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 1jbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.149 4.170 -0.034 0.000 0.000 1 I C 0.000 176.097 176.117 -0.033 0.000 0.000 1 I CA 0.000 61.283 61.300 -0.028 0.000 0.000 1 I CB 0.000 37.986 38.000 -0.023 0.000 0.000 2 V N -0.510 119.375 119.914 -0.047 0.000 3.276 2 V HA 0.167 4.267 4.120 -0.033 0.000 0.288 2 V C -1.839 174.207 176.094 -0.080 0.000 1.727 2 V CA -0.307 61.962 62.300 -0.053 0.000 1.022 2 V CB 2.243 34.031 31.823 -0.058 0.000 1.162 2 V HN -0.079 8.078 8.190 -0.054 0.000 0.483 3 c N -1.181 117.369 118.600 -0.083 0.000 3.108 3 c HA 0.259 4.723 4.570 -0.177 0.000 0.321 3 c C -1.123 172.895 174.090 -0.120 0.000 1.357 3 c CA -1.595 54.664 56.329 -0.117 0.000 1.562 3 c CB 2.908 45.386 42.510 -0.053 0.000 2.003 3 c HN 0.159 8.302 8.230 -0.053 0.055 0.460 4 H N -0.199 118.837 119.070 -0.058 0.000 2.603 4 H HA 0.304 4.833 4.556 -0.045 0.000 0.370 4 H C 0.425 175.708 175.328 -0.076 0.000 1.225 4 H CA 0.522 56.532 56.048 -0.063 0.000 1.410 4 H CB 1.435 31.151 29.762 -0.077 0.000 1.495 4 H HN 0.496 8.705 8.280 -0.118 0.000 0.602 5 T N -3.688 110.921 114.554 0.091 0.000 2.930 5 T HA 0.583 5.023 4.350 -0.023 -0.103 0.290 5 T C -0.282 174.417 174.700 -0.002 0.000 1.052 5 T CA -1.973 60.138 62.100 0.020 0.000 1.017 5 T CB 2.420 71.311 68.868 0.039 0.000 1.137 5 T HN 0.460 8.775 8.240 0.124 0.000 0.511 6 T N -1.733 112.818 114.554 -0.006 0.000 2.971 6 T HA 0.311 4.681 4.350 0.034 0.000 0.304 6 T C -1.978 172.759 174.700 0.062 0.000 1.038 6 T CA -1.186 60.931 62.100 0.028 0.000 1.007 6 T CB 2.858 71.750 68.868 0.040 0.000 1.055 6 T HN 0.029 8.209 8.240 -0.034 0.039 0.451 7 A N 6.748 129.621 122.820 0.089 0.000 2.434 7 A HA 0.443 5.023 4.320 0.168 -0.159 0.143 7 A C -0.970 176.683 177.584 0.116 0.000 1.465 7 A CA 0.798 52.912 52.037 0.129 0.000 2.728 7 A CB 0.102 19.181 19.000 0.132 0.000 3.027 7 A HN -0.066 8.129 8.150 0.076 0.000 1.274 8 T N -1.257 113.357 114.554 0.101 0.000 3.055 8 T HA -0.112 4.293 4.350 0.092 0.000 0.265 8 T C 0.726 175.467 174.700 0.068 0.000 1.111 8 T CA 1.042 63.193 62.100 0.084 0.000 1.118 8 T CB -0.142 68.770 68.868 0.073 0.000 0.909 8 T HN 0.031 8.332 8.240 0.101 0.000 0.501 9 S N 2.927 118.664 115.700 0.062 0.000 2.573 9 S HA 0.107 4.603 4.470 0.044 0.000 0.277 9 S C -0.327 174.300 174.600 0.045 0.000 1.346 9 S CA -1.658 56.571 58.200 0.048 0.000 1.034 9 S CB 0.683 63.909 63.200 0.044 0.000 0.879 9 S HN -0.417 7.905 8.310 0.067 0.028 0.528 10 P HA -0.054 4.384 4.420 0.032 0.000 0.214 10 P C -0.154 177.157 177.300 0.018 0.000 1.162 10 P CA 1.429 64.544 63.100 0.026 0.000 0.879 10 P CB 0.406 32.117 31.700 0.019 0.000 0.786 11 I N -2.728 117.850 120.570 0.013 0.000 3.093 11 I HA 0.036 4.213 4.170 0.012 0.000 0.308 11 I C -2.499 173.632 176.117 0.023 0.000 1.303 11 I CA -1.232 60.073 61.300 0.008 0.000 0.975 11 I CB 2.917 40.903 38.000 -0.025 0.000 1.286 11 I HN -0.596 7.622 8.210 0.014 0.000 0.459 12 S N 4.940 120.661 115.700 0.035 0.000 2.776 12 S HA 0.262 4.758 4.470 0.044 0.000 0.292 12 S C -2.378 172.267 174.600 0.074 0.000 1.187 12 S CA -1.362 56.867 58.200 0.048 0.000 0.834 12 S CB 2.914 66.138 63.200 0.041 0.000 1.199 12 S HN 0.087 8.416 8.310 0.033 0.000 0.514 13 A N 0.459 123.315 122.820 0.060 0.000 2.499 13 A HA 0.452 4.929 4.320 0.071 -0.114 0.280 13 A C -1.833 175.763 177.584 0.021 0.000 1.135 13 A CA -0.405 51.662 52.037 0.051 0.000 0.744 13 A CB 0.572 19.598 19.000 0.044 0.000 1.213 13 A HN 0.255 8.431 8.150 0.045 0.000 0.434 14 V N -2.043 117.881 119.914 0.017 0.000 3.114 14 V HA 0.444 4.566 4.120 0.003 0.000 0.308 14 V C -2.178 173.920 176.094 0.008 0.000 1.168 14 V CA -2.688 59.620 62.300 0.012 0.000 1.015 14 V CB 3.726 35.564 31.823 0.025 0.000 1.050 14 V HN -0.585 7.621 8.190 0.026 0.000 0.433 15 T N 0.534 115.093 114.554 0.007 0.000 2.907 15 T HA 0.308 4.676 4.350 0.030 0.000 0.290 15 T C -0.047 174.668 174.700 0.025 0.000 1.066 15 T CA -0.822 61.288 62.100 0.017 0.000 1.012 15 T CB 2.719 71.588 68.868 0.002 0.000 1.184 15 T HN -0.216 8.026 8.240 0.003 0.000 0.522 16 c N 3.492 122.113 118.600 0.035 0.000 2.563 16 c HA 0.302 4.892 4.570 0.032 0.000 0.358 16 c C -0.979 173.124 174.090 0.022 0.000 1.336 16 c CA -1.937 54.412 56.329 0.033 0.000 2.454 16 c CB -1.233 41.303 42.510 0.043 0.000 2.448 16 c HN 0.344 8.599 8.230 0.043 0.000 0.670 17 P HA 0.136 4.562 4.420 0.011 0.000 0.271 17 P C -2.261 175.046 177.300 0.011 0.000 1.233 17 P CA -1.433 61.675 63.100 0.013 0.000 0.789 17 P CB -0.414 31.293 31.700 0.012 0.000 0.951 18 P HA -0.142 4.282 4.420 0.007 0.000 0.258 18 P C -0.642 176.663 177.300 0.007 0.000 1.214 18 P CA 0.793 63.897 63.100 0.006 0.000 0.872 18 P CB -0.533 31.169 31.700 0.004 0.000 0.890 19 G N 4.048 112.853 108.800 0.009 0.000 4.359 19 G HA2 -0.101 3.863 3.960 0.007 0.000 0.184 19 G HA3 -0.101 3.864 3.960 0.009 0.000 0.184 19 G C -0.744 174.163 174.900 0.011 0.000 1.095 19 G CA 0.504 45.609 45.100 0.009 0.000 0.970 19 G HN -0.099 8.197 8.290 0.010 0.000 0.317 20 E N 1.807 122.017 120.200 0.017 0.000 2.436 20 E HA -0.203 4.218 4.350 0.024 -0.057 0.262 20 E C -0.610 176.001 176.600 0.019 0.000 1.063 20 E CA 1.034 57.448 56.400 0.024 0.000 0.944 20 E CB 0.283 30.006 29.700 0.038 0.000 0.950 20 E HN -0.325 8.046 8.360 0.018 0.000 0.444 21 N N -1.272 117.441 118.700 0.021 0.000 2.075 21 N HA 0.115 4.860 4.740 0.007 0.000 0.226 21 N C -0.678 174.839 175.510 0.011 0.000 1.343 21 N CA -0.027 53.031 53.050 0.012 0.000 0.881 21 N CB 3.218 41.710 38.487 0.009 0.000 1.100 21 N HN 0.524 8.812 8.380 0.029 0.110 0.495 22 L N -6.770 114.467 121.223 0.023 0.000 2.485 22 L HA 0.528 4.871 4.340 0.005 0.000 0.245 22 L C -2.677 174.216 176.870 0.038 0.000 1.137 22 L CA -1.321 53.532 54.840 0.022 0.000 0.954 22 L CB 2.227 44.302 42.059 0.026 0.000 1.560 22 L HN -0.331 7.920 8.230 0.036 0.000 0.403 23 c N -4.042 114.574 118.600 0.025 0.000 2.707 23 c HA 1.016 5.764 4.570 0.037 -0.156 0.313 23 c C -0.702 173.387 174.090 -0.001 0.000 1.209 23 c CA -1.765 54.562 56.329 -0.003 0.000 1.635 23 c CB 2.660 45.134 42.510 -0.059 0.000 2.206 23 c HN -0.118 8.121 8.230 0.016 0.000 0.485 24 Y N -2.353 117.942 120.300 -0.008 0.000 2.662 24 Y HA 0.803 5.450 4.550 -0.025 -0.113 0.335 24 Y C -2.027 173.846 175.900 -0.044 0.000 1.066 24 Y CA -2.806 55.275 58.100 -0.031 0.000 1.116 24 Y CB 2.884 41.315 38.460 -0.049 0.000 1.308 24 Y HN 0.665 8.631 8.280 -0.524 0.000 0.502 25 R N -0.857 119.662 120.500 0.032 0.000 2.443 25 R HA 0.316 4.542 4.340 -0.190 0.000 0.287 25 R C -0.791 175.517 176.300 0.014 0.000 1.425 25 R CA -1.449 54.623 56.100 -0.047 0.000 1.300 25 R CB 1.067 31.345 30.300 -0.038 0.000 1.129 25 R HN 0.560 8.953 8.270 0.205 0.000 0.577 26 K N 5.474 125.885 120.400 0.020 0.000 2.237 26 K HA -0.078 4.226 4.320 -0.236 -0.126 0.283 26 K C -0.610 175.676 176.600 -0.524 0.000 1.080 26 K CA 0.563 56.655 56.287 -0.325 0.000 0.965 26 K CB -0.083 32.007 32.500 -0.684 0.000 1.098 26 K HN 0.050 8.384 8.250 0.141 0.000 0.434 27 M N 6.418 125.839 119.600 -0.299 0.000 2.146 27 M HA 0.214 4.743 4.480 -0.247 -0.198 0.352 27 M C -0.925 175.386 176.300 0.018 0.000 1.343 27 M CA 1.109 56.297 55.300 -0.188 0.000 1.115 27 M CB 0.509 33.056 32.600 -0.088 0.000 1.657 27 M HN 0.118 8.287 8.290 -0.201 0.000 0.471 28 W N 1.343 122.682 121.300 0.066 0.000 4.080 28 W HA 0.437 5.184 4.660 0.144 0.000 0.386 28 W C -2.983 173.571 176.519 0.059 0.000 2.473 28 W CA -1.032 56.379 57.345 0.110 0.000 1.272 28 W CB -0.002 29.560 29.460 0.169 0.000 1.755 28 W HN 0.828 8.897 8.180 -0.009 0.106 0.585 29 c N 0.255 119.114 118.600 0.432 0.000 3.236 29 c HA 0.158 4.875 4.570 0.245 0.000 0.312 29 c C -1.522 172.657 174.090 0.148 0.000 1.374 29 c CA -1.069 55.399 56.329 0.231 0.000 1.455 29 c CB 2.721 45.301 42.510 0.116 0.000 1.834 29 c HN -0.120 8.314 8.230 0.339 0.000 0.460 30 D N 0.976 121.453 120.400 0.129 0.000 2.360 30 D HA -0.031 4.649 4.640 0.066 0.000 0.242 30 D C 1.668 177.948 176.300 -0.034 0.000 1.184 30 D CA 0.456 54.505 54.000 0.082 0.000 0.930 30 D CB 1.313 42.229 40.800 0.194 0.000 1.161 30 D HN 0.068 8.528 8.370 0.149 0.000 0.447 31 A N 2.905 125.635 122.820 -0.150 0.000 1.972 31 A HA -0.162 4.038 4.320 -0.200 0.000 0.219 31 A C 1.214 178.652 177.584 -0.244 0.000 1.169 31 A CA 2.408 54.290 52.037 -0.258 0.000 0.635 31 A CB -0.144 18.620 19.000 -0.394 0.000 0.810 31 A HN 0.460 8.516 8.150 -0.157 0.000 0.446 32 F N -5.170 114.773 119.950 -0.011 0.000 2.604 32 F HA -0.062 4.461 4.527 -0.007 0.000 0.298 32 F C -0.183 175.618 175.800 0.002 0.000 1.131 32 F CA 0.241 58.239 58.000 -0.002 0.000 1.457 32 F CB -0.287 38.717 39.000 0.006 0.000 1.095 32 F HN -0.389 8.218 8.300 -0.162 -0.404 0.574 33 c N 0.736 119.426 118.600 0.150 0.000 2.784 33 c HA -0.366 4.273 4.570 0.115 0.000 0.202 33 c C -0.018 174.136 174.090 0.106 0.000 1.460 33 c CA -0.206 56.188 56.329 0.108 0.000 2.223 33 c CB -3.033 39.512 42.510 0.057 0.000 1.466 33 c HN -0.455 7.606 8.230 0.095 0.226 0.380 34 S N 2.047 117.819 115.700 0.121 0.000 2.580 34 S HA -0.101 4.412 4.470 0.072 0.000 0.266 34 S C 1.228 175.862 174.600 0.057 0.000 1.354 34 S CA 0.240 58.488 58.200 0.079 0.000 1.008 34 S CB 0.794 64.030 63.200 0.060 0.000 0.898 34 S HN -0.389 8.013 8.310 0.153 0.000 0.555 35 S N 4.164 119.888 115.700 0.039 0.000 3.613 35 S HA -0.105 4.386 4.470 0.034 0.000 0.220 35 S C -0.253 174.365 174.600 0.030 0.000 1.261 35 S CA 1.020 59.238 58.200 0.031 0.000 1.143 35 S CB -1.583 61.630 63.200 0.021 0.000 1.315 35 S HN 0.530 8.859 8.310 0.032 0.000 0.450 36 R N -0.265 120.258 120.500 0.038 0.000 2.535 36 R HA 0.298 4.658 4.340 0.033 0.000 0.323 36 R C 0.555 176.879 176.300 0.039 0.000 0.979 36 R CA -1.113 55.010 56.100 0.038 0.000 1.120 36 R CB 0.655 30.981 30.300 0.044 0.000 1.306 36 R HN 0.165 8.358 8.270 0.046 0.105 0.540 37 G N 1.899 110.724 108.800 0.041 0.000 5.426 37 G HA2 -0.455 3.529 3.960 0.039 0.000 0.297 37 G HA3 -0.455 3.524 3.960 0.032 0.000 0.297 37 G C -0.574 174.355 174.900 0.047 0.000 1.422 37 G CA 0.666 45.790 45.100 0.039 0.000 0.938 37 G HN -0.124 8.192 8.290 0.043 0.000 0.754 38 K N 3.025 123.445 120.400 0.034 0.000 2.471 38 K HA 0.387 4.890 4.320 0.074 -0.139 0.252 38 K C -0.664 175.938 176.600 0.005 0.000 0.938 38 K CA -1.225 55.081 56.287 0.030 0.000 0.796 38 K CB 2.690 35.188 32.500 -0.004 0.000 1.161 38 K HN -0.266 7.958 8.250 0.022 0.039 0.425 39 V N 5.397 125.353 119.914 0.071 0.000 2.649 39 V HA 0.011 4.143 4.120 0.021 0.000 0.292 39 V C -1.113 174.927 176.094 -0.090 0.000 1.055 39 V CA 0.170 62.507 62.300 0.063 0.000 1.023 39 V CB 1.301 33.270 31.823 0.243 0.000 0.992 39 V HN 0.253 8.528 8.190 0.141 0.000 0.480 40 V N 6.336 126.126 119.914 -0.207 0.000 2.482 40 V HA 0.390 4.520 4.120 -0.381 -0.238 0.295 40 V C -1.396 174.574 176.094 -0.207 0.000 1.026 40 V CA -1.606 60.489 62.300 -0.341 0.000 0.856 40 V CB 1.875 33.305 31.823 -0.654 0.000 1.001 40 V HN 0.242 8.352 8.190 -0.133 0.000 0.424 41 E N 7.745 127.779 120.200 -0.276 0.000 2.261 41 E HA 0.246 4.680 4.350 -0.040 -0.108 0.239 41 E C -0.727 175.780 176.600 -0.155 0.000 0.991 41 E CA -1.539 54.783 56.400 -0.130 0.000 0.847 41 E CB 0.186 29.867 29.700 -0.032 0.000 1.223 41 E HN 0.382 8.459 8.360 -0.472 0.000 0.446 42 L N 1.782 122.871 121.223 -0.223 0.000 2.483 42 L HA 0.123 4.205 4.340 -0.778 -0.209 0.275 42 L C 0.726 177.301 176.870 -0.491 0.000 1.220 42 L CA 0.398 54.963 54.840 -0.458 0.000 0.833 42 L CB 0.303 42.233 42.059 -0.214 0.000 1.102 42 L HN 0.376 8.534 8.230 -0.120 0.000 0.490 43 G N -1.919 106.390 108.800 -0.818 0.000 2.325 43 G HA2 0.098 4.156 3.960 -0.116 0.000 0.295 43 G HA3 0.098 4.054 3.960 -0.007 0.000 0.295 43 G C -2.452 172.388 174.900 -0.101 0.000 1.274 43 G CA -0.153 44.773 45.100 -0.290 0.000 0.857 43 G HN -0.502 7.107 8.290 -1.133 0.000 0.499 44 c N 0.018 118.730 118.600 0.187 0.000 2.662 44 c HA 0.493 5.251 4.570 0.109 -0.122 0.420 44 c C -0.306 173.969 174.090 0.308 0.000 1.314 44 c CA -1.638 54.804 56.329 0.188 0.000 1.963 44 c CB -1.375 41.207 42.510 0.120 0.000 2.686 44 c HN 0.397 8.741 8.230 0.190 0.000 0.609 45 A N 4.290 127.231 122.820 0.201 0.000 2.572 45 A HA 0.353 4.725 4.320 0.088 0.000 0.295 45 A C -1.874 175.750 177.584 0.065 0.000 1.072 45 A CA -0.479 51.640 52.037 0.137 0.000 0.691 45 A CB 3.406 22.524 19.000 0.196 0.000 1.291 45 A HN 0.630 8.777 8.150 0.137 0.084 0.404 46 A N -0.290 122.549 122.820 0.032 0.000 2.055 46 A HA 0.151 4.484 4.320 0.021 0.000 0.205 46 A C -0.686 176.905 177.584 0.011 0.000 1.235 46 A CA 1.498 53.546 52.037 0.017 0.000 0.822 46 A CB 0.185 19.190 19.000 0.008 0.000 0.903 46 A HN 0.532 8.692 8.150 0.016 0.000 0.473 47 T N -5.060 109.496 114.554 0.003 0.000 2.883 47 T HA 0.148 4.501 4.350 0.004 0.000 0.296 47 T C -1.394 173.302 174.700 -0.007 0.000 1.117 47 T CA -1.564 60.534 62.100 -0.002 0.000 1.006 47 T CB 2.068 70.929 68.868 -0.012 0.000 1.191 47 T HN -0.691 7.547 8.240 -0.004 0.000 0.508 48 c N 2.199 120.796 118.600 -0.005 0.000 2.492 48 c HA 0.292 4.872 4.570 0.017 0.000 0.362 48 c C 0.308 174.372 174.090 -0.043 0.000 1.207 48 c CA -2.208 54.117 56.329 -0.006 0.000 1.626 48 c CB -1.497 41.016 42.510 0.004 0.000 2.239 48 c HN 0.146 8.373 8.230 -0.004 0.000 0.547 49 P HA -0.132 4.229 4.420 -0.099 0.000 0.259 49 P C -0.920 176.314 177.300 -0.111 0.000 1.307 49 P CA -0.091 62.933 63.100 -0.126 0.000 0.768 49 P CB -0.606 30.954 31.700 -0.234 0.000 1.199 50 S N -0.013 115.635 115.700 -0.087 0.000 2.558 50 S HA -0.357 4.202 4.470 -0.120 -0.161 0.291 50 S C -0.043 174.494 174.600 -0.104 0.000 1.306 50 S CA 1.740 59.882 58.200 -0.096 0.000 1.056 50 S CB 0.640 63.800 63.200 -0.067 0.000 0.836 50 S HN -0.322 7.842 8.310 -0.066 0.107 0.504 51 K N 4.572 124.881 120.400 -0.152 0.000 2.531 51 K HA 0.265 4.527 4.320 -0.095 0.000 0.265 51 K C -0.095 176.432 176.600 -0.121 0.000 1.045 51 K CA -2.179 54.017 56.287 -0.151 0.000 1.040 51 K CB 0.806 33.148 32.500 -0.263 0.000 1.436 51 K HN 0.486 8.620 8.250 -0.192 0.000 0.571 52 K N -1.688 118.656 120.400 -0.094 0.000 2.585 52 K HA 0.279 4.569 4.320 -0.049 0.000 0.198 52 K C -1.052 175.544 176.600 -0.007 0.000 1.403 52 K CA 0.735 56.997 56.287 -0.042 0.000 1.021 52 K CB -0.579 31.912 32.500 -0.014 0.000 1.558 52 K HN 0.290 8.486 8.250 -0.091 0.000 0.524 53 P HA -0.010 4.466 4.420 0.094 0.000 0.233 53 P C -0.940 176.504 177.300 0.241 0.000 1.167 53 P CA 1.079 64.261 63.100 0.137 0.000 0.770 53 P CB 0.474 32.280 31.700 0.177 0.000 0.837 54 Y N -6.374 113.954 120.300 0.046 0.000 3.032 54 Y HA 0.076 4.658 4.550 0.055 0.000 0.232 54 Y C -1.379 174.569 175.900 0.080 0.000 1.107 54 Y CA -0.824 57.315 58.100 0.066 0.000 1.355 54 Y CB 0.364 38.873 38.460 0.080 0.000 1.413 54 Y HN -0.640 7.540 8.280 -0.109 0.035 0.447 55 E N 5.662 125.271 120.200 -0.986 0.000 1.858 55 E HA 0.067 4.389 4.350 -0.315 -0.161 0.267 55 E C -0.831 175.598 176.600 -0.286 0.000 1.215 55 E CA -0.921 55.103 56.400 -0.627 0.000 0.952 55 E CB -0.370 28.843 29.700 -0.812 0.000 1.058 55 E HN -0.001 7.401 8.360 -1.596 0.000 0.407 56 E N 6.351 126.460 120.200 -0.151 0.000 2.415 56 E HA -0.147 4.147 4.350 -0.094 0.000 0.260 56 E C -1.781 174.757 176.600 -0.104 0.000 1.016 56 E CA 0.680 57.020 56.400 -0.100 0.000 0.924 56 E CB 0.545 30.210 29.700 -0.059 0.000 0.961 56 E HN -0.110 8.189 8.360 -0.103 0.000 0.459 57 V N 7.767 127.632 119.914 -0.081 0.000 2.502 57 V HA 0.455 4.833 4.120 -0.011 -0.265 0.261 57 V C -0.732 175.365 176.094 0.005 0.000 0.996 57 V CA -1.984 60.292 62.300 -0.040 0.000 1.095 57 V CB -0.212 31.552 31.823 -0.098 0.000 1.325 57 V HN 0.149 8.292 8.190 -0.078 0.000 0.574 58 T N 0.564 115.124 114.554 0.009 0.000 2.667 58 T HA -0.091 4.267 4.350 0.013 0.000 0.305 58 T C -1.267 173.464 174.700 0.052 0.000 1.022 58 T CA 0.363 62.475 62.100 0.020 0.000 0.995 58 T CB 0.893 69.765 68.868 0.007 0.000 1.026 58 T HN 0.399 9.062 8.240 -0.008 -0.428 0.527 59 c N -2.720 115.903 118.600 0.039 0.000 3.044 59 c HA 0.609 5.347 4.570 0.065 -0.128 0.315 59 c C -0.797 173.306 174.090 0.022 0.000 1.320 59 c CA -1.000 55.355 56.329 0.044 0.000 1.582 59 c CB 3.912 46.448 42.510 0.044 0.000 2.039 59 c HN 0.061 8.305 8.230 0.024 0.000 0.466 60 c N 1.058 119.668 118.600 0.017 0.000 2.626 60 c HA 0.496 5.072 4.570 0.010 0.000 0.310 60 c C -0.623 173.472 174.090 0.008 0.000 1.191 60 c CA -0.799 55.536 56.329 0.011 0.000 1.517 60 c CB 2.421 44.936 42.510 0.009 0.000 2.102 60 c HN 0.662 8.902 8.230 0.017 0.000 0.479 61 S N 4.951 120.655 115.700 0.005 0.000 2.556 61 S HA 0.256 4.729 4.470 0.006 0.000 0.216 61 S C 0.109 174.708 174.600 -0.003 0.000 0.970 61 S CA 1.057 59.259 58.200 0.003 0.000 0.912 61 S CB 0.226 63.428 63.200 0.004 0.000 0.790 61 S HN 0.668 8.981 8.310 0.005 0.000 0.504 62 T N 0.026 114.576 114.554 -0.007 0.000 2.831 62 T HA 0.256 4.598 4.350 -0.015 0.000 0.287 62 T C -0.982 173.704 174.700 -0.023 0.000 1.070 62 T CA -1.605 60.487 62.100 -0.013 0.000 1.010 62 T CB 1.608 70.471 68.868 -0.010 0.000 1.264 62 T HN -0.788 7.397 8.240 -0.004 0.053 0.532 63 D N 0.004 120.384 120.400 -0.032 0.000 2.382 63 D HA -0.035 4.557 4.640 -0.079 0.000 0.240 63 D C 1.856 178.127 176.300 -0.048 0.000 1.146 63 D CA 1.176 55.142 54.000 -0.057 0.000 0.897 63 D CB 0.757 41.524 40.800 -0.054 0.000 1.197 63 D HN 0.141 8.496 8.370 -0.026 0.000 0.432 64 K N -0.040 120.300 120.400 -0.099 0.000 3.491 64 K HA -0.480 3.683 4.320 -0.262 0.000 0.287 64 K C 0.621 177.304 176.600 0.137 0.000 1.087 64 K CA 2.446 58.724 56.287 -0.015 0.000 1.067 64 K CB -1.733 30.806 32.500 0.065 0.000 1.447 64 K HN 0.582 8.723 8.250 -0.182 0.000 0.412 65 c N -2.353 116.280 118.600 0.055 0.000 2.525 65 c HA -0.064 4.530 4.570 0.039 0.000 0.279 65 c C 1.148 175.261 174.090 0.040 0.000 1.437 65 c CA -1.003 55.350 56.329 0.040 0.000 1.704 65 c CB -1.727 40.791 42.510 0.014 0.000 1.672 65 c HN -0.071 8.043 8.230 0.015 0.125 0.582 66 N N 0.721 119.468 118.700 0.078 0.000 2.091 66 N HA -0.269 4.480 4.740 0.014 0.000 0.193 66 N C -1.433 174.081 175.510 0.006 0.000 1.021 66 N CA 2.803 55.880 53.050 0.046 0.000 0.862 66 N CB -0.771 37.778 38.487 0.103 0.000 1.018 66 N HN 0.325 8.678 8.380 0.134 0.107 0.429 67 P HA 0.121 4.554 4.420 0.021 0.000 0.323 67 P C -1.159 176.130 177.300 -0.019 0.000 1.309 67 P CA -0.057 62.992 63.100 -0.085 0.000 0.739 67 P CB 0.993 32.510 31.700 -0.306 0.000 1.454 68 H N -6.133 112.898 119.070 -0.064 0.000 3.024 68 H HA 0.300 4.833 4.556 -0.038 0.000 0.305 68 H C -2.060 173.245 175.328 -0.039 0.000 1.506 68 H CA -2.472 53.548 56.048 -0.047 0.000 1.324 68 H CB -1.227 28.505 29.762 -0.049 0.000 1.925 68 H HN 0.054 7.941 8.280 -0.655 0.000 0.661 69 P HA 0.187 4.594 4.420 -0.022 0.000 0.271 69 P C -1.187 176.161 177.300 0.081 0.000 1.216 69 P CA 0.601 63.727 63.100 0.044 0.000 0.771 69 P CB 0.834 32.570 31.700 0.060 0.000 0.864 70 K N 2.241 122.626 120.400 -0.026 0.000 3.172 70 K HA -0.038 4.316 4.320 0.057 0.000 0.237 70 K C 0.308 176.888 176.600 -0.035 0.000 2.324 70 K CA 0.862 57.135 56.287 -0.022 0.000 1.521 70 K CB -0.457 31.970 32.500 -0.122 0.000 2.603 70 K HN 0.356 8.577 8.250 -0.049 0.000 0.537 71 Q N 2.470 122.229 119.800 -0.068 0.000 2.815 71 Q HA 0.018 4.333 4.340 -0.041 0.000 0.235 71 Q C -0.369 175.612 176.000 -0.032 0.000 1.354 71 Q CA 0.861 56.633 55.803 -0.051 0.000 0.953 71 Q CB -1.034 27.664 28.738 -0.068 0.000 1.613 71 Q HN 0.096 8.302 8.270 -0.106 0.000 0.572 72 R N 2.493 122.982 120.500 -0.018 0.000 2.651 72 R HA 0.448 4.780 4.340 -0.013 0.000 0.278 72 R C -2.253 174.044 176.300 -0.006 0.000 1.010 72 R CA -2.774 53.320 56.100 -0.011 0.000 0.896 72 R CB 2.310 32.606 30.300 -0.006 0.000 1.211 72 R HN -0.140 8.065 8.270 -0.014 0.056 0.456 73 P HA 0.059 4.477 4.420 -0.004 0.000 0.263 73 P C -0.816 176.484 177.300 -0.000 0.000 1.276 73 P CA 0.030 63.128 63.100 -0.003 0.000 0.986 73 P CB -0.695 31.003 31.700 -0.004 0.000 1.105 74 G N 0.000 108.801 108.800 0.002 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 74 G CA 0.000 45.103 45.100 0.005 0.000 0.000 74 G HN 0.000 8.291 8.290 0.002 0.000 0.000