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 1gvn_1_A DATA FIRST_RESID 3 DATA SEQUENCE VTYEKTFEIE IINELSASVY NRVLNYVLNH ELNKNDSQLL EVNLLNQLKL DATA SEQUENCE AKRVNLFDYS LEELQAVHEY WRSMNRYSKQ VLNKEKVA 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 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.146 176.094 0.087 0.000 1.182 3 V CA 0.000 62.346 62.300 0.076 0.000 1.235 3 V CB 0.000 31.865 31.823 0.071 0.000 1.184 4 T N 0.400 115.017 114.554 0.105 0.000 2.940 4 T HA 0.605 4.955 4.350 0.001 0.000 0.288 4 T C 0.490 175.290 174.700 0.167 0.000 1.033 4 T CA 0.047 62.222 62.100 0.124 0.000 1.033 4 T CB 1.805 70.735 68.868 0.103 0.000 1.079 4 T HN 1.238 9.478 8.240 -0.000 0.000 0.496 5 Y N 0.790 121.133 120.300 0.071 0.000 2.224 5 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 5 Y C 2.413 178.388 175.900 0.126 0.000 1.146 5 Y CA 2.045 60.200 58.100 0.092 0.000 1.182 5 Y CB -0.256 38.242 38.460 0.064 0.000 0.983 5 Y HN 0.958 9.238 8.280 -0.000 0.000 0.524 6 E N 0.125 120.337 120.200 0.020 0.000 2.058 6 E HA -0.238 4.112 4.350 0.001 0.000 0.194 6 E C 2.068 178.668 176.600 0.001 0.000 0.997 6 E CA 1.733 58.107 56.400 -0.043 0.000 0.801 6 E CB -0.075 29.643 29.700 0.029 0.000 0.746 6 E HN 0.473 8.833 8.360 -0.000 0.000 0.450 7 K N -0.465 119.962 120.400 0.046 0.000 2.103 7 K HA -0.054 4.267 4.320 0.001 0.000 0.204 7 K C 2.264 178.898 176.600 0.058 0.000 1.052 7 K CA 1.528 57.856 56.287 0.069 0.000 0.945 7 K CB -0.068 32.490 32.500 0.096 0.000 0.722 7 K HN 0.113 8.363 8.250 -0.000 0.000 0.443 8 T N 1.154 115.742 114.554 0.056 0.000 2.746 8 T HA -0.162 4.189 4.350 0.001 0.000 0.267 8 T C 1.455 176.139 174.700 -0.027 0.000 1.039 8 T CA 1.230 63.367 62.100 0.062 0.000 1.142 8 T CB -0.303 68.631 68.868 0.110 0.000 0.866 8 T HN 0.186 8.426 8.240 -0.000 0.000 0.444 9 F N 1.852 121.623 119.950 -0.298 0.000 2.146 9 F HA -0.042 4.486 4.527 0.001 0.000 0.298 9 F C 2.394 178.091 175.800 -0.171 0.000 1.096 9 F CA 1.436 59.247 58.000 -0.315 0.000 1.275 9 F CB -0.178 38.499 39.000 -0.538 0.000 1.008 9 F HN 0.035 8.335 8.300 -0.000 0.000 0.480 10 E N 0.816 121.065 120.200 0.080 0.000 2.085 10 E HA -0.212 4.138 4.350 0.001 0.000 0.194 10 E C 2.131 178.647 176.600 -0.140 0.000 0.994 10 E CA 2.020 58.436 56.400 0.027 0.000 0.801 10 E CB -0.531 29.226 29.700 0.096 0.000 0.743 10 E HN 0.573 8.933 8.360 -0.000 0.000 0.453 11 I N 0.692 121.190 120.570 -0.120 0.000 2.286 11 I HA -0.206 3.964 4.170 0.001 0.000 0.248 11 I C 2.549 178.524 176.117 -0.236 0.000 1.115 11 I CA 1.228 62.422 61.300 -0.178 0.000 1.392 11 I CB -0.361 37.544 38.000 -0.159 0.000 1.065 11 I HN 0.242 8.453 8.210 -0.000 0.000 0.418 12 E N 1.429 121.476 120.200 -0.256 0.000 2.110 12 E HA -0.213 4.137 4.350 0.001 0.000 0.193 12 E C 2.265 178.648 176.600 -0.361 0.000 0.988 12 E CA 1.316 57.541 56.400 -0.292 0.000 0.804 12 E CB 0.144 29.644 29.700 -0.333 0.000 0.745 12 E HN 0.345 8.705 8.360 -0.000 0.000 0.458 13 I N 1.258 121.550 120.570 -0.463 0.000 2.202 13 I HA -0.240 3.930 4.170 0.001 0.000 0.242 13 I C 2.631 178.499 176.117 -0.414 0.000 1.091 13 I CA 0.791 61.829 61.300 -0.436 0.000 1.368 13 I CB -1.031 36.700 38.000 -0.450 0.000 1.058 13 I HN 0.144 8.354 8.210 -0.000 0.000 0.410 14 I N 1.119 121.424 120.570 -0.440 0.000 2.163 14 I HA -0.351 3.819 4.170 0.001 0.000 0.243 14 I C 2.260 178.125 176.117 -0.419 0.000 1.085 14 I CA 1.402 62.471 61.300 -0.385 0.000 1.347 14 I CB -0.514 37.343 38.000 -0.238 0.000 1.044 14 I HN 0.281 8.491 8.210 -0.000 0.000 0.408 15 N N 0.636 119.124 118.700 -0.353 0.000 2.149 15 N HA -0.186 4.554 4.740 0.001 0.000 0.188 15 N C 1.732 177.058 175.510 -0.308 0.000 1.019 15 N CA 1.307 54.156 53.050 -0.337 0.000 0.857 15 N CB -0.240 38.096 38.487 -0.252 0.000 0.997 15 N HN 0.484 8.864 8.380 -0.000 0.000 0.426 16 E N 0.177 120.219 120.200 -0.262 0.000 2.046 16 E HA -0.117 4.233 4.350 0.001 0.000 0.190 16 E C 1.885 178.369 176.600 -0.193 0.000 0.982 16 E CA 0.474 56.755 56.400 -0.198 0.000 0.800 16 E CB -0.103 29.498 29.700 -0.165 0.000 0.756 16 E HN 0.112 8.472 8.360 -0.000 0.000 0.449 17 L N 1.328 122.423 121.223 -0.213 0.000 2.056 17 L HA -0.168 4.173 4.340 0.001 0.000 0.207 17 L C 2.414 179.138 176.870 -0.244 0.000 1.078 17 L CA 2.171 56.927 54.840 -0.141 0.000 0.749 17 L CB -0.671 41.363 42.059 -0.040 0.000 0.901 17 L HN 0.066 8.296 8.230 -0.000 0.000 0.433 18 S N -0.418 114.911 115.700 -0.620 0.000 2.382 18 S HA -0.155 4.316 4.470 0.001 0.000 0.228 18 S C 2.133 176.411 174.600 -0.537 0.000 1.027 18 S CA 0.932 58.420 58.200 -1.186 0.000 0.991 18 S CB -1.102 60.862 63.200 -2.060 0.000 0.823 18 S HN 0.521 8.831 8.310 -0.000 0.000 0.469 19 A N 1.500 124.117 122.820 -0.338 0.000 1.933 19 A HA -0.012 4.308 4.320 0.001 0.000 0.218 19 A C 2.451 180.024 177.584 -0.019 0.000 1.175 19 A CA 1.856 53.812 52.037 -0.134 0.000 0.628 19 A CB -1.343 17.581 19.000 -0.127 0.000 0.814 19 A HN 0.601 8.751 8.150 -0.000 0.000 0.444 20 S N -0.635 115.038 115.700 -0.045 0.000 2.356 20 S HA -0.127 4.344 4.470 0.001 0.000 0.223 20 S C 1.918 176.553 174.600 0.059 0.000 1.032 20 S CA 1.741 59.947 58.200 0.010 0.000 1.005 20 S CB -0.469 62.733 63.200 0.002 0.000 0.867 20 S HN 0.296 8.606 8.310 -0.000 0.000 0.449 21 V N 0.624 120.597 119.914 0.097 0.000 2.307 21 V HA -0.086 4.034 4.120 0.001 0.000 0.245 21 V C 2.086 178.305 176.094 0.208 0.000 1.045 21 V CA 2.027 64.439 62.300 0.187 0.000 1.024 21 V CB -0.970 31.079 31.823 0.377 0.000 0.651 21 V HN 0.669 8.859 8.190 -0.000 0.000 0.449 22 Y N 1.825 122.198 120.300 0.121 0.000 2.145 22 Y HA -0.233 4.316 4.550 -0.000 0.000 0.286 22 Y C 2.569 178.515 175.900 0.076 0.000 1.145 22 Y CA 2.028 60.205 58.100 0.127 0.000 1.148 22 Y CB -0.322 38.181 38.460 0.073 0.000 0.981 22 Y HN 0.271 8.551 8.280 -0.000 0.000 0.507 23 N N 0.432 119.218 118.700 0.143 0.000 2.149 23 N HA -0.209 4.531 4.740 0.001 0.000 0.188 23 N C 2.028 177.538 175.510 -0.001 0.000 1.019 23 N CA 1.514 54.600 53.050 0.060 0.000 0.857 23 N CB -0.533 38.006 38.487 0.086 0.000 0.997 23 N HN 0.441 8.821 8.380 -0.000 0.000 0.426 24 R N 0.963 121.473 120.500 0.015 0.000 2.073 24 R HA -0.071 4.270 4.340 0.001 0.000 0.234 24 R C 1.842 178.141 176.300 -0.001 0.000 1.134 24 R CA 1.260 57.371 56.100 0.019 0.000 0.952 24 R CB -0.217 30.095 30.300 0.019 0.000 0.850 24 R HN -0.022 8.248 8.270 -0.000 0.000 0.433 25 V N 1.477 121.352 119.914 -0.065 0.000 2.307 25 V HA -0.235 3.885 4.120 0.001 0.000 0.245 25 V C 2.343 178.376 176.094 -0.102 0.000 1.045 25 V CA 1.588 63.825 62.300 -0.105 0.000 1.024 25 V CB -0.597 31.139 31.823 -0.144 0.000 0.651 25 V HN 0.356 8.546 8.190 -0.000 0.000 0.449 26 L N 0.781 121.859 121.223 -0.243 0.000 2.012 26 L HA -0.168 4.173 4.340 0.001 0.000 0.210 26 L C 2.239 179.096 176.870 -0.022 0.000 1.073 26 L CA 2.011 56.734 54.840 -0.193 0.000 0.748 26 L CB -1.047 40.856 42.059 -0.259 0.000 0.891 26 L HN 0.277 8.507 8.230 -0.000 0.000 0.431 27 N N -1.226 117.481 118.700 0.010 0.000 2.104 27 N HA -0.286 4.454 4.740 0.001 0.000 0.190 27 N C 1.900 177.478 175.510 0.113 0.000 1.024 27 N CA 1.871 54.953 53.050 0.053 0.000 0.853 27 N CB -0.507 38.013 38.487 0.055 0.000 1.008 27 N HN 0.565 8.945 8.380 -0.000 0.000 0.424 28 Y N 1.639 121.953 120.300 0.023 0.000 2.114 28 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 28 Y C 2.346 178.331 175.900 0.141 0.000 1.143 28 Y CA 1.234 59.395 58.100 0.102 0.000 1.135 28 Y CB -0.519 37.934 38.460 -0.011 0.000 0.980 28 Y HN -0.197 8.083 8.280 -0.000 0.000 0.499 29 V N 0.589 120.686 119.914 0.305 0.000 2.287 29 V HA -0.351 3.769 4.120 0.001 0.000 0.248 29 V C 2.459 178.610 176.094 0.095 0.000 1.053 29 V CA 2.193 64.607 62.300 0.190 0.000 1.027 29 V CB -0.797 31.088 31.823 0.104 0.000 0.646 29 V HN 0.455 8.645 8.190 -0.000 0.000 0.447 30 L N -0.164 121.095 121.223 0.060 0.000 2.027 30 L HA -0.125 4.215 4.340 0.001 0.000 0.206 30 L C 2.470 179.330 176.870 -0.017 0.000 1.074 30 L CA 1.415 56.267 54.840 0.021 0.000 0.745 30 L CB -0.774 41.294 42.059 0.015 0.000 0.898 30 L HN 0.366 8.596 8.230 -0.000 0.000 0.433 31 N N -0.209 118.468 118.700 -0.038 0.000 2.166 31 N HA -0.183 4.557 4.740 0.001 0.000 0.186 31 N C 1.499 176.828 175.510 -0.302 0.000 1.019 31 N CA 1.375 54.329 53.050 -0.159 0.000 0.856 31 N CB -0.285 38.089 38.487 -0.189 0.000 0.993 31 N HN 0.457 8.837 8.380 -0.000 0.000 0.426 32 H N 0.578 119.514 119.070 -0.224 0.000 2.526 32 H HA 0.187 4.744 4.556 0.001 0.000 0.274 32 H C -0.150 175.114 175.328 -0.106 0.000 0.999 32 H CA -0.077 55.842 56.048 -0.216 0.000 1.157 32 H CB 0.005 29.553 29.762 -0.356 0.000 1.407 32 H HN 0.178 8.458 8.280 -0.000 0.000 0.568 33 E N 0.302 120.498 120.200 -0.006 0.000 2.440 33 E HA -0.218 4.132 4.350 0.001 0.000 0.246 33 E C -0.705 175.914 176.600 0.031 0.000 1.165 33 E CA -0.027 56.375 56.400 0.004 0.000 0.726 33 E CB -1.550 28.140 29.700 -0.017 0.000 1.271 33 E HN 0.517 8.877 8.360 -0.000 0.000 0.397 34 L N 0.797 122.054 121.223 0.057 0.000 2.397 34 L HA 0.140 4.480 4.340 0.001 0.000 0.271 34 L C 1.044 177.942 176.870 0.046 0.000 1.148 34 L CA -0.475 54.401 54.840 0.061 0.000 0.825 34 L CB 0.248 42.359 42.059 0.087 0.000 1.117 34 L HN 0.082 8.312 8.230 -0.000 0.000 0.456 35 N N 2.628 121.351 118.700 0.039 0.000 2.423 35 N HA -0.046 4.694 4.740 0.001 0.000 0.275 35 N C 0.716 176.249 175.510 0.037 0.000 1.283 35 N CA 0.447 53.517 53.050 0.033 0.000 0.932 35 N CB 0.586 39.090 38.487 0.028 0.000 1.185 35 N HN 0.467 8.847 8.380 -0.000 0.000 0.483 36 K N 2.178 122.601 120.400 0.038 0.000 2.360 36 K HA -0.021 4.299 4.320 0.001 0.000 0.201 36 K C 0.321 176.946 176.600 0.041 0.000 1.046 36 K CA 0.730 57.043 56.287 0.042 0.000 0.945 36 K CB 0.215 32.742 32.500 0.045 0.000 0.750 36 K HN 0.513 8.763 8.250 -0.000 0.000 0.464 37 N N 1.174 119.895 118.700 0.035 0.000 2.268 37 N HA -0.042 4.698 4.740 0.001 0.000 0.204 37 N C -0.618 174.909 175.510 0.029 0.000 1.124 37 N CA 0.363 53.432 53.050 0.032 0.000 0.838 37 N CB 0.519 39.022 38.487 0.027 0.000 0.994 37 N HN 0.085 8.465 8.380 -0.000 0.000 0.489 38 D N 0.547 120.965 120.400 0.031 0.000 2.477 38 D HA 0.111 4.751 4.640 0.001 0.000 0.239 38 D C 0.880 177.198 176.300 0.030 0.000 1.102 38 D CA -0.323 53.694 54.000 0.028 0.000 0.901 38 D CB 0.605 41.421 40.800 0.027 0.000 1.026 38 D HN 0.021 8.391 8.370 -0.000 0.000 0.515 39 S N 2.437 118.154 115.700 0.028 0.000 2.547 39 S HA -0.216 4.254 4.470 0.001 0.000 0.235 39 S C 1.582 176.197 174.600 0.025 0.000 0.980 39 S CA 0.469 58.687 58.200 0.029 0.000 0.941 39 S CB 0.156 63.372 63.200 0.027 0.000 0.763 39 S HN 0.393 8.703 8.310 -0.000 0.000 0.532 40 Q N 1.503 121.316 119.800 0.023 0.000 2.187 40 Q HA 0.189 4.530 4.340 0.001 0.000 0.199 40 Q C 0.419 176.432 176.000 0.022 0.000 0.957 40 Q CA 0.563 56.378 55.803 0.020 0.000 0.857 40 Q CB -0.565 28.184 28.738 0.018 0.000 0.929 40 Q HN 0.673 8.943 8.270 -0.000 0.000 0.453 41 L N 2.023 123.262 121.223 0.026 0.000 2.477 41 L HA -0.019 4.321 4.340 0.001 0.000 0.272 41 L C 1.245 178.130 176.870 0.024 0.000 1.157 41 L CA -0.501 54.356 54.840 0.027 0.000 0.889 41 L CB 0.188 42.269 42.059 0.036 0.000 1.158 41 L HN 0.286 8.516 8.230 -0.000 0.000 0.473 42 L N 3.681 124.914 121.223 0.016 0.000 2.021 42 L HA -0.246 4.094 4.340 0.001 0.000 0.215 42 L C 2.169 179.036 176.870 -0.005 0.000 1.074 42 L CA 2.050 56.897 54.840 0.011 0.000 0.760 42 L CB -0.320 41.738 42.059 -0.001 0.000 0.889 42 L HN 0.634 8.864 8.230 -0.000 0.000 0.433 43 E N -1.565 118.617 120.200 -0.031 0.000 2.208 43 E HA -0.107 4.244 4.350 0.001 0.000 0.193 43 E C 2.142 178.736 176.600 -0.010 0.000 0.988 43 E CA 1.097 57.454 56.400 -0.071 0.000 0.828 43 E CB -0.200 29.441 29.700 -0.099 0.000 0.763 43 E HN 0.360 8.720 8.360 -0.000 0.000 0.478 44 V N 1.649 121.578 119.914 0.024 0.000 2.488 44 V HA -0.186 3.935 4.120 0.001 0.000 0.246 44 V C 2.160 178.278 176.094 0.039 0.000 1.046 44 V CA 1.434 63.756 62.300 0.036 0.000 1.053 44 V CB -0.505 31.343 31.823 0.043 0.000 0.679 44 V HN 0.390 8.580 8.190 -0.000 0.000 0.458 45 N N 0.647 119.369 118.700 0.037 0.000 2.120 45 N HA -0.175 4.565 4.740 0.001 0.000 0.188 45 N C 1.936 177.480 175.510 0.056 0.000 1.024 45 N CA 1.663 54.739 53.050 0.043 0.000 0.852 45 N CB -0.084 38.426 38.487 0.037 0.000 1.003 45 N HN 0.409 8.789 8.380 -0.000 0.000 0.424 46 L N 1.266 122.524 121.223 0.058 0.000 2.017 46 L HA -0.073 4.268 4.340 0.001 0.000 0.208 46 L C 2.379 179.299 176.870 0.083 0.000 1.073 46 L CA 1.211 56.100 54.840 0.082 0.000 0.745 46 L CB -1.105 41.003 42.059 0.082 0.000 0.894 46 L HN 0.199 8.429 8.230 -0.000 0.000 0.432 47 L N 0.196 121.450 121.223 0.051 0.000 2.012 47 L HA -0.242 4.098 4.340 0.001 0.000 0.210 47 L C 2.221 179.177 176.870 0.144 0.000 1.073 47 L CA 1.896 56.769 54.840 0.055 0.000 0.748 47 L CB -1.042 41.018 42.059 0.001 0.000 0.891 47 L HN 0.392 8.622 8.230 -0.000 0.000 0.431 48 N N -0.492 118.275 118.700 0.111 0.000 2.166 48 N HA -0.182 4.558 4.740 0.001 0.000 0.186 48 N C 1.815 177.398 175.510 0.122 0.000 1.019 48 N CA 1.407 54.527 53.050 0.116 0.000 0.856 48 N CB -0.242 38.292 38.487 0.078 0.000 0.993 48 N HN 0.593 8.973 8.380 -0.000 0.000 0.426 49 Q N 0.297 120.165 119.800 0.112 0.000 2.119 49 Q HA 0.029 4.369 4.340 0.001 0.000 0.201 49 Q C 2.103 178.199 176.000 0.159 0.000 0.972 49 Q CA 0.718 56.585 55.803 0.107 0.000 0.847 49 Q CB -0.040 28.751 28.738 0.088 0.000 0.903 49 Q HN 0.371 8.641 8.270 -0.000 0.000 0.433 50 L N 0.497 121.861 121.223 0.236 0.000 2.093 50 L HA -0.178 4.163 4.340 0.001 0.000 0.208 50 L C 2.214 179.319 176.870 0.392 0.000 1.085 50 L CA 1.151 56.224 54.840 0.388 0.000 0.755 50 L CB -0.360 42.026 42.059 0.546 0.000 0.904 50 L HN 0.159 8.389 8.230 -0.000 0.000 0.435 51 K N 0.256 120.855 120.400 0.331 0.000 2.057 51 K HA -0.186 4.135 4.320 0.001 0.000 0.207 51 K C 2.121 178.791 176.600 0.116 0.000 1.049 51 K CA 1.173 57.588 56.287 0.213 0.000 0.931 51 K CB -0.189 32.432 32.500 0.202 0.000 0.714 51 K HN 0.226 8.476 8.250 -0.000 0.000 0.440 52 L N 0.597 121.881 121.223 0.102 0.000 2.046 52 L HA -0.181 4.159 4.340 0.001 0.000 0.208 52 L C 2.360 179.242 176.870 0.020 0.000 1.077 52 L CA 1.227 56.095 54.840 0.046 0.000 0.747 52 L CB -0.320 41.758 42.059 0.031 0.000 0.896 52 L HN 0.175 8.405 8.230 -0.000 0.000 0.432 53 A N -0.133 122.704 122.820 0.027 0.000 1.933 53 A HA -0.240 4.080 4.320 0.001 0.000 0.218 53 A C 2.178 179.825 177.584 0.106 0.000 1.175 53 A CA 1.801 53.810 52.037 -0.045 0.000 0.628 53 A CB -0.385 18.508 19.000 -0.179 0.000 0.814 53 A HN 0.442 8.592 8.150 -0.000 0.000 0.444 54 K N -0.671 119.831 120.400 0.171 0.000 2.504 54 K HA 0.022 4.342 4.320 0.001 0.000 0.195 54 K C 1.769 178.355 176.600 -0.023 0.000 1.036 54 K CA 0.447 56.780 56.287 0.077 0.000 0.984 54 K CB -0.028 32.457 32.500 -0.025 0.000 0.788 54 K HN 0.393 8.643 8.250 -0.000 0.000 0.488 55 R N 0.950 121.441 120.500 -0.015 0.000 2.276 55 R HA -0.007 4.333 4.340 0.001 0.000 0.203 55 R C 0.850 177.113 176.300 -0.061 0.000 1.017 55 R CA 0.214 56.293 56.100 -0.036 0.000 1.010 55 R CB -0.175 30.116 30.300 -0.017 0.000 0.900 55 R HN 0.053 8.323 8.270 -0.000 0.000 0.469 56 V N 0.237 120.104 119.914 -0.080 0.000 2.881 56 V HA 0.143 4.264 4.120 0.001 0.000 0.303 56 V C -0.073 175.872 176.094 -0.247 0.000 1.070 56 V CA -1.021 61.189 62.300 -0.151 0.000 1.074 56 V CB 1.135 32.858 31.823 -0.167 0.000 1.012 56 V HN 0.028 8.218 8.190 -0.000 0.000 0.482 57 N N 3.020 121.539 118.700 -0.302 0.000 2.500 57 N HA 0.343 5.083 4.740 0.001 0.000 0.236 57 N C 0.495 175.675 175.510 -0.549 0.000 1.022 57 N CA -0.349 52.519 53.050 -0.304 0.000 0.935 57 N CB 0.515 38.926 38.487 -0.127 0.000 1.147 57 N HN 0.800 9.180 8.380 -0.000 0.000 0.512 58 L N 1.969 122.800 121.223 -0.653 0.000 2.265 58 L HA -0.068 4.272 4.340 0.001 0.000 0.215 58 L C 0.878 177.457 176.870 -0.487 0.000 1.117 58 L CA 0.767 55.191 54.840 -0.694 0.000 0.782 58 L CB -0.430 41.276 42.059 -0.587 0.000 0.914 58 L HN 0.471 8.701 8.230 -0.000 0.000 0.441 59 F N -0.106 119.753 119.950 -0.151 0.000 2.699 59 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 59 F C 1.969 177.751 175.800 -0.030 0.000 1.154 59 F CA 0.874 58.834 58.000 -0.066 0.000 1.457 59 F CB -0.499 38.468 39.000 -0.054 0.000 1.106 59 F HN 0.135 8.435 8.300 -0.000 0.000 0.585 60 D N -1.878 118.556 120.400 0.056 0.000 2.349 60 D HA -0.063 4.578 4.640 0.001 0.000 0.214 60 D C 0.152 176.606 176.300 0.256 0.000 1.063 60 D CA 0.333 54.402 54.000 0.114 0.000 0.847 60 D CB 0.099 40.940 40.800 0.068 0.000 0.933 60 D HN -0.079 8.291 8.370 -0.000 0.000 0.513 61 Y N 1.048 121.364 120.300 0.026 0.000 2.301 61 Y HA 0.321 4.872 4.550 0.001 0.000 0.325 61 Y C 1.220 177.137 175.900 0.028 0.000 1.203 61 Y CA -2.075 56.034 58.100 0.014 0.000 1.255 61 Y CB 0.907 39.363 38.460 -0.007 0.000 1.232 61 Y HN -0.109 8.171 8.280 -0.000 0.000 0.501 62 S N 1.771 117.559 115.700 0.146 0.000 2.624 62 S HA 0.134 4.604 4.470 0.001 0.000 0.263 62 S C 1.103 175.754 174.600 0.086 0.000 1.287 62 S CA -0.683 57.568 58.200 0.085 0.000 0.990 62 S CB 0.684 63.901 63.200 0.029 0.000 0.950 62 S HN 0.625 8.935 8.310 -0.000 0.000 0.561 63 L N 0.665 121.931 121.223 0.071 0.000 2.083 63 L HA 0.000 4.341 4.340 0.001 0.000 0.209 63 L C 2.195 179.101 176.870 0.060 0.000 1.083 63 L CA 1.970 56.853 54.840 0.072 0.000 0.752 63 L CB -1.286 40.810 42.059 0.061 0.000 0.899 63 L HN 0.792 9.022 8.230 -0.000 0.000 0.433 64 E N 0.061 120.280 120.200 0.031 0.000 2.077 64 E HA -0.189 4.161 4.350 0.001 0.000 0.193 64 E C 2.138 178.734 176.600 -0.006 0.000 0.989 64 E CA 1.567 57.974 56.400 0.012 0.000 0.800 64 E CB -0.227 29.468 29.700 -0.007 0.000 0.746 64 E HN 0.607 8.967 8.360 -0.000 0.000 0.452 65 E N 0.101 120.273 120.200 -0.046 0.000 2.150 65 E HA -0.108 4.242 4.350 0.001 0.000 0.193 65 E C 2.006 178.607 176.600 0.002 0.000 0.985 65 E CA 0.583 56.896 56.400 -0.145 0.000 0.814 65 E CB -0.076 29.373 29.700 -0.417 0.000 0.752 65 E HN 0.234 8.594 8.360 -0.000 0.000 0.466 66 L N 0.727 122.017 121.223 0.112 0.000 2.093 66 L HA -0.198 4.142 4.340 0.001 0.000 0.208 66 L C 2.417 179.396 176.870 0.182 0.000 1.085 66 L CA 1.114 56.062 54.840 0.181 0.000 0.755 66 L CB -0.288 41.861 42.059 0.149 0.000 0.904 66 L HN 0.133 8.363 8.230 -0.000 0.000 0.435 67 Q N -0.269 119.616 119.800 0.143 0.000 2.167 67 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 67 Q C 2.422 178.506 176.000 0.140 0.000 0.970 67 Q CA 1.356 57.252 55.803 0.156 0.000 0.855 67 Q CB -0.187 28.607 28.738 0.092 0.000 0.911 67 Q HN 0.544 8.814 8.270 -0.000 0.000 0.438 68 A N 0.411 123.287 122.820 0.093 0.000 1.898 68 A HA -0.108 4.213 4.320 0.001 0.000 0.216 68 A C 2.324 179.992 177.584 0.139 0.000 1.181 68 A CA 1.074 53.154 52.037 0.072 0.000 0.620 68 A CB -0.622 18.380 19.000 0.004 0.000 0.819 68 A HN 0.195 8.345 8.150 -0.000 0.000 0.442 69 V N -0.368 119.651 119.914 0.175 0.000 2.343 69 V HA -0.313 3.807 4.120 0.001 0.000 0.247 69 V C 2.403 178.756 176.094 0.432 0.000 1.051 69 V CA 2.348 64.802 62.300 0.257 0.000 1.036 69 V CB -1.049 30.955 31.823 0.303 0.000 0.654 69 V HN 0.833 9.023 8.190 -0.000 0.000 0.451 70 H N -0.348 118.877 119.070 0.258 0.000 2.353 70 H HA -0.233 4.324 4.556 0.001 0.000 0.300 70 H C 2.418 177.884 175.328 0.230 0.000 1.090 70 H CA 1.635 57.839 56.048 0.260 0.000 1.327 70 H CB 0.340 30.197 29.762 0.158 0.000 1.383 70 H HN 0.426 8.706 8.280 -0.000 0.000 0.508 71 E N 0.289 120.634 120.200 0.241 0.000 2.106 71 E HA -0.215 4.135 4.350 0.001 0.000 0.192 71 E C 2.019 178.683 176.600 0.107 0.000 0.984 71 E CA 1.329 57.789 56.400 0.101 0.000 0.806 71 E CB -0.672 29.054 29.700 0.042 0.000 0.750 71 E HN 0.623 8.983 8.360 -0.000 0.000 0.458 72 Y N -0.636 119.659 120.300 -0.008 0.000 2.081 72 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 72 Y C 1.753 177.524 175.900 -0.216 0.000 1.163 72 Y CA 2.440 60.432 58.100 -0.179 0.000 1.135 72 Y CB -0.643 37.621 38.460 -0.327 0.000 0.970 72 Y HN 0.121 8.401 8.280 -0.000 0.000 0.498 73 W N 0.522 121.932 121.300 0.182 0.000 2.425 73 W HA -0.063 4.598 4.660 0.001 0.000 0.277 73 W C 2.515 179.049 176.519 0.024 0.000 1.231 73 W CA 1.187 58.584 57.345 0.087 0.000 1.248 73 W CB -0.175 29.399 29.460 0.190 0.000 1.117 73 W HN -0.082 8.098 8.180 -0.000 0.000 0.568 74 R N 0.228 120.867 120.500 0.232 0.000 2.066 74 R HA -0.141 4.200 4.340 0.001 0.000 0.232 74 R C 2.435 178.752 176.300 0.030 0.000 1.131 74 R CA 1.891 58.070 56.100 0.132 0.000 0.955 74 R CB -1.036 29.309 30.300 0.075 0.000 0.851 74 R HN 0.206 8.476 8.270 -0.000 0.000 0.432 75 S N 0.634 116.300 115.700 -0.058 0.000 2.382 75 S HA -0.106 4.365 4.470 0.001 0.000 0.228 75 S C 2.027 176.557 174.600 -0.116 0.000 1.027 75 S CA 0.964 59.101 58.200 -0.105 0.000 0.991 75 S CB -0.074 63.025 63.200 -0.168 0.000 0.823 75 S HN 0.097 8.407 8.310 -0.000 0.000 0.469 76 M N 2.148 121.603 119.600 -0.242 0.000 2.319 76 M HA 0.089 4.570 4.480 0.001 0.000 0.265 76 M C 2.031 178.347 176.300 0.027 0.000 1.068 76 M CA 0.973 56.175 55.300 -0.162 0.000 1.118 76 M CB -1.706 30.646 32.600 -0.413 0.000 1.395 76 M HN 0.467 8.757 8.290 -0.000 0.000 0.435 77 N N 0.851 119.590 118.700 0.065 0.000 2.106 77 N HA -0.108 4.632 4.740 0.001 0.000 0.188 77 N C 1.723 177.258 175.510 0.041 0.000 1.029 77 N CA 1.482 54.585 53.050 0.088 0.000 0.848 77 N CB 0.040 38.595 38.487 0.112 0.000 1.007 77 N HN 0.278 8.658 8.380 -0.000 0.000 0.423 78 R N -1.182 119.339 120.500 0.036 0.000 2.066 78 R HA -0.148 4.192 4.340 0.001 0.000 0.232 78 R C 2.051 178.368 176.300 0.029 0.000 1.131 78 R CA 1.472 57.588 56.100 0.026 0.000 0.955 78 R CB -0.712 29.604 30.300 0.027 0.000 0.851 78 R HN 0.354 8.624 8.270 -0.000 0.000 0.432 79 Y N 2.086 122.338 120.300 -0.079 0.000 2.181 79 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 79 Y C 2.602 178.445 175.900 -0.095 0.000 1.146 79 Y CA 1.626 59.671 58.100 -0.092 0.000 1.164 79 Y CB -0.436 37.952 38.460 -0.120 0.000 0.982 79 Y HN 0.099 8.379 8.280 -0.000 0.000 0.515 80 S N -0.174 115.406 115.700 -0.199 0.000 2.370 80 S HA -0.241 4.229 4.470 0.001 0.000 0.226 80 S C 1.897 176.325 174.600 -0.286 0.000 1.033 80 S CA 1.517 59.544 58.200 -0.288 0.000 1.011 80 S CB -0.588 62.547 63.200 -0.108 0.000 0.852 80 S HN 0.536 8.846 8.310 -0.000 0.000 0.457 81 K N 0.898 121.196 120.400 -0.171 0.000 2.209 81 K HA -0.115 4.205 4.320 0.001 0.000 0.204 81 K C 2.521 179.021 176.600 -0.167 0.000 1.048 81 K CA 1.422 57.631 56.287 -0.130 0.000 0.940 81 K CB -0.174 32.288 32.500 -0.064 0.000 0.729 81 K HN 0.605 8.855 8.250 -0.000 0.000 0.451 82 Q N 0.741 120.402 119.800 -0.232 0.000 2.061 82 Q HA -0.098 4.242 4.340 0.001 0.000 0.195 82 Q C 2.128 177.951 176.000 -0.296 0.000 0.967 82 Q CA 1.146 56.816 55.803 -0.221 0.000 0.829 82 Q CB 0.283 28.910 28.738 -0.184 0.000 0.900 82 Q HN 0.251 8.521 8.270 -0.000 0.000 0.450 83 V N -0.647 118.968 119.914 -0.499 0.000 2.626 83 V HA -0.065 4.056 4.120 0.001 0.000 0.252 83 V C 1.438 177.264 176.094 -0.446 0.000 1.067 83 V CA 0.911 62.926 62.300 -0.476 0.000 1.081 83 V CB -0.736 30.696 31.823 -0.652 0.000 0.686 83 V HN 0.200 8.390 8.190 -0.000 0.000 0.468 84 L N 2.438 123.355 121.223 -0.510 0.000 2.416 84 L HA 0.216 4.556 4.340 0.001 0.000 0.243 84 L C 1.556 178.303 176.870 -0.206 0.000 1.373 84 L CA 0.159 54.586 54.840 -0.689 0.000 1.227 84 L CB -0.947 40.739 42.059 -0.621 0.000 1.428 84 L HN 0.316 8.546 8.230 -0.000 0.000 0.425 85 N N 1.416 120.043 118.700 -0.121 0.000 2.349 85 N HA -0.043 4.697 4.740 0.001 0.000 0.180 85 N C 0.584 176.145 175.510 0.086 0.000 1.024 85 N CA 0.663 53.706 53.050 -0.012 0.000 0.869 85 N CB 0.406 38.867 38.487 -0.043 0.000 1.022 85 N HN 0.277 8.657 8.380 -0.000 0.000 0.433 86 K N 1.301 121.780 120.400 0.131 0.000 2.485 86 K HA -0.040 4.280 4.320 0.001 0.000 0.277 86 K C 0.319 177.030 176.600 0.184 0.000 0.990 86 K CA 0.301 56.655 56.287 0.111 0.000 0.994 86 K CB 0.722 33.245 32.500 0.038 0.000 0.906 86 K HN 0.302 8.552 8.250 -0.000 0.000 0.488 87 E N 2.351 122.649 120.200 0.163 0.000 3.099 87 E HA 0.181 4.531 4.350 0.001 0.000 0.259 87 E C -0.898 175.775 176.600 0.121 0.000 1.274 87 E CA -0.557 55.929 56.400 0.143 0.000 1.111 87 E CB 0.805 30.545 29.700 0.066 0.000 1.327 87 E HN 0.577 8.937 8.360 -0.000 0.000 0.652 88 K N -2.118 118.276 120.400 -0.009 0.000 10.719 88 K HA -0.117 4.203 4.320 0.001 0.000 1.185 88 K C -0.887 175.590 176.600 -0.205 0.000 2.116 88 K CA 0.365 56.579 56.287 -0.123 0.000 0.712 88 K CB -1.282 31.107 32.500 -0.185 0.000 1.316 88 K HN 0.292 8.542 8.250 -0.000 0.000 0.443 89 V N -0.153 119.644 119.914 -0.194 0.000 2.248 89 V HA 0.655 4.776 4.120 0.001 0.000 0.309 89 V C 0.406 176.342 176.094 -0.262 0.000 1.722 89 V CA 0.834 63.029 62.300 -0.177 0.000 1.693 89 V CB -1.159 30.596 31.823 -0.114 0.000 1.470 89 V HN 1.198 9.388 8.190 -0.000 0.000 0.518 90 A N 0.000 122.564 122.820 -0.426 0.000 2.254 90 A HA 0.000 4.320 4.320 0.001 0.000 0.244 90 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 90 A CB 0.000 19.000 19.000 0.001 0.000 0.831 90 A HN 0.000 8.150 8.150 -0.000 0.000 0.486