 4.340 -0.076 0.000 0.202 119 Q C 2.694 178.654 176.000 -0.066 0.000 0.970 119 Q CA 2.931 58.697 55.803 -0.061 0.000 0.855 119 Q CB -0.291 28.441 28.738 -0.010 0.000 0.911 119 Q HN -0.455 7.770 8.270 -0.063 0.007 0.438 120 L N -0.943 120.236 121.223 -0.072 0.000 2.240 120 L HA -0.217 4.040 4.340 -0.137 0.000 0.211 120 L C 1.891 178.655 176.870 -0.176 0.000 1.106 120 L CA 2.698 57.462 54.840 -0.126 0.000 0.793 120 L CB -0.009 42.003 42.059 -0.079 0.000 0.927 120 L HN -0.497 7.568 8.230 -0.054 0.132 0.446 121 V N 0.357 120.200 119.914 -0.119 0.000 2.446 121 V HA -0.336 3.713 4.120 -0.118 0.000 0.244 121 V C 1.890 177.951 176.094 -0.055 0.000 1.039 121 V CA 3.838 66.080 62.300 -0.097 0.000 1.045 121 V CB -0.398 31.380 31.823 -0.075 0.000 0.681 121 V HN 0.337 8.239 8.190 -0.098 0.229 0.459 122 L N 0.836 122.010 121.223 -0.081 0.000 2.093 122 L HA -0.172 4.154 4.340 -0.023 0.000 0.208 122 L C 1.234 178.136 176.870 0.053 0.000 1.085 122 L CA 3.424 58.242 54.840 -0.037 0.000 0.755 122 L CB -0.624 41.361 42.059 -0.123 0.000 0.904 122 L HN 0.770 8.806 8.230 -0.119 0.123 0.435 123 L N -2.018 119.197 121.223 -0.015 0.000 2.056 123 L HA -0.409 3.945 4.340 0.022 0.000 0.207 123 L C 2.217 179.075 176.870 -0.021 0.000 1.078 123 L CA 3.152 57.981 54.840 -0.019 0.000 0.749 123 L CB -0.434 41.581 42.059 -0.074 0.000 0.901 123 L HN -0.495 7.693 8.230 -0.055 0.008 0.433 124 L N -2.339 118.837 121.223 -0.078 0.000 2.046 124 L HA -0.363 3.906 4.340 -0.118 0.000 0.208 124 L C 1.797 178.687 176.870 0.035 0.000 1.077 124 L CA 2.864 57.655 54.840 -0.082 0.000 0.747 124 L CB -0.978 40.978 42.059 -0.171 0.000 0.896 124 L HN -0.482 7.605 8.230 -0.109 0.078 0.432 125 H N 0.622 119.672 119.070 -0.035 0.000 2.269 125 H HA -0.395 4.153 4.556 -0.014 0.000 0.299 125 H C 1.795 177.128 175.328 0.009 0.000 1.058 125 H CA 4.142 60.181 56.048 -0.014 0.000 1.246 125 H CB 0.155 29.902 29.762 -0.024 0.000 1.376 125 H HN 0.460 8.603 8.280 0.123 0.211 0.503 126 A N -1.469 121.412 122.820 0.102 0.000 2.009 126 A HA -0.422 3.881 4.320 -0.029 0.000 0.222 126 A C 2.167 179.732 177.584 -0.032 0.000 1.175 126 A CA 2.875 54.937 52.037 0.040 0.000 0.651 126 A CB -1.147 17.937 19.000 0.139 0.000 0.815 126 A HN 0.717 8.977 8.150 0.366 0.110 0.459 127 H N -1.556 117.457 119.070 -0.096 0.000 2.321 127 H HA -0.225 4.290 4.556 -0.068 0.000 0.300 127 H C 2.015 177.275 175.328 -0.113 0.000 1.087 127 H CA 3.115 59.109 56.048 -0.091 0.000 1.319 127 H CB -0.002 29.707 29.762 -0.089 0.000 1.379 127 H HN -0.175 8.042 8.280 0.108 0.129 0.501 128 K N -2.309 117.983 120.400 -0.180 0.000 2.262 128 K HA -0.036 4.115 4.320 -0.281 0.000 0.200 128 K C 1.553 177.998 176.600 -0.258 0.000 1.049 128 K CA 1.657 57.806 56.287 -0.230 0.000 0.979 128 K CB 0.466 32.882 32.500 -0.140 0.000 0.773 128 K HN -0.214 7.894 8.250 -0.088 0.089 0.474 129 C N 0.869 119.940 119.300 -0.383 0.000 2.413 129 C HA -0.376 3.863 4.460 -0.369 0.000 0.276 129 C C 1.634 176.505 174.990 -0.199 0.000 1.248 129 C CA 3.874 62.648 59.018 -0.408 0.000 1.742 129 C CB -1.385 25.939 27.740 -0.693 0.000 2.017 129 C HN 0.971 8.736 8.230 -0.438 0.202 0.481 130 Q N -2.528 117.172 119.800 -0.166 0.000 2.297 130 Q HA -0.256 4.037 4.340 -0.079 0.000 0.204 130 Q C 2.154 178.085 176.000 -0.115 0.000 0.962 130 Q CA 2.686 58.424 55.803 -0.109 0.000 0.879 130 Q CB -0.107 28.579 28.738 -0.086 0.000 0.947 130 Q HN -0.402 7.749 8.270 -0.187 0.007 0.462 131 R N -2.349 118.058 120.500 -0.155 0.000 2.300 131 R HA -0.071 4.200 4.340 -0.114 0.000 0.199 131 R C 1.755 177.993 176.300 -0.103 0.000 0.920 131 R CA 1.161 57.178 56.100 -0.137 0.000 1.046 131 R CB -0.110 30.080 30.300 -0.183 0.000 0.984 131 R HN -0.695 7.284 8.270 -0.192 0.176 0.493 132 R N -0.602 119.836 120.500 -0.104 0.000 2.140 132 R HA -0.128 4.172 4.340 -0.067 0.000 0.213 132 R C 1.645 177.913 176.300 -0.053 0.000 1.059 132 R CA 2.791 58.846 56.100 -0.076 0.000 1.000 132 R CB -0.109 30.142 30.300 -0.083 0.000 0.910 132 R HN -0.252 7.753 8.270 -0.125 0.190 0.455 133 E N -1.113 119.055 120.200 -0.052 0.000 2.072 133 E HA -0.257 4.076 4.350 -0.027 0.000 0.190 133 E C 1.999 178.580 176.600 -0.032 0.000 0.982 133 E CA 2.545 58.924 56.400 -0.035 0.000 0.803 133 E CB -0.444 29.237 29.700 -0.031 0.000 0.755 133 E HN -0.643 7.678 8.360 -0.066 0.000 0.453 134 Q N -1.167 118.610 119.800 -0.039 0.000 2.181 134 Q HA -0.236 4.088 4.340 -0.027 0.000 0.205 134 Q C 1.924 177.907 176.000 -0.029 0.000 0.980 134 Q CA 2.771 58.554 55.803 -0.033 0.000 0.862 134 Q CB -0.174 28.540 28.738 -0.040 0.000 0.905 134 Q HN -0.165 8.075 8.270 -0.049 0.000 0.429 135 A N -1.155 121.646 122.820 -0.032 0.000 1.970 135 A HA -0.079 4.227 4.320 -0.023 0.000 0.216 135 A C 0.766 178.339 177.584 -0.019 0.000 1.170 135 A CA 2.120 54.141 52.037 -0.026 0.000 0.645 135 A CB -0.305 18.678 19.000 -0.028 0.000 0.816 135 A HN 0.059 8.160 8.150 -0.038 0.026 0.447 136 N N -2.135 116.554 118.700 -0.019 0.000 2.320 136 N HA 0.095 4.828 4.740 -0.012 0.000 0.237 136 N C -0.881 174.622 175.510 -0.012 0.000 1.129 136 N CA -1.109 51.933 53.050 -0.014 0.000 0.854 136 N CB 0.093 38.572 38.487 -0.013 0.000 1.083 136 N HN -0.558 7.703 8.380 -0.023 0.105 0.504 137 G N -0.826 107.966 108.800 -0.014 0.000 2.582 137 G HA2 -0.444 3.509 3.960 -0.012 0.000 0.288 137 G HA3 -0.444 3.511 3.960 -0.010 0.000 0.288 137 G C -1.534 173.359 174.900 -0.011 0.000 1.247 137 G CA -0.208 44.885 45.100 -0.012 0.000 0.972 137 G HN -0.861 7.329 8.290 -0.016 0.091 0.557 138 E N 3.587 123.782 120.200 -0.009 0.000 2.159 138 E HA -0.148 4.197 4.350 -0.008 0.000 0.272 138 E C -0.604 175.992 176.600 -0.006 0.000 1.138 138 E CA 0.602 56.998 56.400 -0.007 0.000 0.915 138 E CB -0.038 29.659 29.700 -0.005 0.000 1.028 138 E HN 0.085 8.440 8.360 -0.008 0.000 0.423 139 V N 4.940 124.850 119.914 -0.007 0.000 2.881 139 V HA 0.165 4.283 4.120 -0.003 0.000 0.316 139 V C -0.169 175.924 176.094 -0.002 0.000 1.070 139 V CA -1.435 60.863 62.300 -0.004 0.000 0.976 139 V CB 1.981 33.800 31.823 -0.006 0.000 1.038 139 V HN -0.386 7.923 8.190 -0.009 -0.124 0.446 140 R N 1.649 122.149 120.500 0.001 0.000 2.637 140 R HA 0.055 4.396 4.340 0.002 0.000 0.269 140 R C -0.194 176.110 176.300 0.007 0.000 1.089 140 R CA -0.190 55.912 56.100 0.003 0.000 1.177 140 R CB 0.943 31.245 30.300 0.004 0.000 1.091 140 R HN 0.181 8.452 8.270 0.001 0.000 0.540 141 Q N 0.647 120.452 119.800 0.008 0.000 2.359 141 Q HA -0.070 4.280 4.340 0.016 0.000 0.249 141 Q C 0.054 176.066 176.000 0.020 0.000 1.181 141 Q CA -0.204 55.607 55.803 0.014 0.000 0.897 141 Q CB -1.355 27.389 28.738 0.009 0.000 1.424 141 Q HN 0.160 8.433 8.270 0.005 0.000 0.478 142 C N 3.561 122.881 119.300 0.033 0.000 2.430 142 C HA -0.222 4.258 4.460 0.034 0.000 0.393 142 C C 1.063 176.074 174.990 0.035 0.000 1.414 142 C CA -1.479 57.566 59.018 0.045 0.000 1.606 142 C CB -0.134 27.657 27.740 0.085 0.000 2.562 142 C HN 0.300 8.551 8.230 0.034 0.000 0.593 143 N N 4.842 123.556 118.700 0.023 0.000 2.605 143 N HA -0.145 4.597 4.740 0.003 0.000 0.282 143 N C -1.415 174.096 175.510 0.002 0.000 1.206 143 N CA 0.969 54.024 53.050 0.008 0.000 1.074 143 N CB -0.396 38.093 38.487 0.004 0.000 1.434 143 N HN 0.390 8.785 8.380 0.024 0.000 0.506 144 L N 3.399 124.622 121.223 -0.000 0.000 2.673 144 L HA 0.370 4.698 4.340 -0.020 0.000 0.255 144 L C -2.279 174.578 176.870 -0.022 0.000 1.015 144 L CA -1.330 53.501 54.840 -0.015 0.000 0.930 144 L CB 1.921 43.953 42.059 -0.044 0.000 1.185 144 L HN -0.339 7.871 8.230 0.005 0.023 0.457 145 P HA -0.247 4.123 4.420 -0.083 0.000 0.217 145 P C 1.243 178.463 177.300 -0.133 0.000 1.151 145 P CA 2.468 65.492 63.100 -0.125 0.000 0.849 145 P CB 0.348 31.924 31.700 -0.206 0.000 0.787 146 H N -1.754 117.277 119.070 -0.065 0.000 2.253 146 H HA -0.268 4.241 4.556 -0.078 0.000 0.296 146 H C 2.440 177.741 175.328 -0.044 0.000 1.074 146 H CA 4.363 60.367 56.048 -0.073 0.000 1.263 146 H CB -0.304 29.401 29.762 -0.096 0.000 1.363 146 H HN 0.170 8.357 8.280 -0.122 0.020 0.489 147 C N 1.044 120.412 119.300 0.114 0.000 2.396 147 C HA -0.373 4.217 4.460 0.217 0.000 0.281 147 C C 2.095 177.146 174.990 0.100 0.000 1.208 147 C CA 3.037 62.155 59.018 0.167 0.000 1.754 147 C CB -1.375 26.538 27.740 0.288 0.000 2.044 147 C HN -0.272 8.002 8.230 0.074 0.000 0.449 148 R N -0.649 119.890 120.500 0.065 0.000 2.134 148 R HA -0.491 3.872 4.340 0.039 0.000 0.248 148 R C 2.397 178.705 176.300 0.013 0.000 1.143 148 R CA 3.666 59.785 56.100 0.032 0.000 0.957 148 R CB -0.358 29.948 30.300 0.011 0.000 0.867 148 R HN -0.299 8.010 8.270 0.066 0.000 0.441 149 T N 1.769 116.317 114.554 -0.009 0.000 2.708 149 T HA -0.353 3.977 4.350 -0.034 0.000 0.266 149 T C 2.186 176.873 174.700 -0.022 0.000 1.037 149 T CA 4.691 66.767 62.100 -0.039 0.000 1.146 149 T CB -0.276 68.533 68.868 -0.098 0.000 0.865 149 T HN -0.162 8.066 8.240 -0.013 0.004 0.435 150 M N 1.267 120.868 119.600 0.003 0.000 2.159 150 M HA -0.385 4.095 4.480 0.000 0.000 0.263 150 M C 1.965 178.289 176.300 0.039 0.000 1.063 150 M CA 1.705 57.018 55.300 0.021 0.000 1.110 150 M CB -1.351 31.278 32.600 0.047 0.000 1.374 150 M HN 0.416 8.646 8.290 0.021 0.073 0.411 151 K N -1.434 118.993 120.400 0.044 0.000 2.152 151 K HA -0.408 3.938 4.320 0.044 0.000 0.206 151 K C 2.395 179.021 176.600 0.043 0.000 1.048 151 K CA 4.539 60.851 56.287 0.041 0.000 0.933 151 K CB -0.426 32.095 32.500 0.034 0.000 0.721 151 K HN 0.600 8.683 8.250 0.047 0.195 0.447 152 N N -1.249 117.474 118.700 0.038 0.000 2.173 152 N HA -0.156 4.612 4.740 0.046 0.000 0.184 152 N C 2.068 177.629 175.510 0.085 0.000 1.025 152 N CA 2.761 55.839 53.050 0.047 0.000 0.852 152 N CB -0.361 38.142 38.487 0.028 0.000 0.998 152 N HN -0.837 7.426 8.380 0.028 0.134 0.427 153 V N 0.697 120.659 119.914 0.080 0.000 2.515 153 V HA -0.395 3.848 4.120 0.205 0.000 0.250 153 V C 1.625 177.786 176.094 0.111 0.000 1.058 153 V CA 3.554 65.930 62.300 0.126 0.000 1.064 153 V CB -0.735 31.140 31.823 0.086 0.000 0.675 153 V HN 0.292 8.331 8.190 0.044 0.177 0.461 154 L N 0.227 121.496 121.223 0.077 0.000 2.027 154 L HA -0.493 3.874 4.340 0.045 0.000 0.206 154 L C 2.043 178.964 176.870 0.085 0.000 1.074 154 L CA 3.484 58.363 54.840 0.064 0.000 0.745 154 L CB -0.446 41.648 42.059 0.059 0.000 0.898 154 L HN 0.891 9.023 8.230 0.066 0.137 0.433 155 N N -3.064 115.694 118.700 0.098 0.000 2.149 155 N HA -0.342 4.455 4.740 0.094 0.000 0.188 155 N C 1.704 177.320 175.510 0.177 0.000 1.019 155 N CA 2.797 55.913 53.050 0.111 0.000 0.857 155 N CB -0.392 38.147 38.487 0.087 0.000 0.997 155 N HN -0.711 7.721 8.380 0.087 0.000 0.426 156 H N 0.368 119.475 119.070 0.061 0.000 2.253 156 H HA -0.146 4.453 4.556 0.071 0.000 0.299 156 H C 2.166 177.546 175.328 0.085 0.000 1.064 156 H CA 2.416 58.506 56.048 0.070 0.000 1.264 156 H CB 0.233 30.031 29.762 0.059 0.000 1.371 156 H HN -0.664 7.645 8.280 0.238 0.114 0.493 157 M N 0.168 119.745 119.600 -0.039 0.000 2.146 157 M HA -0.389 3.916 4.480 -0.292 0.000 0.256 157 M C 2.849 179.155 176.300 0.010 0.000 1.075 157 M CA 4.267 59.491 55.300 -0.126 0.000 1.082 157 M CB 0.160 32.706 32.600 -0.091 0.000 1.355 157 M HN 0.028 8.320 8.290 0.004 0.000 0.402 158 T N -1.150 113.442 114.554 0.064 0.000 2.946 158 T HA -0.376 3.983 4.350 0.016 0.000 0.271 158 T C 0.909 175.641 174.700 0.054 0.000 1.104 158 T CA 3.456 65.586 62.100 0.051 0.000 1.114 158 T CB -0.269 68.636 68.868 0.062 0.000 0.867 158 T HN -0.218 8.054 8.240 0.081 0.017 0.513 159 H N -0.811 118.309 119.070 0.082 0.000 2.662 159 H HA 0.270 4.862 4.556 0.059 0.000 0.268 159 H C -1.196 174.200 175.328 0.113 0.000 1.152 159 H CA -0.469 55.633 56.048 0.089 0.000 1.072 159 H CB 1.067 30.886 29.762 0.094 0.000 1.660 159 H HN 0.219 8.456 8.280 0.256 0.196 0.584 160 c N 2.152 120.868 118.600 0.193 0.000 2.572 160 c HA 0.224 4.923 4.570 0.215 0.000 0.428 160 c C 0.213 174.337 174.090 0.057 0.000 1.269 160 c CA -1.568 54.836 56.329 0.126 0.000 1.640 160 c CB -2.216 40.240 42.510 -0.089 0.000 1.977 160 c HN -0.377 7.722 8.230 0.118 0.202 0.571 161 Q N 3.180 123.025 119.800 0.075 0.000 2.368 161 Q HA -0.201 4.148 4.340 0.015 0.000 0.210 161 Q C 0.993 177.013 176.000 0.032 0.000 0.982 161 Q CA 1.897 57.722 55.803 0.037 0.000 0.884 161 Q CB 0.071 28.831 28.738 0.036 0.000 0.933 161 Q HN 0.119 8.411 8.270 0.122 0.052 0.460 162 S N -0.627 115.101 115.700 0.046 0.000 2.336 162 S HA -0.164 4.325 4.470 0.032 0.000 0.214 162 S C 0.635 175.246 174.600 0.019 0.000 1.032 162 S CA 0.582 58.803 58.200 0.036 0.000 1.001 162 S CB 0.638 63.868 63.200 0.050 0.000 0.953 162 S HN -0.107 8.191 8.310 0.069 0.054 0.430 163 G N 1.723 110.529 108.800 0.009 0.000 3.284 163 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.665 163 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.665 163 G C -0.019 174.882 174.900 0.002 0.000 0.894 163 G CA -0.088 45.008 45.100 -0.007 0.000 0.838 163 G HN -0.408 7.890 8.290 0.014 0.000 0.501 164 K N 0.130 120.529 120.400 -0.001 0.000 3.695 164 K HA -0.421 3.899 4.320 0.001 0.000 0.416 164 K C -0.788 175.818 176.600 0.010 0.000 0.459 164 K CA 2.170 58.459 56.287 0.004 0.000 1.825 164 K CB -0.711 31.793 32.500 0.006 0.000 0.891 164 K HN 0.562 8.806 8.250 -0.011 0.000 0.469 165 S N -0.261 115.449 115.700 0.016 0.000 2.574 165 S HA 0.025 4.506 4.470 0.017 0.000 0.242 165 S C -0.243 174.376 174.600 0.032 0.000 0.982 165 S CA -0.032 58.180 58.200 0.020 0.000 0.977 165 S CB 0.855 64.066 63.200 0.019 0.000 0.814 165 S HN -0.283 7.923 8.310 0.015 0.113 0.464 166 c N -0.016 118.609 118.600 0.041 0.000 2.749 166 c HA 0.057 4.674 4.570 0.077 0.000 0.296 166 c C -0.164 173.972 174.090 0.077 0.000 2.037 166 c CA 0.245 56.619 56.329 0.075 0.000 1.942 166 c CB 0.792 43.360 42.510 0.097 0.000 1.929 166 c HN -0.042 8.123 8.230 0.030 0.083 0.552 167 Q N -0.050 119.819 119.800 0.115 0.000 2.159 167 Q HA 0.073 4.443 4.340 0.050 0.000 0.217 167 Q C -1.472 174.587 176.000 0.098 0.000 0.818 167 Q CA 0.095 55.944 55.803 0.076 0.000 1.008 167 Q CB 0.745 29.508 28.738 0.041 0.000 1.148 167 Q HN 0.476 8.853 8.270 0.179 0.000 0.491 168 V N -0.381 119.636 119.914 0.172 0.000 2.709 168 V HA 0.146 4.331 4.120 0.108 0.000 0.308 168 V C -0.437 175.701 176.094 0.075 0.000 1.062 168 V CA -2.020 60.385 62.300 0.175 0.000 0.901 168 V CB 1.585 33.659 31.823 0.418 0.000 1.003 168 V HN -0.447 7.795 8.190 0.189 0.061 0.425 169 A N 6.896 129.706 122.820 -0.016 0.000 1.854 169 A HA -0.232 4.045 4.320 -0.072 0.000 0.214 169 A C 1.596 179.107 177.584 -0.122 0.000 1.192 169 A CA 3.159 55.123 52.037 -0.123 0.000 0.611 169 A CB -0.489 18.358 19.000 -0.256 0.000 0.832 169 A HN 0.603 8.742 8.150 -0.018 0.000 0.442 170 H N -2.287 116.810 119.070 0.046 0.000 2.518 170 H HA -0.199 4.372 4.556 0.024 0.000 0.289 170 H C 2.325 177.656 175.328 0.005 0.000 1.051 170 H CA 2.865 58.934 56.048 0.035 0.000 1.280 170 H CB -0.730 29.065 29.762 0.054 0.000 1.380 170 H HN 0.246 8.417 8.280 -0.181 0.000 0.566 171 C N -0.794 118.547 119.300 0.070 0.000 2.675 171 C HA -0.284 4.096 4.460 -0.133 0.000 0.285 171 C C 0.871 175.807 174.990 -0.090 0.000 1.282 171 C CA 2.655 61.599 59.018 -0.123 0.000 1.708 171 C CB -1.364 26.116 27.740 -0.433 0.000 2.134 171 C HN 0.059 8.186 8.230 0.096 0.160 0.494 172 A N -0.489 122.294 122.820 -0.061 0.000 1.883 172 A HA -0.471 3.823 4.320 -0.045 0.000 0.217 172 A C 1.920 179.495 177.584 -0.016 0.000 1.186 172 A CA 3.400 55.416 52.037 -0.035 0.000 0.624 172 A CB -1.142 17.847 19.000 -0.017 0.000 0.822 172 A HN -0.403 7.720 8.150 -0.045 0.000 0.444 173 S N -2.282 113.412 115.700 -0.008 0.000 2.351 173 S HA -0.333 4.138 4.470 0.000 0.000 0.220 173 S C 2.118 176.729 174.600 0.019 0.000 1.035 173 S CA 3.754 61.956 58.200 0.004 0.000 1.031 173 S CB -0.347 62.855 63.200 0.002 0.000 0.928 173 S HN -0.070 8.231 8.310 -0.015 0.000 0.433 174 S N 1.904 117.624 115.700 0.033 0.000 2.400 174 S HA -0.362 4.128 4.470 0.034 0.000 0.232 174 S C 1.720 176.326 174.600 0.009 0.000 1.025 174 S CA 3.111 61.328 58.200 0.029 0.000 0.993 174 S CB -0.291 62.931 63.200 0.036 0.000 0.808 174 S HN -0.559 7.668 8.310 0.046 0.111 0.478 175 R N 0.344 120.841 120.500 -0.004 0.000 2.096 175 R HA -0.286 4.048 4.340 -0.009 0.000 0.235 175 R C 2.209 178.521 176.300 0.020 0.000 1.127 175 R CA 3.329 59.426 56.100 -0.005 0.000 0.968 175 R CB -0.292 29.995 30.300 -0.021 0.000 0.861 175 R HN -0.119 8.026 8.270 -0.012 0.118 0.440 176 Q N -1.032 118.783 119.800 0.026 0.000 2.123 176 Q HA -0.207 4.166 4.340 0.054 0.000 0.199 176 Q C 2.558 178.604 176.000 0.078 0.000 0.966 176 Q CA 2.937 58.769 55.803 0.047 0.000 0.845 176 Q CB -0.022 28.734 28.738 0.031 0.000 0.907 176 Q HN -0.585 7.586 8.270 0.015 0.108 0.439 177 I N 0.737 121.339 120.570 0.055 0.000 2.058 177 I HA -0.552 3.647 4.170 0.048 0.000 0.235 177 I C 1.804 178.006 176.117 0.142 0.000 1.053 177 I CA 4.457 65.798 61.300 0.068 0.000 1.313 177 I CB -0.173 37.845 38.000 0.030 0.000 1.039 177 I HN -0.317 7.829 8.210 0.035 0.084 0.396 178 I N -1.873 118.742 120.570 0.076 0.000 2.208 178 I HA -0.620 3.588 4.170 0.064 0.000 0.245 178 I C 1.960 178.165 176.117 0.146 0.000 1.097 178 I CA 4.170 65.511 61.300 0.068 0.000 1.363 178 I CB -0.676 37.305 38.000 -0.033 0.000 1.051 178 I HN -0.557 7.673 8.210 0.034 0.000 0.413 179 S N -0.155 115.611 115.700 0.111 0.000 2.359 179 S HA -0.469 4.044 4.470 0.071 0.000 0.223 179 S C 1.735 176.418 174.600 0.139 0.000 1.039 179 S CA 4.305 62.564 58.200 0.099 0.000 1.042 179 S CB -0.232 63.008 63.200 0.068 0.000 0.915 179 S HN -0.379 7.971 8.310 0.082 0.009 0.439 180 H N 2.634 121.750 119.070 0.077 0.000 2.290 180 H HA -0.392 4.177 4.556 0.022 0.000 0.298 180 H C 1.565 176.952 175.328 0.098 0.000 1.087 180 H CA 3.340 59.428 56.048 0.066 0.000 1.291 180 H CB 0.128 29.931 29.762 0.068 0.000 1.369 180 H HN -0.206 8.236 8.280 0.270 0.000 0.492 181 W N -0.596 120.768 121.300 0.106 0.000 2.285 181 W HA -0.365 4.305 4.660 0.018 0.000 0.333 181 W C 1.838 178.290 176.519 -0.112 0.000 1.290 181 W CA 3.433 60.787 57.345 0.015 0.000 1.234 181 W CB -0.331 29.175 29.460 0.078 0.000 1.154 181 W HN -0.495 8.070 8.180 0.642 0.000 0.463 182 K N -2.268 118.290 120.400 0.264 0.000 2.002 182 K HA -0.294 4.105 4.320 0.133 0.000 0.209 182 K C 1.852 178.423 176.600 -0.048 0.000 1.048 182 K CA 2.513 58.869 56.287 0.116 0.000 0.930 182 K CB -0.221 32.357 32.500 0.130 0.000 0.714 182 K HN -0.746 7.736 8.250 0.388 0.000 0.438 183 N N -2.066 116.597 118.700 -0.061 0.000 2.364 183 N HA -0.190 4.502 4.740 -0.080 0.000 0.183 183 N C -0.013 175.374 175.510 -0.204 0.000 1.022 183 N CA 1.480 54.465 53.050 -0.108 0.000 0.883 183 N CB 0.715 39.154 38.487 -0.081 0.000 0.965 183 N HN -0.411 7.964 8.380 -0.009 0.000 0.438 184 c N 0.329 118.731 118.600 -0.329 0.000 2.651 184 c HA -0.120 4.206 4.570 -0.408 0.000 0.410 184 c C -1.237 172.685 174.090 -0.280 0.000 1.372 184 c CA 1.009 57.087 56.329 -0.419 0.000 1.707 184 c CB -1.592 40.514 42.510 -0.673 0.000 2.501 184 c HN -0.143 7.643 8.230 -0.332 0.245 0.598 185 T N 5.978 120.410 114.554 -0.204 0.000 3.435 185 T HA 0.130 4.399 4.350 -0.135 0.000 0.344 185 T C -1.446 173.220 174.700 -0.057 0.000 1.211 185 T CA 0.239 62.263 62.100 -0.127 0.000 1.104 185 T CB 0.934 69.739 68.868 -0.105 0.000 1.196 185 T HN 0.060 8.166 8.240 -0.224 0.000 0.471 186 R N 4.715 125.202 120.500 -0.023 0.000 3.144 186 R HA -0.291 4.052 4.340 0.006 0.000 0.255 186 R C -1.648 174.740 176.300 0.148 0.000 0.949 186 R CA 1.268 57.386 56.100 0.030 0.000 0.649 186 R CB -1.394 28.921 30.300 0.025 0.000 1.229 186 R HN 0.519 8.759 8.270 -0.051 0.000 0.440 187 H N -0.889 118.139 119.070 -0.070 0.000 3.110 187 H HA 0.142 4.675 4.556 -0.037 0.000 0.277 187 H C -1.494 173.807 175.328 -0.045 0.000 1.571 187 H CA -1.069 54.947 56.048 -0.052 0.000 1.206 187 H CB 1.740 31.468 29.762 -0.058 0.000 1.852 187 H HN -0.290 8.028 8.280 0.063 0.000 0.629 188 D N 2.056 122.441 120.400 -0.025 0.000 3.058 188 D HA 0.228 4.849 4.640 -0.032 0.000 0.272 188 D C -0.160 176.166 176.300 0.043 0.000 1.350 188 D CA -0.905 53.080 54.000 -0.026 0.000 0.863 188 D CB -0.111 40.643 40.800 -0.077 0.000 1.064 188 D HN 0.002 8.321 8.370 -0.085 0.000 0.488 189 c N 1.770 120.407 118.600 0.062 0.000 2.447 189 c HA -0.033 4.649 4.570 0.186 0.000 0.402 189 c C 0.485 174.609 174.090 0.057 0.000 1.473 189 c CA -1.982 54.398 56.329 0.085 0.000 1.402 189 c CB -1.456 41.043 42.510 -0.019 0.000 2.435 189 c HN 0.418 8.601 8.230 0.048 0.075 0.626 190 P HA -0.021 4.415 4.420 0.026 0.000 0.231 190 P C -1.277 176.051 177.300 0.048 0.000 1.168 190 P CA 2.085 65.209 63.100 0.039 0.000 0.779 190 P CB 0.162 31.878 31.700 0.026 0.000 0.844 191 V N -3.528 116.432 119.914 0.077 0.000 2.581 191 V HA -0.097 4.076 4.120 0.088 0.000 0.240 191 V C 1.673 177.872 176.094 0.176 0.000 1.054 191 V CA 1.830 64.199 62.300 0.115 0.000 1.076 191 V CB -0.225 31.662 31.823 0.106 0.000 0.748 191 V HN -0.352 7.857 8.190 0.100 0.041 0.474 192 C N -0.918 118.440 119.300 0.097 0.000 2.432 192 C HA -0.212 4.238 4.460 -0.016 0.000 0.280 192 C C 2.357 177.301 174.990 -0.077 0.000 1.353 192 C CA 3.565 62.475 59.018 -0.180 0.000 1.766 192 C CB -1.753 25.577 27.740 -0.683 0.000 1.924 192 C HN 0.031 8.335 8.230 0.123 0.000 0.509 193 L N 1.028 122.235 121.223 -0.027 0.000 1.961 193 L HA -0.280 4.038 4.340 -0.036 0.000 0.210 193 L C -1.212 175.677 176.870 0.032 0.000 1.072 193 L CA 4.834 59.668 54.840 -0.010 0.000 0.749 193 L CB -2.490 39.567 42.059 -0.004 0.000 0.889 193 L HN -0.551 7.648 8.230 -0.008 0.026 0.432 194 P HA -0.215 4.231 4.420 0.043 0.000 0.220 194 P C 1.140 178.493 177.300 0.088 0.000 1.148 194 P CA 2.223 65.358 63.100 0.058 0.000 0.803 194 P CB -0.421 31.311 31.700 0.052 0.000 0.782 195 L N -2.688 118.623 121.223 0.147 0.000 2.131 195 L HA -0.132 4.294 4.340 0.144 0.000 0.206 195 L C 0.683 177.682 176.870 0.215 0.000 1.087 195 L CA 1.920 56.886 54.840 0.210 0.000 0.767 195 L CB 0.848 43.138 42.059 0.384 0.000 0.917 195 L HN -0.625 7.673 8.230 0.157 0.027 0.441 196 K N -3.806 116.709 120.400 0.192 0.000 3.262 196 K HA 0.084 4.480 4.320 0.126 0.000 0.166 196 K C -1.745 174.886 176.600 0.052 0.000 1.091 196 K CA -0.720 55.654 56.287 0.144 0.000 0.798 196 K CB 0.702 33.344 32.500 0.237 0.000 0.953 196 K HN -0.029 8.205 8.250 0.154 0.108 0.588 197 N N 1.360 120.084 118.700 0.039 0.000 2.292 197 N HA -0.303 4.466 4.740 -0.004 -0.031 0.284 197 N C -1.429 174.083 175.510 0.003 0.000 1.387 197 N CA 1.226 54.283 53.050 0.011 0.000 0.961 197 N CB 0.030 38.526 38.487 0.016 0.000 1.356 197 N HN -0.172 8.240 8.380 0.053 0.000 0.491 198 A N 4.349 127.158 122.820 -0.019 0.000 2.547 198 A HA 0.296 4.610 4.320 -0.009 0.000 0.279 198 A C -1.824 175.738 177.584 -0.037 0.000 1.088 198 A CA 0.082 52.108 52.037 -0.020 0.000 0.796 198 A CB 1.339 20.332 19.000 -0.011 0.000 1.308 198 A HN -0.541 7.586 8.150 -0.037 0.000 0.415 199 G N 1.318 110.102 108.800 -0.027 0.000 3.851 199 G HA2 0.062 4.001 3.960 -0.036 0.000 0.194 199 G HA3 0.062 4.001 3.960 -0.036 0.000 0.194 199 G C -0.959 173.928 174.900 -0.022 0.000 1.402 199 G CA 0.702 45.783 45.100 -0.031 0.000 0.901 199 G HN 0.322 8.600 8.290 -0.019 0.000 0.685 200 D N 1.848 122.238 120.400 -0.017 0.000 2.493 200 D HA 0.229 4.861 4.640 -0.014 0.000 0.235 200 D C 0.007 176.302 176.300 -0.009 0.000 1.117 200 D CA -0.256 53.736 54.000 -0.013 0.000 0.930 200 D CB -1.028 39.765 40.800 -0.012 0.000 1.010 200 D HN -0.113 8.248 8.370 -0.016 0.000 0.514 201 K N 0.000 120.395 120.400 -0.008 0.000 2.780 201 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 201 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 201 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 201 K HN 0.000 8.244 8.250 -0.010 0.000 0.543