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 2g9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDSTATFIID GMHCKSCVSN IESTLSALQY VSSIVVSLEN RSAIVVYNAS DATA SEQUENCE SVTPESLRKA IEAVSPGLYR VSITSEV 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 N HA 0.000 4.714 4.740 -0.043 0.000 0.000 1 N C 0.000 175.470 175.510 -0.066 0.000 0.000 1 N CA 0.000 53.025 53.050 -0.042 0.000 0.000 1 N CB 0.000 38.467 38.487 -0.033 0.000 0.000 2 D N 0.364 120.722 120.400 -0.070 0.000 2.400 2 D HA -0.025 4.545 4.640 -0.116 0.000 0.238 2 D C -0.422 175.768 176.300 -0.183 0.000 1.157 2 D CA -0.043 53.892 54.000 -0.108 0.000 0.889 2 D CB 0.627 41.388 40.800 -0.065 0.000 1.199 2 D HN -0.303 8.037 8.370 -0.050 0.000 0.436 3 S N 0.858 116.345 115.700 -0.356 0.000 2.617 3 S HA 0.129 4.368 4.470 -0.384 0.000 0.269 3 S C -0.603 173.769 174.600 -0.379 0.000 1.292 3 S CA 0.713 58.561 58.200 -0.588 0.000 1.010 3 S CB 1.493 63.776 63.200 -1.527 0.000 0.944 3 S HN 0.170 8.158 8.310 -0.371 0.099 0.536 4 T N 1.480 115.934 114.554 -0.167 0.000 2.889 4 T HA 0.563 5.239 4.350 0.247 -0.178 0.315 4 T C -1.926 172.912 174.700 0.230 0.000 1.291 4 T CA -0.108 62.059 62.100 0.111 0.000 1.028 4 T CB 3.531 72.428 68.868 0.048 0.000 1.235 4 T HN 0.174 8.311 8.240 -0.171 0.000 0.491 5 A N 2.512 125.493 122.820 0.269 0.000 2.610 5 A HA 0.483 4.779 4.320 -0.040 0.000 0.291 5 A C -2.990 174.526 177.584 -0.114 0.000 1.086 5 A CA -0.327 51.743 52.037 0.054 0.000 0.677 5 A CB 3.312 22.397 19.000 0.142 0.000 1.278 5 A HN 0.927 9.263 8.150 0.309 0.000 0.414 6 T N 1.064 115.307 114.554 -0.519 0.000 2.876 6 T HA 0.954 5.417 4.350 -0.115 -0.182 0.289 6 T C -1.406 172.775 174.700 -0.866 0.000 1.014 6 T CA -1.202 60.647 62.100 -0.418 0.000 0.986 6 T CB 2.316 71.063 68.868 -0.202 0.000 1.021 6 T HN 0.420 8.294 8.240 -0.611 0.000 0.458 7 F N 3.285 123.234 119.950 -0.001 0.000 2.581 7 F HA 0.699 5.421 4.527 -0.015 -0.205 0.311 7 F C -1.987 173.797 175.800 -0.027 0.000 1.113 7 F CA -1.517 56.474 58.000 -0.014 0.000 0.935 7 F CB 4.440 43.433 39.000 -0.012 0.000 1.232 7 F HN 0.945 9.298 8.300 0.088 0.000 0.445 8 I N 1.606 122.229 120.570 0.089 0.000 2.545 8 I HA 0.684 5.005 4.170 0.016 -0.141 0.292 8 I C -2.272 173.833 176.117 -0.019 0.000 1.040 8 I CA -2.243 59.068 61.300 0.019 0.000 1.068 8 I CB 4.152 42.146 38.000 -0.010 0.000 1.251 8 I HN 1.035 9.176 8.210 0.076 0.115 0.424 9 I N 8.398 128.910 120.570 -0.097 0.000 2.378 9 I HA 0.468 4.758 4.170 -0.168 -0.221 0.291 9 I C -1.692 174.313 176.117 -0.185 0.000 0.992 9 I CA -1.872 59.297 61.300 -0.218 0.000 1.154 9 I CB 1.596 39.283 38.000 -0.522 0.000 1.315 9 I HN 0.845 8.998 8.210 -0.094 0.000 0.448 10 D N 5.786 126.105 120.400 -0.136 0.000 2.233 10 D HA 0.167 4.758 4.640 -0.082 0.000 0.240 10 D C 0.043 176.294 176.300 -0.082 0.000 1.074 10 D CA -0.248 53.701 54.000 -0.086 0.000 0.838 10 D CB 2.569 43.348 40.800 -0.036 0.000 1.124 10 D HN 0.127 8.315 8.370 -0.112 0.115 0.475 11 G N 3.811 112.585 108.800 -0.044 0.000 2.192 11 G HA2 -0.275 3.723 3.960 0.063 0.000 0.193 11 G HA3 -0.275 3.733 3.960 0.079 0.000 0.193 11 G C -0.801 174.170 174.900 0.120 0.000 0.999 11 G CA -0.261 44.867 45.100 0.048 0.000 0.659 11 G HN 0.279 8.541 8.290 -0.047 0.000 0.503 12 M N -0.703 118.882 119.600 -0.025 0.000 2.248 12 M HA -0.101 4.598 4.480 0.364 0.000 0.337 12 M C 0.723 177.178 176.300 0.260 0.000 1.121 12 M CA 1.385 56.739 55.300 0.091 0.000 1.155 12 M CB 0.405 32.890 32.600 -0.191 0.000 1.514 12 M HN -0.672 7.465 8.290 -0.163 0.055 0.452 13 H N 3.916 123.067 119.070 0.136 0.000 2.832 13 H HA -0.044 4.549 4.556 0.062 0.000 0.297 13 H C 0.434 175.795 175.328 0.056 0.000 1.103 13 H CA -0.509 55.588 56.048 0.081 0.000 1.201 13 H CB -1.944 27.866 29.762 0.079 0.000 1.291 13 H HN 0.384 8.846 8.280 0.302 0.000 0.614 14 C N -0.807 118.580 119.300 0.145 0.000 0.168 14 C HA -0.431 4.061 4.460 0.054 0.000 0.017 14 C C -0.259 174.776 174.990 0.075 0.000 0.171 14 C CA 1.450 60.516 59.018 0.080 0.000 0.499 14 C CB -0.441 27.337 27.740 0.063 0.000 3.212 14 C HN 0.027 8.198 8.230 0.137 0.140 1.118 15 K N 1.998 122.433 120.400 0.057 0.000 2.442 15 K HA -0.273 4.072 4.320 0.042 0.000 0.198 15 K C 1.429 178.060 176.600 0.053 0.000 1.044 15 K CA 2.669 58.984 56.287 0.047 0.000 0.948 15 K CB -0.178 32.343 32.500 0.035 0.000 0.762 15 K HN 0.497 8.776 8.250 0.049 0.000 0.472 16 S N -0.699 115.042 115.700 0.069 0.000 2.427 16 S HA -0.177 4.323 4.470 0.050 0.000 0.224 16 S C 1.368 176.011 174.600 0.072 0.000 1.047 16 S CA 2.648 60.888 58.200 0.067 0.000 0.953 16 S CB 0.047 63.292 63.200 0.075 0.000 0.824 16 S HN -0.667 7.643 8.310 0.084 0.050 0.502 17 C N 3.823 123.183 119.300 0.101 0.000 2.398 17 C HA -0.369 4.120 4.460 0.049 0.000 0.276 17 C C 2.142 177.196 174.990 0.107 0.000 1.222 17 C CA 4.895 63.975 59.018 0.102 0.000 1.746 17 C CB -1.053 26.787 27.740 0.166 0.000 2.039 17 C HN -0.634 7.677 8.230 0.136 0.000 0.470 18 V N -1.471 118.495 119.914 0.086 0.000 2.277 18 V HA -0.551 3.607 4.120 0.063 0.000 0.255 18 V C 1.890 178.017 176.094 0.055 0.000 1.074 18 V CA 4.735 67.073 62.300 0.063 0.000 1.058 18 V CB -0.356 31.494 31.823 0.046 0.000 0.656 18 V HN 0.576 8.817 8.190 0.084 0.000 0.449 19 S N -3.489 112.238 115.700 0.045 0.000 2.446 19 S HA -0.090 4.599 4.470 0.033 -0.199 0.225 19 S C 1.610 176.224 174.600 0.024 0.000 1.016 19 S CA 1.939 60.159 58.200 0.033 0.000 0.943 19 S CB -0.215 63.001 63.200 0.028 0.000 0.786 19 S HN -0.478 7.769 8.310 0.047 0.091 0.508 20 N N 2.520 121.233 118.700 0.022 0.000 2.149 20 N HA -0.291 4.444 4.740 -0.009 0.000 0.188 20 N C 1.948 177.462 175.510 0.006 0.000 1.019 20 N CA 3.608 56.658 53.050 0.000 0.000 0.857 20 N CB -0.088 38.384 38.487 -0.025 0.000 0.997 20 N HN -0.565 7.749 8.380 0.032 0.086 0.426 21 I N -0.726 119.867 120.570 0.039 0.000 2.286 21 I HA -0.449 3.742 4.170 0.036 0.000 0.245 21 I C 1.666 177.801 176.117 0.029 0.000 1.104 21 I CA 3.953 65.282 61.300 0.050 0.000 1.397 21 I CB -0.770 37.287 38.000 0.096 0.000 1.072 21 I HN -0.305 7.829 8.210 0.056 0.110 0.417 22 E N 0.848 121.067 120.200 0.032 0.000 2.049 22 E HA -0.465 3.905 4.350 0.033 0.000 0.198 22 E C 2.727 179.335 176.600 0.014 0.000 1.007 22 E CA 3.651 60.067 56.400 0.027 0.000 0.809 22 E CB -0.431 29.286 29.700 0.027 0.000 0.749 22 E HN -0.526 7.856 8.360 0.037 0.000 0.450 23 S N -2.223 113.481 115.700 0.006 0.000 2.368 23 S HA -0.192 4.276 4.470 -0.003 0.000 0.224 23 S C 1.451 176.041 174.600 -0.017 0.000 1.029 23 S CA 3.253 61.450 58.200 -0.005 0.000 0.988 23 S CB -0.019 63.175 63.200 -0.009 0.000 0.838 23 S HN -0.148 8.168 8.310 0.009 0.000 0.462 24 T N 1.987 116.527 114.554 -0.023 0.000 2.812 24 T HA -0.147 4.176 4.350 -0.046 0.000 0.264 24 T C 1.839 176.515 174.700 -0.039 0.000 1.042 24 T CA 3.299 65.376 62.100 -0.039 0.000 1.140 24 T CB 0.441 69.279 68.868 -0.051 0.000 0.870 24 T HN -0.128 7.997 8.240 -0.016 0.105 0.445 25 L N 0.880 122.089 121.223 -0.024 0.000 2.044 25 L HA -0.081 4.242 4.340 -0.028 0.000 0.205 25 L C 1.740 178.610 176.870 -0.000 0.000 1.075 25 L CA 2.906 57.736 54.840 -0.017 0.000 0.747 25 L CB -0.698 41.353 42.059 -0.013 0.000 0.903 25 L HN 0.059 8.280 8.230 -0.014 0.000 0.435 26 S N -2.519 113.185 115.700 0.006 0.000 2.727 26 S HA -0.175 4.315 4.470 0.032 0.000 0.226 26 S C -0.140 174.455 174.600 -0.007 0.000 0.963 26 S CA 1.158 59.366 58.200 0.014 0.000 0.950 26 S CB -0.865 62.347 63.200 0.019 0.000 0.779 26 S HN -0.056 8.257 8.310 0.005 0.000 0.532 27 A N -0.336 122.465 122.820 -0.032 0.000 2.390 27 A HA 0.106 4.400 4.320 -0.044 0.000 0.232 27 A C -0.361 177.160 177.584 -0.104 0.000 1.233 27 A CA -0.234 51.769 52.037 -0.056 0.000 0.907 27 A CB 0.915 19.881 19.000 -0.057 0.000 0.967 27 A HN -0.510 7.481 8.150 -0.034 0.139 0.512 28 L N -0.530 120.614 121.223 -0.131 0.000 2.331 28 L HA -0.011 4.119 4.340 -0.349 0.000 0.278 28 L C 1.084 177.749 176.870 -0.342 0.000 1.106 28 L CA -0.540 54.108 54.840 -0.320 0.000 0.824 28 L CB 0.224 42.072 42.059 -0.352 0.000 1.142 28 L HN -0.563 7.624 8.230 -0.071 0.000 0.443 29 Q N 5.119 124.663 119.800 -0.427 0.000 2.576 29 Q HA -0.259 4.001 4.340 -0.134 0.000 0.218 29 Q C 0.101 176.027 176.000 -0.123 0.000 0.983 29 Q CA 2.212 57.870 55.803 -0.242 0.000 0.920 29 Q CB -0.347 28.267 28.738 -0.207 0.000 0.973 29 Q HN 0.709 8.709 8.270 -0.449 0.000 0.528 30 Y N -9.159 111.162 120.300 0.035 0.000 2.500 30 Y HA 0.198 4.789 4.550 0.069 0.000 0.246 30 Y C -2.013 173.957 175.900 0.117 0.000 1.146 30 Y CA -3.456 54.688 58.100 0.074 0.000 1.230 30 Y CB -0.231 38.281 38.460 0.086 0.000 1.214 30 Y HN -0.574 7.217 8.280 -0.647 0.101 0.526 31 V N 0.789 120.923 119.914 0.366 0.000 2.539 31 V HA 0.075 4.445 4.120 0.416 0.000 0.292 31 V C -0.909 175.294 176.094 0.181 0.000 1.045 31 V CA -0.954 61.536 62.300 0.317 0.000 0.945 31 V CB 1.215 33.197 31.823 0.265 0.000 0.993 31 V HN -0.321 7.862 8.190 0.164 0.105 0.464 32 S N 5.642 121.442 115.700 0.167 0.000 2.483 32 S HA 0.125 4.644 4.470 0.082 0.000 0.221 32 S C 0.191 174.840 174.600 0.082 0.000 1.030 32 S CA 0.887 59.147 58.200 0.101 0.000 0.925 32 S CB 0.884 64.131 63.200 0.078 0.000 0.795 32 S HN 0.858 9.182 8.310 0.213 0.114 0.511 33 S N -2.124 113.636 115.700 0.100 0.000 2.683 33 S HA 0.076 4.585 4.470 0.066 0.000 0.264 33 S C -2.236 172.423 174.600 0.099 0.000 1.066 33 S CA 0.582 58.831 58.200 0.081 0.000 0.846 33 S CB 1.962 65.200 63.200 0.064 0.000 1.114 33 S HN -0.050 8.341 8.310 0.136 0.000 0.476 34 I N 0.054 120.673 120.570 0.081 0.000 2.793 34 I HA 0.494 4.884 4.170 0.106 -0.157 0.295 34 I C -2.728 173.429 176.117 0.066 0.000 1.610 34 I CA -0.486 60.865 61.300 0.085 0.000 0.986 34 I CB 3.589 41.636 38.000 0.079 0.000 1.402 34 I HN 0.058 8.307 8.210 0.065 0.000 0.500 35 V N 6.671 126.627 119.914 0.069 0.000 2.733 35 V HA 0.368 4.516 4.120 0.047 0.000 0.306 35 V C -2.398 173.732 176.094 0.060 0.000 1.084 35 V CA -1.104 61.229 62.300 0.055 0.000 0.905 35 V CB 4.561 36.411 31.823 0.046 0.000 1.010 35 V HN 0.802 9.044 8.190 0.086 0.000 0.424 36 V N 5.552 125.496 119.914 0.050 0.000 2.532 36 V HA 0.293 4.449 4.120 0.060 0.000 0.295 36 V C -0.794 175.323 176.094 0.038 0.000 1.041 36 V CA -2.176 60.153 62.300 0.049 0.000 0.926 36 V CB 2.347 34.199 31.823 0.048 0.000 0.992 36 V HN 0.603 8.819 8.190 0.043 0.000 0.457 37 S N 9.108 124.828 115.700 0.034 0.000 3.517 37 S HA 0.025 4.509 4.470 0.023 0.000 0.284 37 S C 0.803 175.416 174.600 0.021 0.000 1.260 37 S CA 0.122 58.337 58.200 0.024 0.000 0.975 37 S CB -1.477 61.734 63.200 0.019 0.000 1.540 37 S HN 0.657 8.879 8.310 0.039 0.112 0.506 38 L N 5.787 127.023 121.223 0.021 0.000 2.043 38 L HA -0.409 3.946 4.340 0.024 0.000 0.212 38 L C 1.210 178.091 176.870 0.017 0.000 1.075 38 L CA 3.298 58.150 54.840 0.021 0.000 0.752 38 L CB -0.186 41.885 42.059 0.020 0.000 0.891 38 L HN -0.430 7.813 8.230 0.022 0.000 0.432 39 E N -2.574 117.634 120.200 0.014 0.000 2.077 39 E HA -0.303 4.054 4.350 0.012 0.000 0.193 39 E C 1.102 177.707 176.600 0.009 0.000 0.989 39 E CA 2.416 58.823 56.400 0.011 0.000 0.800 39 E CB -0.023 29.682 29.700 0.008 0.000 0.746 39 E HN 0.269 8.638 8.360 0.014 0.000 0.452 40 N N -2.765 115.940 118.700 0.008 0.000 2.643 40 N HA 0.123 4.863 4.740 0.001 0.000 0.305 40 N C -0.849 174.661 175.510 0.000 0.000 1.283 40 N CA -0.112 52.939 53.050 0.003 0.000 0.946 40 N CB 1.548 40.035 38.487 0.001 0.000 1.149 40 N HN -0.428 7.819 8.380 0.010 0.139 0.600 41 R N -3.406 117.087 120.500 -0.011 0.000 2.694 41 R HA 0.250 4.573 4.340 -0.028 0.000 0.334 41 R C -1.379 174.903 176.300 -0.030 0.000 1.143 41 R CA -0.651 55.432 56.100 -0.030 0.000 1.073 41 R CB -0.682 29.590 30.300 -0.046 0.000 1.366 41 R HN 0.366 8.629 8.270 -0.011 0.000 0.577 42 S N -0.212 115.487 115.700 -0.001 0.000 2.661 42 S HA 0.795 5.391 4.470 0.029 -0.108 0.285 42 S C -2.153 172.478 174.600 0.053 0.000 1.138 42 S CA -1.307 56.907 58.200 0.024 0.000 0.855 42 S CB 3.846 67.056 63.200 0.017 0.000 1.136 42 S HN -0.736 7.515 8.310 0.005 0.061 0.484 43 A N -1.073 121.807 122.820 0.100 0.000 2.449 43 A HA 0.704 5.192 4.320 0.090 -0.113 0.302 43 A C -2.548 175.135 177.584 0.166 0.000 1.048 43 A CA -1.234 50.879 52.037 0.127 0.000 0.708 43 A CB 3.432 22.515 19.000 0.139 0.000 1.274 43 A HN 1.029 9.255 8.150 0.126 0.000 0.410 44 I N 2.304 122.952 120.570 0.131 0.000 2.330 44 I HA 0.496 4.897 4.170 0.134 -0.150 0.289 44 I C -1.462 174.756 176.117 0.168 0.000 1.001 44 I CA -0.699 60.679 61.300 0.130 0.000 1.193 44 I CB 1.535 39.578 38.000 0.071 0.000 1.345 44 I HN 0.830 9.104 8.210 0.106 0.000 0.461 45 V N 7.762 127.826 119.914 0.251 0.000 2.540 45 V HA 0.334 4.566 4.120 0.187 0.000 0.302 45 V C -1.799 174.478 176.094 0.304 0.000 1.035 45 V CA -1.739 60.716 62.300 0.259 0.000 0.873 45 V CB 2.292 34.282 31.823 0.279 0.000 0.992 45 V HN 1.132 9.498 8.190 0.293 0.000 0.428 46 V N 7.474 127.538 119.914 0.251 0.000 2.350 46 V HA 0.379 4.757 4.120 0.214 -0.130 0.285 46 V C -1.142 175.113 176.094 0.269 0.000 1.014 46 V CA -1.111 61.319 62.300 0.217 0.000 0.831 46 V CB 0.420 32.312 31.823 0.114 0.000 1.000 46 V HN 0.890 9.086 8.190 0.199 0.113 0.433 47 Y N 5.098 125.442 120.300 0.073 0.000 2.876 47 Y HA 0.383 5.098 4.550 0.101 -0.104 0.318 47 Y C -2.533 173.399 175.900 0.053 0.000 1.275 47 Y CA -3.398 54.748 58.100 0.077 0.000 1.144 47 Y CB 2.041 40.538 38.460 0.060 0.000 1.376 47 Y HN 0.608 8.842 8.280 0.122 0.120 0.589 48 N N 0.668 119.377 118.700 0.015 0.000 2.454 48 N HA 0.146 4.821 4.740 -0.236 -0.076 0.291 48 N C -2.090 173.391 175.510 -0.048 0.000 1.079 48 N CA 0.196 53.190 53.050 -0.093 0.000 0.893 48 N CB 3.301 41.788 38.487 0.000 0.000 1.512 48 N HN -0.451 8.095 8.380 0.277 0.000 0.497 49 A N 3.796 126.538 122.820 -0.130 0.000 2.596 49 A HA 0.322 4.636 4.320 -0.011 0.000 0.305 49 A C -1.211 176.320 177.584 -0.088 0.000 1.032 49 A CA 0.273 52.273 52.037 -0.062 0.000 0.776 49 A CB 1.643 20.653 19.000 0.015 0.000 1.253 49 A HN 0.054 8.071 8.150 -0.223 0.000 0.402 50 S N 2.316 117.992 115.700 -0.040 0.000 2.377 50 S HA -0.127 4.312 4.470 -0.052 0.000 0.223 50 S C 1.110 175.699 174.600 -0.018 0.000 1.030 50 S CA 1.252 59.431 58.200 -0.035 0.000 0.970 50 S CB 0.132 63.320 63.200 -0.019 0.000 0.830 50 S HN 0.334 8.633 8.310 -0.019 0.000 0.473 51 S N 4.714 120.415 115.700 0.002 0.000 3.829 51 S HA -0.027 4.451 4.470 0.014 0.000 0.250 51 S C -0.874 173.754 174.600 0.046 0.000 1.263 51 S CA -0.568 57.644 58.200 0.020 0.000 0.955 51 S CB -0.985 62.230 63.200 0.024 0.000 1.611 51 S HN 0.020 8.333 8.310 0.005 0.000 0.483 52 V N 7.676 127.613 119.914 0.039 0.000 2.613 52 V HA -0.327 3.860 4.120 0.112 0.000 0.289 52 V C -0.239 175.935 176.094 0.133 0.000 0.985 52 V CA 1.476 63.831 62.300 0.090 0.000 1.181 52 V CB -0.533 31.320 31.823 0.050 0.000 0.883 52 V HN 0.088 8.227 8.190 0.010 0.057 0.465 53 T N 10.615 125.303 114.554 0.223 0.000 3.209 53 T HA 0.369 4.757 4.350 0.065 0.000 0.366 53 T C -1.240 173.464 174.700 0.005 0.000 1.293 53 T CA -2.350 59.806 62.100 0.094 0.000 1.417 53 T CB 0.611 69.498 68.868 0.031 0.000 1.013 53 T HN -0.144 8.342 8.240 0.411 0.000 0.572 54 P HA -0.037 4.347 4.420 -0.059 0.000 0.231 54 P C 0.678 178.030 177.300 0.087 0.000 1.168 54 P CA 0.934 64.093 63.100 0.098 0.000 0.779 54 P CB 0.835 32.653 31.700 0.197 0.000 0.844 55 E N -1.176 119.037 120.200 0.021 0.000 2.160 55 E HA -0.373 4.015 4.350 0.064 0.000 0.195 55 E C 1.714 178.260 176.600 -0.089 0.000 0.991 55 E CA 3.632 60.033 56.400 0.002 0.000 0.810 55 E CB -0.851 28.848 29.700 -0.002 0.000 0.742 55 E HN 0.525 8.858 8.360 0.016 0.037 0.466 56 S N -0.602 114.985 115.700 -0.188 0.000 2.387 56 S HA -0.247 4.165 4.470 -0.098 0.000 0.226 56 S C 2.075 176.538 174.600 -0.229 0.000 1.026 56 S CA 3.119 61.195 58.200 -0.207 0.000 0.972 56 S CB -0.144 62.823 63.200 -0.388 0.000 0.814 56 S HN -0.603 7.534 8.310 -0.234 0.033 0.477 57 L N 2.220 123.189 121.223 -0.422 0.000 2.056 57 L HA -0.251 3.887 4.340 -0.337 0.000 0.207 57 L C 1.756 178.177 176.870 -0.750 0.000 1.078 57 L CA 2.405 56.896 54.840 -0.581 0.000 0.749 57 L CB -0.657 40.916 42.059 -0.811 0.000 0.901 57 L HN -0.879 7.063 8.230 -0.479 0.000 0.433 58 R N -0.352 119.698 120.500 -0.751 0.000 2.094 58 R HA -0.490 3.554 4.340 -0.494 0.000 0.239 58 R C 2.090 178.290 176.300 -0.167 0.000 1.137 58 R CA 3.914 59.796 56.100 -0.363 0.000 0.943 58 R CB -0.247 30.087 30.300 0.057 0.000 0.850 58 R HN -0.376 7.560 8.270 -0.556 0.000 0.433 59 K N -1.945 118.384 120.400 -0.119 0.000 2.103 59 K HA -0.217 4.240 4.320 -0.031 -0.156 0.207 59 K C 2.278 178.838 176.600 -0.067 0.000 1.048 59 K CA 2.575 58.825 56.287 -0.061 0.000 0.930 59 K CB -0.634 31.842 32.500 -0.040 0.000 0.716 59 K HN -0.319 7.856 8.250 -0.125 0.000 0.444 60 A N -1.406 121.355 122.820 -0.100 0.000 1.969 60 A HA -0.141 4.143 4.320 -0.059 0.000 0.218 60 A C 1.690 179.226 177.584 -0.079 0.000 1.169 60 A CA 2.541 54.529 52.037 -0.081 0.000 0.635 60 A CB -0.737 18.221 19.000 -0.069 0.000 0.810 60 A HN -0.601 7.357 8.150 -0.148 0.103 0.445 61 I N -2.020 118.495 120.570 -0.091 0.000 2.163 61 I HA -0.390 3.803 4.170 0.039 0.000 0.240 61 I C 2.057 178.249 176.117 0.127 0.000 1.081 61 I CA 3.462 64.780 61.300 0.030 0.000 1.353 61 I CB 0.086 38.097 38.000 0.019 0.000 1.054 61 I HN -0.326 7.776 8.210 -0.180 0.000 0.407 62 E N -0.313 119.947 120.200 0.099 0.000 2.147 62 E HA -0.451 4.028 4.350 0.214 0.000 0.199 62 E C 1.952 178.511 176.600 -0.067 0.000 1.005 62 E CA 3.068 59.517 56.400 0.081 0.000 0.810 62 E CB -0.360 29.370 29.700 0.050 0.000 0.736 62 E HN -0.056 8.327 8.360 0.039 0.000 0.460 63 A N -2.969 119.802 122.820 -0.081 0.000 2.252 63 A HA -0.095 4.162 4.320 -0.105 0.000 0.207 63 A C 0.637 178.120 177.584 -0.168 0.000 1.194 63 A CA 1.682 53.653 52.037 -0.109 0.000 0.809 63 A CB -0.376 18.579 19.000 -0.075 0.000 0.814 63 A HN -0.444 7.544 8.150 -0.056 0.128 0.482 64 V N -4.295 115.461 119.914 -0.262 0.000 3.263 64 V HA 0.001 3.984 4.120 -0.229 0.000 0.248 64 V C -0.620 175.142 176.094 -0.554 0.000 1.145 64 V CA 0.409 62.508 62.300 -0.336 0.000 1.107 64 V CB 1.298 32.968 31.823 -0.255 0.000 0.797 64 V HN -0.376 7.451 8.190 -0.270 0.202 0.467 65 S N -0.389 114.798 115.700 -0.855 0.000 2.486 65 S HA 0.448 4.650 4.470 -0.448 0.000 0.144 65 S C -2.833 171.511 174.600 -0.426 0.000 1.542 65 S CA -2.002 55.752 58.200 -0.743 0.000 1.262 65 S CB 0.276 62.893 63.200 -0.971 0.000 1.462 65 S HN -0.661 7.112 8.310 -0.896 0.000 0.381 66 P HA 0.031 4.489 4.420 -0.061 -0.075 0.268 66 P C 1.287 178.564 177.300 -0.038 0.000 1.205 66 P CA 0.851 63.893 63.100 -0.095 0.000 0.771 66 P CB 0.166 31.820 31.700 -0.077 0.000 0.858 67 G N 1.378 110.183 108.800 0.009 0.000 2.347 67 G HA2 -0.402 3.577 3.960 0.032 0.000 0.247 67 G HA3 -0.402 3.568 3.960 0.018 0.000 0.247 67 G C -0.201 174.736 174.900 0.062 0.000 1.037 67 G CA 0.568 45.686 45.100 0.029 0.000 0.622 67 G HN 0.484 8.786 8.290 0.020 0.000 0.521 68 L N 0.253 121.528 121.223 0.088 0.000 2.200 68 L HA 0.201 4.618 4.340 0.129 0.000 0.200 68 L C -0.722 176.299 176.870 0.253 0.000 1.072 68 L CA 1.455 56.392 54.840 0.162 0.000 0.787 68 L CB 1.406 43.572 42.059 0.178 0.000 0.957 68 L HN -0.771 7.364 8.230 0.046 0.122 0.459 69 Y N -0.319 119.983 120.300 0.002 0.000 2.584 69 Y HA 0.014 4.569 4.550 0.008 0.000 0.351 69 Y C 0.363 176.269 175.900 0.011 0.000 1.030 69 Y CA -0.877 57.224 58.100 0.002 0.000 1.332 69 Y CB -1.519 36.931 38.460 -0.017 0.000 1.148 69 Y HN -0.373 8.102 8.280 0.325 0.000 0.528 70 R N 6.406 126.929 120.500 0.040 0.000 2.891 70 R HA 0.055 4.423 4.340 0.046 0.000 0.248 70 R C -1.409 174.886 176.300 -0.007 0.000 1.439 70 R CA -0.964 55.148 56.100 0.019 0.000 1.288 70 R CB -1.372 28.931 30.300 0.004 0.000 1.212 70 R HN 0.603 8.865 8.270 -0.012 0.000 0.605 71 V N 5.115 125.050 119.914 0.034 0.000 2.432 71 V HA 0.191 4.489 4.120 0.018 -0.167 0.271 71 V C -0.214 175.934 176.094 0.091 0.000 1.046 71 V CA -0.380 61.955 62.300 0.058 0.000 0.945 71 V CB 0.128 32.008 31.823 0.096 0.000 0.992 71 V HN -0.483 7.747 8.190 0.067 0.000 0.471 72 S N 7.652 123.408 115.700 0.093 0.000 2.557 72 S HA 0.298 4.805 4.470 0.062 0.000 0.291 72 S C -0.655 173.964 174.600 0.032 0.000 1.116 72 S CA -1.407 56.828 58.200 0.059 0.000 0.992 72 S CB 3.029 66.238 63.200 0.014 0.000 1.028 72 S HN 0.989 9.226 8.310 0.074 0.118 0.484 73 I N 6.216 126.773 120.570 -0.022 0.000 2.227 73 I HA 0.082 4.191 4.170 -0.430 -0.198 0.297 73 I C 0.385 176.390 176.117 -0.188 0.000 1.173 73 I CA -0.531 60.642 61.300 -0.212 0.000 1.356 73 I CB -1.000 36.891 38.000 -0.180 0.000 1.485 73 I HN 0.678 8.897 8.210 0.014 0.000 0.604 74 T N 8.084 122.530 114.554 -0.179 0.000 3.474 74 T HA -0.079 4.217 4.350 -0.091 0.000 0.270 74 T C -0.596 174.021 174.700 -0.138 0.000 1.079 74 T CA -0.399 61.629 62.100 -0.121 0.000 1.110 74 T CB -0.977 67.843 68.868 -0.079 0.000 1.087 74 T HN -0.164 7.961 8.240 -0.191 0.000 0.784 75 S N 5.096 120.720 115.700 -0.127 0.000 2.672 75 S HA 0.091 4.493 4.470 -0.113 0.000 0.276 75 S C -1.055 173.506 174.600 -0.065 0.000 1.207 75 S CA -0.363 57.775 58.200 -0.104 0.000 1.002 75 S CB 1.257 64.399 63.200 -0.097 0.000 0.998 75 S HN -0.611 7.632 8.310 -0.112 0.000 0.542 76 E N 3.015 123.184 120.200 -0.052 0.000 2.299 76 E HA -0.074 4.255 4.350 -0.035 0.000 0.272 76 E C -0.383 176.197 176.600 -0.033 0.000 1.043 76 E CA 0.861 57.239 56.400 -0.037 0.000 0.895 76 E CB -0.279 29.404 29.700 -0.029 0.000 1.011 76 E HN 0.249 8.577 8.360 -0.053 0.000 0.432 77 V N 0.000 119.897 119.914 -0.029 0.000 0.000 77 V HA 0.000 4.107 4.120 -0.022 0.000 0.000 77 V CA 0.000 62.286 62.300 -0.024 0.000 0.000 77 V CB 0.000 31.808 31.823 -0.025 0.000 0.000 77 V HN 0.000 8.173 8.190 -0.028 0.000 0.000