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 3i71_1_B DATA FIRST_RESID 108 DATA SEQUENCE AESADELLAL LTSVRQGMTA GEVAAHFGWP LEKARNALEQ LFSAGTLRKR DATA SEQUENCE SSRYRLKP 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 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A C 0.000 177.576 177.584 -0.013 0.000 1.274 108 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 108 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 109 E N 0.653 120.846 120.200 -0.012 0.000 2.058 109 E HA -0.210 4.142 4.350 0.003 0.000 0.194 109 E C 2.370 178.961 176.600 -0.015 0.000 0.997 109 E CA 1.900 58.294 56.400 -0.011 0.000 0.801 109 E CB -0.043 29.651 29.700 -0.011 0.000 0.746 109 E HN 0.862 9.222 8.360 0.000 0.000 0.450 110 S N 1.007 116.695 115.700 -0.020 0.000 2.368 110 S HA -0.094 4.378 4.470 0.003 0.000 0.225 110 S C 2.308 176.887 174.600 -0.035 0.000 1.030 110 S CA 1.200 59.383 58.200 -0.029 0.000 0.999 110 S CB -0.261 62.919 63.200 -0.033 0.000 0.844 110 S HN 0.270 8.580 8.310 0.000 0.000 0.459 111 A N 2.440 125.242 122.820 -0.030 0.000 1.908 111 A HA -0.150 4.172 4.320 0.003 0.000 0.218 111 A C 2.006 179.571 177.584 -0.031 0.000 1.181 111 A CA 1.819 53.837 52.037 -0.032 0.000 0.627 111 A CB -0.941 18.044 19.000 -0.025 0.000 0.818 111 A HN 0.561 8.711 8.150 0.000 0.000 0.445 112 D N -0.397 119.990 120.400 -0.022 0.000 2.117 112 D HA -0.110 4.532 4.640 0.003 0.000 0.198 112 D C 1.940 178.235 176.300 -0.010 0.000 0.982 112 D CA 1.385 55.376 54.000 -0.014 0.000 0.828 112 D CB -0.385 40.411 40.800 -0.008 0.000 0.967 112 D HN 0.661 9.031 8.370 0.000 0.000 0.464 113 E N 0.277 120.472 120.200 -0.007 0.000 2.077 113 E HA -0.153 4.199 4.350 0.003 0.000 0.193 113 E C 2.104 178.663 176.600 -0.069 0.000 0.989 113 E CA 0.353 56.760 56.400 0.012 0.000 0.800 113 E CB -0.072 29.643 29.700 0.024 0.000 0.746 113 E HN 0.089 8.449 8.360 0.000 0.000 0.452 114 L N 1.107 122.272 121.223 -0.096 0.000 2.046 114 L HA -0.140 4.202 4.340 0.003 0.000 0.208 114 L C 2.179 178.977 176.870 -0.121 0.000 1.077 114 L CA 1.274 56.028 54.840 -0.143 0.000 0.747 114 L CB -0.443 41.551 42.059 -0.108 0.000 0.896 114 L HN 0.126 8.356 8.230 0.000 0.000 0.432 115 L N -0.152 121.027 121.223 -0.072 0.000 2.083 115 L HA -0.064 4.278 4.340 0.003 0.000 0.209 115 L C 2.497 179.338 176.870 -0.049 0.000 1.083 115 L CA 2.008 56.817 54.840 -0.053 0.000 0.752 115 L CB -1.140 40.899 42.059 -0.032 0.000 0.899 115 L HN 0.287 8.517 8.230 0.000 0.000 0.433 116 A N -0.593 122.206 122.820 -0.034 0.000 1.902 116 A HA -0.217 4.105 4.320 0.003 0.000 0.217 116 A C 2.260 179.827 177.584 -0.029 0.000 1.181 116 A CA 1.989 54.029 52.037 0.004 0.000 0.623 116 A CB -1.028 18.020 19.000 0.080 0.000 0.818 116 A HN 0.500 8.650 8.150 0.000 0.000 0.443 117 L N -0.181 120.935 121.223 -0.179 0.000 1.994 117 L HA -0.111 4.231 4.340 0.003 0.000 0.208 117 L C 2.300 179.091 176.870 -0.132 0.000 1.071 117 L CA 1.810 56.478 54.840 -0.286 0.000 0.745 117 L CB -0.465 41.224 42.059 -0.617 0.000 0.892 117 L HN 0.398 8.628 8.230 0.000 0.000 0.431 118 L N -1.062 120.092 121.223 -0.115 0.000 2.083 118 L HA -0.203 4.139 4.340 0.003 0.000 0.209 118 L C 2.353 179.201 176.870 -0.037 0.000 1.083 118 L CA 1.666 56.465 54.840 -0.068 0.000 0.752 118 L CB -1.113 40.909 42.059 -0.062 0.000 0.899 118 L HN 0.315 8.545 8.230 0.000 0.000 0.433 119 T N -0.811 113.724 114.554 -0.031 0.000 2.777 119 T HA -0.167 4.185 4.350 0.003 0.000 0.266 119 T C 2.152 176.849 174.700 -0.005 0.000 1.040 119 T CA 1.625 63.716 62.100 -0.014 0.000 1.141 119 T CB -0.210 68.653 68.868 -0.010 0.000 0.868 119 T HN 0.549 8.789 8.240 0.000 0.000 0.444 120 S N 1.306 117.007 115.700 0.001 0.000 2.399 120 S HA -0.086 4.386 4.470 0.003 0.000 0.231 120 S C 2.155 176.763 174.600 0.014 0.000 1.022 120 S CA 0.901 59.111 58.200 0.015 0.000 0.983 120 S CB -0.910 62.315 63.200 0.041 0.000 0.803 120 S HN 0.274 8.584 8.310 0.000 0.000 0.480 121 V N 2.328 122.246 119.914 0.008 0.000 2.392 121 V HA -0.175 3.947 4.120 0.003 0.000 0.249 121 V C 2.934 179.037 176.094 0.015 0.000 1.059 121 V CA 2.332 64.642 62.300 0.015 0.000 1.051 121 V CB -0.840 30.987 31.823 0.008 0.000 0.658 121 V HN 0.631 8.821 8.190 0.000 0.000 0.455 122 R N -0.836 119.669 120.500 0.007 0.000 2.090 122 R HA -0.051 4.291 4.340 0.003 0.000 0.219 122 R C 2.229 178.533 176.300 0.007 0.000 1.100 122 R CA 0.886 56.991 56.100 0.007 0.000 0.991 122 R CB -0.046 30.256 30.300 0.003 0.000 0.893 122 R HN 0.402 8.672 8.270 0.000 0.000 0.443 123 Q N -0.235 119.568 119.800 0.004 0.000 2.354 123 Q HA 0.215 4.557 4.340 0.003 0.000 0.203 123 Q C 0.063 176.063 176.000 -0.001 0.000 0.933 123 Q CA 0.974 56.777 55.803 0.001 0.000 0.901 123 Q CB 1.460 30.198 28.738 -0.000 0.000 1.007 123 Q HN 0.498 8.768 8.270 0.000 0.000 0.495 124 G N 1.583 110.384 108.800 0.002 0.000 2.462 124 G HA2 0.129 4.091 3.960 0.003 0.000 0.424 124 G HA3 0.129 4.091 3.960 0.003 0.000 0.424 124 G C -0.739 174.163 174.900 0.004 0.000 1.573 124 G CA -0.497 44.601 45.100 -0.004 0.000 0.913 124 G HN 0.079 8.369 8.290 0.000 0.000 0.672 125 M N 0.803 120.408 119.600 0.008 0.000 2.591 125 M HA 0.898 5.380 4.480 0.003 0.000 0.306 125 M C 0.145 176.450 176.300 0.009 0.000 1.190 125 M CA -0.721 54.594 55.300 0.026 0.000 0.889 125 M CB 2.351 34.985 32.600 0.057 0.000 1.728 125 M HN 0.939 9.229 8.290 0.000 0.000 0.458 126 T N -0.789 113.773 114.554 0.013 0.000 2.945 126 T HA 0.700 5.052 4.350 0.003 0.000 0.286 126 T C 0.975 175.686 174.700 0.018 0.000 1.025 126 T CA -0.293 61.805 62.100 -0.002 0.000 1.039 126 T CB 1.715 70.573 68.868 -0.016 0.000 1.068 126 T HN 0.815 9.055 8.240 0.000 0.000 0.497 127 A N 1.447 124.276 122.820 0.015 0.000 1.940 127 A HA 0.140 4.462 4.320 0.003 0.000 0.219 127 A C 2.385 179.993 177.584 0.041 0.000 1.176 127 A CA 1.957 54.019 52.037 0.040 0.000 0.631 127 A CB -1.687 17.334 19.000 0.034 0.000 0.814 127 A HN 1.134 9.284 8.150 0.000 0.000 0.446 128 G N -0.477 108.331 108.800 0.013 0.000 2.446 128 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 128 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 128 G C 1.436 176.317 174.900 -0.033 0.000 1.168 128 G CA 1.084 46.181 45.100 -0.004 0.000 0.771 128 G HN 0.651 8.941 8.290 0.000 0.000 0.551 129 E N -0.236 119.942 120.200 -0.037 0.000 2.077 129 E HA -0.071 4.281 4.350 0.003 0.000 0.193 129 E C 2.757 179.324 176.600 -0.054 0.000 0.989 129 E CA 0.934 57.276 56.400 -0.097 0.000 0.800 129 E CB -0.138 29.558 29.700 -0.007 0.000 0.746 129 E HN 0.271 8.631 8.360 0.000 0.000 0.452 130 V N 1.355 121.316 119.914 0.079 0.000 2.343 130 V HA -0.298 3.824 4.120 0.003 0.000 0.247 130 V C 2.306 178.455 176.094 0.092 0.000 1.051 130 V CA 1.856 64.250 62.300 0.157 0.000 1.036 130 V CB -0.752 31.149 31.823 0.130 0.000 0.654 130 V HN 0.343 8.533 8.190 0.000 0.000 0.451 131 A N -0.024 122.842 122.820 0.076 0.000 1.908 131 A HA -0.154 4.168 4.320 0.003 0.000 0.218 131 A C 2.420 180.012 177.584 0.013 0.000 1.181 131 A CA 2.259 54.357 52.037 0.101 0.000 0.627 131 A CB -0.780 18.286 19.000 0.110 0.000 0.818 131 A HN 0.581 8.731 8.150 0.000 0.000 0.445 132 A N -0.928 121.847 122.820 -0.075 0.000 1.898 132 A HA -0.130 4.192 4.320 0.003 0.000 0.216 132 A C 1.932 179.412 177.584 -0.172 0.000 1.181 132 A CA 1.707 53.656 52.037 -0.146 0.000 0.620 132 A CB -0.898 17.959 19.000 -0.237 0.000 0.819 132 A HN 0.729 8.879 8.150 0.000 0.000 0.442 133 H N -2.576 116.437 119.070 -0.096 0.000 2.357 133 H HA -0.014 4.544 4.556 0.003 0.000 0.301 133 H C 1.413 176.522 175.328 -0.364 0.000 1.082 133 H CA 1.669 57.592 56.048 -0.209 0.000 1.342 133 H CB -0.119 29.503 29.762 -0.233 0.000 1.389 133 H HN 0.531 8.811 8.280 0.000 0.000 0.511 134 F N -0.239 119.495 119.950 -0.360 0.000 2.789 134 F HA 0.168 4.697 4.527 0.003 0.000 0.300 134 F C 1.601 177.112 175.800 -0.480 0.000 1.132 134 F CA 0.620 58.197 58.000 -0.705 0.000 1.404 134 F CB 0.314 38.167 39.000 -1.911 0.000 1.114 134 F HN 0.205 8.505 8.300 0.000 0.000 0.584 135 G N 0.114 108.864 108.800 -0.085 0.000 2.338 135 G HA2 -0.282 3.680 3.960 0.003 0.000 0.296 135 G HA3 -0.282 3.680 3.960 0.003 0.000 0.296 135 G C -0.340 174.708 174.900 0.246 0.000 1.040 135 G CA -0.228 44.906 45.100 0.058 0.000 1.004 135 G HN 0.184 8.474 8.290 0.000 0.000 0.509 136 W N -0.774 120.598 121.300 0.119 0.000 2.647 136 W HA 0.590 5.251 4.660 0.003 0.000 0.353 136 W C -1.831 174.711 176.519 0.038 0.000 1.080 136 W CA -3.076 54.311 57.345 0.070 0.000 1.208 136 W CB 0.366 29.853 29.460 0.045 0.000 1.396 136 W HN 0.051 8.231 8.180 0.000 0.000 0.573 137 P HA 0.001 4.421 4.420 0.000 0.000 0.272 137 P C 1.001 178.385 177.300 0.141 0.000 1.223 137 P CA -0.258 62.927 63.100 0.140 0.000 0.784 137 P CB 0.839 32.583 31.700 0.073 0.000 0.923 138 L N 1.978 123.258 121.223 0.096 0.000 2.043 138 L HA -0.215 4.127 4.340 0.003 0.000 0.212 138 L C 2.239 179.149 176.870 0.068 0.000 1.075 138 L CA 1.965 56.854 54.840 0.082 0.000 0.752 138 L CB -0.837 41.253 42.059 0.051 0.000 0.891 138 L HN 0.492 8.722 8.230 0.000 0.000 0.432 139 E N -0.775 119.450 120.200 0.042 0.000 2.150 139 E HA -0.285 4.067 4.350 0.003 0.000 0.193 139 E C 2.201 178.800 176.600 -0.002 0.000 0.985 139 E CA 1.170 57.580 56.400 0.017 0.000 0.814 139 E CB 0.005 29.707 29.700 0.003 0.000 0.752 139 E HN 0.488 8.848 8.360 0.000 0.000 0.466 140 K N 0.049 120.441 120.400 -0.014 0.000 2.062 140 K HA -0.083 4.239 4.320 0.003 0.000 0.205 140 K C 2.020 178.590 176.600 -0.050 0.000 1.051 140 K CA 0.971 57.192 56.287 -0.111 0.000 0.941 140 K CB -0.085 32.283 32.500 -0.220 0.000 0.719 140 K HN 0.082 8.332 8.250 0.000 0.000 0.440 141 A N 1.592 124.509 122.820 0.161 0.000 1.877 141 A HA -0.153 4.169 4.320 0.003 0.000 0.216 141 A C 2.118 179.776 177.584 0.123 0.000 1.186 141 A CA 1.337 53.540 52.037 0.275 0.000 0.620 141 A CB -0.473 18.692 19.000 0.274 0.000 0.822 141 A HN 0.292 8.442 8.150 0.000 0.000 0.443 142 R N -0.513 120.031 120.500 0.073 0.000 2.073 142 R HA -0.112 4.230 4.340 0.003 0.000 0.234 142 R C 2.154 178.474 176.300 0.032 0.000 1.134 142 R CA 1.397 57.524 56.100 0.045 0.000 0.952 142 R CB -0.474 29.846 30.300 0.032 0.000 0.850 142 R HN 0.604 8.874 8.270 0.000 0.000 0.433 143 N N 0.384 119.089 118.700 0.008 0.000 2.104 143 N HA -0.182 4.561 4.740 0.003 0.000 0.190 143 N C 1.747 177.251 175.510 -0.011 0.000 1.024 143 N CA 1.464 54.508 53.050 -0.011 0.000 0.853 143 N CB -0.052 38.404 38.487 -0.051 0.000 1.008 143 N HN 0.214 8.594 8.380 0.000 0.000 0.424 144 A N 1.536 124.341 122.820 -0.026 0.000 1.865 144 A HA -0.128 4.194 4.320 0.003 0.000 0.217 144 A C 2.381 179.991 177.584 0.044 0.000 1.191 144 A CA 1.121 53.151 52.037 -0.012 0.000 0.623 144 A CB -0.856 18.154 19.000 0.017 0.000 0.826 144 A HN 0.232 8.382 8.150 0.000 0.000 0.444 145 L N -0.778 120.484 121.223 0.066 0.000 2.056 145 L HA -0.162 4.181 4.340 0.003 0.000 0.207 145 L C 2.699 179.635 176.870 0.110 0.000 1.078 145 L CA 1.281 56.167 54.840 0.077 0.000 0.749 145 L CB -0.485 41.606 42.059 0.053 0.000 0.901 145 L HN 0.355 8.585 8.230 0.000 0.000 0.433 146 E N -0.046 120.215 120.200 0.102 0.000 2.106 146 E HA -0.226 4.126 4.350 0.003 0.000 0.192 146 E C 2.192 178.887 176.600 0.158 0.000 0.984 146 E CA 1.118 57.618 56.400 0.166 0.000 0.806 146 E CB -0.114 29.654 29.700 0.114 0.000 0.750 146 E HN 0.589 8.949 8.360 0.000 0.000 0.458 147 Q N 0.128 119.979 119.800 0.084 0.000 2.079 147 Q HA -0.035 4.307 4.340 0.003 0.000 0.200 147 Q C 2.421 178.455 176.000 0.057 0.000 0.974 147 Q CA 0.817 56.649 55.803 0.048 0.000 0.840 147 Q CB -0.010 28.736 28.738 0.013 0.000 0.898 147 Q HN 0.253 8.523 8.270 0.000 0.000 0.430 148 L N -0.432 120.841 121.223 0.084 0.000 2.156 148 L HA -0.126 4.216 4.340 0.003 0.000 0.208 148 L C 2.246 179.200 176.870 0.139 0.000 1.095 148 L CA 0.532 55.426 54.840 0.090 0.000 0.770 148 L CB -0.383 41.728 42.059 0.088 0.000 0.914 148 L HN 0.238 8.468 8.230 0.000 0.000 0.439 149 F N 0.673 120.630 119.950 0.012 0.000 2.075 149 F HA -0.248 4.280 4.527 0.001 0.000 0.297 149 F C 2.823 178.628 175.800 0.009 0.000 1.113 149 F CA 1.692 59.700 58.000 0.012 0.000 1.218 149 F CB -0.601 38.407 39.000 0.013 0.000 0.984 149 F HN -0.067 8.233 8.300 0.000 0.000 0.472 150 S N -0.038 115.569 115.700 -0.154 0.000 2.387 150 S HA -0.194 4.278 4.470 0.003 0.000 0.230 150 S C 2.150 176.659 174.600 -0.152 0.000 1.035 150 S CA 1.275 59.339 58.200 -0.226 0.000 1.014 150 S CB -0.812 62.330 63.200 -0.096 0.000 0.836 150 S HN 0.527 8.837 8.310 0.000 0.000 0.466 151 A N -0.495 122.284 122.820 -0.068 0.000 2.167 151 A HA 0.447 4.769 4.320 0.003 0.000 0.214 151 A C 1.718 179.278 177.584 -0.039 0.000 1.151 151 A CA 1.112 53.125 52.037 -0.041 0.000 0.735 151 A CB -0.903 18.092 19.000 -0.008 0.000 0.802 151 A HN 1.351 9.501 8.150 0.000 0.000 0.467 152 G N -2.321 106.449 108.800 -0.050 0.000 2.157 152 G HA2 -0.261 3.701 3.960 0.003 0.000 0.239 152 G HA3 -0.261 3.701 3.960 0.003 0.000 0.239 152 G C 0.865 175.779 174.900 0.023 0.000 0.982 152 G CA 0.888 45.970 45.100 -0.030 0.000 0.650 152 G HN 0.435 8.725 8.290 0.000 0.000 0.527 153 T N 0.197 114.778 114.554 0.045 0.000 2.896 153 T HA 0.320 4.672 4.350 0.003 0.000 0.263 153 T C 1.148 175.901 174.700 0.088 0.000 1.050 153 T CA 1.125 63.261 62.100 0.060 0.000 1.140 153 T CB 0.160 69.065 68.868 0.062 0.000 0.877 153 T HN 0.388 8.628 8.240 0.000 0.000 0.457 154 L N 0.501 121.810 121.223 0.143 0.000 2.323 154 L HA 0.567 4.909 4.340 0.003 0.000 0.265 154 L C -0.074 176.962 176.870 0.276 0.000 1.012 154 L CA -1.184 53.759 54.840 0.171 0.000 0.820 154 L CB 2.120 44.281 42.059 0.170 0.000 1.334 154 L HN -0.124 8.105 8.230 0.000 0.000 0.427 155 R N 1.005 121.619 120.500 0.189 0.000 2.643 155 R HA 0.582 4.924 4.340 0.003 0.000 0.272 155 R C -0.886 175.408 176.300 -0.010 0.000 0.995 155 R CA -0.881 55.342 56.100 0.204 0.000 1.032 155 R CB 2.017 32.385 30.300 0.113 0.000 1.126 155 R HN 0.407 8.677 8.270 0.000 0.000 0.505 156 K N 1.408 121.703 120.400 -0.174 0.000 2.427 156 K HA 0.349 4.671 4.320 0.003 0.000 0.252 156 K C -1.026 175.443 176.600 -0.219 0.000 0.931 156 K CA -0.693 55.326 56.287 -0.446 0.000 0.793 156 K CB 1.655 33.417 32.500 -1.229 0.000 1.211 156 K HN 0.458 8.708 8.250 0.000 0.000 0.426 157 R N 2.113 122.516 120.500 -0.161 0.000 2.265 157 R HA 0.271 4.613 4.340 0.003 0.000 0.328 157 R C -0.546 175.691 176.300 -0.105 0.000 0.969 157 R CA -0.577 55.468 56.100 -0.093 0.000 0.832 157 R CB 1.833 32.097 30.300 -0.061 0.000 1.139 157 R HN 0.574 8.844 8.270 0.000 0.000 0.457 158 S N 1.398 117.052 115.700 -0.077 0.000 2.585 158 S HA 0.026 4.498 4.470 0.003 0.000 0.273 158 S C 0.420 174.989 174.600 -0.052 0.000 1.339 158 S CA -0.465 57.699 58.200 -0.060 0.000 1.028 158 S CB 0.933 64.126 63.200 -0.012 0.000 0.906 158 S HN 0.678 8.988 8.310 0.000 0.000 0.528 159 S N 2.127 117.792 115.700 -0.059 0.000 2.560 159 S HA 0.282 4.754 4.470 0.003 0.000 0.284 159 S C -0.183 174.350 174.600 -0.111 0.000 1.327 159 S CA -0.457 57.666 58.200 -0.128 0.000 1.055 159 S CB 0.300 63.395 63.200 -0.176 0.000 0.868 159 S HN 0.695 9.005 8.310 0.000 0.000 0.506 160 R N 1.493 121.877 120.500 -0.192 0.000 2.621 160 R HA 0.502 4.844 4.340 0.003 0.000 0.292 160 R C -1.843 174.342 176.300 -0.193 0.000 0.969 160 R CA -0.684 55.370 56.100 -0.077 0.000 0.887 160 R CB 1.055 31.335 30.300 -0.032 0.000 1.180 160 R HN 0.781 9.051 8.270 0.000 0.000 0.450 161 Y N 3.196 123.494 120.300 -0.004 0.000 2.377 161 Y HA 0.489 5.041 4.550 0.003 0.000 0.339 161 Y C 0.230 176.129 175.900 -0.002 0.000 1.011 161 Y CA -0.612 57.487 58.100 -0.003 0.000 1.093 161 Y CB 1.573 40.032 38.460 -0.002 0.000 1.201 161 Y HN 0.489 8.769 8.280 0.000 0.000 0.455 162 R N 1.892 122.474 120.500 0.137 0.000 2.799 162 R HA 0.563 4.906 4.340 0.003 0.000 0.270 162 R C -1.700 174.641 176.300 0.067 0.000 1.010 162 R CA -1.051 55.098 56.100 0.081 0.000 0.916 162 R CB 1.105 31.431 30.300 0.042 0.000 1.228 162 R HN 0.479 8.749 8.270 0.000 0.000 0.469 163 L N 2.296 123.547 121.223 0.046 0.000 2.525 163 L HA 0.120 4.462 4.340 0.003 0.000 0.278 163 L C 0.615 177.502 176.870 0.028 0.000 1.218 163 L CA 0.684 55.545 54.840 0.035 0.000 0.878 163 L CB 0.335 42.408 42.059 0.024 0.000 1.127 163 L HN 0.676 8.906 8.230 0.000 0.000 0.492 164 K N 3.703 124.119 120.400 0.026 0.000 2.319 164 K HA 0.203 4.525 4.320 0.003 0.000 0.265 164 K C -1.748 174.859 176.600 0.013 0.000 1.000 164 K CA -1.145 55.153 56.287 0.018 0.000 0.943 164 K CB 0.231 32.741 32.500 0.017 0.000 0.950 164 K HN 0.481 8.731 8.250 0.000 0.000 0.485 165 P HA 0.000 4.420 4.420 0.000 0.000 0.216 165 P CA 0.000 63.104 63.100 0.007 0.000 0.800 165 P CB 0.000 31.703 31.700 0.005 0.000 0.726