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 1q1o_1_A DATA FIRST_RESID 757 DATA SEQUENCE GPLGSILFRI SYNNNSNNTS SSEIFTLLVE KVWNFDDLIM AINSKISNTH DATA SEQUENCE NNNISPITKI KYQDEDGDFV VLGSDEDWNV AKEMLAENNE KFLNIRLY 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 757 G HA2 0.000 nan 3.960 nan 0.000 0.244 757 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 757 G C 0.000 174.888 174.900 -0.021 0.000 0.946 757 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 758 P HA 0.057 4.472 4.420 -0.007 0.000 0.226 758 P C -1.356 175.938 177.300 -0.010 0.000 1.153 758 P CA 0.387 63.482 63.100 -0.007 0.000 0.777 758 P CB 0.782 32.482 31.700 0.000 0.000 0.794 759 L N -1.333 119.882 121.223 -0.013 0.000 2.367 759 L HA -0.068 4.267 4.340 -0.008 0.000 0.275 759 L C 1.100 177.954 176.870 -0.026 0.000 1.129 759 L CA 1.198 56.029 54.840 -0.014 0.000 0.839 759 L CB 0.060 42.113 42.059 -0.011 0.000 1.133 759 L HN -0.637 7.536 8.230 -0.013 0.049 0.453 760 G N 4.122 112.907 108.800 -0.026 0.000 2.368 760 G HA2 -0.357 3.584 3.960 -0.032 0.000 0.290 760 G HA3 -0.357 3.577 3.960 -0.043 0.000 0.290 760 G C -1.339 173.521 174.900 -0.066 0.000 1.098 760 G CA 0.100 45.176 45.100 -0.040 0.000 1.073 760 G HN 0.577 8.858 8.290 -0.016 0.000 0.511 761 S N -2.754 112.918 115.700 -0.048 0.000 2.588 761 S HA 0.559 5.103 4.470 -0.121 -0.146 0.269 761 S C -1.774 172.826 174.600 0.000 0.000 1.157 761 S CA -1.296 56.865 58.200 -0.066 0.000 0.824 761 S CB 3.578 66.734 63.200 -0.072 0.000 1.126 761 S HN -0.563 7.733 8.310 -0.023 0.000 0.464 762 I N -1.506 119.078 120.570 0.023 0.000 2.499 762 I HA 0.301 4.666 4.170 0.137 -0.113 0.288 762 I C -1.387 174.859 176.117 0.214 0.000 1.048 762 I CA -0.952 60.431 61.300 0.138 0.000 1.062 762 I CB 4.177 42.298 38.000 0.202 0.000 1.238 762 I HN 0.067 8.239 8.210 -0.040 0.014 0.426 763 L N 6.779 128.157 121.223 0.257 0.000 2.485 763 L HA 0.128 4.606 4.340 0.231 0.000 0.279 763 L C -2.211 174.909 176.870 0.416 0.000 1.124 763 L CA -0.158 54.854 54.840 0.287 0.000 0.888 763 L CB -0.678 41.533 42.059 0.254 0.000 1.217 763 L HN 0.133 8.508 8.230 0.242 0.000 0.464 764 F N 8.015 128.058 119.950 0.156 0.000 2.415 764 F HA 0.315 4.952 4.527 0.183 0.000 0.348 764 F C -1.409 174.491 175.800 0.167 0.000 1.119 764 F CA -1.371 56.730 58.000 0.169 0.000 1.069 764 F CB 2.757 41.851 39.000 0.157 0.000 1.124 764 F HN 0.306 8.859 8.300 0.422 0.000 0.472 765 R N 4.126 124.663 120.500 0.062 0.000 2.445 765 R HA 0.921 5.605 4.340 0.123 -0.270 0.308 765 R C -0.996 175.307 176.300 0.005 0.000 0.961 765 R CA -1.723 54.417 56.100 0.066 0.000 0.862 765 R CB 2.137 32.478 30.300 0.070 0.000 1.144 765 R HN 0.192 8.370 8.270 -0.154 0.000 0.447 766 I N 3.648 124.227 120.570 0.015 0.000 2.466 766 I HA 0.231 4.528 4.170 -0.029 -0.145 0.279 766 I C -0.335 175.656 176.117 -0.209 0.000 1.033 766 I CA -0.605 60.679 61.300 -0.027 0.000 1.123 766 I CB 1.174 39.261 38.000 0.144 0.000 1.237 766 I HN 0.145 8.370 8.210 0.025 0.000 0.460 767 S N 7.517 123.101 115.700 -0.193 0.000 4.120 767 S HA -0.019 4.409 4.470 -0.289 -0.131 0.215 767 S C -0.551 173.912 174.600 -0.229 0.000 1.347 767 S CA -0.908 57.148 58.200 -0.240 0.000 0.889 767 S CB -1.114 61.961 63.200 -0.208 0.000 1.585 767 S HN -0.204 8.011 8.310 -0.159 0.000 0.447 768 Y N 6.942 127.018 120.300 -0.374 0.000 2.713 768 Y HA -0.246 4.209 4.550 -0.158 0.000 0.341 768 Y C -2.088 173.707 175.900 -0.176 0.000 1.167 768 Y CA 0.640 58.608 58.100 -0.221 0.000 1.503 768 Y CB 0.229 38.616 38.460 -0.122 0.000 1.199 768 Y HN -0.250 7.766 8.280 -0.364 0.046 0.525 769 N N 7.473 125.788 118.700 -0.641 0.000 2.489 769 N HA 0.045 4.545 4.740 -0.400 0.000 0.284 769 N C -0.854 174.224 175.510 -0.720 0.000 1.158 769 N CA -0.011 52.716 53.050 -0.539 0.000 0.965 769 N CB 2.086 40.364 38.487 -0.348 0.000 1.195 769 N HN 0.132 8.191 8.380 -0.536 0.000 0.506 770 N N 1.425 119.888 118.700 -0.394 0.000 2.176 770 N HA -0.118 4.440 4.740 -0.304 0.000 0.187 770 N C -0.079 175.335 175.510 -0.160 0.000 1.043 770 N CA 2.811 55.716 53.050 -0.242 0.000 0.851 770 N CB 0.673 39.115 38.487 -0.076 0.000 1.018 770 N HN 0.139 8.354 8.380 -0.276 0.000 0.436 771 N N -3.152 115.477 118.700 -0.119 0.000 2.036 771 N HA 0.086 4.781 4.740 -0.074 0.000 0.228 771 N C -1.861 173.605 175.510 -0.073 0.000 1.368 771 N CA -0.215 52.789 53.050 -0.076 0.000 0.846 771 N CB 1.465 39.928 38.487 -0.039 0.000 1.145 771 N HN -0.321 7.987 8.380 -0.119 0.000 0.502 772 S N -1.903 113.738 115.700 -0.098 0.000 3.454 772 S HA -0.328 4.082 4.470 -0.099 0.000 0.508 772 S C -1.805 172.764 174.600 -0.052 0.000 0.738 772 S CA 0.845 58.994 58.200 -0.084 0.000 1.383 772 S CB -1.093 62.060 63.200 -0.078 0.000 0.945 772 S HN 0.058 8.291 8.310 -0.128 0.000 0.768 773 N N 4.418 123.090 118.700 -0.047 0.000 3.439 773 N HA 0.037 4.762 4.740 -0.025 0.000 0.313 773 N C -0.774 174.720 175.510 -0.027 0.000 1.598 773 N CA -0.976 52.056 53.050 -0.030 0.000 0.830 773 N CB 1.763 40.236 38.487 -0.024 0.000 1.849 773 N HN -0.135 8.211 8.380 -0.057 0.000 0.598 774 N N -1.021 117.668 118.700 -0.018 0.000 2.453 774 N HA -0.094 4.637 4.740 -0.015 0.000 0.183 774 N C -0.431 175.069 175.510 -0.016 0.000 1.041 774 N CA 1.611 54.652 53.050 -0.015 0.000 0.900 774 N CB 0.361 38.842 38.487 -0.010 0.000 0.961 774 N HN 0.075 8.446 8.380 -0.015 0.000 0.443 775 T N -2.427 112.116 114.554 -0.018 0.000 3.395 775 T HA 0.179 4.518 4.350 -0.019 0.000 0.330 775 T C -1.585 173.103 174.700 -0.020 0.000 1.076 775 T CA 0.408 62.498 62.100 -0.017 0.000 1.070 775 T CB 0.664 69.526 68.868 -0.008 0.000 1.119 775 T HN -0.628 7.542 8.240 -0.020 0.058 0.462 776 S N 5.403 121.087 115.700 -0.026 0.000 2.290 776 S HA 0.023 4.484 4.470 -0.014 0.000 0.266 776 S C -1.213 173.371 174.600 -0.028 0.000 0.995 776 S CA 0.033 58.214 58.200 -0.031 0.000 1.482 776 S CB 0.382 63.546 63.200 -0.061 0.000 1.176 776 S HN 0.179 8.473 8.310 -0.027 0.000 0.599 777 S N 1.524 117.206 115.700 -0.031 0.000 3.454 777 S HA -0.127 4.325 4.470 -0.030 0.000 0.508 777 S C -0.834 173.737 174.600 -0.048 0.000 0.738 777 S CA 0.776 58.960 58.200 -0.027 0.000 1.383 777 S CB -0.252 62.947 63.200 -0.002 0.000 0.945 777 S HN -0.025 8.266 8.310 -0.032 0.000 0.768 778 S N 3.262 118.915 115.700 -0.079 0.000 2.572 778 S HA -0.099 4.407 4.470 -0.142 -0.122 0.279 778 S C -0.249 174.280 174.600 -0.118 0.000 1.341 778 S CA 0.494 58.622 58.200 -0.120 0.000 1.043 778 S CB 0.833 63.947 63.200 -0.143 0.000 0.887 778 S HN -0.164 8.103 8.310 -0.073 0.000 0.516 779 E N 3.782 123.880 120.200 -0.169 0.000 2.191 779 E HA 0.276 4.527 4.350 -0.164 0.000 0.263 779 E C -1.963 174.287 176.600 -0.584 0.000 0.881 779 E CA -1.066 55.178 56.400 -0.260 0.000 0.757 779 E CB 2.815 32.433 29.700 -0.137 0.000 1.147 779 E HN -0.114 8.145 8.360 -0.168 0.000 0.414 780 I N 3.822 124.140 120.570 -0.419 0.000 2.328 780 I HA 0.225 4.275 4.170 -0.527 -0.196 0.287 780 I C -0.412 175.539 176.117 -0.277 0.000 1.012 780 I CA -1.069 59.993 61.300 -0.397 0.000 1.195 780 I CB 0.489 38.395 38.000 -0.158 0.000 1.350 780 I HN 0.328 8.395 8.210 -0.238 0.000 0.464 781 F N 7.394 127.371 119.950 0.045 0.000 2.377 781 F HA 0.279 4.825 4.527 0.031 0.000 0.328 781 F C -0.304 175.542 175.800 0.077 0.000 1.094 781 F CA -1.902 56.125 58.000 0.046 0.000 1.093 781 F CB 1.735 40.755 39.000 0.033 0.000 1.214 781 F HN -0.125 7.769 8.300 -0.678 0.000 0.518 782 T N 0.238 114.952 114.554 0.266 0.000 2.892 782 T HA 0.811 5.561 4.350 0.222 -0.267 0.311 782 T C -0.830 173.977 174.700 0.179 0.000 1.033 782 T CA -2.009 60.211 62.100 0.201 0.000 0.991 782 T CB 0.945 69.897 68.868 0.140 0.000 0.981 782 T HN -0.064 8.338 8.240 0.269 0.000 0.457 783 L N 2.881 124.226 121.223 0.204 0.000 2.362 783 L HA 0.585 4.988 4.340 0.105 0.000 0.271 783 L C -1.674 175.262 176.870 0.110 0.000 1.002 783 L CA -1.157 53.769 54.840 0.144 0.000 0.818 783 L CB 3.283 45.435 42.059 0.155 0.000 1.298 783 L HN -0.171 8.219 8.230 0.266 0.000 0.420 784 L N 3.011 124.247 121.223 0.023 0.000 2.363 784 L HA 0.111 4.624 4.340 0.014 -0.165 0.286 784 L C 0.040 176.768 176.870 -0.236 0.000 1.106 784 L CA -0.128 54.682 54.840 -0.050 0.000 0.859 784 L CB -0.675 41.348 42.059 -0.060 0.000 1.223 784 L HN 0.292 8.533 8.230 0.019 0.000 0.446 785 V N 6.775 126.545 119.914 -0.240 0.000 2.439 785 V HA -0.126 3.431 4.120 -0.938 0.000 0.271 785 V C -0.250 175.532 176.094 -0.520 0.000 1.040 785 V CA -0.661 61.328 62.300 -0.518 0.000 1.002 785 V CB -0.497 31.097 31.823 -0.380 0.000 1.000 785 V HN 0.718 8.865 8.190 -0.071 0.000 0.477 786 E N 7.103 126.708 120.200 -0.992 0.000 2.392 786 E HA -0.058 4.207 4.350 -0.388 -0.148 0.256 786 E C 0.975 177.423 176.600 -0.253 0.000 1.145 786 E CA 0.407 56.431 56.400 -0.628 0.000 0.929 786 E CB 0.682 29.890 29.700 -0.821 0.000 0.998 786 E HN 0.367 7.599 8.360 -1.880 0.000 0.442 787 K N 0.415 120.756 120.400 -0.098 0.000 2.400 787 K HA -0.012 4.373 4.320 0.108 0.000 0.194 787 K C 0.627 177.292 176.600 0.108 0.000 1.033 787 K CA 2.167 58.474 56.287 0.034 0.000 1.021 787 K CB 0.304 32.795 32.500 -0.015 0.000 0.808 787 K HN 0.664 8.837 8.250 -0.129 0.000 0.505 788 V N -5.407 114.558 119.914 0.085 0.000 3.421 788 V HA 0.065 4.277 4.120 0.153 0.000 0.316 788 V C -0.669 175.640 176.094 0.359 0.000 1.347 788 V CA -0.809 61.593 62.300 0.171 0.000 1.183 788 V CB -1.678 30.216 31.823 0.118 0.000 1.092 788 V HN -0.305 7.815 8.190 -0.027 0.054 0.433 789 W N 0.719 122.098 121.300 0.131 0.000 2.365 789 W HA 0.048 4.721 4.660 0.022 0.000 0.410 789 W C -0.711 175.900 176.519 0.154 0.000 1.634 789 W CA -0.879 56.511 57.345 0.073 0.000 1.761 789 W CB 2.089 31.530 29.460 -0.032 0.000 1.485 789 W HN -0.819 7.514 8.180 0.419 0.099 0.706 790 N N -3.151 115.646 118.700 0.161 0.000 3.102 790 N HA 0.077 5.028 4.740 0.351 0.000 0.299 790 N C -0.129 175.218 175.510 -0.272 0.000 1.482 790 N CA -0.937 52.162 53.050 0.083 0.000 0.785 790 N CB 3.222 41.757 38.487 0.079 0.000 1.680 790 N HN -0.338 8.031 8.380 -0.019 0.000 0.594 791 F N 0.983 120.784 119.950 -0.248 0.000 2.134 791 F HA -0.344 3.857 4.527 -0.543 0.000 0.299 791 F C 0.545 176.187 175.800 -0.263 0.000 1.097 791 F CA 3.520 61.342 58.000 -0.297 0.000 1.264 791 F CB 0.407 39.370 39.000 -0.061 0.000 1.001 791 F HN 0.484 8.923 8.300 0.232 0.000 0.479 792 D N -3.466 116.728 120.400 -0.343 0.000 2.117 792 D HA -0.262 4.011 4.640 -0.612 0.000 0.198 792 D C 1.871 177.886 176.300 -0.475 0.000 0.982 792 D CA 3.414 57.157 54.000 -0.428 0.000 0.828 792 D CB -1.756 38.925 40.800 -0.197 0.000 0.967 792 D HN 0.319 8.650 8.370 -0.066 0.000 0.464 793 D N -0.246 119.866 120.400 -0.480 0.000 2.219 793 D HA -0.184 4.064 4.640 -0.654 0.000 0.205 793 D C 2.095 177.881 176.300 -0.856 0.000 0.970 793 D CA 3.033 56.603 54.000 -0.717 0.000 0.851 793 D CB -0.234 40.050 40.800 -0.859 0.000 0.943 793 D HN 0.055 8.202 8.370 -0.371 0.000 0.488 794 L N 0.207 121.039 121.223 -0.651 0.000 2.023 794 L HA -0.187 3.936 4.340 -0.361 0.000 0.205 794 L C 1.381 177.999 176.870 -0.420 0.000 1.073 794 L CA 3.212 57.735 54.840 -0.530 0.000 0.745 794 L CB 0.259 41.877 42.059 -0.734 0.000 0.900 794 L HN -0.408 7.314 8.230 -0.618 0.137 0.435 795 I N -1.491 118.785 120.570 -0.491 0.000 2.567 795 I HA -0.475 3.560 4.170 -0.225 0.000 0.257 795 I C 1.182 177.134 176.117 -0.275 0.000 1.184 795 I CA 2.660 63.746 61.300 -0.356 0.000 1.451 795 I CB 0.225 37.937 38.000 -0.480 0.000 1.089 795 I HN -0.421 7.394 8.210 -0.658 0.000 0.441 796 M N 0.391 119.783 119.600 -0.346 0.000 2.156 796 M HA -0.439 3.906 4.480 -0.225 0.000 0.264 796 M C 1.317 177.470 176.300 -0.245 0.000 1.067 796 M CA 3.950 59.076 55.300 -0.290 0.000 1.131 796 M CB -0.256 32.136 32.600 -0.347 0.000 1.368 796 M HN -0.426 7.472 8.290 -0.442 0.127 0.416 797 A N -0.424 122.221 122.820 -0.291 0.000 1.933 797 A HA -0.248 3.988 4.320 -0.141 0.000 0.218 797 A C 2.148 179.702 177.584 -0.050 0.000 1.175 797 A CA 2.902 54.852 52.037 -0.145 0.000 0.628 797 A CB -0.746 18.243 19.000 -0.019 0.000 0.814 797 A HN -0.584 7.319 8.150 -0.412 0.000 0.444 798 I N -2.587 117.961 120.570 -0.036 0.000 2.226 798 I HA -0.645 3.578 4.170 0.089 0.000 0.245 798 I C 1.847 177.952 176.117 -0.020 0.000 1.100 798 I CA 3.929 65.249 61.300 0.034 0.000 1.374 798 I CB -0.533 37.515 38.000 0.081 0.000 1.057 798 I HN -0.522 7.627 8.210 -0.084 0.011 0.413 799 N N 0.313 118.976 118.700 -0.062 0.000 2.069 799 N HA -0.350 4.359 4.740 -0.052 0.000 0.191 799 N C 2.278 177.724 175.510 -0.106 0.000 1.031 799 N CA 3.451 56.456 53.050 -0.075 0.000 0.852 799 N CB -0.464 37.972 38.487 -0.084 0.000 1.018 799 N HN -0.543 7.786 8.380 -0.084 0.000 0.423 800 S N 0.066 115.699 115.700 -0.111 0.000 2.419 800 S HA -0.327 4.075 4.470 -0.112 0.000 0.233 800 S C 1.414 175.913 174.600 -0.169 0.000 1.016 800 S CA 3.522 61.650 58.200 -0.120 0.000 0.974 800 S CB -0.404 62.736 63.200 -0.099 0.000 0.786 800 S HN -0.372 7.873 8.310 -0.108 0.000 0.492 801 K N 1.175 121.459 120.400 -0.195 0.000 2.148 801 K HA -0.215 3.898 4.320 -0.344 0.000 0.204 801 K C 1.801 178.033 176.600 -0.614 0.000 1.050 801 K CA 2.303 58.369 56.287 -0.368 0.000 0.942 801 K CB -0.401 31.934 32.500 -0.274 0.000 0.724 801 K HN -0.682 7.354 8.250 -0.133 0.134 0.446 802 I N -2.138 118.184 120.570 -0.412 0.000 2.439 802 I HA -0.335 3.464 4.170 -0.618 0.000 0.251 802 I C 1.581 177.524 176.117 -0.290 0.000 1.139 802 I CA 3.188 64.227 61.300 -0.434 0.000 1.438 802 I CB -0.121 37.672 38.000 -0.344 0.000 1.085 802 I HN -0.635 7.300 8.210 -0.258 0.120 0.427 803 S N -0.792 114.787 115.700 -0.202 0.000 2.528 803 S HA -0.102 4.476 4.470 -0.075 -0.154 0.219 803 S C 1.254 175.780 174.600 -0.125 0.000 0.985 803 S CA 1.814 59.943 58.200 -0.119 0.000 0.914 803 S CB -0.058 63.087 63.200 -0.090 0.000 0.776 803 S HN -0.455 7.640 8.310 -0.202 0.093 0.526 804 N N 0.495 119.079 118.700 -0.194 0.000 2.270 804 N HA -0.107 4.562 4.740 -0.119 0.000 0.181 804 N C 1.328 176.747 175.510 -0.153 0.000 1.016 804 N CA 2.688 55.635 53.050 -0.172 0.000 0.870 804 N CB 0.405 38.763 38.487 -0.215 0.000 0.979 804 N HN -0.257 7.793 8.380 -0.263 0.173 0.431 805 T N -1.353 113.080 114.554 -0.203 0.000 3.045 805 T HA -0.014 4.290 4.350 -0.076 0.000 0.239 805 T C -0.174 174.535 174.700 0.016 0.000 1.008 805 T CA 1.265 63.294 62.100 -0.118 0.000 1.143 805 T CB 0.868 69.630 68.868 -0.177 0.000 0.894 805 T HN -0.670 7.390 8.240 -0.299 0.000 0.451 806 H N 3.492 122.497 119.070 -0.109 0.000 2.742 806 H HA 0.095 4.641 4.556 -0.016 0.000 0.302 806 H C 0.840 176.134 175.328 -0.057 0.000 1.069 806 H CA -0.947 55.067 56.048 -0.057 0.000 1.446 806 H CB 0.590 30.315 29.762 -0.062 0.000 1.462 806 H HN -0.526 7.718 8.280 -0.061 0.000 0.499 807 N N 5.848 124.575 118.700 0.046 0.000 2.309 807 N HA -0.234 4.503 4.740 -0.006 0.000 0.182 807 N C 0.189 175.673 175.510 -0.044 0.000 1.018 807 N CA 2.022 55.065 53.050 -0.012 0.000 0.876 807 N CB 0.193 38.669 38.487 -0.017 0.000 0.972 807 N HN 0.496 8.918 8.380 0.071 0.000 0.434 808 N N 1.303 119.944 118.700 -0.097 0.000 2.294 808 N HA -0.007 4.691 4.740 -0.069 0.000 0.248 808 N C -1.628 173.854 175.510 -0.046 0.000 1.300 808 N CA 0.538 53.532 53.050 -0.094 0.000 0.925 808 N CB 1.069 39.458 38.487 -0.163 0.000 1.188 808 N HN 0.007 8.261 8.380 -0.168 0.025 0.512 809 N N -0.509 118.173 118.700 -0.029 0.000 2.617 809 N HA 0.286 5.020 4.740 -0.011 0.000 0.263 809 N C -0.623 174.895 175.510 0.013 0.000 1.074 809 N CA -0.515 52.529 53.050 -0.010 0.000 0.841 809 N CB 0.219 38.696 38.487 -0.016 0.000 1.221 809 N HN 0.129 8.489 8.380 -0.034 0.000 0.529 810 I N -1.663 118.933 120.570 0.044 0.000 3.322 810 I HA 0.107 4.319 4.170 0.070 0.000 0.296 810 I C -0.345 175.810 176.117 0.063 0.000 1.101 810 I CA -0.699 60.650 61.300 0.082 0.000 1.166 810 I CB 0.657 38.765 38.000 0.180 0.000 1.475 810 I HN -0.122 8.114 8.210 0.044 0.000 0.665 811 S N 0.603 116.348 115.700 0.075 0.000 2.560 811 S HA 0.144 4.637 4.470 0.039 0.000 0.284 811 S C -1.303 173.332 174.600 0.058 0.000 1.327 811 S CA -0.819 57.415 58.200 0.057 0.000 1.055 811 S CB -0.057 63.179 63.200 0.059 0.000 0.868 811 S HN -0.015 8.350 8.310 0.091 0.000 0.506 812 P HA 0.013 4.442 4.420 0.014 0.000 0.265 812 P C -1.380 175.943 177.300 0.037 0.000 1.222 812 P CA -0.254 62.859 63.100 0.021 0.000 0.767 812 P CB 0.096 31.797 31.700 0.001 0.000 0.801 813 I N 4.243 124.842 120.570 0.048 0.000 2.575 813 I HA -0.018 4.204 4.170 0.087 0.000 0.285 813 I C 0.435 176.575 176.117 0.040 0.000 1.085 813 I CA -0.400 60.942 61.300 0.070 0.000 1.403 813 I CB -0.216 37.845 38.000 0.102 0.000 1.409 813 I HN -0.012 8.222 8.210 0.041 0.000 0.557 814 T N -1.090 113.505 114.554 0.067 0.000 3.328 814 T HA 0.075 4.423 4.350 -0.003 0.000 0.305 814 T C -0.908 173.876 174.700 0.140 0.000 0.939 814 T CA -0.863 61.273 62.100 0.060 0.000 0.950 814 T CB 1.477 70.380 68.868 0.059 0.000 1.182 814 T HN -0.100 8.197 8.240 0.095 0.000 0.545 815 K N 2.718 123.216 120.400 0.164 0.000 2.601 815 K HA 0.232 4.698 4.320 0.244 0.000 0.249 815 K C -2.754 174.015 176.600 0.283 0.000 0.966 815 K CA -0.330 56.083 56.287 0.211 0.000 0.827 815 K CB 1.825 34.415 32.500 0.149 0.000 1.178 815 K HN -0.638 7.703 8.250 0.151 0.000 0.437 816 I N 0.316 121.076 120.570 0.316 0.000 2.769 816 I HA 0.681 5.252 4.170 0.467 -0.121 0.298 816 I C -2.408 173.949 176.117 0.401 0.000 1.128 816 I CA -1.706 59.819 61.300 0.374 0.000 1.031 816 I CB 3.848 42.029 38.000 0.303 0.000 1.235 816 I HN -0.270 8.130 8.210 0.317 0.000 0.423 817 K N 2.169 122.841 120.400 0.454 0.000 2.274 817 K HA 0.706 5.384 4.320 0.346 -0.151 0.262 817 K C -0.575 176.239 176.600 0.356 0.000 0.961 817 K CA -1.670 54.841 56.287 0.374 0.000 0.833 817 K CB 2.813 35.529 32.500 0.361 0.000 1.102 817 K HN -0.285 8.272 8.250 0.512 0.000 0.436 818 Y N 1.854 122.297 120.300 0.238 0.000 2.453 818 Y HA 0.671 5.440 4.550 0.105 -0.156 0.326 818 Y C -1.434 174.569 175.900 0.170 0.000 1.186 818 Y CA -3.493 54.706 58.100 0.166 0.000 1.200 818 Y CB 2.257 40.817 38.460 0.166 0.000 1.247 818 Y HN 0.173 8.668 8.280 0.358 0.000 0.482 819 Q N 1.923 121.791 119.800 0.114 0.000 2.267 819 Q HA 0.020 4.432 4.340 -0.169 -0.173 0.255 819 Q C -0.186 175.773 176.000 -0.068 0.000 0.923 819 Q CA -0.413 55.350 55.803 -0.066 0.000 0.925 819 Q CB 1.878 30.573 28.738 -0.072 0.000 1.195 819 Q HN -0.151 8.223 8.270 0.174 0.000 0.417 820 D N 6.454 126.749 120.400 -0.174 0.000 2.496 820 D HA 0.031 4.701 4.640 0.048 0.000 0.283 820 D C 0.635 176.896 176.300 -0.066 0.000 1.214 820 D CA -1.382 52.570 54.000 -0.081 0.000 1.089 820 D CB 0.978 41.701 40.800 -0.128 0.000 1.141 820 D HN -0.302 7.918 8.370 -0.249 0.000 0.580 821 E N -4.503 115.672 120.200 -0.042 0.000 2.216 821 E HA -0.220 4.106 4.350 -0.040 0.000 0.192 821 E C 0.286 176.852 176.600 -0.057 0.000 0.988 821 E CA 1.962 58.338 56.400 -0.040 0.000 0.834 821 E CB -0.310 29.378 29.700 -0.021 0.000 0.772 821 E HN 0.192 8.536 8.360 -0.026 0.000 0.479 822 D N -1.849 118.506 120.400 -0.076 0.000 2.194 822 D HA -0.079 4.523 4.640 -0.063 0.000 0.204 822 D C 0.885 177.116 176.300 -0.116 0.000 0.964 822 D CA 0.382 54.332 54.000 -0.084 0.000 0.846 822 D CB 0.831 41.581 40.800 -0.085 0.000 0.962 822 D HN -0.649 7.965 8.370 -0.080 -0.291 0.490 823 G N -1.227 107.474 108.800 -0.165 0.000 2.192 823 G HA2 -0.337 3.493 3.960 -0.216 0.000 0.193 823 G HA3 -0.337 3.509 3.960 -0.190 0.000 0.193 823 G C -0.867 173.787 174.900 -0.410 0.000 0.999 823 G CA -0.469 44.492 45.100 -0.232 0.000 0.659 823 G HN -0.377 8.070 8.290 -0.162 -0.255 0.503 824 D N 0.551 120.736 120.400 -0.358 0.000 2.283 824 D HA 0.069 4.356 4.640 -0.588 0.000 0.248 824 D C -0.738 175.286 176.300 -0.460 0.000 1.072 824 D CA -0.600 53.141 54.000 -0.432 0.000 0.929 824 D CB 2.139 42.809 40.800 -0.217 0.000 1.182 824 D HN -0.418 7.908 8.370 -0.251 -0.106 0.433 825 F N 0.214 120.116 119.950 -0.080 0.000 2.413 825 F HA 0.187 4.802 4.527 -0.144 -0.175 0.359 825 F C 0.358 176.068 175.800 -0.150 0.000 1.122 825 F CA -1.117 56.828 58.000 -0.093 0.000 1.160 825 F CB -0.079 38.941 39.000 0.032 0.000 1.146 825 F HN 0.047 8.137 8.300 -0.350 0.000 0.514 826 V N 1.410 121.219 119.914 -0.175 0.000 2.532 826 V HA 0.324 4.383 4.120 -0.102 0.000 0.295 826 V C -0.492 175.545 176.094 -0.096 0.000 1.041 826 V CA -2.336 59.831 62.300 -0.222 0.000 0.926 826 V CB 1.428 33.005 31.823 -0.410 0.000 0.992 826 V HN 0.738 8.715 8.190 -0.354 0.000 0.457 827 V N 2.623 122.541 119.914 0.008 0.000 2.872 827 V HA -0.191 3.980 4.120 0.084 0.000 0.307 827 V C -0.275 175.958 176.094 0.231 0.000 1.072 827 V CA 0.722 63.072 62.300 0.084 0.000 1.148 827 V CB -0.127 31.711 31.823 0.024 0.000 0.954 827 V HN 0.209 8.389 8.190 -0.017 0.000 0.490 828 L N 5.513 126.908 121.223 0.286 0.000 2.529 828 L HA 0.420 4.925 4.340 0.276 0.000 0.258 828 L C -1.378 175.639 176.870 0.245 0.000 1.032 828 L CA 0.126 55.165 54.840 0.333 0.000 0.899 828 L CB 1.581 43.955 42.059 0.524 0.000 1.174 828 L HN -0.260 8.117 8.230 0.245 0.000 0.458 829 G N 3.637 112.443 108.800 0.010 0.000 4.008 829 G HA2 0.169 4.243 3.960 0.190 0.000 0.278 829 G HA3 0.169 4.150 3.960 0.037 0.000 0.278 829 G C -1.054 173.474 174.900 -0.620 0.000 1.021 829 G CA 0.105 45.141 45.100 -0.108 0.000 0.833 829 G HN 0.173 8.454 8.290 -0.015 0.000 0.454 830 S N -0.366 114.920 115.700 -0.689 0.000 2.634 830 S HA 0.287 4.410 4.470 -0.577 0.000 0.296 830 S C -0.798 173.439 174.600 -0.606 0.000 1.104 830 S CA -1.779 56.077 58.200 -0.575 0.000 0.920 830 S CB 3.059 66.128 63.200 -0.220 0.000 1.111 830 S HN -0.605 7.429 8.310 -0.459 0.000 0.493 831 D N 2.749 122.962 120.400 -0.311 0.000 2.097 831 D HA -0.224 4.439 4.640 0.039 0.000 0.197 831 D C 2.123 178.453 176.300 0.051 0.000 0.984 831 D CA 3.008 56.984 54.000 -0.040 0.000 0.826 831 D CB -0.110 40.718 40.800 0.047 0.000 0.973 831 D HN 0.540 8.767 8.370 -0.239 0.000 0.460 832 E N -0.557 119.641 120.200 -0.003 0.000 2.204 832 E HA -0.249 4.114 4.350 0.022 0.000 0.195 832 E C 1.954 178.565 176.600 0.017 0.000 0.990 832 E CA 3.494 59.900 56.400 0.010 0.000 0.821 832 E CB -0.384 29.313 29.700 -0.004 0.000 0.750 832 E HN 0.301 8.637 8.360 -0.040 0.000 0.477 833 D N -1.403 119.006 120.400 0.014 0.000 2.178 833 D HA -0.229 4.447 4.640 0.060 0.000 0.201 833 D C 1.497 177.845 176.300 0.080 0.000 0.980 833 D CA 3.900 57.932 54.000 0.053 0.000 0.842 833 D CB -0.216 40.619 40.800 0.059 0.000 0.948 833 D HN 0.316 8.539 8.370 -0.038 0.124 0.472 834 W N -0.274 120.989 121.300 -0.062 0.000 2.453 834 W HA -0.312 4.303 4.660 -0.075 0.000 0.289 834 W C 0.847 177.348 176.519 -0.029 0.000 1.215 834 W CA 2.263 59.593 57.345 -0.024 0.000 1.297 834 W CB 0.717 30.234 29.460 0.095 0.000 1.113 834 W HN -0.545 7.647 8.180 0.239 0.132 0.551 835 N N 0.170 118.769 118.700 -0.169 0.000 2.120 835 N HA -0.386 4.073 4.740 -0.467 0.000 0.188 835 N C 2.224 177.572 175.510 -0.270 0.000 1.024 835 N CA 4.253 57.133 53.050 -0.284 0.000 0.852 835 N CB -0.018 38.408 38.487 -0.102 0.000 1.003 835 N HN -0.679 7.642 8.380 0.040 0.083 0.424 836 V N -0.237 119.583 119.914 -0.156 0.000 2.515 836 V HA -0.459 3.602 4.120 -0.099 0.000 0.250 836 V C 1.253 177.256 176.094 -0.152 0.000 1.058 836 V CA 3.887 66.122 62.300 -0.109 0.000 1.064 836 V CB -0.332 31.477 31.823 -0.022 0.000 0.675 836 V HN -0.257 7.874 8.190 -0.098 0.000 0.461 837 A N -0.539 122.131 122.820 -0.249 0.000 1.940 837 A HA -0.357 3.853 4.320 -0.184 0.000 0.219 837 A C 1.848 179.252 177.584 -0.300 0.000 1.176 837 A CA 3.322 55.179 52.037 -0.299 0.000 0.631 837 A CB -0.886 17.880 19.000 -0.390 0.000 0.814 837 A HN -0.467 7.422 8.150 -0.251 0.110 0.446 838 K N -2.173 117.932 120.400 -0.491 0.000 2.057 838 K HA -0.310 3.797 4.320 -0.357 0.000 0.206 838 K C 2.649 179.120 176.600 -0.216 0.000 1.050 838 K CA 3.362 59.402 56.287 -0.411 0.000 0.935 838 K CB -0.116 32.058 32.500 -0.543 0.000 0.715 838 K HN -0.612 7.249 8.250 -0.633 0.010 0.439 839 E N -1.165 118.923 120.200 -0.185 0.000 2.268 839 E HA -0.277 4.014 4.350 -0.098 0.000 0.195 839 E C 2.161 178.720 176.600 -0.069 0.000 0.995 839 E CA 2.529 58.864 56.400 -0.108 0.000 0.836 839 E CB -0.414 29.233 29.700 -0.089 0.000 0.763 839 E HN -0.659 7.488 8.360 -0.226 0.078 0.491 840 M N 0.675 120.235 119.600 -0.066 0.000 2.098 840 M HA -0.236 4.237 4.480 -0.011 0.000 0.262 840 M C 1.778 178.065 176.300 -0.022 0.000 1.072 840 M CA 3.731 59.019 55.300 -0.021 0.000 1.133 840 M CB 0.148 32.761 32.600 0.023 0.000 1.344 840 M HN -0.256 7.808 8.290 -0.100 0.167 0.414 841 L N -3.707 117.495 121.223 -0.034 0.000 2.291 841 L HA -0.182 4.147 4.340 -0.018 0.000 0.214 841 L C 2.201 179.059 176.870 -0.019 0.000 1.120 841 L CA 2.182 57.009 54.840 -0.022 0.000 0.799 841 L CB -1.076 40.976 42.059 -0.012 0.000 0.925 841 L HN -0.557 7.641 8.230 -0.053 0.000 0.446 842 A N -0.364 122.434 122.820 -0.037 0.000 1.855 842 A HA -0.340 3.965 4.320 -0.025 0.000 0.215 842 A C 2.066 179.639 177.584 -0.019 0.000 1.191 842 A CA 3.117 55.135 52.037 -0.032 0.000 0.613 842 A CB -0.799 18.171 19.000 -0.050 0.000 0.829 842 A HN -0.283 7.697 8.150 -0.055 0.138 0.442 843 E N -2.724 117.464 120.200 -0.020 0.000 2.152 843 E HA -0.209 4.134 4.350 -0.011 0.000 0.192 843 E C 2.060 178.657 176.600 -0.004 0.000 0.983 843 E CA 2.019 58.412 56.400 -0.012 0.000 0.818 843 E CB -0.022 29.670 29.700 -0.013 0.000 0.758 843 E HN -0.643 7.701 8.360 -0.026 0.000 0.467 844 N N -3.232 115.466 118.700 -0.003 0.000 2.521 844 N HA -0.036 4.707 4.740 0.005 0.000 0.188 844 N C -0.891 174.628 175.510 0.015 0.000 1.146 844 N CA 0.675 53.727 53.050 0.004 0.000 0.893 844 N CB 0.429 38.915 38.487 -0.001 0.000 0.975 844 N HN -0.573 7.802 8.380 -0.009 0.000 0.451 845 N N -3.380 115.328 118.700 0.013 0.000 2.708 845 N HA -0.346 4.404 4.740 0.017 0.000 0.251 845 N C -0.649 174.887 175.510 0.044 0.000 1.123 845 N CA 1.458 54.522 53.050 0.023 0.000 0.739 845 N CB -1.273 37.229 38.487 0.024 0.000 1.113 845 N HN -0.434 7.744 8.380 0.004 0.205 0.561 846 E N -1.726 118.499 120.200 0.042 0.000 2.766 846 E HA -0.207 4.212 4.350 0.115 0.000 0.261 846 E C -0.475 176.187 176.600 0.104 0.000 1.427 846 E CA 1.171 57.614 56.400 0.072 0.000 1.085 846 E CB 0.934 30.634 29.700 -0.000 0.000 1.074 846 E HN -0.218 8.106 8.360 0.021 0.049 0.651 847 K N -5.125 115.379 120.400 0.174 0.000 2.614 847 K HA 0.149 4.548 4.320 0.131 0.000 0.183 847 K C -1.640 175.127 176.600 0.278 0.000 1.792 847 K CA 0.132 56.536 56.287 0.195 0.000 1.211 847 K CB 1.920 34.532 32.500 0.186 0.000 1.735 847 K HN 0.193 8.567 8.250 0.207 0.000 0.587 848 F N -2.112 117.889 119.950 0.085 0.000 2.631 848 F HA 0.965 5.736 4.527 0.140 -0.160 0.350 848 F C -2.040 173.815 175.800 0.093 0.000 1.080 848 F CA -2.527 55.533 58.000 0.100 0.000 1.026 848 F CB 2.020 41.060 39.000 0.066 0.000 1.347 848 F HN -0.817 7.790 8.300 0.511 0.000 0.501 849 L N -1.850 119.274 121.223 -0.166 0.000 2.545 849 L HA 0.223 4.220 4.340 -0.573 0.000 0.258 849 L C -2.602 174.134 176.870 -0.224 0.000 0.942 849 L CA -0.213 54.421 54.840 -0.344 0.000 0.855 849 L CB 4.680 46.597 42.059 -0.235 0.000 1.374 849 L HN 0.006 8.341 8.230 0.175 0.000 0.411 850 N N 4.301 122.915 118.700 -0.143 0.000 2.425 850 N HA 0.131 4.873 4.740 0.004 0.000 0.268 850 N C -1.799 173.716 175.510 0.008 0.000 0.991 850 N CA -0.149 52.902 53.050 0.003 0.000 0.931 850 N CB 1.088 39.660 38.487 0.141 0.000 1.130 850 N HN 0.242 8.516 8.380 -0.176 0.000 0.493 851 I N 2.628 123.155 120.570 -0.072 0.000 2.603 851 I HA 0.794 5.254 4.170 0.067 -0.249 0.300 851 I C -1.019 175.034 176.117 -0.106 0.000 1.017 851 I CA -2.979 58.297 61.300 -0.040 0.000 1.098 851 I CB 2.387 40.338 38.000 -0.083 0.000 1.279 851 I HN 0.384 8.536 8.210 -0.097 0.000 0.437 852 R N 2.324 122.719 120.500 -0.175 0.000 2.637 852 R HA 0.337 4.421 4.340 -0.427 0.000 0.291 852 R C -2.051 173.925 176.300 -0.539 0.000 0.963 852 R CA -1.784 54.031 56.100 -0.476 0.000 0.901 852 R CB 3.801 33.598 30.300 -0.838 0.000 1.160 852 R HN 0.268 8.521 8.270 -0.028 0.000 0.457 853 L N 3.769 124.642 121.223 -0.584 0.000 2.334 853 L HA 0.233 4.469 4.340 -0.173 0.000 0.277 853 L C -1.128 175.313 176.870 -0.715 0.000 1.075 853 L CA -1.297 53.300 54.840 -0.405 0.000 0.804 853 L CB 1.367 43.342 42.059 -0.141 0.000 1.174 853 L HN 0.418 8.331 8.230 -0.528 0.000 0.438 854 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 854 Y HA 0.000 4.521 4.550 -0.048 0.000 0.201 854 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 854 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 854 Y HN 0.000 8.336 8.280 0.094 0.000 0.758