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 1y9o_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMKKWSDTE VFEMLKRMYA RVYGLVQGVG FRKFVQIHAI RLGIKGYAKN DATA SEQUENCE LPDGSVEVVA EGYEEALSKL LERIKQGPPA AEVEKVDYSF SEYKGEFEDF DATA SEQUENCE ETY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 -1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 -1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 0 S N -0.697 114.991 115.700 -0.019 0.000 2.624 0 S HA 0.248 4.706 4.470 -0.020 0.000 0.263 0 S C -0.412 174.165 174.600 -0.038 0.000 1.287 0 S CA -0.219 57.965 58.200 -0.026 0.000 0.990 0 S CB 1.434 64.617 63.200 -0.028 0.000 0.950 0 S HN -0.048 8.251 8.310 -0.018 0.000 0.561 1 M N 1.510 121.080 119.600 -0.050 0.000 2.662 1 M HA 0.001 4.443 4.480 -0.063 0.000 0.214 1 M C -0.638 175.597 176.300 -0.108 0.000 1.737 1 M CA 0.874 56.134 55.300 -0.066 0.000 1.143 1 M CB 0.004 32.573 32.600 -0.050 0.000 1.350 1 M HN 0.312 8.574 8.290 -0.048 0.000 0.572 2 K N 0.300 120.630 120.400 -0.118 0.000 2.276 2 K HA 0.100 4.254 4.320 -0.276 0.000 0.259 2 K C -1.208 175.244 176.600 -0.247 0.000 1.001 2 K CA -0.053 56.108 56.287 -0.210 0.000 0.927 2 K CB 0.583 32.997 32.500 -0.144 0.000 0.969 2 K HN -0.499 7.704 8.250 -0.078 0.000 0.490 3 K N 1.086 121.208 120.400 -0.463 0.000 2.575 3 K HA 0.318 4.529 4.320 -0.182 0.000 0.279 3 K C -2.088 174.127 176.600 -0.642 0.000 0.969 3 K CA -0.788 55.281 56.287 -0.363 0.000 0.868 3 K CB 1.824 34.185 32.500 -0.232 0.000 1.457 3 K HN 0.579 8.382 8.250 -0.745 0.000 0.426 4 W N 2.392 123.695 121.300 0.006 0.000 3.153 4 W HA 0.369 5.035 4.660 0.009 0.000 0.316 4 W C -1.238 175.284 176.519 0.006 0.000 1.255 4 W CA -0.578 56.772 57.345 0.008 0.000 1.192 4 W CB 1.906 31.373 29.460 0.011 0.000 1.400 4 W HN 0.327 8.521 8.180 0.024 0.000 0.568 5 S N 1.458 117.343 115.700 0.310 0.000 2.638 5 S HA 0.676 5.221 4.470 0.125 0.000 0.302 5 S C -1.671 173.007 174.600 0.129 0.000 1.096 5 S CA -0.467 57.831 58.200 0.162 0.000 0.953 5 S CB 3.384 66.653 63.200 0.114 0.000 1.107 5 S HN 0.191 8.753 8.310 0.419 0.000 0.503 6 D N 0.081 120.523 120.400 0.069 0.000 2.653 6 D HA 0.353 5.021 4.640 0.048 0.000 0.258 6 D C -2.097 174.200 176.300 -0.004 0.000 1.252 6 D CA 0.279 54.303 54.000 0.040 0.000 0.777 6 D CB 1.216 42.039 40.800 0.039 0.000 1.339 6 D HN 0.705 9.106 8.370 0.052 0.000 0.422 7 T N 0.321 114.854 114.554 -0.035 0.000 1.884 7 T HA -0.306 3.958 4.350 -0.143 0.000 0.603 7 T C -1.864 172.719 174.700 -0.195 0.000 0.914 7 T CA 0.772 62.804 62.100 -0.113 0.000 3.205 7 T CB -0.210 68.618 68.868 -0.068 0.000 1.886 7 T HN 0.151 8.392 8.240 0.003 0.000 0.439 8 E N 3.941 123.910 120.200 -0.384 0.000 2.343 8 E HA 0.096 4.272 4.350 -0.290 0.000 0.278 8 E C -1.748 174.408 176.600 -0.740 0.000 0.910 8 E CA -1.350 54.810 56.400 -0.399 0.000 0.757 8 E CB 2.694 32.259 29.700 -0.225 0.000 1.218 8 E HN -0.141 7.874 8.360 -0.576 0.000 0.435 9 V N 3.723 123.331 119.914 -0.509 0.000 2.529 9 V HA -0.076 3.662 4.120 -0.637 0.000 0.292 9 V C -0.640 175.318 176.094 -0.227 0.000 1.028 9 V CA 1.419 63.409 62.300 -0.517 0.000 1.074 9 V CB 0.376 31.895 31.823 -0.507 0.000 0.958 9 V HN 0.143 8.154 8.190 -0.354 -0.033 0.481 10 F N 5.319 125.335 119.950 0.109 0.000 1.964 10 F HA 0.365 4.946 4.527 0.090 0.000 0.217 10 F C -1.148 174.821 175.800 0.280 0.000 1.267 10 F CA -0.468 57.627 58.000 0.158 0.000 1.271 10 F CB 0.624 39.693 39.000 0.115 0.000 1.937 10 F HN 0.365 8.924 8.300 0.432 0.000 0.147 11 E N 0.945 121.500 120.200 0.593 0.000 2.339 11 E HA 0.166 4.665 4.350 0.248 0.000 0.262 11 E C -1.084 175.498 176.600 -0.029 0.000 0.934 11 E CA -1.064 55.465 56.400 0.216 0.000 0.802 11 E CB 2.714 32.423 29.700 0.015 0.000 1.275 11 E HN -0.358 8.292 8.360 0.484 0.000 0.427 12 M N -3.697 115.730 119.600 -0.288 0.000 7.319 12 M HA -0.349 3.861 4.480 -0.451 0.000 0.157 12 M C -2.329 173.412 176.300 -0.932 0.000 0.480 12 M CA 0.857 55.872 55.300 -0.475 0.000 1.311 12 M CB 0.158 32.617 32.600 -0.234 0.000 0.421 12 M HN 0.118 8.306 8.290 -0.171 0.000 0.190 13 L N -9.332 111.395 121.223 -0.826 0.000 2.789 13 L HA 0.195 4.262 4.340 -0.453 0.000 0.258 13 L C -2.380 174.181 176.870 -0.516 0.000 0.966 13 L CA -0.745 53.710 54.840 -0.642 0.000 0.916 13 L CB 2.438 44.125 42.059 -0.619 0.000 1.475 13 L HN -0.164 7.487 8.230 -0.964 0.000 0.418 14 K N 1.142 121.456 120.400 -0.142 0.000 2.138 14 K HA 0.231 4.662 4.320 0.185 0.000 0.263 14 K C -1.141 175.524 176.600 0.107 0.000 0.965 14 K CA -1.967 54.370 56.287 0.082 0.000 0.868 14 K CB 3.390 36.006 32.500 0.193 0.000 1.083 14 K HN 0.407 8.519 8.250 -0.074 0.094 0.443 15 R N 6.765 127.386 120.500 0.202 0.000 2.242 15 R HA 0.058 4.582 4.340 0.100 -0.124 0.334 15 R C -0.215 176.206 176.300 0.202 0.000 1.071 15 R CA -0.109 56.094 56.100 0.172 0.000 0.922 15 R CB -0.060 30.369 30.300 0.216 0.000 1.023 15 R HN 0.468 9.000 8.270 0.290 -0.088 0.458 16 M N 5.943 125.644 119.600 0.168 0.000 2.151 16 M HA 0.164 4.839 4.480 0.326 0.000 0.349 16 M C -1.803 174.622 176.300 0.208 0.000 1.284 16 M CA -0.811 54.624 55.300 0.226 0.000 1.173 16 M CB -0.421 32.280 32.600 0.167 0.000 1.469 16 M HN 0.216 8.563 8.290 0.095 0.000 0.439 17 Y N 7.428 127.801 120.300 0.122 0.000 2.465 17 Y HA -0.001 4.718 4.550 0.031 -0.150 0.331 17 Y C -2.377 173.616 175.900 0.155 0.000 1.102 17 Y CA -0.014 58.138 58.100 0.087 0.000 1.358 17 Y CB 1.509 40.007 38.460 0.063 0.000 1.213 17 Y HN -0.309 8.204 8.280 0.388 0.000 0.525 18 A N 8.800 131.474 122.820 -0.243 0.000 2.410 18 A HA 0.395 4.788 4.320 0.122 0.000 0.289 18 A C -2.323 175.071 177.584 -0.316 0.000 1.200 18 A CA -1.338 50.639 52.037 -0.100 0.000 0.751 18 A CB 1.907 20.915 19.000 0.014 0.000 1.161 18 A HN 1.087 8.971 8.150 -0.443 0.000 0.459 19 R N 5.896 126.243 120.500 -0.254 0.000 2.235 19 R HA 0.197 4.258 4.340 -0.464 0.000 0.338 19 R C -1.807 174.414 176.300 -0.132 0.000 1.087 19 R CA -1.705 54.224 56.100 -0.285 0.000 0.948 19 R CB -0.138 30.127 30.300 -0.058 0.000 1.099 19 R HN 0.179 8.427 8.270 -0.036 0.000 0.483 20 V N 7.946 127.715 119.914 -0.240 0.000 2.333 20 V HA 0.150 4.230 4.120 -0.067 0.000 0.274 20 V C -1.862 174.068 176.094 -0.274 0.000 1.028 20 V CA -0.873 61.288 62.300 -0.232 0.000 0.851 20 V CB 0.468 32.000 31.823 -0.486 0.000 1.000 20 V HN 0.516 8.536 8.190 -0.283 0.000 0.456 21 Y N 6.497 126.698 120.300 -0.165 0.000 2.419 21 Y HA 0.155 4.763 4.550 -0.101 -0.118 0.328 21 Y C 0.786 176.605 175.900 -0.135 0.000 1.162 21 Y CA -0.568 57.462 58.100 -0.117 0.000 1.174 21 Y CB 2.220 40.642 38.460 -0.064 0.000 1.228 21 Y HN 0.249 8.698 8.280 0.281 0.000 0.473 22 G N -0.470 108.373 108.800 0.072 0.000 2.352 22 G HA2 -0.291 3.692 3.960 0.039 0.000 0.324 22 G HA3 -0.291 3.885 3.960 -0.005 -0.219 0.324 22 G C -1.966 172.925 174.900 -0.014 0.000 1.249 22 G CA -0.392 44.718 45.100 0.017 0.000 1.053 22 G HN -0.593 7.757 8.290 0.101 0.000 0.492 23 L N 2.093 123.307 121.223 -0.014 0.000 2.718 23 L HA 0.206 4.548 4.340 0.004 0.000 0.242 23 L C 0.698 177.563 176.870 -0.007 0.000 1.203 23 L CA -0.537 54.301 54.840 -0.004 0.000 1.011 23 L CB 0.027 42.090 42.059 0.006 0.000 1.250 23 L HN 0.011 8.234 8.230 -0.012 0.000 0.437 24 V N -5.998 113.885 119.914 -0.052 0.000 3.141 24 V HA -0.202 3.925 4.120 0.011 0.000 0.265 24 V C 0.163 176.301 176.094 0.072 0.000 1.126 24 V CA 0.307 62.577 62.300 -0.050 0.000 1.141 24 V CB -0.331 31.277 31.823 -0.358 0.000 0.743 24 V HN -0.495 7.517 8.190 -0.088 0.125 0.492 25 Q N -0.692 119.138 119.800 0.049 0.000 2.428 25 Q HA -0.385 4.019 4.340 0.107 0.000 0.276 25 Q C 1.927 177.972 176.000 0.074 0.000 1.059 25 Q CA 2.118 57.966 55.803 0.075 0.000 0.923 25 Q CB 0.013 28.780 28.738 0.048 0.000 1.283 25 Q HN -0.601 7.625 8.270 0.011 0.050 0.447 26 G N 2.269 111.113 108.800 0.073 0.000 4.039 26 G HA2 -0.483 3.505 3.960 0.046 0.000 0.220 26 G HA3 -0.483 3.504 3.960 0.045 0.000 0.220 26 G C -0.566 174.370 174.900 0.059 0.000 1.391 26 G CA 0.511 45.644 45.100 0.055 0.000 0.920 26 G HN 0.641 8.978 8.290 0.078 0.000 0.599 27 V N 0.188 120.147 119.914 0.075 0.000 3.376 27 V HA 0.096 4.244 4.120 0.048 0.000 0.303 27 V C 0.852 177.002 176.094 0.093 0.000 1.100 27 V CA -0.550 61.796 62.300 0.076 0.000 1.126 27 V CB 0.268 32.142 31.823 0.084 0.000 1.085 27 V HN -0.483 7.687 8.190 0.078 0.066 0.480 28 G N 1.033 109.870 108.800 0.061 0.000 3.471 28 G HA2 0.069 4.031 3.960 0.004 0.000 0.254 28 G HA3 0.069 4.029 3.960 0.000 0.000 0.254 28 G C -0.513 174.426 174.900 0.065 0.000 1.199 28 G CA -0.205 44.913 45.100 0.029 0.000 1.683 28 G HN 0.532 8.847 8.290 0.042 0.000 0.625 29 F N 4.157 124.139 119.950 0.054 0.000 2.031 29 F HA -0.271 4.347 4.527 0.152 0.000 0.295 29 F C -0.016 175.811 175.800 0.045 0.000 1.133 29 F CA 2.362 60.407 58.000 0.076 0.000 1.188 29 F CB 0.590 39.610 39.000 0.033 0.000 0.974 29 F HN -0.265 8.071 8.300 0.231 0.103 0.473 30 R N -1.395 118.497 120.500 -1.013 0.000 2.152 30 R HA -0.334 3.170 4.340 -1.394 0.000 0.232 30 R C 2.059 178.065 176.300 -0.491 0.000 1.117 30 R CA 2.860 58.412 56.100 -0.914 0.000 0.981 30 R CB -0.939 29.083 30.300 -0.463 0.000 0.870 30 R HN 0.324 8.325 8.270 -0.449 0.000 0.451 31 K N 0.125 120.357 120.400 -0.279 0.000 2.031 31 K HA -0.222 3.985 4.320 -0.188 0.000 0.205 31 K C 1.775 178.330 176.600 -0.076 0.000 1.049 31 K CA 2.090 58.282 56.287 -0.158 0.000 0.939 31 K CB -0.684 31.765 32.500 -0.084 0.000 0.717 31 K HN -0.718 7.251 8.250 -0.231 0.143 0.438 32 F N 1.296 121.112 119.950 -0.223 0.000 2.095 32 F HA -0.317 4.159 4.527 -0.085 0.000 0.298 32 F C 1.707 177.393 175.800 -0.190 0.000 1.104 32 F CA 1.632 59.540 58.000 -0.154 0.000 1.232 32 F CB -0.549 38.383 39.000 -0.113 0.000 0.987 32 F HN -0.077 8.154 8.300 0.065 0.108 0.475 33 V N -2.029 117.719 119.914 -0.277 0.000 2.392 33 V HA -0.551 3.337 4.120 -0.387 0.000 0.249 33 V C 1.876 177.756 176.094 -0.356 0.000 1.059 33 V CA 4.942 67.013 62.300 -0.381 0.000 1.051 33 V CB -0.544 30.997 31.823 -0.469 0.000 0.658 33 V HN -0.033 7.947 8.190 -0.350 0.000 0.455 34 Q N -0.882 118.683 119.800 -0.392 0.000 1.993 34 Q HA -0.275 3.624 4.340 -0.735 0.000 0.202 34 Q C 2.406 178.284 176.000 -0.203 0.000 0.984 34 Q CA 2.949 58.491 55.803 -0.436 0.000 0.837 34 Q CB -0.597 27.924 28.738 -0.361 0.000 0.902 34 Q HN -0.866 7.046 8.270 -0.328 0.161 0.423 35 I N -0.625 119.919 120.570 -0.043 0.000 2.091 35 I HA -0.583 3.572 4.170 -0.024 0.000 0.240 35 I C 2.251 178.384 176.117 0.025 0.000 1.046 35 I CA 3.694 65.015 61.300 0.034 0.000 1.306 35 I CB -1.267 36.834 38.000 0.167 0.000 1.018 35 I HN 0.142 8.337 8.210 -0.025 0.000 0.404 36 H N -1.152 117.889 119.070 -0.048 0.000 2.326 36 H HA -0.316 4.228 4.556 -0.019 0.000 0.301 36 H C 2.125 177.416 175.328 -0.062 0.000 1.081 36 H CA 3.724 59.742 56.048 -0.051 0.000 1.334 36 H CB 0.294 30.005 29.762 -0.084 0.000 1.385 36 H HN -0.742 7.716 8.280 0.297 0.000 0.504 37 A N 0.303 123.133 122.820 0.017 0.000 1.873 37 A HA -0.403 3.974 4.320 0.095 0.000 0.218 37 A C 2.079 179.681 177.584 0.029 0.000 1.193 37 A CA 3.264 55.314 52.037 0.021 0.000 0.629 37 A CB -0.645 18.281 19.000 -0.123 0.000 0.826 37 A HN -0.067 8.070 8.150 -0.021 0.000 0.447 38 I N -0.910 119.635 120.570 -0.042 0.000 2.179 38 I HA -0.406 3.782 4.170 0.029 0.000 0.242 38 I C 2.588 178.698 176.117 -0.013 0.000 1.088 38 I CA 2.984 64.274 61.300 -0.016 0.000 1.357 38 I CB -0.467 37.501 38.000 -0.053 0.000 1.051 38 I HN 0.297 8.447 8.210 -0.100 0.000 0.409 39 R N 0.226 120.699 120.500 -0.045 0.000 2.105 39 R HA -0.266 4.038 4.340 -0.060 0.000 0.239 39 R C 1.782 178.056 176.300 -0.044 0.000 1.135 39 R CA 2.918 58.978 56.100 -0.067 0.000 0.967 39 R CB -0.018 30.194 30.300 -0.147 0.000 0.861 39 R HN -0.124 8.111 8.270 -0.059 0.000 0.442 40 L N -5.219 115.992 121.223 -0.019 0.000 2.592 40 L HA 0.084 4.408 4.340 -0.027 0.000 0.227 40 L C -0.493 176.391 176.870 0.024 0.000 1.127 40 L CA -0.375 54.463 54.840 -0.004 0.000 0.884 40 L CB 0.314 42.381 42.059 0.014 0.000 1.065 40 L HN -0.385 7.825 8.230 -0.011 0.013 0.457 41 G N -0.589 108.239 108.800 0.047 0.000 2.385 41 G HA2 -0.307 3.703 3.960 0.084 0.000 0.294 41 G HA3 -0.307 3.691 3.960 0.064 0.000 0.294 41 G C -0.476 174.506 174.900 0.136 0.000 1.070 41 G CA 0.071 45.219 45.100 0.081 0.000 1.172 41 G HN -0.494 7.634 8.290 0.036 0.184 0.516 42 I N -0.560 120.115 120.570 0.174 0.000 2.530 42 I HA 0.369 4.758 4.170 0.181 -0.111 0.297 42 I C -0.736 175.558 176.117 0.296 0.000 1.011 42 I CA -2.486 58.950 61.300 0.226 0.000 1.107 42 I CB 1.914 40.076 38.000 0.269 0.000 1.285 42 I HN -0.305 8.005 8.210 0.166 0.000 0.436 43 K N 2.314 122.804 120.400 0.149 0.000 2.168 43 K HA 0.158 4.605 4.320 0.212 0.000 0.239 43 K C -0.777 175.586 176.600 -0.396 0.000 0.999 43 K CA -1.086 55.243 56.287 0.070 0.000 0.900 43 K CB 1.798 34.351 32.500 0.089 0.000 1.111 43 K HN -0.310 7.991 8.250 0.085 0.000 0.452 44 G N -1.552 106.927 108.800 -0.536 0.000 2.403 44 G HA2 -0.087 3.245 3.960 -1.125 0.000 0.223 44 G HA3 -0.087 2.821 3.960 -1.847 -0.056 0.223 44 G C -2.757 171.655 174.900 -0.813 0.000 1.287 44 G CA 0.722 45.114 45.100 -1.180 0.000 0.982 44 G HN 0.319 8.471 8.290 -0.069 0.096 0.471 45 Y N 0.520 120.223 120.300 -0.994 0.000 2.457 45 Y HA 0.270 5.138 4.550 0.234 -0.177 0.322 45 Y C -2.716 173.158 175.900 -0.044 0.000 1.218 45 Y CA -0.024 57.960 58.100 -0.193 0.000 1.116 45 Y CB 3.355 41.745 38.460 -0.117 0.000 1.335 45 Y HN -0.084 7.541 8.280 -1.091 0.000 0.452 46 A N 6.606 129.378 122.820 -0.080 0.000 2.654 46 A HA 0.458 4.760 4.320 -0.029 0.000 0.345 46 A C -2.154 175.228 177.584 -0.336 0.000 1.368 46 A CA -1.495 50.473 52.037 -0.114 0.000 0.895 46 A CB 0.723 19.676 19.000 -0.079 0.000 1.143 46 A HN 1.024 9.065 8.150 -0.181 0.000 0.490 47 K N 5.511 125.718 120.400 -0.322 0.000 2.222 47 K HA -0.042 3.753 4.320 -0.874 0.000 0.243 47 K C -0.853 175.492 176.600 -0.425 0.000 1.160 47 K CA -1.808 54.129 56.287 -0.584 0.000 1.090 47 K CB -0.071 32.174 32.500 -0.424 0.000 1.694 47 K HN -0.204 7.927 8.250 -0.197 0.000 0.361 48 N N 5.616 124.206 118.700 -0.183 0.000 2.892 48 N HA -0.167 4.574 4.740 0.002 0.000 0.300 48 N C -0.645 174.944 175.510 0.132 0.000 1.211 48 N CA -0.094 52.970 53.050 0.022 0.000 1.158 48 N CB -0.554 37.997 38.487 0.106 0.000 1.455 48 N HN -0.333 7.927 8.380 -0.126 0.044 0.524 49 L N 3.253 124.486 121.223 0.017 0.000 2.534 49 L HA 0.012 4.522 4.340 0.284 0.000 0.271 49 L C -0.973 175.952 176.870 0.093 0.000 1.178 49 L CA -1.321 53.589 54.840 0.115 0.000 0.907 49 L CB -0.779 41.302 42.059 0.037 0.000 1.164 49 L HN -0.336 7.780 8.230 -0.115 0.046 0.482 50 P HA 0.075 4.538 4.420 0.070 0.000 0.244 50 P C -1.515 175.816 177.300 0.052 0.000 1.769 50 P CA -0.058 63.088 63.100 0.076 0.000 1.102 50 P CB -1.047 30.699 31.700 0.076 0.000 1.937 51 D N 1.062 121.483 120.400 0.035 0.000 2.783 51 D HA -0.005 4.654 4.640 0.032 0.000 0.306 51 D C 1.025 177.335 176.300 0.016 0.000 1.633 51 D CA -0.846 53.170 54.000 0.027 0.000 0.796 51 D CB 0.212 41.028 40.800 0.028 0.000 1.230 51 D HN 0.000 8.343 8.370 0.028 0.044 0.441 52 G N 0.596 109.402 108.800 0.009 0.000 2.708 52 G HA2 -0.432 3.744 3.960 0.000 0.000 0.229 52 G HA3 -0.432 3.543 3.960 0.026 0.000 0.229 52 G C 0.037 174.906 174.900 -0.052 0.000 1.236 52 G CA 1.039 46.139 45.100 0.001 0.000 0.749 52 G HN 0.438 8.738 8.290 0.015 0.000 0.515 53 S N 2.858 118.504 115.700 -0.090 0.000 2.642 53 S HA 0.088 4.419 4.470 -0.426 -0.117 0.309 53 S C -0.065 174.391 174.600 -0.241 0.000 1.125 53 S CA -0.649 57.385 58.200 -0.276 0.000 1.055 53 S CB 0.131 63.162 63.200 -0.281 0.000 1.157 53 S HN -0.391 7.887 8.310 -0.043 0.006 0.513 54 V N 5.986 125.763 119.914 -0.227 0.000 2.432 54 V HA 0.168 4.216 4.120 -0.120 0.000 0.275 54 V C -1.992 173.983 176.094 -0.198 0.000 1.043 54 V CA -1.667 60.550 62.300 -0.139 0.000 0.925 54 V CB 2.680 34.510 31.823 0.012 0.000 0.985 54 V HN 0.131 8.161 8.190 -0.266 0.000 0.466 55 E N 8.692 128.773 120.200 -0.198 0.000 2.231 55 E HA 0.295 4.400 4.350 -0.407 0.000 0.277 55 E C -1.629 174.844 176.600 -0.211 0.000 0.999 55 E CA -1.792 54.438 56.400 -0.283 0.000 0.827 55 E CB 1.515 31.083 29.700 -0.219 0.000 1.101 55 E HN -0.141 8.117 8.360 -0.169 0.000 0.393 56 V N 2.099 121.852 119.914 -0.268 0.000 2.604 56 V HA 0.445 4.650 4.120 -0.111 -0.152 0.305 56 V C -0.932 175.015 176.094 -0.245 0.000 1.043 56 V CA -1.222 60.984 62.300 -0.157 0.000 0.888 56 V CB 3.541 35.365 31.823 0.001 0.000 0.995 56 V HN 0.648 8.488 8.190 -0.405 0.107 0.429 57 V N 0.675 120.412 119.914 -0.294 0.000 2.435 57 V HA 0.488 4.524 4.120 -0.140 0.000 0.263 57 V C -1.091 174.663 176.094 -0.568 0.000 1.087 57 V CA -2.431 59.666 62.300 -0.339 0.000 1.253 57 V CB -0.586 31.011 31.823 -0.377 0.000 1.462 57 V HN 0.212 8.204 8.190 -0.329 0.000 0.547 58 A N 3.369 125.933 122.820 -0.426 0.000 2.406 58 A HA 0.047 3.874 4.320 -1.069 -0.148 0.243 58 A C -1.143 176.310 177.584 -0.217 0.000 1.082 58 A CA -0.362 51.396 52.037 -0.465 0.000 0.786 58 A CB 1.956 20.930 19.000 -0.044 0.000 1.029 58 A HN -0.555 7.460 8.150 -0.224 0.000 0.495 59 E N -0.712 119.395 120.200 -0.154 0.000 2.302 59 E HA 0.524 5.014 4.350 -0.011 -0.147 0.263 59 E C -1.268 175.339 176.600 0.013 0.000 0.897 59 E CA -0.937 55.432 56.400 -0.050 0.000 0.809 59 E CB 3.585 33.248 29.700 -0.061 0.000 1.270 59 E HN 0.530 8.739 8.360 -0.252 0.000 0.410 60 G N 2.565 111.392 108.800 0.045 0.000 2.619 60 G HA2 0.522 4.584 3.960 0.169 0.000 0.296 60 G HA3 0.522 4.550 3.960 0.113 0.000 0.296 60 G C -1.631 173.350 174.900 0.136 0.000 1.334 60 G CA -1.052 44.117 45.100 0.115 0.000 0.934 60 G HN 0.370 8.687 8.290 0.046 0.000 0.476 61 Y N 1.969 122.273 120.300 0.007 0.000 2.392 61 Y HA -0.182 4.388 4.550 0.034 0.000 0.249 61 Y C 0.486 176.399 175.900 0.022 0.000 1.032 61 Y CA 4.090 62.204 58.100 0.024 0.000 1.040 61 Y CB 0.825 39.298 38.460 0.023 0.000 1.029 61 Y HN 0.433 8.976 8.280 0.438 0.000 0.470 62 E N -5.273 115.041 120.200 0.190 0.000 3.678 62 E HA 0.009 4.395 4.350 0.060 0.000 0.251 62 E C 0.658 177.266 176.600 0.013 0.000 1.255 62 E CA 0.702 57.149 56.400 0.077 0.000 1.648 62 E CB 0.520 30.262 29.700 0.071 0.000 2.201 62 E HN -0.320 8.147 8.360 0.178 0.000 0.751 63 E N 1.519 121.698 120.200 -0.035 0.000 2.049 63 E HA -0.283 4.039 4.350 -0.047 0.000 0.198 63 E C 1.899 178.476 176.600 -0.040 0.000 1.007 63 E CA 3.057 59.422 56.400 -0.058 0.000 0.809 63 E CB -0.370 29.265 29.700 -0.107 0.000 0.749 63 E HN 0.356 8.680 8.360 -0.060 0.000 0.450 64 A N -1.254 121.541 122.820 -0.042 0.000 2.015 64 A HA -0.140 4.168 4.320 -0.020 0.000 0.219 64 A C 2.115 179.719 177.584 0.033 0.000 1.163 64 A CA 2.466 54.498 52.037 -0.009 0.000 0.646 64 A CB -1.075 17.918 19.000 -0.013 0.000 0.806 64 A HN 0.168 8.274 8.150 -0.073 0.000 0.448 65 L N 0.186 121.439 121.223 0.049 0.000 1.948 65 L HA -0.317 4.053 4.340 0.049 0.000 0.212 65 L C 1.456 178.325 176.870 -0.001 0.000 1.074 65 L CA 2.768 57.631 54.840 0.038 0.000 0.753 65 L CB -0.402 41.686 42.059 0.048 0.000 0.888 65 L HN -0.218 7.971 8.230 0.055 0.074 0.432 66 S N -0.740 114.953 115.700 -0.012 0.000 2.380 66 S HA -0.502 3.945 4.470 -0.038 0.000 0.229 66 S C 2.431 177.016 174.600 -0.025 0.000 1.043 66 S CA 3.814 61.998 58.200 -0.026 0.000 1.038 66 S CB -0.936 62.250 63.200 -0.023 0.000 0.872 66 S HN 0.171 8.478 8.310 -0.005 0.000 0.456 67 K N 2.772 123.165 120.400 -0.011 0.000 1.978 67 K HA -0.255 4.068 4.320 0.004 0.000 0.214 67 K C 2.247 178.851 176.600 0.006 0.000 1.049 67 K CA 2.887 59.176 56.287 0.005 0.000 0.939 67 K CB -0.548 31.959 32.500 0.012 0.000 0.721 67 K HN -0.310 7.924 8.250 -0.010 0.010 0.441 68 L N 0.068 121.297 121.223 0.010 0.000 2.079 68 L HA -0.289 4.063 4.340 0.020 0.000 0.210 68 L C 1.732 178.552 176.870 -0.083 0.000 1.081 68 L CA 3.029 57.865 54.840 -0.007 0.000 0.752 68 L CB -0.563 41.513 42.059 0.029 0.000 0.896 68 L HN -0.566 7.676 8.230 0.020 0.000 0.433 69 L N -0.800 120.367 121.223 -0.093 0.000 1.961 69 L HA -0.411 3.800 4.340 -0.214 0.000 0.210 69 L C 2.365 179.143 176.870 -0.153 0.000 1.072 69 L CA 3.420 58.162 54.840 -0.163 0.000 0.749 69 L CB -1.035 40.925 42.059 -0.164 0.000 0.889 69 L HN 0.290 8.453 8.230 -0.061 0.030 0.432 70 E N -2.262 117.878 120.200 -0.100 0.000 2.130 70 E HA -0.488 3.817 4.350 -0.075 0.000 0.196 70 E C 2.554 179.095 176.600 -0.098 0.000 0.998 70 E CA 3.040 59.393 56.400 -0.077 0.000 0.806 70 E CB -0.240 29.436 29.700 -0.041 0.000 0.738 70 E HN 0.017 8.224 8.360 -0.077 0.106 0.459 71 R N -0.959 119.466 120.500 -0.126 0.000 2.115 71 R HA -0.301 3.924 4.340 -0.192 0.000 0.239 71 R C 1.941 178.053 176.300 -0.314 0.000 1.133 71 R CA 2.851 58.804 56.100 -0.245 0.000 0.935 71 R CB -1.035 29.055 30.300 -0.351 0.000 0.853 71 R HN -0.099 8.087 8.270 -0.100 0.023 0.433 72 I N -1.044 119.345 120.570 -0.302 0.000 2.090 72 I HA -0.479 3.418 4.170 -0.455 0.000 0.236 72 I C 1.966 177.977 176.117 -0.176 0.000 1.064 72 I CA 3.863 64.985 61.300 -0.296 0.000 1.324 72 I CB -0.198 37.673 38.000 -0.216 0.000 1.044 72 I HN -0.770 7.278 8.210 -0.270 0.000 0.399 73 K N -2.243 118.081 120.400 -0.127 0.000 2.044 73 K HA -0.387 3.907 4.320 -0.043 0.000 0.210 73 K C 1.993 178.567 176.600 -0.044 0.000 1.049 73 K CA 2.695 58.943 56.287 -0.065 0.000 0.927 73 K CB -0.715 31.755 32.500 -0.050 0.000 0.713 73 K HN -0.781 7.378 8.250 -0.151 0.000 0.443 74 Q N 1.530 121.298 119.800 -0.054 0.000 2.030 74 Q HA -0.156 4.179 4.340 -0.009 0.000 0.204 74 Q C 1.089 177.088 176.000 -0.002 0.000 0.986 74 Q CA 1.689 57.478 55.803 -0.024 0.000 0.843 74 Q CB 0.712 29.434 28.738 -0.026 0.000 0.904 74 Q HN -0.548 7.675 8.270 -0.079 0.000 0.420 75 G N 1.280 110.068 108.800 -0.019 0.000 3.005 75 G HA2 0.408 4.438 3.960 0.118 0.000 0.342 75 G HA3 0.408 4.448 3.960 0.133 0.000 0.342 75 G C -2.578 172.380 174.900 0.097 0.000 1.101 75 G CA -1.868 43.282 45.100 0.083 0.000 1.225 75 G HN -0.063 8.170 8.290 -0.095 0.000 0.462 76 P HA 0.403 4.854 4.420 0.051 0.000 0.272 76 P C -1.705 175.729 177.300 0.224 0.000 1.240 76 P CA -1.924 61.237 63.100 0.102 0.000 0.791 76 P CB -0.106 31.631 31.700 0.061 0.000 0.978 77 P HA -0.012 4.687 4.420 0.465 0.000 0.273 77 P C -0.306 177.096 177.300 0.169 0.000 1.250 77 P CA -0.643 62.639 63.100 0.302 0.000 0.793 77 P CB 0.467 32.358 31.700 0.318 0.000 1.011 78 A N -0.372 122.532 122.820 0.139 0.000 2.728 78 A HA -0.032 4.321 4.320 0.054 0.000 0.258 78 A C -1.248 176.371 177.584 0.059 0.000 1.454 78 A CA -0.168 51.910 52.037 0.069 0.000 1.146 78 A CB -1.928 17.091 19.000 0.031 0.000 0.985 78 A HN 0.406 8.660 8.150 0.173 0.000 0.603 79 A N -1.418 121.437 122.820 0.058 0.000 2.602 79 A HA 0.189 4.526 4.320 0.028 0.000 0.290 79 A C -1.650 175.942 177.584 0.013 0.000 1.114 79 A CA -0.525 51.531 52.037 0.033 0.000 0.683 79 A CB 2.121 21.142 19.000 0.035 0.000 1.281 79 A HN -0.516 7.567 8.150 0.068 0.108 0.416 80 E N 0.893 121.095 120.200 0.004 0.000 1.775 80 E HA -0.060 4.290 4.350 0.000 0.000 0.266 80 E C -0.926 175.662 176.600 -0.019 0.000 1.191 80 E CA -0.446 55.952 56.400 -0.003 0.000 1.048 80 E CB -1.727 27.973 29.700 0.001 0.000 1.081 80 E HN 0.395 8.759 8.360 0.007 0.000 0.434 81 V N 5.775 125.669 119.914 -0.032 0.000 2.458 81 V HA -0.248 3.966 4.120 -0.081 -0.142 0.287 81 V C -0.212 175.868 176.094 -0.024 0.000 1.009 81 V CA 1.246 63.513 62.300 -0.054 0.000 1.091 81 V CB 0.773 32.551 31.823 -0.074 0.000 0.960 81 V HN -0.263 7.879 8.190 -0.020 0.036 0.476 82 E N 10.550 130.744 120.200 -0.009 0.000 2.057 82 E HA 0.013 4.354 4.350 -0.015 0.000 0.190 82 E C -0.888 175.693 176.600 -0.032 0.000 0.969 82 E CA 1.265 57.659 56.400 -0.010 0.000 0.812 82 E CB 1.029 30.734 29.700 0.009 0.000 0.777 82 E HN 0.439 8.678 8.360 -0.000 0.121 0.455 83 K N -2.937 117.450 120.400 -0.023 0.000 3.009 83 K HA 0.015 4.309 4.320 -0.043 0.000 0.228 83 K C -1.711 174.904 176.600 0.025 0.000 1.307 83 K CA -0.270 55.974 56.287 -0.072 0.000 0.882 83 K CB 0.942 33.309 32.500 -0.221 0.000 1.275 83 K HN -0.649 7.627 8.250 0.044 0.000 0.551 84 V N 4.521 124.483 119.914 0.079 0.000 2.382 84 V HA -0.170 4.230 4.120 0.217 -0.150 0.250 84 V C -0.849 175.353 176.094 0.180 0.000 1.069 84 V CA 0.453 62.837 62.300 0.139 0.000 1.130 84 V CB -0.099 31.757 31.823 0.055 0.000 1.165 84 V HN -0.148 8.063 8.190 0.036 0.000 0.483 85 D N 10.158 130.698 120.400 0.234 0.000 2.505 85 D HA 0.158 4.866 4.640 0.114 0.000 0.242 85 D C -1.244 175.190 176.300 0.224 0.000 1.136 85 D CA -2.267 51.840 54.000 0.177 0.000 0.954 85 D CB -0.109 40.765 40.800 0.123 0.000 1.002 85 D HN -0.392 8.196 8.370 0.362 0.000 0.512 86 Y N 3.597 123.969 120.300 0.121 0.000 2.299 86 Y HA -0.048 4.579 4.550 0.128 0.000 0.335 86 Y C -1.250 174.764 175.900 0.189 0.000 1.287 86 Y CA -0.679 57.503 58.100 0.136 0.000 1.424 86 Y CB 0.721 39.239 38.460 0.096 0.000 1.326 86 Y HN -0.609 7.927 8.280 0.426 0.000 0.567 87 S N 1.754 117.601 115.700 0.245 0.000 2.779 87 S HA 0.223 4.640 4.470 -0.089 0.000 0.293 87 S C -1.509 173.273 174.600 0.303 0.000 1.150 87 S CA -0.945 57.334 58.200 0.132 0.000 1.057 87 S CB 1.908 65.198 63.200 0.149 0.000 1.021 87 S HN 0.656 9.152 8.310 0.487 0.107 0.485 88 F N 7.667 127.705 119.950 0.147 0.000 2.571 88 F HA -0.165 4.507 4.527 0.242 0.000 0.384 88 F C -1.511 174.355 175.800 0.109 0.000 1.058 88 F CA 0.195 58.304 58.000 0.181 0.000 1.200 88 F CB 0.044 39.143 39.000 0.165 0.000 1.077 88 F HN 0.435 8.880 8.300 0.242 0.000 0.558 89 S N 6.496 122.195 115.700 -0.002 0.000 3.137 89 S HA 0.299 4.518 4.470 -0.418 0.000 0.292 89 S C -1.860 172.718 174.600 -0.037 0.000 1.041 89 S CA -0.724 57.370 58.200 -0.177 0.000 0.956 89 S CB 2.414 65.591 63.200 -0.038 0.000 1.360 89 S HN -0.109 8.382 8.310 0.301 0.000 0.690 90 E N 0.454 120.666 120.200 0.020 0.000 2.369 90 E HA 0.169 4.667 4.350 0.247 0.000 0.270 90 E C -1.833 174.864 176.600 0.163 0.000 0.909 90 E CA -1.701 54.778 56.400 0.133 0.000 0.775 90 E CB 1.751 31.485 29.700 0.056 0.000 1.270 90 E HN -0.013 8.333 8.360 -0.023 0.000 0.445 91 Y N 0.115 120.441 120.300 0.045 0.000 2.393 91 Y HA 0.105 4.698 4.550 0.072 0.000 0.338 91 Y C -0.327 175.586 175.900 0.022 0.000 1.029 91 Y CA -1.405 56.724 58.100 0.047 0.000 1.239 91 Y CB 0.066 38.552 38.460 0.044 0.000 1.170 91 Y HN 0.267 8.916 8.280 0.615 0.000 0.515 92 K N 7.268 127.638 120.400 -0.051 0.000 2.031 92 K HA -0.049 4.128 4.320 -0.239 0.000 0.205 92 K C -0.285 176.225 176.600 -0.150 0.000 1.049 92 K CA 0.091 56.289 56.287 -0.148 0.000 0.939 92 K CB 0.461 32.925 32.500 -0.059 0.000 0.717 92 K HN 0.669 8.972 8.250 0.088 0.000 0.438 93 G N -2.650 106.172 108.800 0.037 0.000 2.677 93 G HA2 0.104 4.150 3.960 0.143 0.000 0.291 93 G HA3 0.104 4.058 3.960 -0.010 0.000 0.291 93 G C -2.735 172.300 174.900 0.225 0.000 1.435 93 G CA -0.426 44.736 45.100 0.103 0.000 0.826 93 G HN -0.484 7.878 8.290 0.120 0.000 0.491 94 E N -0.363 119.947 120.200 0.183 0.000 2.259 94 E HA -0.097 4.701 4.350 0.241 -0.303 0.281 94 E C -0.859 175.786 176.600 0.076 0.000 1.027 94 E CA -0.958 55.539 56.400 0.163 0.000 0.838 94 E CB 0.978 30.734 29.700 0.093 0.000 1.066 94 E HN -0.106 8.341 8.360 0.144 0.000 0.401 95 F N 2.705 122.651 119.950 -0.006 0.000 2.459 95 F HA -0.019 4.492 4.527 -0.027 0.000 0.346 95 F C 0.882 176.684 175.800 0.004 0.000 1.128 95 F CA 0.225 58.212 58.000 -0.021 0.000 1.268 95 F CB 1.376 40.344 39.000 -0.054 0.000 1.161 95 F HN 0.374 9.342 8.300 0.499 -0.369 0.583 96 E N 3.441 123.713 120.200 0.119 0.000 1.795 96 E HA -0.194 4.208 4.350 0.087 0.000 0.261 96 E C -0.857 175.844 176.600 0.169 0.000 1.238 96 E CA -0.023 56.440 56.400 0.104 0.000 1.001 96 E CB -1.699 28.029 29.700 0.046 0.000 1.065 96 E HN 0.256 8.635 8.360 0.031 0.000 0.418 97 D N -0.437 120.071 120.400 0.180 0.000 3.856 97 D HA -0.323 4.438 4.640 0.201 0.000 0.276 97 D C -2.010 174.483 176.300 0.321 0.000 2.073 97 D CA 1.632 55.763 54.000 0.218 0.000 1.163 97 D CB -0.376 40.532 40.800 0.181 0.000 0.937 97 D HN -0.052 8.392 8.370 0.159 0.021 1.140 98 F N 0.611 120.642 119.950 0.135 0.000 2.612 98 F HA 0.498 5.265 4.527 0.170 -0.138 0.332 98 F C -1.642 174.234 175.800 0.127 0.000 1.167 98 F CA -2.385 55.691 58.000 0.126 0.000 0.970 98 F CB 2.045 41.076 39.000 0.052 0.000 1.234 98 F HN 0.062 8.567 8.300 0.342 0.000 0.453 99 E N 6.731 127.281 120.200 0.583 0.000 2.359 99 E HA 0.422 4.858 4.350 0.143 0.000 0.266 99 E C -2.199 174.426 176.600 0.041 0.000 0.920 99 E CA -2.488 54.095 56.400 0.304 0.000 0.788 99 E CB 3.732 33.675 29.700 0.405 0.000 1.279 99 E HN 0.445 9.267 8.360 0.770 0.000 0.438 100 T N 0.102 114.589 114.554 -0.111 0.000 2.859 100 T HA 0.256 4.528 4.350 -0.357 -0.136 0.281 100 T C -0.183 174.405 174.700 -0.187 0.000 1.005 100 T CA -1.918 60.038 62.100 -0.239 0.000 1.025 100 T CB 1.423 70.191 68.868 -0.167 0.000 0.977 100 T HN 0.096 8.315 8.240 -0.036 0.000 0.458 101 Y N 0.000 120.048 120.300 -0.421 0.000 2.660 101 Y HA 0.000 4.476 4.550 -0.123 0.000 0.201 101 Y CA 0.000 57.985 58.100 -0.192 0.000 1.940 101 Y CB 0.000 38.383 38.460 -0.128 0.000 1.050 101 Y HN 0.000 8.123 8.280 -0.262 0.000 0.758