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 1zza_22_A DATA FIRST_RESID 1 DATA SEQUENCE GSMSIMDHSP TTGVVTVIVI LIAIAALGAL ILGCWCYLRL QRISQSEDEE DATA SEQUENCE SIVGDGETKE PFLLVQYSAK GPCVERKAKL MTPNGPEVHG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -1.179 114.520 115.700 -0.001 0.000 3.469 2 S HA -0.256 4.213 4.470 -0.001 0.000 0.628 2 S C 0.933 175.533 174.600 0.001 0.000 2.687 2 S CA 1.122 59.321 58.200 -0.000 0.000 3.829 2 S CB -0.092 63.108 63.200 -0.001 0.000 0.258 2 S HN -0.050 8.259 8.310 -0.002 0.000 1.222 3 M N -0.078 119.523 119.600 0.001 0.000 3.484 3 M HA 0.081 4.562 4.480 0.002 0.000 0.196 3 M C -1.363 174.939 176.300 0.003 0.000 1.359 3 M CA 1.069 56.370 55.300 0.002 0.000 1.510 3 M CB -1.028 31.573 32.600 0.002 0.000 1.284 3 M HN 0.017 8.308 8.290 0.001 0.000 0.463 4 S N -0.560 115.142 115.700 0.004 0.000 2.397 4 S HA 0.247 4.721 4.470 0.007 0.000 0.190 4 S C -0.943 173.662 174.600 0.007 0.000 1.100 4 S CA -0.041 58.163 58.200 0.006 0.000 1.150 4 S CB 1.402 64.605 63.200 0.005 0.000 1.302 4 S HN -0.239 7.949 8.310 0.003 0.124 0.417 5 I N -0.128 120.448 120.570 0.009 0.000 3.062 5 I HA 0.035 4.210 4.170 0.008 0.000 0.173 5 I C 1.234 177.362 176.117 0.018 0.000 1.464 5 I CA 0.336 61.642 61.300 0.011 0.000 0.609 5 I CB 0.746 38.753 38.000 0.011 0.000 1.899 5 I HN -0.292 7.923 8.210 0.009 0.000 1.013 6 M N -1.574 118.041 119.600 0.026 0.000 2.780 6 M HA -0.672 3.840 4.480 0.053 0.000 0.127 6 M C 0.913 177.245 176.300 0.054 0.000 0.722 6 M CA 3.017 58.345 55.300 0.046 0.000 0.488 6 M CB -0.574 32.052 32.600 0.044 0.000 1.807 6 M HN 0.160 8.464 8.290 0.022 0.000 0.249 7 D N -3.512 116.908 120.400 0.033 0.000 3.475 7 D HA -0.407 4.234 4.640 0.001 0.000 0.191 7 D C 0.117 176.432 176.300 0.025 0.000 1.523 7 D CA 3.136 57.141 54.000 0.007 0.000 2.228 7 D CB -1.104 39.683 40.800 -0.023 0.000 1.310 7 D HN 0.584 8.900 8.370 0.027 0.070 0.413 8 H N 0.363 119.432 119.070 -0.001 0.000 2.457 8 H HA -0.091 4.464 4.556 -0.001 0.000 0.294 8 H C 0.096 175.423 175.328 -0.001 0.000 1.064 8 H CA 2.496 58.543 56.048 -0.001 0.000 1.330 8 H CB 0.776 30.537 29.762 -0.001 0.000 1.395 8 H HN 0.236 8.488 8.280 0.149 0.118 0.541 9 S N -3.331 112.454 115.700 0.142 0.000 2.680 9 S HA 0.299 4.812 4.470 0.071 0.000 0.153 9 S C -2.347 172.280 174.600 0.045 0.000 1.224 9 S CA -1.268 56.976 58.200 0.074 0.000 1.197 9 S CB 0.829 64.057 63.200 0.047 0.000 1.634 9 S HN -0.322 8.041 8.310 0.130 0.025 0.422 10 P HA 0.228 4.662 4.420 0.023 0.000 0.263 10 P C 0.041 177.351 177.300 0.017 0.000 1.601 10 P CA -0.124 62.990 63.100 0.023 0.000 1.161 10 P CB -0.337 31.374 31.700 0.017 0.000 1.730 11 T N 5.035 119.598 114.554 0.015 0.000 2.699 11 T HA -0.387 3.969 4.350 0.010 0.000 0.268 11 T C 0.880 175.585 174.700 0.008 0.000 1.036 11 T CA 4.658 66.764 62.100 0.010 0.000 1.147 11 T CB -0.192 68.681 68.868 0.008 0.000 0.862 11 T HN -0.086 8.163 8.240 0.016 0.000 0.446 12 T N 0.435 114.994 114.554 0.007 0.000 2.788 12 T HA -0.236 4.117 4.350 0.004 0.000 0.268 12 T C 2.024 176.727 174.700 0.005 0.000 1.044 12 T CA 3.830 65.933 62.100 0.005 0.000 1.139 12 T CB -1.394 67.477 68.868 0.005 0.000 0.867 12 T HN -0.117 8.120 8.240 0.008 0.008 0.454 13 G N 2.190 110.993 108.800 0.006 0.000 2.404 13 G HA2 -0.203 3.759 3.960 0.003 0.000 0.214 13 G HA3 -0.203 3.760 3.960 0.005 0.000 0.214 13 G C 1.132 176.035 174.900 0.004 0.000 1.189 13 G CA 1.734 46.837 45.100 0.004 0.000 0.789 13 G HN -0.834 7.357 8.290 0.008 0.104 0.533 14 V N 3.309 123.227 119.914 0.007 0.000 2.332 14 V HA -0.474 3.650 4.120 0.005 0.000 0.248 14 V C 2.221 178.317 176.094 0.004 0.000 1.055 14 V CA 4.024 66.327 62.300 0.006 0.000 1.038 14 V CB -0.426 31.402 31.823 0.009 0.000 0.651 14 V HN 0.439 8.526 8.190 0.009 0.109 0.450 15 V N -0.101 119.815 119.914 0.004 0.000 2.358 15 V HA -0.519 3.602 4.120 0.002 0.000 0.246 15 V C 1.615 177.710 176.094 0.001 0.000 1.047 15 V CA 4.848 67.149 62.300 0.002 0.000 1.035 15 V CB -0.261 31.563 31.823 0.003 0.000 0.658 15 V HN 0.617 8.692 8.190 0.005 0.118 0.452 16 T N 3.153 117.707 114.554 0.001 0.000 2.652 16 T HA -0.418 3.932 4.350 -0.000 0.000 0.267 16 T C 1.800 176.499 174.700 -0.001 0.000 1.039 16 T CA 5.912 68.011 62.100 -0.000 0.000 1.153 16 T CB -0.183 68.685 68.868 0.000 0.000 0.863 16 T HN 0.064 8.121 8.240 0.002 0.185 0.428 17 V N -0.074 119.839 119.914 -0.001 0.000 2.407 17 V HA -0.376 3.742 4.120 -0.004 0.000 0.248 17 V C 1.257 177.349 176.094 -0.003 0.000 1.055 17 V CA 4.106 66.405 62.300 -0.003 0.000 1.049 17 V CB -0.823 30.999 31.823 -0.002 0.000 0.662 17 V HN 0.292 8.481 8.190 -0.000 0.000 0.455 18 I N 0.567 121.136 120.570 -0.002 0.000 2.252 18 I HA -0.471 3.698 4.170 -0.003 0.000 0.245 18 I C 1.882 177.998 176.117 -0.003 0.000 1.102 18 I CA 4.122 65.421 61.300 -0.002 0.000 1.385 18 I CB -0.382 37.618 38.000 -0.001 0.000 1.064 18 I HN -0.268 7.857 8.210 -0.001 0.084 0.414 19 V N 0.835 120.748 119.914 -0.002 0.000 2.295 19 V HA -0.459 3.660 4.120 -0.002 0.000 0.246 19 V C 2.185 178.277 176.094 -0.004 0.000 1.049 19 V CA 4.083 66.382 62.300 -0.002 0.000 1.024 19 V CB -0.923 30.900 31.823 -0.001 0.000 0.648 19 V HN 0.334 8.414 8.190 -0.001 0.109 0.447 20 I N -0.259 120.308 120.570 -0.005 0.000 2.179 20 I HA -0.587 3.579 4.170 -0.006 0.000 0.242 20 I C 1.909 178.021 176.117 -0.009 0.000 1.088 20 I CA 4.577 65.873 61.300 -0.007 0.000 1.357 20 I CB -0.255 37.741 38.000 -0.006 0.000 1.051 20 I HN -0.026 8.182 8.210 -0.004 0.000 0.409 21 L N -0.504 120.714 121.223 -0.008 0.000 2.017 21 L HA -0.472 3.861 4.340 -0.013 0.000 0.208 21 L C 2.136 179.000 176.870 -0.010 0.000 1.073 21 L CA 3.789 58.623 54.840 -0.010 0.000 0.745 21 L CB -0.240 41.814 42.059 -0.008 0.000 0.894 21 L HN 0.240 8.349 8.230 -0.007 0.117 0.432 22 I N -1.217 119.348 120.570 -0.008 0.000 2.208 22 I HA -0.653 3.513 4.170 -0.008 0.000 0.245 22 I C 1.665 177.777 176.117 -0.008 0.000 1.097 22 I CA 4.237 65.533 61.300 -0.007 0.000 1.363 22 I CB -0.399 37.599 38.000 -0.004 0.000 1.051 22 I HN 0.560 8.645 8.210 -0.006 0.122 0.413 23 A N 0.543 123.358 122.820 -0.008 0.000 1.877 23 A HA -0.302 4.014 4.320 -0.006 0.000 0.216 23 A C 2.076 179.652 177.584 -0.013 0.000 1.186 23 A CA 3.414 55.446 52.037 -0.008 0.000 0.620 23 A CB -0.821 18.175 19.000 -0.007 0.000 0.822 23 A HN 0.393 8.355 8.150 -0.007 0.184 0.443 24 I N -1.141 119.419 120.570 -0.016 0.000 2.163 24 I HA -0.493 3.662 4.170 -0.026 0.000 0.243 24 I C 2.053 178.153 176.117 -0.027 0.000 1.085 24 I CA 2.082 63.367 61.300 -0.023 0.000 1.347 24 I CB -1.375 36.611 38.000 -0.023 0.000 1.044 24 I HN 0.471 8.562 8.210 -0.014 0.111 0.408 25 A N 0.379 123.186 122.820 -0.023 0.000 1.877 25 A HA -0.427 3.875 4.320 -0.030 0.000 0.216 25 A C 1.678 179.249 177.584 -0.021 0.000 1.186 25 A CA 3.368 55.391 52.037 -0.024 0.000 0.620 25 A CB -0.848 18.142 19.000 -0.017 0.000 0.822 25 A HN 0.637 8.669 8.150 -0.019 0.107 0.443 26 A N -0.995 121.816 122.820 -0.015 0.000 1.902 26 A HA -0.277 4.039 4.320 -0.007 0.000 0.217 26 A C 1.760 179.337 177.584 -0.012 0.000 1.181 26 A CA 2.944 54.976 52.037 -0.009 0.000 0.623 26 A CB -0.727 18.270 19.000 -0.004 0.000 0.818 26 A HN 0.253 8.285 8.150 -0.013 0.111 0.443 27 L N -1.461 119.751 121.223 -0.018 0.000 2.017 27 L HA -0.365 3.968 4.340 -0.012 0.000 0.208 27 L C 1.919 178.763 176.870 -0.044 0.000 1.073 27 L CA 3.183 58.009 54.840 -0.023 0.000 0.745 27 L CB -0.317 41.726 42.059 -0.027 0.000 0.894 27 L HN 0.502 8.610 8.230 -0.018 0.112 0.432 28 G N -2.118 106.649 108.800 -0.055 0.000 2.440 28 G HA2 -0.495 3.395 3.960 -0.117 0.000 0.218 28 G HA3 -0.495 3.420 3.960 -0.076 0.000 0.218 28 G C 0.567 175.427 174.900 -0.067 0.000 1.154 28 G CA 2.261 47.312 45.100 -0.082 0.000 0.767 28 G HN 0.525 8.675 8.290 -0.046 0.113 0.552 29 A N 2.255 125.052 122.820 -0.037 0.000 1.902 29 A HA -0.193 4.114 4.320 -0.021 0.000 0.217 29 A C 2.104 179.689 177.584 0.002 0.000 1.181 29 A CA 2.918 54.945 52.037 -0.017 0.000 0.623 29 A CB -0.763 18.232 19.000 -0.008 0.000 0.818 29 A HN 0.346 8.366 8.150 -0.032 0.110 0.443 30 L N -1.320 119.907 121.223 0.006 0.000 2.046 30 L HA -0.440 3.927 4.340 0.045 0.000 0.208 30 L C 2.367 179.276 176.870 0.064 0.000 1.077 30 L CA 3.271 58.132 54.840 0.035 0.000 0.747 30 L CB -0.087 41.989 42.059 0.028 0.000 0.896 30 L HN 0.335 8.381 8.230 -0.005 0.182 0.432 31 I N -0.822 119.751 120.570 0.005 0.000 2.163 31 I HA -0.561 3.677 4.170 0.114 0.000 0.240 31 I C 1.740 177.862 176.117 0.009 0.000 1.081 31 I CA 4.422 65.696 61.300 -0.043 0.000 1.353 31 I CB -0.055 37.780 38.000 -0.275 0.000 1.054 31 I HN 0.267 8.271 8.210 -0.034 0.186 0.407 32 L N 0.050 121.234 121.223 -0.064 0.000 2.013 32 L HA -0.273 4.267 4.340 -0.052 -0.231 0.212 32 L C 2.500 179.438 176.870 0.114 0.000 1.073 32 L CA 3.397 58.231 54.840 -0.010 0.000 0.753 32 L CB -0.167 41.864 42.059 -0.047 0.000 0.890 32 L HN 0.545 8.608 8.230 -0.095 0.110 0.432 33 G N -2.470 106.387 108.800 0.096 0.000 2.421 33 G HA2 -0.314 3.702 3.960 0.094 0.000 0.216 33 G HA3 -0.314 3.696 3.960 0.084 0.000 0.216 33 G C 1.153 176.151 174.900 0.163 0.000 1.171 33 G CA 1.824 46.989 45.100 0.108 0.000 0.775 33 G HN 0.397 8.609 8.290 0.060 0.114 0.543 34 C N 0.920 120.354 119.300 0.224 0.000 2.413 34 C HA -0.283 4.260 4.460 0.138 0.000 0.276 34 C C 1.434 176.582 174.990 0.263 0.000 1.248 34 C CA 3.382 62.549 59.018 0.248 0.000 1.742 34 C CB -0.403 27.557 27.740 0.366 0.000 2.017 34 C HN -0.180 8.068 8.230 0.211 0.109 0.481 35 W N -2.432 118.869 121.300 0.000 0.000 2.381 35 W HA -0.351 4.312 4.660 0.006 0.000 0.301 35 W C 0.986 177.512 176.519 0.012 0.000 1.205 35 W CA 2.384 59.728 57.345 -0.002 0.000 1.285 35 W CB 1.161 30.607 29.460 -0.024 0.000 1.133 35 W HN 0.080 8.622 8.180 0.733 0.078 0.521 36 C N -3.579 115.859 119.300 0.229 0.000 5.885 36 C HA -0.684 3.857 4.460 0.134 0.000 0.328 36 C C -0.193 174.875 174.990 0.129 0.000 2.433 36 C CA 4.425 63.540 59.018 0.161 0.000 2.197 36 C CB -1.221 26.613 27.740 0.156 0.000 3.236 36 C HN 0.899 9.106 8.230 0.260 0.179 0.260 37 Y N -3.893 116.448 120.300 0.068 0.000 2.890 37 Y HA 0.049 4.643 4.550 0.075 0.000 0.266 37 Y C -0.303 175.618 175.900 0.036 0.000 1.090 37 Y CA -0.122 58.012 58.100 0.055 0.000 1.258 37 Y CB 1.284 39.761 38.460 0.029 0.000 1.346 37 Y HN 0.073 8.451 8.280 0.205 0.024 0.578 38 L N -4.029 117.260 121.223 0.110 0.000 2.688 38 L HA 0.257 4.631 4.340 0.056 0.000 0.234 38 L C 0.097 176.998 176.870 0.052 0.000 1.192 38 L CA -0.804 54.046 54.840 0.018 0.000 0.984 38 L CB -0.325 41.648 42.059 -0.142 0.000 1.232 38 L HN -0.282 7.997 8.230 0.082 0.000 0.465 39 R N -1.172 119.416 120.500 0.147 0.000 2.096 39 R HA -0.361 4.210 4.340 0.385 0.000 0.240 39 R C 1.124 177.501 176.300 0.129 0.000 1.139 39 R CA 2.789 59.012 56.100 0.205 0.000 0.952 39 R CB -0.594 29.770 30.300 0.107 0.000 0.854 39 R HN -0.292 7.953 8.270 0.126 0.101 0.436 40 L N -2.275 119.002 121.223 0.090 0.000 2.858 40 L HA -0.009 4.647 4.340 0.063 -0.277 0.243 40 L C 0.389 177.288 176.870 0.050 0.000 1.416 40 L CA 0.070 54.950 54.840 0.067 0.000 1.182 40 L CB -1.401 40.697 42.059 0.064 0.000 1.564 40 L HN 0.141 8.429 8.230 0.095 0.000 0.436 41 Q N -1.554 118.277 119.800 0.051 0.000 2.402 41 Q HA -0.069 4.274 4.340 0.005 0.000 0.206 41 Q C 0.268 176.285 176.000 0.027 0.000 0.919 41 Q CA 1.035 56.851 55.803 0.021 0.000 0.923 41 Q CB 0.731 29.467 28.738 -0.002 0.000 1.048 41 Q HN 0.480 8.705 8.270 0.081 0.092 0.515 42 R N -2.044 118.481 120.500 0.042 0.000 3.352 42 R HA 0.052 4.407 4.340 0.025 0.000 0.117 42 R C -0.247 176.074 176.300 0.035 0.000 0.626 42 R CA -0.403 55.718 56.100 0.035 0.000 0.413 42 R CB 0.765 31.089 30.300 0.041 0.000 0.924 42 R HN -0.702 7.565 8.270 0.055 0.035 0.330 43 I N -3.430 117.159 120.570 0.032 0.000 2.315 43 I HA -0.225 3.958 4.170 0.021 0.000 0.251 43 I C 0.095 176.229 176.117 0.029 0.000 1.125 43 I CA 1.790 63.105 61.300 0.026 0.000 1.392 43 I CB -0.268 37.746 38.000 0.023 0.000 1.065 43 I HN 0.021 8.250 8.210 0.033 0.000 0.424 44 S N 1.744 117.468 115.700 0.041 0.000 2.752 44 S HA -0.253 4.236 4.470 0.031 0.000 0.329 44 S C 0.318 174.942 174.600 0.040 0.000 1.204 44 S CA 0.667 58.893 58.200 0.043 0.000 1.252 44 S CB -0.333 62.911 63.200 0.073 0.000 1.053 44 S HN -0.227 8.087 8.310 0.049 0.025 0.533 45 Q N 4.870 124.687 119.800 0.028 0.000 2.269 45 Q HA -0.184 4.174 4.340 0.031 0.000 0.201 45 Q C 0.617 176.633 176.000 0.026 0.000 0.946 45 Q CA 3.026 58.845 55.803 0.026 0.000 0.877 45 Q CB 0.368 29.117 28.738 0.019 0.000 0.963 45 Q HN 0.235 8.518 8.270 0.021 0.000 0.472 46 S N -2.417 113.295 115.700 0.019 0.000 3.142 46 S HA -0.066 4.413 4.470 0.014 0.000 0.223 46 S C -0.740 173.863 174.600 0.005 0.000 0.939 46 S CA -0.021 58.185 58.200 0.010 0.000 0.826 46 S CB 0.660 63.859 63.200 -0.001 0.000 0.823 46 S HN -0.090 8.231 8.310 0.017 0.000 0.612 47 E N -0.950 119.249 120.200 -0.001 0.000 2.299 47 E HA 0.195 4.546 4.350 0.000 0.000 0.260 47 E C -2.238 174.376 176.600 0.023 0.000 0.944 47 E CA -0.275 56.121 56.400 -0.006 0.000 0.815 47 E CB 2.984 32.656 29.700 -0.048 0.000 1.252 47 E HN -0.470 7.888 8.360 -0.004 0.000 0.418 48 D N -3.114 117.303 120.400 0.029 0.000 2.218 48 D HA -0.039 4.643 4.640 0.071 0.000 0.307 48 D C 0.110 176.292 176.300 -0.197 0.000 1.086 48 D CA 0.802 54.852 54.000 0.084 0.000 0.886 48 D CB 1.365 42.408 40.800 0.405 0.000 1.645 48 D HN 0.133 8.499 8.370 -0.006 0.000 0.523 49 E N -0.905 118.931 120.200 -0.606 0.000 4.347 49 E HA -0.140 3.370 4.350 -1.399 0.000 0.570 49 E C 0.047 176.356 176.600 -0.486 0.000 0.612 49 E CA -0.088 55.704 56.400 -1.014 0.000 3.726 49 E CB -0.123 28.886 29.700 -1.151 0.000 2.281 49 E HN -0.430 7.667 8.360 -0.438 0.000 0.382 50 E N 0.535 120.496 120.200 -0.399 0.000 1.774 50 E HA -0.172 4.050 4.350 -0.213 0.000 0.265 50 E C -1.171 175.330 176.600 -0.165 0.000 1.207 50 E CA 1.172 57.432 56.400 -0.234 0.000 1.054 50 E CB -1.556 28.027 29.700 -0.196 0.000 1.074 50 E HN 0.291 8.379 8.360 -0.452 0.000 0.433 51 S N 4.121 119.736 115.700 -0.143 0.000 5.433 51 S HA -0.004 4.416 4.470 -0.084 0.000 0.146 51 S C 1.191 175.747 174.600 -0.073 0.000 1.105 51 S CA 0.665 58.807 58.200 -0.097 0.000 1.385 51 S CB 0.390 63.532 63.200 -0.096 0.000 1.966 51 S HN -0.003 8.185 8.310 -0.154 0.029 0.575 52 I N 2.235 122.764 120.570 -0.068 0.000 2.493 52 I HA -0.071 4.271 4.170 -0.037 -0.195 0.254 52 I C 1.668 177.758 176.117 -0.045 0.000 1.160 52 I CA 2.617 63.891 61.300 -0.044 0.000 1.445 52 I CB -0.040 37.942 38.000 -0.029 0.000 1.086 52 I HN 0.034 8.196 8.210 -0.080 0.000 0.433 53 V N -3.808 116.069 119.914 -0.062 0.000 2.469 53 V HA -0.330 3.766 4.120 -0.040 0.000 0.251 53 V C 0.770 176.836 176.094 -0.047 0.000 1.064 53 V CA 2.181 64.448 62.300 -0.055 0.000 1.066 53 V CB -0.395 31.380 31.823 -0.081 0.000 0.667 53 V HN -0.693 7.419 8.190 -0.084 0.027 0.461 54 G N -1.111 107.658 108.800 -0.052 0.000 3.949 54 G HA2 0.088 4.026 3.960 -0.036 0.000 0.295 54 G HA3 0.088 4.021 3.960 -0.045 0.000 0.295 54 G C -1.655 173.224 174.900 -0.035 0.000 1.286 54 G CA -0.987 44.088 45.100 -0.042 0.000 1.171 54 G HN -0.706 7.423 8.290 -0.062 0.123 0.586 55 D N 1.295 121.676 120.400 -0.032 0.000 2.467 55 D HA 0.600 5.224 4.640 -0.027 0.000 0.220 55 D C -0.596 175.689 176.300 -0.024 0.000 1.103 55 D CA -0.901 53.083 54.000 -0.027 0.000 0.886 55 D CB 0.296 41.081 40.800 -0.026 0.000 1.025 55 D HN -0.596 7.668 8.370 -0.032 0.087 0.514 56 G N 5.222 114.008 108.800 -0.023 0.000 3.408 56 G HA2 0.092 4.037 3.960 -0.025 0.000 0.214 56 G HA3 0.092 4.039 3.960 -0.021 0.000 0.214 56 G C -0.342 174.545 174.900 -0.021 0.000 1.557 56 G CA 1.068 46.154 45.100 -0.023 0.000 0.801 56 G HN -0.486 7.790 8.290 -0.023 0.000 0.883 57 E N 2.285 122.474 120.200 -0.018 0.000 2.364 57 E HA 0.001 4.343 4.350 -0.014 0.000 0.196 57 E C 0.678 177.272 176.600 -0.011 0.000 0.990 57 E CA 0.639 57.031 56.400 -0.014 0.000 0.886 57 E CB 0.071 29.765 29.700 -0.011 0.000 0.866 57 E HN 0.094 8.443 8.360 -0.018 0.000 0.493 58 T N -0.591 113.955 114.554 -0.014 0.000 4.729 58 T HA -0.074 4.271 4.350 -0.008 0.000 0.219 58 T C -0.369 174.325 174.700 -0.009 0.000 0.849 58 T CA 0.621 62.714 62.100 -0.011 0.000 0.968 58 T CB -1.640 67.218 68.868 -0.017 0.000 1.436 58 T HN 0.003 8.233 8.240 -0.017 0.000 1.056 59 K N 1.784 122.181 120.400 -0.005 0.000 2.082 59 K HA 0.312 4.629 4.320 -0.004 0.000 0.246 59 K C -0.544 176.064 176.600 0.014 0.000 1.061 59 K CA -2.654 53.632 56.287 -0.002 0.000 0.952 59 K CB 0.679 33.171 32.500 -0.013 0.000 1.513 59 K HN 0.315 8.492 8.250 -0.003 0.071 0.631 60 E N 3.319 123.533 120.200 0.023 0.000 2.129 60 E HA 0.183 4.567 4.350 0.056 0.000 0.283 60 E C -0.457 176.186 176.600 0.072 0.000 1.080 60 E CA -2.463 53.971 56.400 0.056 0.000 0.867 60 E CB 0.228 29.970 29.700 0.070 0.000 1.056 60 E HN 0.112 8.479 8.360 0.011 0.000 0.404 61 P HA -0.153 4.298 4.420 0.052 0.000 0.217 61 P C 0.915 178.292 177.300 0.128 0.000 1.151 61 P CA 2.090 65.242 63.100 0.086 0.000 0.828 61 P CB 0.265 32.014 31.700 0.082 0.000 0.788 62 F N -0.559 119.400 119.950 0.015 0.000 2.051 62 F HA -0.310 4.230 4.527 0.021 0.000 0.296 62 F C 1.495 177.317 175.800 0.037 0.000 1.122 62 F CA 3.838 61.851 58.000 0.022 0.000 1.201 62 F CB 0.092 39.103 39.000 0.018 0.000 0.978 62 F HN -0.010 8.781 8.300 0.300 -0.311 0.472 63 L N -1.722 119.563 121.223 0.104 0.000 2.079 63 L HA -0.466 3.855 4.340 -0.032 0.000 0.210 63 L C 1.944 178.817 176.870 0.006 0.000 1.081 63 L CA 3.019 57.874 54.840 0.025 0.000 0.752 63 L CB -0.284 41.828 42.059 0.088 0.000 0.896 63 L HN -0.080 8.798 8.230 0.262 -0.491 0.433 64 L N -0.648 120.580 121.223 0.009 0.000 2.012 64 L HA -0.417 3.928 4.340 0.008 0.000 0.210 64 L C 1.944 178.817 176.870 0.005 0.000 1.073 64 L CA 3.804 58.649 54.840 0.009 0.000 0.748 64 L CB -0.179 41.886 42.059 0.008 0.000 0.891 64 L HN -0.023 8.214 8.230 0.032 0.012 0.431 65 V N -0.731 119.156 119.914 -0.045 0.000 2.453 65 V HA -0.460 3.639 4.120 -0.035 0.000 0.247 65 V C 2.132 178.153 176.094 -0.122 0.000 1.048 65 V CA 3.140 65.397 62.300 -0.072 0.000 1.049 65 V CB -1.131 30.639 31.823 -0.088 0.000 0.672 65 V HN -0.023 8.138 8.190 -0.049 0.000 0.457 66 Q N 1.298 120.965 119.800 -0.222 0.000 2.061 66 Q HA -0.379 3.792 4.340 -0.282 0.000 0.204 66 Q C 2.281 178.226 176.000 -0.092 0.000 0.984 66 Q CA 3.756 59.413 55.803 -0.242 0.000 0.846 66 Q CB -0.291 28.232 28.738 -0.359 0.000 0.902 66 Q HN 0.378 8.309 8.270 -0.275 0.173 0.421 67 Y N -0.490 119.736 120.300 -0.124 0.000 2.220 67 Y HA -0.378 4.132 4.550 -0.067 0.000 0.291 67 Y C 2.160 178.021 175.900 -0.064 0.000 1.129 67 Y CA 3.927 61.982 58.100 -0.075 0.000 1.161 67 Y CB 0.196 38.623 38.460 -0.055 0.000 0.997 67 Y HN 0.427 8.685 8.280 0.143 0.108 0.522 68 S N -0.384 115.371 115.700 0.091 0.000 2.382 68 S HA -0.405 4.097 4.470 0.053 0.000 0.228 68 S C 1.139 175.722 174.600 -0.028 0.000 1.027 68 S CA 3.798 62.016 58.200 0.030 0.000 0.991 68 S CB -0.128 63.083 63.200 0.018 0.000 0.823 68 S HN -0.086 8.287 8.310 0.105 0.000 0.469 69 A N -0.689 122.095 122.820 -0.059 0.000 1.903 69 A HA 0.110 4.396 4.320 -0.056 0.000 0.213 69 A C 1.382 178.907 177.584 -0.099 0.000 1.185 69 A CA 2.489 54.482 52.037 -0.074 0.000 0.628 69 A CB 0.311 19.260 19.000 -0.085 0.000 0.830 69 A HN 0.265 8.255 8.150 -0.064 0.123 0.446 70 K N -1.082 119.232 120.400 -0.143 0.000 2.217 70 K HA -0.169 4.071 4.320 -0.133 0.000 0.202 70 K C 2.446 178.931 176.600 -0.192 0.000 1.051 70 K CA 2.392 58.574 56.287 -0.176 0.000 0.952 70 K CB -0.661 31.698 32.500 -0.236 0.000 0.736 70 K HN 0.319 8.366 8.250 -0.151 0.113 0.453 71 G N 0.357 109.036 108.800 -0.201 0.000 2.511 71 G HA2 -0.165 3.671 3.960 -0.206 0.000 0.216 71 G HA3 -0.165 3.731 3.960 -0.106 0.000 0.216 71 G C -1.191 173.653 174.900 -0.093 0.000 1.218 71 G CA 2.726 47.733 45.100 -0.155 0.000 0.788 71 G HN 0.517 8.570 8.290 -0.188 0.124 0.560 72 P HA -0.037 4.359 4.420 -0.040 0.000 0.217 72 P C 1.486 178.754 177.300 -0.054 0.000 1.151 72 P CA 1.974 65.045 63.100 -0.048 0.000 0.828 72 P CB -0.246 31.432 31.700 -0.037 0.000 0.788 73 C N -1.865 117.396 119.300 -0.065 0.000 2.432 73 C HA -0.401 4.030 4.460 -0.049 0.000 0.277 73 C C 2.187 177.139 174.990 -0.063 0.000 1.249 73 C CA 5.069 64.050 59.018 -0.061 0.000 1.725 73 C CB -0.047 27.651 27.740 -0.070 0.000 2.028 73 C HN -0.153 8.033 8.230 -0.075 0.000 0.477 74 V N 0.185 120.051 119.914 -0.080 0.000 2.379 74 V HA -0.499 3.582 4.120 -0.065 0.000 0.245 74 V C 1.885 177.945 176.094 -0.058 0.000 1.044 74 V CA 4.630 66.885 62.300 -0.075 0.000 1.036 74 V CB -0.302 31.459 31.823 -0.103 0.000 0.664 74 V HN 0.660 8.663 8.190 -0.100 0.127 0.453 75 E N -0.199 119.967 120.200 -0.057 0.000 2.085 75 E HA -0.379 3.949 4.350 -0.037 0.000 0.194 75 E C 2.595 179.175 176.600 -0.034 0.000 0.994 75 E CA 3.668 60.044 56.400 -0.040 0.000 0.801 75 E CB -0.285 29.393 29.700 -0.037 0.000 0.743 75 E HN 0.204 8.413 8.360 -0.068 0.111 0.453 76 R N -1.140 119.338 120.500 -0.035 0.000 2.062 76 R HA -0.248 4.077 4.340 -0.025 0.000 0.229 76 R C 2.310 178.592 176.300 -0.030 0.000 1.128 76 R CA 3.140 59.222 56.100 -0.030 0.000 0.960 76 R CB 0.056 30.338 30.300 -0.030 0.000 0.855 76 R HN 0.314 8.441 8.270 -0.041 0.119 0.432 77 K N -1.380 118.999 120.400 -0.034 0.000 2.057 77 K HA -0.273 4.029 4.320 -0.031 0.000 0.207 77 K C 2.356 178.937 176.600 -0.031 0.000 1.049 77 K CA 3.518 59.785 56.287 -0.034 0.000 0.931 77 K CB -0.148 32.329 32.500 -0.038 0.000 0.714 77 K HN -0.043 8.183 8.250 -0.039 0.000 0.440 78 A N -0.388 122.413 122.820 -0.032 0.000 1.877 78 A HA -0.316 3.988 4.320 -0.027 0.000 0.216 78 A C 1.727 179.297 177.584 -0.023 0.000 1.186 78 A CA 3.514 55.535 52.037 -0.027 0.000 0.620 78 A CB -0.620 18.364 19.000 -0.028 0.000 0.822 78 A HN 0.571 8.589 8.150 -0.035 0.110 0.443 79 K N -1.681 118.706 120.400 -0.022 0.000 2.025 79 K HA -0.242 4.068 4.320 -0.016 0.000 0.207 79 K C 2.264 178.853 176.600 -0.019 0.000 1.049 79 K CA 2.742 59.018 56.287 -0.019 0.000 0.933 79 K CB 0.102 32.591 32.500 -0.018 0.000 0.714 79 K HN -0.367 7.868 8.250 -0.025 0.000 0.438 80 L N -1.341 119.869 121.223 -0.021 0.000 2.023 80 L HA -0.201 4.128 4.340 -0.018 0.000 0.205 80 L C 1.521 178.378 176.870 -0.022 0.000 1.073 80 L CA 3.073 57.900 54.840 -0.020 0.000 0.745 80 L CB 0.575 42.621 42.059 -0.021 0.000 0.900 80 L HN 0.133 8.234 8.230 -0.022 0.116 0.435 81 M N -5.027 114.558 119.600 -0.025 0.000 2.514 81 M HA 0.029 4.492 4.480 -0.028 0.000 0.258 81 M C -1.022 175.261 176.300 -0.029 0.000 1.159 81 M CA 0.680 55.963 55.300 -0.029 0.000 1.116 81 M CB 1.515 34.094 32.600 -0.035 0.000 1.333 81 M HN -0.340 7.832 8.290 -0.026 0.102 0.487 82 T N -0.526 114.012 114.554 -0.026 0.000 2.781 82 T HA -0.184 4.214 4.350 -0.021 -0.061 0.476 82 T C -1.880 172.805 174.700 -0.025 0.000 0.785 82 T CA 0.343 62.429 62.100 -0.022 0.000 2.497 82 T CB -0.514 68.343 68.868 -0.018 0.000 1.663 82 T HN -0.746 7.383 8.240 -0.025 0.095 0.547 83 P HA 0.028 4.652 4.420 -0.036 -0.225 0.258 83 P C -0.086 177.205 177.300 -0.015 0.000 1.319 83 P CA 0.135 63.219 63.100 -0.027 0.000 0.785 83 P CB 0.371 32.055 31.700 -0.026 0.000 1.252 84 N N -0.248 118.445 118.700 -0.012 0.000 3.105 84 N HA -0.272 4.467 4.740 -0.002 0.000 0.309 84 N C -0.301 175.210 175.510 0.002 0.000 1.291 84 N CA 1.291 54.339 53.050 -0.004 0.000 1.153 84 N CB -1.258 37.227 38.487 -0.004 0.000 1.447 84 N HN -0.063 8.190 8.380 -0.014 0.119 0.555 85 G N -0.616 108.187 108.800 0.006 0.000 2.893 85 G HA2 -0.192 3.776 3.960 0.033 0.000 0.160 85 G HA3 -0.192 3.778 3.960 0.018 0.000 0.160 85 G C -2.777 172.132 174.900 0.016 0.000 2.432 85 G CA 0.409 45.521 45.100 0.020 0.000 1.388 85 G HN 0.383 8.568 8.290 0.002 0.106 0.415 86 P HA 0.186 4.540 4.420 -0.109 0.000 0.297 86 P C 0.369 177.602 177.300 -0.112 0.000 1.303 86 P CA -0.635 62.417 63.100 -0.080 0.000 0.753 86 P CB 0.972 32.634 31.700 -0.065 0.000 1.281 87 E N -4.634 115.463 120.200 -0.171 0.000 4.807 87 E HA -0.340 3.927 4.350 -0.138 0.000 0.171 87 E C -1.066 175.457 176.600 -0.128 0.000 1.266 87 E CA 2.607 58.927 56.400 -0.133 0.000 2.327 87 E CB -0.840 28.814 29.700 -0.076 0.000 1.829 87 E HN 0.469 8.698 8.360 -0.218 0.000 0.414 88 V N -1.882 117.981 119.914 -0.084 0.000 3.643 88 V HA 0.042 4.151 4.120 -0.019 0.000 0.280 88 V C -0.654 175.480 176.094 0.067 0.000 1.351 88 V CA -0.727 61.561 62.300 -0.019 0.000 1.073 88 V CB 1.214 33.035 31.823 -0.002 0.000 0.863 88 V HN 0.100 8.133 8.190 -0.072 0.113 0.436 89 H N -1.279 117.789 119.070 -0.004 0.000 2.819 89 H HA -0.278 4.310 4.556 -0.003 -0.034 0.323 89 H C -1.040 174.287 175.328 -0.003 0.000 1.243 89 H CA 0.321 56.368 56.048 -0.003 0.000 1.163 89 H CB -2.361 27.399 29.762 -0.003 0.000 1.493 89 H HN -0.520 7.585 8.280 -0.090 0.121 0.434 90 G N 0.000 108.867 108.800 0.112 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 90 G CA 0.000 45.137 45.100 0.062 0.000 0.502 90 G HN 0.000 8.227 8.290 0.087 0.115 0.925