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 1w2b_1_P DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 1 P HA 0.000 4.420 4.420 0.000 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 S N -1.849 113.851 115.700 0.000 0.000 2.559 2 S HA 0.506 4.976 4.470 -0.000 0.000 0.226 2 S C 0.401 175.001 174.600 0.000 0.000 1.030 2 S CA 0.685 58.885 58.200 -0.000 0.000 0.956 2 S CB -0.022 63.178 63.200 -0.001 0.000 0.900 2 S HN 0.894 9.204 8.310 0.000 0.000 0.510 3 S N 0.677 116.377 115.700 0.001 0.000 2.588 3 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 3 S C -1.331 173.271 174.600 0.004 0.000 1.157 3 S CA -0.795 57.406 58.200 0.002 0.000 0.824 3 S CB 1.176 64.376 63.200 -0.000 0.000 1.126 3 S HN 0.063 8.373 8.310 0.000 0.000 0.464 4 N N 0.213 118.917 118.700 0.007 0.000 2.644 4 N HA 0.439 5.179 4.740 -0.000 0.000 0.313 4 N C 0.255 175.777 175.510 0.019 0.000 1.863 4 N CA 0.076 53.134 53.050 0.013 0.000 0.918 4 N CB 0.550 39.046 38.487 0.014 0.000 1.320 4 N HN 0.905 9.285 8.380 0.000 0.000 0.490 5 G N 0.247 109.053 108.800 0.009 0.000 2.510 5 G HA2 0.239 4.199 3.960 -0.000 0.000 0.280 5 G HA3 0.239 4.199 3.960 -0.000 0.000 0.280 5 G C -1.424 173.473 174.900 -0.004 0.000 1.386 5 G CA -0.715 44.384 45.100 -0.000 0.000 1.047 5 G HN 0.166 8.456 8.290 0.000 0.000 0.527 6 P HA 0.126 4.546 4.420 0.000 0.000 0.217 6 P C 1.905 179.117 177.300 -0.147 0.000 1.153 6 P CA 0.449 63.439 63.100 -0.184 0.000 0.843 6 P CB 0.166 31.664 31.700 -0.338 0.000 0.794 7 L N -0.580 120.580 121.223 -0.104 0.000 2.551 7 L HA 0.006 4.346 4.340 -0.000 0.000 0.228 7 L C 1.277 178.127 176.870 -0.034 0.000 1.153 7 L CA 0.292 55.090 54.840 -0.070 0.000 0.851 7 L CB -1.057 40.966 42.059 -0.060 0.000 0.959 7 L HN 0.119 8.349 8.230 0.000 0.000 0.451 8 E N 2.465 122.653 120.200 -0.021 0.000 2.708 8 E HA -0.144 4.206 4.350 -0.000 0.000 0.260 8 E C 0.814 177.413 176.600 -0.001 0.000 0.937 8 E CA 0.971 57.368 56.400 -0.006 0.000 0.953 8 E CB 0.452 30.154 29.700 0.003 0.000 0.915 8 E HN 0.369 8.729 8.360 0.000 0.000 0.487 9 G N 4.055 112.854 108.800 -0.002 0.000 2.393 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 9 G C 0.631 175.532 174.900 0.001 0.000 0.990 9 G CA 1.055 46.155 45.100 0.000 0.000 1.118 9 G HN 0.765 9.055 8.290 0.000 0.000 0.513 10 T N -3.370 111.182 114.554 -0.004 0.000 3.043 10 T HA 0.273 4.623 4.350 -0.000 0.000 0.272 10 T C 1.811 176.508 174.700 -0.004 0.000 0.990 10 T CA 0.745 62.843 62.100 -0.003 0.000 0.897 10 T CB 0.212 69.072 68.868 -0.014 0.000 1.111 10 T HN 0.431 8.671 8.240 0.000 0.000 0.529 11 R N 1.641 122.138 120.500 -0.004 0.000 2.159 11 R HA -0.159 4.181 4.340 -0.000 0.000 0.252 11 R C 2.190 178.490 176.300 -0.001 0.000 1.144 11 R CA 2.451 58.548 56.100 -0.004 0.000 0.961 11 R CB -1.221 29.077 30.300 -0.003 0.000 0.877 11 R HN 0.517 8.787 8.270 0.000 0.000 0.444 12 G N 1.404 110.206 108.800 0.002 0.000 2.454 12 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.214 12 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.214 12 G C 1.340 176.245 174.900 0.008 0.000 1.217 12 G CA 0.991 46.094 45.100 0.005 0.000 0.799 12 G HN 0.555 8.845 8.290 0.000 0.000 0.538 13 K N 0.233 120.641 120.400 0.013 0.000 2.281 13 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 13 K C 1.552 178.161 176.600 0.015 0.000 1.046 13 K CA 1.068 57.368 56.287 0.021 0.000 0.938 13 K CB -0.283 32.236 32.500 0.032 0.000 0.737 13 K HN 0.370 8.620 8.250 0.000 0.000 0.458 14 L N 0.692 121.918 121.223 0.004 0.000 2.965 14 L HA 0.287 4.627 4.340 -0.000 0.000 0.254 14 L C 0.099 176.968 176.870 -0.002 0.000 1.220 14 L CA -0.469 54.369 54.840 -0.003 0.000 1.023 14 L CB 0.301 42.349 42.059 -0.018 0.000 1.355 14 L HN 0.126 8.356 8.230 0.000 0.000 0.545 15 K N 0.734 121.135 120.400 0.002 0.000 2.259 15 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 15 K C -0.716 175.885 176.600 0.003 0.000 0.942 15 K CA -0.570 55.717 56.287 0.001 0.000 0.816 15 K CB 1.990 34.490 32.500 0.000 0.000 1.155 15 K HN 0.018 8.268 8.250 0.000 0.000 0.428 16 N N 1.547 120.248 118.700 0.002 0.000 2.466 16 N HA 0.183 4.923 4.740 -0.000 0.000 0.294 16 N C -1.266 174.245 175.510 0.001 0.000 1.129 16 N CA -0.765 52.286 53.050 0.002 0.000 0.931 16 N CB 1.146 39.633 38.487 0.000 0.000 1.193 16 N HN 0.234 8.614 8.380 0.000 0.000 0.500 17 K N 2.143 122.544 120.400 0.002 0.000 2.379 17 K HA 0.131 4.451 4.320 -0.000 0.000 0.284 17 K C -1.720 174.880 176.600 0.000 0.000 1.044 17 K CA -1.557 54.730 56.287 0.001 0.000 0.974 17 K CB 0.791 33.292 32.500 0.001 0.000 0.962 17 K HN 0.283 8.533 8.250 0.000 0.000 0.474 18 P HA -0.364 4.056 4.420 0.000 0.000 0.229 18 P C 0.562 177.861 177.300 -0.001 0.000 1.147 18 P CA 1.838 64.938 63.100 -0.001 0.000 0.949 18 P CB 0.173 31.873 31.700 -0.000 0.000 0.786 19 R N -0.947 119.553 120.500 -0.001 0.000 2.070 19 R HA -0.105 4.235 4.340 -0.000 0.000 0.233 19 R C 1.685 177.984 176.300 -0.001 0.000 1.137 19 R CA 1.540 57.639 56.100 -0.001 0.000 0.945 19 R CB -0.890 29.410 30.300 -0.000 0.000 0.845 19 R HN 0.291 8.561 8.270 0.000 0.000 0.430 20 D N 0.847 121.247 120.400 -0.001 0.000 2.390 20 D HA -0.088 4.552 4.640 -0.000 0.000 0.235 20 D C 0.767 177.066 176.300 -0.003 0.000 1.040 20 D CA 0.329 54.328 54.000 -0.002 0.000 0.923 20 D CB -0.006 40.794 40.800 -0.001 0.000 0.886 20 D HN 0.149 8.519 8.370 0.000 0.000 0.532 21 R N 0.747 121.246 120.500 -0.002 0.000 2.893 21 R HA 0.239 4.579 4.340 -0.000 0.000 0.279 21 R C 0.696 176.994 176.300 -0.003 0.000 1.076 21 R CA 0.777 56.876 56.100 -0.003 0.000 1.203 21 R CB 0.196 30.495 30.300 -0.002 0.000 1.137 21 R HN 0.159 8.429 8.270 0.000 0.000 0.541 22 G N 0.629 109.427 108.800 -0.003 0.000 2.880 22 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.617 22 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.617 22 G C -0.453 174.444 174.900 -0.005 0.000 1.493 22 G CA -0.180 44.918 45.100 -0.004 0.000 0.916 22 G HN 0.749 9.039 8.290 0.000 0.000 0.553 23 T N 1.059 115.610 114.554 -0.005 0.000 2.826 23 T HA 0.269 4.619 4.350 -0.000 0.000 0.301 23 T C 1.056 175.749 174.700 -0.011 0.000 1.038 23 T CA 1.145 63.240 62.100 -0.007 0.000 1.134 23 T CB 0.049 68.914 68.868 -0.005 0.000 1.083 23 T HN 1.069 9.309 8.240 0.000 0.000 0.494 24 S N 3.757 119.447 115.700 -0.017 0.000 2.565 24 S HA 0.463 4.933 4.470 -0.000 0.000 0.290 24 S C -2.126 172.463 174.600 -0.019 0.000 1.150 24 S CA -1.226 56.960 58.200 -0.022 0.000 1.058 24 S CB 1.198 64.375 63.200 -0.039 0.000 1.032 24 S HN 0.496 8.806 8.310 0.000 0.000 0.510 25 P HA 0.125 4.545 4.420 0.000 0.000 0.266 25 P C -1.997 175.294 177.300 -0.015 0.000 1.193 25 P CA -0.794 62.298 63.100 -0.013 0.000 0.770 25 P CB 0.013 31.706 31.700 -0.011 0.000 0.836 26 P HA -0.136 4.284 4.420 0.000 0.000 0.218 26 P C 1.588 178.881 177.300 -0.012 0.000 1.152 26 P CA 0.789 63.883 63.100 -0.010 0.000 0.826 26 P CB 0.076 31.772 31.700 -0.007 0.000 0.790 27 Q N 1.223 121.015 119.800 -0.014 0.000 2.007 27 Q HA -0.281 4.059 4.340 -0.000 0.000 0.214 27 Q C 2.235 178.219 176.000 -0.027 0.000 1.031 27 Q CA 2.658 58.448 55.803 -0.021 0.000 0.886 27 Q CB -0.693 28.033 28.738 -0.019 0.000 0.992 27 Q HN 0.205 8.475 8.270 0.000 0.000 0.415 28 R N -0.585 119.902 120.500 -0.021 0.000 2.193 28 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 28 R C 1.853 178.150 176.300 -0.004 0.000 1.110 28 R CA 1.241 57.333 56.100 -0.015 0.000 0.988 28 R CB -0.505 29.796 30.300 0.000 0.000 0.871 28 R HN 0.272 8.542 8.270 0.000 0.000 0.458 29 A N 1.004 123.820 122.820 -0.007 0.000 2.119 29 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 29 A C 1.860 179.464 177.584 0.033 0.000 1.152 29 A CA 0.666 52.710 52.037 0.012 0.000 0.708 29 A CB 0.296 19.297 19.000 0.001 0.000 0.805 29 A HN 0.195 8.345 8.150 0.000 0.000 0.460 30 V N -0.527 119.391 119.914 0.007 0.000 3.645 30 V HA 0.067 4.187 4.120 -0.000 0.000 0.275 30 V C 0.652 176.729 176.094 -0.028 0.000 1.356 30 V CA 0.069 62.374 62.300 0.008 0.000 1.051 30 V CB -0.316 31.505 31.823 -0.004 0.000 0.828 30 V HN 0.474 8.664 8.190 0.000 0.000 0.441 31 E N 2.197 122.342 120.200 -0.092 0.000 2.604 31 E HA -0.099 4.251 4.350 -0.000 0.000 0.267 31 E C 0.036 176.441 176.600 -0.326 0.000 0.970 31 E CA 0.742 56.985 56.400 -0.262 0.000 0.956 31 E CB 0.228 29.688 29.700 -0.399 0.000 0.939 31 E HN 0.355 8.715 8.360 0.000 0.000 0.465 32 E N 3.201 123.184 120.200 -0.362 0.000 2.171 32 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 32 E C -0.704 175.685 176.600 -0.351 0.000 0.916 32 E CA -0.476 55.827 56.400 -0.162 0.000 0.774 32 E CB 0.844 30.528 29.700 -0.026 0.000 1.128 32 E HN 0.341 8.701 8.360 0.000 0.000 0.403 33 F N 0.740 120.802 119.950 0.187 0.000 2.556 33 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 33 F C 0.944 176.858 175.800 0.191 0.000 1.059 33 F CA -0.855 57.173 58.000 0.047 0.000 0.953 33 F CB 1.577 40.430 39.000 -0.245 0.000 1.227 33 F HN 0.145 8.445 8.300 0.000 0.000 0.478 34 D N 0.190 120.772 120.400 0.305 0.000 2.326 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 34 D C -1.183 175.219 176.300 0.171 0.000 1.023 34 D CA -0.413 53.707 54.000 0.201 0.000 0.966 34 D CB 1.218 42.089 40.800 0.119 0.000 1.156 34 D HN 0.401 8.771 8.370 0.000 0.000 0.494 35 D N -0.223 120.250 120.400 0.121 0.000 2.412 35 D HA 0.345 4.985 4.640 -0.000 0.000 0.257 35 D C 1.307 177.636 176.300 0.049 0.000 1.217 35 D CA 0.633 54.683 54.000 0.083 0.000 0.897 35 D CB 0.565 41.398 40.800 0.056 0.000 1.132 35 D HN 0.671 9.041 8.370 0.000 0.000 0.493 36 G N 2.394 111.210 108.800 0.027 0.000 2.184 36 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 36 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 36 G C 0.150 175.039 174.900 -0.018 0.000 0.995 36 G CA -0.569 44.530 45.100 -0.001 0.000 0.651 36 G HN 0.496 8.786 8.290 0.000 0.000 0.511 37 E N 1.714 121.908 120.200 -0.010 0.000 2.217 37 E HA 0.234 4.584 4.350 -0.000 0.000 0.279 37 E C 0.111 176.625 176.600 -0.144 0.000 1.068 37 E CA -0.327 56.052 56.400 -0.035 0.000 0.882 37 E CB 0.581 30.311 29.700 0.051 0.000 1.039 37 E HN 0.038 8.398 8.360 0.000 0.000 0.418 38 K N 2.619 122.931 120.400 -0.147 0.000 2.412 38 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 38 K C -0.049 176.337 176.600 -0.356 0.000 1.046 38 K CA 0.025 56.176 56.287 -0.228 0.000 0.999 38 K CB 0.455 32.840 32.500 -0.192 0.000 0.941 38 K HN 0.351 8.601 8.250 0.000 0.000 0.474 39 V N 0.466 120.116 119.914 -0.441 0.000 2.914 39 V HA 0.449 4.569 4.120 -0.000 0.000 0.314 39 V C -0.595 175.237 176.094 -0.437 0.000 1.084 39 V CA -1.054 60.930 62.300 -0.528 0.000 0.963 39 V CB 1.705 33.086 31.823 -0.736 0.000 1.025 39 V HN 0.736 8.926 8.190 0.000 0.000 0.432 40 H N 3.252 122.243 119.070 -0.132 0.000 2.556 40 H HA 0.622 5.178 4.556 0.000 0.000 0.310 40 H C -0.815 174.514 175.328 0.001 0.000 1.057 40 H CA -0.562 55.454 56.048 -0.053 0.000 1.264 40 H CB 1.529 31.285 29.762 -0.011 0.000 1.404 40 H HN 0.538 8.818 8.280 0.000 0.000 0.462 41 L N 4.141 125.446 121.223 0.137 0.000 2.361 41 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 41 L C -0.019 177.099 176.870 0.413 0.000 1.113 41 L CA 0.168 55.153 54.840 0.242 0.000 0.849 41 L CB 0.110 42.115 42.059 -0.091 0.000 1.155 41 L HN 0.511 8.741 8.230 0.000 0.000 0.452 42 K N 4.161 124.839 120.400 0.463 0.000 2.651 42 K HA 0.431 4.751 4.320 -0.000 0.000 0.259 42 K C -1.031 175.710 176.600 0.235 0.000 1.017 42 K CA -0.262 56.215 56.287 0.317 0.000 0.897 42 K CB 0.627 33.237 32.500 0.183 0.000 1.262 42 K HN 0.402 8.652 8.250 0.000 0.000 0.460 43 I N 2.665 123.310 120.570 0.126 0.000 2.710 43 I HA 0.021 4.191 4.170 -0.000 0.000 0.286 43 I C 0.361 176.564 176.117 0.144 0.000 1.181 43 I CA 0.288 61.690 61.300 0.169 0.000 1.430 43 I CB 0.550 38.480 38.000 -0.116 0.000 1.367 43 I HN 0.607 8.817 8.210 0.000 0.000 0.577 44 D N 8.887 129.353 120.400 0.110 0.000 2.428 44 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 44 D C -1.712 174.603 176.300 0.025 0.000 1.123 44 D CA -2.006 51.982 54.000 -0.020 0.000 0.869 44 D CB 1.592 42.298 40.800 -0.156 0.000 1.032 44 D HN 0.175 8.545 8.370 0.000 0.000 0.506 45 P HA -0.223 4.197 4.420 0.000 0.000 0.222 45 P C 1.295 178.604 177.300 0.015 0.000 1.157 45 P CA 1.390 64.499 63.100 0.016 0.000 0.905 45 P CB 0.303 32.007 31.700 0.007 0.000 0.792 46 S N -1.374 114.328 115.700 0.004 0.000 2.382 46 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 46 S C 0.928 175.533 174.600 0.008 0.000 1.027 46 S CA 0.627 58.827 58.200 -0.000 0.000 0.991 46 S CB -0.712 62.482 63.200 -0.011 0.000 0.823 46 S HN -0.041 8.269 8.310 0.000 0.000 0.469 47 V N 4.183 124.104 119.914 0.010 0.000 2.397 47 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 47 V C -1.536 174.636 176.094 0.129 0.000 1.047 47 V CA -1.132 61.194 62.300 0.042 0.000 1.003 47 V CB 0.558 32.328 31.823 -0.089 0.000 1.037 47 V HN 0.213 8.403 8.190 0.000 0.000 0.480 48 P HA -0.046 4.374 4.420 0.000 0.000 0.213 48 P C 0.489 177.815 177.300 0.043 0.000 1.170 48 P CA 0.914 64.041 63.100 0.046 0.000 0.889 48 P CB 0.181 31.896 31.700 0.025 0.000 0.782 49 N N -0.848 117.894 118.700 0.070 0.000 2.381 49 N HA 0.241 4.981 4.740 -0.000 0.000 0.254 49 N C 1.199 176.761 175.510 0.086 0.000 1.264 49 N CA 0.892 53.975 53.050 0.055 0.000 0.942 49 N CB -0.240 38.282 38.487 0.058 0.000 1.190 49 N HN 0.177 8.557 8.380 0.000 0.000 0.495 50 G N 0.225 109.035 108.800 0.017 0.000 2.179 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 50 G C -0.053 174.654 174.900 -0.321 0.000 1.010 50 G CA 0.122 45.225 45.100 0.005 0.000 0.736 50 G HN 0.542 8.832 8.290 0.000 0.000 0.513 51 R N -0.548 119.691 120.500 -0.434 0.000 2.404 51 R HA 0.620 4.960 4.340 -0.000 0.000 0.291 51 R C 0.793 176.906 176.300 -0.311 0.000 1.025 51 R CA -0.308 55.386 56.100 -0.677 0.000 0.991 51 R CB 0.554 30.541 30.300 -0.521 0.000 1.053 51 R HN 0.334 8.604 8.270 0.000 0.000 0.479 52 F N -1.192 118.708 119.950 -0.083 0.000 2.456 52 F HA 0.347 4.874 4.527 -0.000 0.000 0.364 52 F C 0.605 176.482 175.800 0.128 0.000 1.092 52 F CA -1.297 56.752 58.000 0.080 0.000 1.125 52 F CB -0.119 38.980 39.000 0.165 0.000 1.543 52 F HN 0.301 8.601 8.300 0.000 0.000 0.504 53 H N 1.745 121.161 119.070 0.577 0.000 2.767 53 H HA 0.232 4.788 4.556 -0.000 0.000 0.316 53 H C -2.054 173.404 175.328 0.217 0.000 1.059 53 H CA -2.331 53.865 56.048 0.247 0.000 1.461 53 H CB 1.335 31.144 29.762 0.078 0.000 1.475 53 H HN 0.204 8.484 8.280 0.000 0.000 0.531 54 P HA -0.104 4.316 4.420 0.000 0.000 0.229 54 P C 1.062 178.483 177.300 0.201 0.000 1.147 54 P CA 1.080 64.289 63.100 0.182 0.000 0.766 54 P CB 0.023 31.722 31.700 -0.003 0.000 0.775 55 R N -2.285 118.293 120.500 0.130 0.000 2.246 55 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 55 R C 0.976 177.098 176.300 -0.296 0.000 0.984 55 R CA 0.582 56.523 56.100 -0.265 0.000 1.015 55 R CB -0.119 29.746 30.300 -0.725 0.000 0.930 55 R HN 0.237 8.507 8.270 0.000 0.000 0.475 56 F N 0.493 120.542 119.950 0.166 0.000 2.776 56 F HA 0.133 4.660 4.527 0.000 0.000 0.300 56 F C 0.319 176.144 175.800 0.042 0.000 1.116 56 F CA -0.790 57.198 58.000 -0.019 0.000 1.375 56 F CB -0.216 38.592 39.000 -0.320 0.000 1.109 56 F HN -0.239 8.061 8.300 0.000 0.000 0.585 57 D N 0.291 120.939 120.400 0.413 0.000 2.520 57 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 57 D C 1.263 177.678 176.300 0.192 0.000 1.160 57 D CA 1.708 55.924 54.000 0.360 0.000 0.877 57 D CB 0.499 41.461 40.800 0.270 0.000 1.150 57 D HN 0.420 8.790 8.370 0.000 0.000 0.494 58 G N 2.628 111.523 108.800 0.158 0.000 2.541 58 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.201 58 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.201 58 G C 0.490 175.442 174.900 0.087 0.000 1.026 58 G CA -0.479 44.678 45.100 0.096 0.000 0.687 58 G HN 0.476 8.766 8.290 0.000 0.000 0.492 59 Q N 0.599 120.444 119.800 0.075 0.000 2.726 59 Q HA 0.413 4.753 4.340 -0.000 0.000 0.242 59 Q C -0.194 175.833 176.000 0.046 0.000 1.130 59 Q CA 1.320 57.141 55.803 0.030 0.000 1.031 59 Q CB 0.210 28.921 28.738 -0.045 0.000 1.326 59 Q HN 0.332 8.602 8.270 0.000 0.000 0.572 60 T N 0.653 115.208 114.554 0.001 0.000 3.428 60 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 60 T C 0.150 174.773 174.700 -0.128 0.000 1.323 60 T CA -0.254 61.828 62.100 -0.029 0.000 1.647 60 T CB 0.471 69.371 68.868 0.054 0.000 0.871 60 T HN 0.642 8.882 8.240 0.000 0.000 0.627 61 G N 0.991 109.689 108.800 -0.171 0.000 2.611 61 G HA2 0.465 4.425 3.960 -0.000 0.000 0.273 61 G HA3 0.465 4.425 3.960 -0.000 0.000 0.273 61 G C -0.394 174.394 174.900 -0.186 0.000 1.305 61 G CA -0.206 44.785 45.100 -0.181 0.000 1.010 61 G HN 0.402 8.692 8.290 0.000 0.000 0.509 62 T N 0.402 114.865 114.554 -0.152 0.000 2.833 62 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 62 T C 0.198 174.835 174.700 -0.105 0.000 1.015 62 T CA -0.336 61.687 62.100 -0.127 0.000 0.963 62 T CB 1.342 70.157 68.868 -0.088 0.000 0.955 62 T HN 0.372 8.612 8.240 0.000 0.000 0.449 63 V N 3.976 123.823 119.914 -0.112 0.000 2.617 63 V HA 0.096 4.216 4.120 -0.000 0.000 0.304 63 V C 0.766 176.872 176.094 0.019 0.000 1.040 63 V CA 0.341 62.622 62.300 -0.031 0.000 1.149 63 V CB 0.261 32.090 31.823 0.009 0.000 0.914 63 V HN 0.808 8.998 8.190 0.000 0.000 0.487 64 E N 3.668 123.891 120.200 0.037 0.000 4.129 64 E HA 0.468 4.818 4.350 -0.000 0.000 0.222 64 E C 0.379 177.002 176.600 0.037 0.000 1.179 64 E CA 0.510 56.926 56.400 0.027 0.000 1.334 64 E CB 1.101 30.799 29.700 -0.003 0.000 1.202 64 E HN 1.052 9.412 8.360 0.000 0.000 0.428 65 G N 1.800 110.639 108.800 0.066 0.000 2.498 65 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.651 65 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.651 65 G C -0.827 174.082 174.900 0.014 0.000 1.284 65 G CA -0.484 44.635 45.100 0.032 0.000 0.950 65 G HN 0.246 8.536 8.290 0.000 0.000 0.511 66 K N -1.401 118.960 120.400 -0.064 0.000 2.509 66 K HA 0.799 5.119 4.320 -0.000 0.000 0.266 66 K C -0.746 175.798 176.600 -0.092 0.000 0.987 66 K CA -1.031 55.170 56.287 -0.143 0.000 0.868 66 K CB 2.222 34.477 32.500 -0.409 0.000 1.421 66 K HN 0.716 8.966 8.250 0.000 0.000 0.444 67 Q N 0.966 120.719 119.800 -0.078 0.000 2.363 67 Q HA 0.422 4.762 4.340 -0.000 0.000 0.265 67 Q C 0.015 175.988 176.000 -0.046 0.000 1.032 67 Q CA 0.362 56.140 55.803 -0.041 0.000 0.746 67 Q CB 1.230 29.962 28.738 -0.009 0.000 1.237 67 Q HN 0.987 9.257 8.270 0.000 0.000 0.475 68 G N 3.290 112.061 108.800 -0.050 0.000 2.528 68 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.262 68 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.262 68 G C 0.168 175.025 174.900 -0.072 0.000 1.200 68 G CA 0.179 45.254 45.100 -0.041 0.000 0.951 68 G HN 0.705 8.995 8.290 0.000 0.000 0.566 69 D N 1.401 121.775 120.400 -0.044 0.000 2.277 69 D HA 0.327 4.967 4.640 -0.000 0.000 0.208 69 D C 1.725 177.990 176.300 -0.058 0.000 0.962 69 D CA 1.174 55.143 54.000 -0.050 0.000 0.865 69 D CB -0.292 40.512 40.800 0.007 0.000 0.939 69 D HN 0.860 9.230 8.370 0.000 0.000 0.510 70 A N 0.104 122.917 122.820 -0.011 0.000 2.366 70 A HA 0.312 4.632 4.320 -0.000 0.000 0.249 70 A C -0.466 177.104 177.584 -0.024 0.000 1.084 70 A CA -0.097 51.983 52.037 0.071 0.000 0.794 70 A CB 0.223 19.275 19.000 0.088 0.000 1.034 70 A HN -0.023 8.127 8.150 0.000 0.000 0.491 71 Y N -0.106 120.249 120.300 0.092 0.000 2.519 71 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 71 Y C 0.576 176.499 175.900 0.038 0.000 1.214 71 Y CA -0.185 57.958 58.100 0.073 0.000 1.260 71 Y CB 1.547 40.060 38.460 0.089 0.000 1.311 71 Y HN 0.496 8.776 8.280 0.000 0.000 0.505 72 K N 1.646 122.158 120.400 0.187 0.000 2.483 72 K HA 0.533 4.853 4.320 -0.000 0.000 0.256 72 K C -1.738 174.896 176.600 0.055 0.000 0.961 72 K CA -0.558 55.777 56.287 0.080 0.000 0.873 72 K CB 1.708 34.229 32.500 0.036 0.000 1.107 72 K HN 0.295 8.545 8.250 0.000 0.000 0.432 73 V N 2.810 122.717 119.914 -0.011 0.000 2.384 73 V HA 0.163 4.283 4.120 -0.000 0.000 0.287 73 V C -0.172 175.839 176.094 -0.138 0.000 1.020 73 V CA -0.939 61.310 62.300 -0.086 0.000 0.850 73 V CB 1.544 33.283 31.823 -0.141 0.000 0.987 73 V HN 0.647 8.837 8.190 0.000 0.000 0.436 74 D N 4.989 125.317 120.400 -0.121 0.000 2.312 74 D HA 0.573 5.213 4.640 -0.000 0.000 0.252 74 D C -0.083 176.120 176.300 -0.162 0.000 1.150 74 D CA 0.301 54.222 54.000 -0.131 0.000 0.870 74 D CB 1.856 42.603 40.800 -0.089 0.000 1.153 74 D HN 0.639 9.009 8.370 0.000 0.000 0.457 75 I N -1.674 118.779 120.570 -0.194 0.000 3.354 75 I HA 0.616 4.786 4.170 -0.000 0.000 0.316 75 I C -1.332 174.692 176.117 -0.154 0.000 1.182 75 I CA -0.993 60.190 61.300 -0.196 0.000 0.942 75 I CB 2.163 39.985 38.000 -0.296 0.000 1.299 75 I HN -0.043 8.167 8.210 0.000 0.000 0.473 76 V N 2.021 121.866 119.914 -0.114 0.000 2.447 76 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 76 V C -1.172 174.905 176.094 -0.029 0.000 1.021 76 V CA -0.247 62.013 62.300 -0.067 0.000 0.850 76 V CB 1.127 32.924 31.823 -0.044 0.000 1.005 76 V HN 0.726 8.916 8.190 0.000 0.000 0.426 77 D N 3.572 123.969 120.400 -0.004 0.000 2.280 77 D HA 0.508 5.148 4.640 -0.000 0.000 0.243 77 D C 1.124 177.444 176.300 0.034 0.000 1.129 77 D CA 1.521 55.561 54.000 0.066 0.000 0.848 77 D CB 1.778 42.663 40.800 0.141 0.000 1.107 77 D HN 0.748 9.118 8.370 0.000 0.000 0.471 78 G N 4.062 112.879 108.800 0.029 0.000 2.952 78 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.346 78 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.346 78 G C 0.837 175.740 174.900 0.005 0.000 1.191 78 G CA 0.697 45.805 45.100 0.013 0.000 0.961 78 G HN 0.966 9.256 8.290 0.000 0.000 0.588 79 G N 0.013 108.815 108.800 0.002 0.000 3.979 79 G HA2 0.506 4.466 3.960 -0.000 0.000 0.287 79 G HA3 0.506 4.466 3.960 -0.000 0.000 0.287 79 G C 0.185 175.081 174.900 -0.007 0.000 1.011 79 G CA 1.009 46.107 45.100 -0.004 0.000 0.818 79 G HN 0.664 8.954 8.290 0.000 0.000 0.470 80 K N 1.208 121.605 120.400 -0.005 0.000 2.206 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.264 80 K C -0.627 175.958 176.600 -0.025 0.000 0.967 80 K CA -0.478 55.803 56.287 -0.010 0.000 0.844 80 K CB 1.555 34.056 32.500 0.001 0.000 1.099 80 K HN 0.085 8.335 8.250 0.000 0.000 0.441 81 E N 2.984 123.164 120.200 -0.033 0.000 2.360 81 E HA 0.093 4.443 4.350 -0.000 0.000 0.269 81 E C -1.020 175.539 176.600 -0.067 0.000 1.022 81 E CA 0.350 56.719 56.400 -0.052 0.000 0.887 81 E CB 0.833 30.507 29.700 -0.042 0.000 0.990 81 E HN 0.322 8.681 8.360 0.000 0.000 0.426 82 K N 1.637 121.970 120.400 -0.111 0.000 2.527 82 K HA 0.344 4.664 4.320 -0.000 0.000 0.260 82 K C -1.374 175.122 176.600 -0.173 0.000 0.937 82 K CA -0.776 55.427 56.287 -0.140 0.000 0.826 82 K CB 2.315 34.696 32.500 -0.198 0.000 1.359 82 K HN 0.290 8.540 8.250 0.000 0.000 0.434 83 T N 2.550 117.021 114.554 -0.138 0.000 2.821 83 T HA 0.418 4.768 4.350 -0.000 0.000 0.307 83 T C 0.087 174.707 174.700 -0.134 0.000 1.034 83 T CA -0.543 61.484 62.100 -0.122 0.000 0.953 83 T CB -0.031 68.798 68.868 -0.064 0.000 0.968 83 T HN 0.303 8.543 8.240 0.000 0.000 0.462 84 I N 3.782 124.237 120.570 -0.191 0.000 2.428 84 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 84 I C 0.035 176.135 176.117 -0.028 0.000 1.019 84 I CA -0.873 60.327 61.300 -0.167 0.000 1.351 84 I CB 0.966 38.758 38.000 -0.348 0.000 1.412 84 I HN 0.330 8.540 8.210 0.000 0.000 0.513 85 I N 7.305 127.908 120.570 0.055 0.000 2.306 85 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 85 I C -0.133 176.090 176.117 0.177 0.000 1.036 85 I CA -0.160 61.201 61.300 0.102 0.000 1.221 85 I CB 0.996 39.048 38.000 0.087 0.000 1.385 85 I HN 0.249 8.459 8.210 0.000 0.000 0.472 86 V N 6.659 126.704 119.914 0.218 0.000 2.925 86 V HA 0.625 4.745 4.120 -0.000 0.000 0.311 86 V C -0.035 176.252 176.094 0.322 0.000 1.104 86 V CA -0.346 62.129 62.300 0.292 0.000 0.954 86 V CB 2.686 34.757 31.823 0.414 0.000 1.022 86 V HN 0.861 9.051 8.190 0.000 0.000 0.427 87 T N 3.187 117.939 114.554 0.330 0.000 2.909 87 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 87 T C 1.371 176.295 174.700 0.373 0.000 1.002 87 T CA 0.173 62.495 62.100 0.370 0.000 1.074 87 T CB 1.558 70.608 68.868 0.303 0.000 0.984 87 T HN 1.486 9.726 8.240 0.000 0.000 0.495 88 A N 2.839 125.890 122.820 0.384 0.000 1.906 88 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 88 A C 2.681 180.389 177.584 0.207 0.000 1.282 88 A CA 3.151 55.377 52.037 0.316 0.000 0.675 88 A CB -1.745 17.409 19.000 0.257 0.000 0.838 88 A HN 1.558 9.708 8.150 0.000 0.000 0.469 89 A N -1.197 121.680 122.820 0.095 0.000 1.929 89 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 89 A C 1.653 179.121 177.584 -0.193 0.000 1.211 89 A CA 1.808 53.779 52.037 -0.110 0.000 0.657 89 A CB -1.124 17.704 19.000 -0.286 0.000 0.827 89 A HN 0.781 8.931 8.150 0.000 0.000 0.462 90 H N -1.220 117.909 119.070 0.098 0.000 2.770 90 H HA 0.504 5.060 4.556 -0.000 0.000 0.315 90 H C -0.618 174.811 175.328 0.168 0.000 1.127 90 H CA 0.162 56.270 56.048 0.100 0.000 1.155 90 H CB -0.534 29.242 29.762 0.023 0.000 1.397 90 H HN 0.306 8.586 8.280 0.000 0.000 0.538 91 L N 0.978 122.313 121.223 0.186 0.000 2.434 91 L HA 0.518 4.857 4.340 -0.000 0.000 0.260 91 L C -0.354 176.603 176.870 0.144 0.000 0.983 91 L CA -1.014 53.884 54.840 0.096 0.000 0.820 91 L CB 2.546 44.550 42.059 -0.092 0.000 1.361 91 L HN 0.003 8.233 8.230 0.000 0.000 0.410 92 R N 1.690 122.235 120.500 0.074 0.000 2.621 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.284 92 R C -0.905 175.444 176.300 0.082 0.000 0.998 92 R CA -0.916 55.281 56.100 0.162 0.000 0.895 92 R CB 2.451 32.860 30.300 0.183 0.000 1.195 92 R HN 0.576 8.846 8.270 0.000 0.000 0.450 93 R N 1.612 122.237 120.500 0.208 0.000 2.489 93 R HA 0.014 4.354 4.340 -0.000 0.000 0.287 93 R C 0.322 176.645 176.300 0.039 0.000 1.053 93 R CA 0.125 56.306 56.100 0.135 0.000 1.036 93 R CB 0.784 31.221 30.300 0.227 0.000 0.966 93 R HN 0.500 8.770 8.270 0.000 0.000 0.432 94 Q N 2.919 122.639 119.800 -0.132 0.000 2.327 94 Q HA 0.042 4.382 4.340 -0.000 0.000 0.254 94 Q C -0.638 175.379 176.000 0.029 0.000 0.952 94 Q CA -0.051 55.672 55.803 -0.132 0.000 0.884 94 Q CB 0.784 29.285 28.738 -0.396 0.000 1.224 94 Q HN 0.593 8.863 8.270 0.000 0.000 0.422 95 E N 0.000 120.271 120.200 0.118 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.447 56.400 0.079 0.000 0.976 95 E CB 0.000 29.726 29.700 0.042 0.000 0.812 95 E HN 0.000 8.360 8.360 0.000 0.000 0.440