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 1idl_9_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 4.162 4.170 -0.013 0.000 0.000 1 I C 0.000 176.100 176.117 -0.029 0.000 0.000 1 I CA 0.000 61.288 61.300 -0.020 0.000 0.000 1 I CB 0.000 37.992 38.000 -0.013 0.000 0.000 2 V N 1.311 121.204 119.914 -0.035 0.000 6.762 2 V HA 0.275 4.540 4.120 -0.035 -0.166 0.063 2 V C -0.390 175.679 176.094 -0.042 0.000 0.851 2 V CA 0.071 62.344 62.300 -0.045 0.000 0.732 2 V CB -0.557 31.227 31.823 -0.064 0.000 1.259 2 V HN -0.133 8.137 8.190 -0.030 -0.098 0.707 3 c N 2.256 120.787 118.600 -0.114 0.000 6.923 3 c HA 0.025 4.775 4.570 0.015 -0.171 0.287 3 c C -0.623 173.421 174.090 -0.076 0.000 1.219 3 c CA 1.554 57.782 56.329 -0.168 0.000 1.955 3 c CB -0.608 41.578 42.510 -0.540 0.000 1.921 3 c HN 0.075 8.218 8.230 -0.145 0.000 0.357 4 H N -6.486 112.593 119.070 0.014 0.000 2.759 4 H HA 0.197 4.894 4.556 0.020 -0.130 0.354 4 H C -1.651 173.680 175.328 0.006 0.000 1.074 4 H CA -2.114 53.941 56.048 0.012 0.000 1.226 4 H CB 1.977 31.742 29.762 0.006 0.000 1.648 4 H HN -0.154 7.524 8.280 -1.004 0.000 0.529 5 T N 5.630 120.232 114.554 0.080 0.000 2.767 5 T HA 0.110 4.469 4.350 0.014 0.000 0.288 5 T C -0.861 173.870 174.700 0.052 0.000 0.963 5 T CA -0.354 61.770 62.100 0.040 0.000 1.019 5 T CB 0.450 69.334 68.868 0.026 0.000 0.923 5 T HN 0.314 8.716 8.240 0.099 -0.103 0.468 6 T N 3.995 118.572 114.554 0.039 0.000 3.604 6 T HA 0.166 4.535 4.350 0.031 0.000 0.305 6 T C -1.679 173.033 174.700 0.020 0.000 0.978 6 T CA -1.007 61.113 62.100 0.033 0.000 0.999 6 T CB -0.091 68.802 68.868 0.041 0.000 1.204 6 T HN 0.431 8.688 8.240 0.028 0.000 0.476 7 A N 2.316 125.145 122.820 0.015 0.000 5.519 7 A HA 0.346 4.671 4.320 0.009 0.000 0.158 7 A C -1.576 176.012 177.584 0.006 0.000 0.860 7 A CA -0.007 52.035 52.037 0.009 0.000 1.134 7 A CB 0.873 19.876 19.000 0.005 0.000 2.248 7 A HN -0.458 7.701 8.150 0.015 0.000 1.056 8 T N -3.303 111.253 114.554 0.003 0.000 3.429 8 T HA 0.138 4.490 4.350 0.003 0.000 0.212 8 T C 0.215 174.914 174.700 -0.002 0.000 0.980 8 T CA 0.410 62.511 62.100 0.001 0.000 1.201 8 T CB 0.808 69.677 68.868 0.002 0.000 1.289 8 T HN -0.182 8.058 8.240 0.001 0.000 0.346 9 S N 0.792 116.490 115.700 -0.003 0.000 2.371 9 S HA 0.197 4.664 4.470 -0.006 0.000 0.219 9 S C -0.309 174.286 174.600 -0.009 0.000 1.040 9 S CA 1.827 60.024 58.200 -0.006 0.000 0.958 9 S CB -1.181 62.016 63.200 -0.005 0.000 0.860 9 S HN -0.250 8.058 8.310 -0.002 0.000 0.487 10 P HA -0.063 4.350 4.420 -0.012 0.000 0.220 10 P C -0.473 176.816 177.300 -0.017 0.000 1.144 10 P CA 1.088 64.182 63.100 -0.011 0.000 0.800 10 P CB -0.057 31.638 31.700 -0.007 0.000 0.772 11 I N -7.525 113.036 120.570 -0.016 0.000 4.011 11 I HA 0.109 4.257 4.170 -0.036 0.000 0.258 11 I C -0.513 175.588 176.117 -0.027 0.000 1.393 11 I CA -2.421 58.864 61.300 -0.024 0.000 1.045 11 I CB 1.151 39.143 38.000 -0.013 0.000 1.523 11 I HN -0.848 7.295 8.210 -0.011 0.061 0.613 12 S N 0.817 116.499 115.700 -0.031 0.000 3.405 12 S HA -0.467 4.030 4.470 -0.031 -0.046 0.373 12 S C -1.136 173.446 174.600 -0.030 0.000 0.939 12 S CA 0.829 59.013 58.200 -0.027 0.000 1.295 12 S CB -0.917 62.275 63.200 -0.013 0.000 0.919 12 S HN -0.030 8.260 8.310 -0.034 0.000 0.535 13 A N 0.062 122.856 122.820 -0.042 0.000 2.733 13 A HA 0.209 4.511 4.320 -0.029 0.000 0.210 13 A C -2.119 175.440 177.584 -0.041 0.000 2.062 13 A CA -0.155 51.859 52.037 -0.038 0.000 1.765 13 A CB 1.844 20.820 19.000 -0.040 0.000 1.287 13 A HN 0.006 8.121 8.150 -0.057 0.000 0.395 14 V N -3.128 116.757 119.914 -0.048 0.000 3.000 14 V HA 0.303 4.395 4.120 -0.047 0.000 0.300 14 V C -0.609 175.451 176.094 -0.055 0.000 1.251 14 V CA -1.443 60.828 62.300 -0.047 0.000 0.972 14 V CB 2.286 34.088 31.823 -0.036 0.000 1.065 14 V HN -0.295 7.864 8.190 -0.052 0.000 0.431 15 T N 2.300 116.819 114.554 -0.058 0.000 3.499 15 T HA 0.288 4.603 4.350 -0.058 0.000 0.227 15 T C 0.598 175.270 174.700 -0.047 0.000 0.946 15 T CA -0.350 61.715 62.100 -0.058 0.000 1.368 15 T CB 0.837 69.664 68.868 -0.068 0.000 1.227 15 T HN 0.219 8.426 8.240 -0.055 0.000 0.398 16 c N 2.058 120.627 118.600 -0.052 0.000 2.478 16 c HA 0.408 4.955 4.570 -0.039 0.000 0.379 16 c C -1.231 172.834 174.090 -0.041 0.000 1.470 16 c CA -2.643 53.658 56.329 -0.047 0.000 2.066 16 c CB -1.464 41.011 42.510 -0.058 0.000 2.001 16 c HN -0.040 8.154 8.230 -0.060 0.000 0.550 17 P HA 0.015 4.419 4.420 -0.027 0.000 0.214 17 P C -1.805 175.476 177.300 -0.031 0.000 1.162 17 P CA 1.031 64.114 63.100 -0.030 0.000 0.879 17 P CB -1.331 30.353 31.700 -0.025 0.000 0.786 18 P HA -0.048 4.355 4.420 -0.028 0.000 0.286 18 P C -0.649 176.630 177.300 -0.035 0.000 1.278 18 P CA -0.272 62.807 63.100 -0.035 0.000 0.785 18 P CB 0.408 32.083 31.700 -0.042 0.000 1.269 19 G N -4.459 104.322 108.800 -0.033 0.000 2.714 19 G HA2 0.263 4.205 3.960 -0.031 0.000 0.292 19 G HA3 0.263 4.209 3.960 -0.023 0.000 0.292 19 G C -2.023 172.859 174.900 -0.030 0.000 1.308 19 G CA -0.922 44.160 45.100 -0.029 0.000 0.964 19 G HN -0.192 8.079 8.290 -0.031 0.000 0.484 20 E N -2.203 117.983 120.200 -0.024 0.000 8.367 20 E HA -0.612 3.731 4.350 -0.011 0.000 0.467 20 E C 0.257 176.840 176.600 -0.028 0.000 0.968 20 E CA 0.764 57.153 56.400 -0.018 0.000 1.684 20 E CB -0.231 29.462 29.700 -0.011 0.000 0.997 20 E HN 0.217 8.564 8.360 -0.022 0.000 0.275 21 N N -0.799 117.894 118.700 -0.012 0.000 2.217 21 N HA -0.519 4.236 4.740 0.025 0.000 0.149 21 N C 0.795 176.269 175.510 -0.061 0.000 0.269 21 N CA 3.247 56.289 53.050 -0.013 0.000 1.535 21 N CB -0.338 38.139 38.487 -0.017 0.000 1.260 21 N HN 0.532 8.914 8.380 0.003 0.000 0.415 22 L N -3.164 117.985 121.223 -0.123 0.000 3.970 22 L HA -0.395 3.838 4.340 -0.179 0.000 0.425 22 L C -0.793 175.988 176.870 -0.147 0.000 1.162 22 L CA 1.356 56.111 54.840 -0.142 0.000 0.968 22 L CB -2.272 39.735 42.059 -0.086 0.000 1.896 22 L HN 0.289 8.557 8.230 -0.131 -0.117 1.006 23 c N -4.459 114.032 118.600 -0.182 0.000 2.311 23 c HA -0.058 4.607 4.570 -0.104 -0.157 0.369 23 c C -1.761 172.437 174.090 0.179 0.000 1.052 23 c CA -1.593 54.711 56.329 -0.042 0.000 0.580 23 c CB -1.719 40.800 42.510 0.016 0.000 1.492 23 c HN -0.221 7.821 8.230 -0.237 0.047 0.786 24 Y N 0.376 120.702 120.300 0.043 0.000 2.945 24 Y HA -0.186 4.499 4.550 0.044 -0.109 0.350 24 Y C -0.220 175.714 175.900 0.058 0.000 1.279 24 Y CA -1.355 56.771 58.100 0.044 0.000 1.475 24 Y CB -0.501 37.975 38.460 0.027 0.000 1.330 24 Y HN -0.406 7.641 8.280 -0.389 0.000 0.661 25 R N -0.707 119.927 120.500 0.223 0.000 2.868 25 R HA 0.228 4.619 4.340 0.085 0.000 0.289 25 R C -1.218 175.095 176.300 0.023 0.000 1.443 25 R CA -1.709 54.452 56.100 0.102 0.000 1.651 25 R CB -0.520 29.847 30.300 0.110 0.000 1.242 25 R HN 0.627 9.025 8.270 0.214 0.000 0.621 26 K N -0.516 119.822 120.400 -0.103 0.000 2.168 26 K HA -0.008 4.268 4.320 -0.073 0.000 0.258 26 K C -0.563 176.010 176.600 -0.046 0.000 1.010 26 K CA -0.195 56.014 56.287 -0.130 0.000 0.929 26 K CB 0.715 33.024 32.500 -0.318 0.000 0.998 26 K HN -0.435 7.702 8.250 -0.189 0.000 0.479 27 M N -0.264 119.350 119.600 0.023 0.000 2.404 27 M HA 0.181 4.761 4.480 0.034 -0.079 0.338 27 M C -0.769 175.656 176.300 0.210 0.000 1.150 27 M CA -0.177 55.186 55.300 0.105 0.000 1.016 27 M CB 2.470 35.196 32.600 0.209 0.000 1.672 27 M HN 0.107 8.394 8.290 0.012 0.010 0.448 28 W N -1.782 119.499 121.300 -0.032 0.000 3.078 28 W HA -0.398 4.245 4.660 -0.027 0.000 0.402 28 W C -1.898 174.583 176.519 -0.063 0.000 0.990 28 W CA 1.069 58.394 57.345 -0.033 0.000 0.459 28 W CB -0.816 28.639 29.460 -0.008 0.000 2.859 28 W HN 0.144 8.236 8.180 -0.147 0.000 0.416 29 c N 1.189 119.910 118.600 0.201 0.000 2.336 29 c HA 0.138 4.722 4.570 0.024 0.000 0.332 29 c C -0.406 173.743 174.090 0.098 0.000 1.375 29 c CA -1.736 54.635 56.329 0.069 0.000 1.785 29 c CB -1.810 40.681 42.510 -0.031 0.000 2.407 29 c HN 0.096 8.490 8.230 0.273 0.000 0.562 30 D N 1.744 122.233 120.400 0.149 0.000 4.365 30 D HA -0.502 4.183 4.640 0.074 0.000 0.211 30 D C 0.195 176.576 176.300 0.136 0.000 1.059 30 D CA 3.133 57.193 54.000 0.100 0.000 2.239 30 D CB -1.286 39.548 40.800 0.057 0.000 1.164 30 D HN 0.206 8.613 8.370 0.207 0.088 0.406 31 A N 1.122 124.030 122.820 0.146 0.000 1.827 31 A HA -0.171 4.286 4.320 0.228 0.000 0.215 31 A C -0.344 177.511 177.584 0.451 0.000 1.212 31 A CA 2.058 54.246 52.037 0.251 0.000 0.624 31 A CB 0.621 19.743 19.000 0.203 0.000 0.853 31 A HN 0.329 8.491 8.150 0.096 0.046 0.450 32 F N -6.929 113.142 119.950 0.202 0.000 2.662 32 F HA 0.129 5.005 4.527 0.581 0.000 0.319 32 F C -1.876 174.062 175.800 0.229 0.000 1.079 32 F CA -0.350 57.846 58.000 0.327 0.000 1.062 32 F CB 0.333 39.464 39.000 0.217 0.000 1.299 32 F HN -0.640 7.647 8.300 -0.022 0.000 0.487 33 c N 3.235 121.944 118.600 0.181 0.000 3.421 33 c HA 0.237 4.691 4.570 -0.193 0.000 0.194 33 c C 0.780 174.684 174.090 -0.309 0.000 1.418 33 c CA -0.813 55.412 56.329 -0.173 0.000 1.226 33 c CB -1.141 41.220 42.510 -0.248 0.000 1.875 33 c HN 0.175 8.712 8.230 0.513 0.000 0.561 34 S N 1.198 116.861 115.700 -0.061 0.000 2.701 34 S HA -0.087 4.208 4.470 -0.291 0.000 0.220 34 S C 0.303 174.855 174.600 -0.081 0.000 0.954 34 S CA 0.014 58.161 58.200 -0.089 0.000 0.936 34 S CB 0.359 63.634 63.200 0.125 0.000 0.777 34 S HN -0.152 8.263 8.310 0.175 0.000 0.518 35 S N 2.918 118.558 115.700 -0.099 0.000 3.988 35 S HA -0.172 4.275 4.470 -0.039 0.000 0.180 35 S C -0.376 174.160 174.600 -0.107 0.000 1.242 35 S CA -0.105 58.048 58.200 -0.079 0.000 0.947 35 S CB -0.994 62.156 63.200 -0.084 0.000 1.519 35 S HN -0.152 7.965 8.310 -0.124 0.119 0.439 36 R N 2.440 122.881 120.500 -0.098 0.000 2.386 36 R HA -0.288 3.998 4.340 -0.090 0.000 0.304 36 R C -1.585 174.633 176.300 -0.137 0.000 1.063 36 R CA 1.131 57.172 56.100 -0.099 0.000 0.959 36 R CB -0.892 29.367 30.300 -0.067 0.000 2.634 36 R HN 0.272 8.431 8.270 -0.077 0.065 0.513 37 G N 1.718 110.410 108.800 -0.180 0.000 2.387 37 G HA2 0.007 3.863 3.960 -0.172 0.000 0.309 37 G HA3 0.007 3.831 3.960 -0.226 0.000 0.309 37 G C -1.837 172.907 174.900 -0.260 0.000 1.641 37 G CA -0.249 44.725 45.100 -0.210 0.000 0.904 37 G HN -0.258 7.921 8.290 -0.184 0.000 0.661 38 K N 0.158 120.437 120.400 -0.203 0.000 2.397 38 K HA 0.284 4.511 4.320 -0.156 0.000 0.202 38 K C -1.666 174.865 176.600 -0.115 0.000 1.022 38 K CA -0.211 55.998 56.287 -0.129 0.000 1.141 38 K CB 0.684 33.183 32.500 -0.001 0.000 0.857 38 K HN 0.091 8.224 8.250 -0.195 0.000 0.514 39 V N -6.622 113.168 119.914 -0.207 0.000 3.048 39 V HA 0.192 4.292 4.120 -0.034 0.000 0.303 39 V C -1.435 174.555 176.094 -0.172 0.000 1.214 39 V CA -3.113 59.096 62.300 -0.152 0.000 0.984 39 V CB 2.185 33.869 31.823 -0.232 0.000 1.054 39 V HN -0.889 7.080 8.190 -0.242 0.075 0.430 40 V N 2.819 122.657 119.914 -0.126 0.000 2.259 40 V HA -0.191 3.840 4.120 -0.148 0.000 0.229 40 V C 0.648 176.665 176.094 -0.129 0.000 1.012 40 V CA 2.896 65.118 62.300 -0.129 0.000 0.995 40 V CB 0.658 32.410 31.823 -0.118 0.000 0.645 40 V HN 0.788 8.816 8.190 -0.082 0.113 0.468 41 E N -3.028 117.110 120.200 -0.103 0.000 2.793 41 E HA 0.025 4.282 4.350 -0.154 0.000 0.289 41 E C -1.983 174.594 176.600 -0.038 0.000 1.106 41 E CA 0.266 56.606 56.400 -0.098 0.000 2.106 41 E CB 1.467 31.126 29.700 -0.068 0.000 2.139 41 E HN 0.132 8.439 8.360 -0.089 0.000 1.086 42 L N -6.358 114.905 121.223 0.067 0.000 3.075 42 L HA 0.567 5.266 4.340 0.278 -0.192 0.274 42 L C -1.617 175.413 176.870 0.267 0.000 1.006 42 L CA -0.601 54.362 54.840 0.204 0.000 0.972 42 L CB 2.248 44.443 42.059 0.226 0.000 1.515 42 L HN -0.478 7.781 8.230 0.048 0.000 0.402 43 G N -2.763 106.213 108.800 0.292 0.000 3.019 43 G HA2 -0.096 3.940 3.960 0.127 0.000 0.125 43 G HA3 -0.096 4.111 3.960 0.410 0.000 0.125 43 G C -2.276 172.555 174.900 -0.114 0.000 1.193 43 G CA 0.289 45.499 45.100 0.184 0.000 1.432 43 G HN -0.488 7.954 8.290 0.253 0.000 0.687 44 c N -0.796 117.500 118.600 -0.506 0.000 3.135 44 c HA 0.066 4.334 4.570 -0.466 0.022 0.395 44 c C -2.003 171.706 174.090 -0.636 0.000 1.068 44 c CA 0.363 56.395 56.329 -0.494 0.000 1.310 44 c CB -0.528 41.856 42.510 -0.211 0.000 1.683 44 c HN 0.009 7.768 8.230 -0.785 0.000 0.512 45 A N 7.217 129.595 122.820 -0.736 0.000 1.964 45 A HA -0.127 4.024 4.320 -0.283 0.000 0.198 45 A C -0.914 176.563 177.584 -0.179 0.000 1.599 45 A CA 0.367 52.156 52.037 -0.413 0.000 0.968 45 A CB 0.688 19.501 19.000 -0.313 0.000 1.029 45 A HN 0.333 8.050 8.150 -0.722 0.000 0.508 46 A N -3.200 119.527 122.820 -0.155 0.000 3.201 46 A HA -0.292 4.252 4.320 -0.067 -0.264 0.260 46 A C -0.773 176.793 177.584 -0.029 0.000 1.222 46 A CA 0.913 52.905 52.037 -0.075 0.000 1.124 46 A CB -1.975 16.984 19.000 -0.068 0.000 1.155 46 A HN 0.160 8.238 8.150 -0.209 -0.054 0.924 47 T N -4.438 110.111 114.554 -0.007 0.000 2.691 47 T HA 0.099 4.463 4.350 0.023 0.000 0.273 47 T C -2.692 172.044 174.700 0.059 0.000 2.019 47 T CA -1.277 60.837 62.100 0.023 0.000 0.936 47 T CB 1.255 70.130 68.868 0.012 0.000 2.190 47 T HN -0.558 7.604 8.240 -0.016 0.069 0.409 48 c N 0.423 119.053 118.600 0.049 0.000 2.627 48 c HA 0.574 5.195 4.570 0.084 0.000 0.369 48 c C -0.156 173.963 174.090 0.048 0.000 1.246 48 c CA -3.538 52.825 56.329 0.056 0.000 1.663 48 c CB -2.696 39.834 42.510 0.032 0.000 1.778 48 c HN 0.081 8.331 8.230 0.034 0.000 0.516 49 P HA 0.033 4.476 4.420 0.038 0.000 0.217 49 P C -0.858 176.472 177.300 0.050 0.000 1.153 49 P CA 0.932 64.064 63.100 0.053 0.000 0.843 49 P CB 0.677 32.413 31.700 0.060 0.000 0.794 50 S N -0.432 115.306 115.700 0.065 0.000 2.806 50 S HA 0.149 4.632 4.470 0.022 0.000 0.306 50 S C -1.877 172.721 174.600 -0.002 0.000 1.167 50 S CA -1.120 57.100 58.200 0.035 0.000 0.847 50 S CB 2.657 65.886 63.200 0.048 0.000 1.216 50 S HN -0.471 7.900 8.310 0.101 0.000 0.532 51 K N -0.409 119.966 120.400 -0.041 0.000 6.691 51 K HA -0.413 4.060 4.320 -0.095 -0.211 0.741 51 K C -0.569 175.943 176.600 -0.146 0.000 2.096 51 K CA 0.838 57.067 56.287 -0.097 0.000 1.671 51 K CB -0.654 31.767 32.500 -0.131 0.000 1.891 51 K HN 0.314 8.549 8.250 -0.025 0.000 0.314 52 K N 2.890 123.133 120.400 -0.262 0.000 2.090 52 K HA 0.282 4.416 4.320 -0.311 0.000 0.249 52 K C -1.539 174.746 176.600 -0.525 0.000 0.995 52 K CA -2.088 53.910 56.287 -0.481 0.000 0.914 52 K CB 0.463 32.409 32.500 -0.922 0.000 1.057 52 K HN -0.470 7.756 8.250 -0.244 -0.123 0.462 53 P HA -0.099 4.297 4.420 -0.162 -0.074 0.213 53 P C 0.567 177.727 177.300 -0.233 0.000 1.170 53 P CA 2.166 65.109 63.100 -0.262 0.000 0.898 53 P CB 0.126 31.753 31.700 -0.123 0.000 0.787 54 Y N -5.668 114.623 120.300 -0.016 0.000 2.365 54 Y HA -0.215 4.319 4.550 -0.027 0.000 0.287 54 Y C 0.551 176.423 175.900 -0.047 0.000 1.162 54 Y CA 1.084 59.166 58.100 -0.030 0.000 1.260 54 Y CB -1.435 37.002 38.460 -0.037 0.000 0.976 54 Y HN 0.361 8.313 8.280 -0.546 0.000 0.548 55 E N -1.031 119.072 120.200 -0.162 0.000 2.406 55 E HA 0.005 4.317 4.350 -0.063 0.000 0.200 55 E C -0.301 176.280 176.600 -0.032 0.000 1.034 55 E CA -0.138 56.214 56.400 -0.079 0.000 1.057 55 E CB 0.721 30.380 29.700 -0.068 0.000 1.751 55 E HN -0.693 7.193 8.360 -0.532 0.155 0.525 56 E N 0.764 120.917 120.200 -0.078 0.000 2.102 56 E HA 0.306 4.799 4.350 0.062 -0.106 0.263 56 E C -0.346 176.203 176.600 -0.085 0.000 0.894 56 E CA -1.309 55.074 56.400 -0.028 0.000 0.746 56 E CB 0.225 29.899 29.700 -0.043 0.000 1.129 56 E HN -0.323 7.941 8.360 -0.160 0.000 0.416 57 V N 3.863 123.751 119.914 -0.043 0.000 2.211 57 V HA -0.526 3.567 4.120 -0.044 0.000 0.166 57 V C 0.187 176.236 176.094 -0.074 0.000 0.829 57 V CA 3.351 65.624 62.300 -0.046 0.000 1.656 57 V CB 0.013 31.832 31.823 -0.007 0.000 0.780 57 V HN 0.627 8.849 8.190 0.007 -0.028 0.477 58 T N -5.816 108.714 114.554 -0.039 0.000 3.682 58 T HA -0.034 4.487 4.350 -0.037 -0.194 0.168 58 T C -2.430 172.297 174.700 0.046 0.000 0.473 58 T CA 0.850 62.937 62.100 -0.022 0.000 0.891 58 T CB 0.399 69.241 68.868 -0.043 0.000 0.618 58 T HN -0.018 8.213 8.240 -0.016 0.000 0.275 59 c N -3.081 115.545 118.600 0.045 0.000 3.113 59 c HA 0.414 5.197 4.570 0.104 -0.150 0.376 59 c C -0.311 173.809 174.090 0.050 0.000 1.077 59 c CA -1.203 55.166 56.329 0.067 0.000 1.253 59 c CB 0.747 43.290 42.510 0.056 0.000 1.637 59 c HN -0.158 8.086 8.230 0.023 0.000 0.535 60 c N 2.429 121.064 118.600 0.059 0.000 2.551 60 c HA -0.021 4.573 4.570 0.040 0.000 0.277 60 c C 0.943 175.053 174.090 0.034 0.000 1.349 60 c CA 0.515 56.872 56.329 0.046 0.000 1.750 60 c CB -0.500 42.044 42.510 0.056 0.000 2.058 60 c HN 0.696 9.133 8.230 0.074 -0.163 0.518 61 S N -2.237 113.482 115.700 0.032 0.000 3.257 61 S HA -0.233 4.248 4.470 0.018 0.000 0.300 61 S C -0.842 173.769 174.600 0.017 0.000 1.275 61 S CA 1.451 59.664 58.200 0.021 0.000 1.023 61 S CB -0.613 62.598 63.200 0.018 0.000 1.180 61 S HN 0.010 8.343 8.310 0.038 0.000 0.660 62 T N -3.992 110.574 114.554 0.021 0.000 2.591 62 T HA 0.261 4.618 4.350 0.012 0.000 0.274 62 T C -1.002 173.708 174.700 0.016 0.000 0.945 62 T CA -1.624 60.487 62.100 0.017 0.000 1.087 62 T CB 1.396 70.276 68.868 0.020 0.000 1.416 62 T HN -0.612 7.575 8.240 0.028 0.069 0.514 63 D N 0.471 120.880 120.400 0.014 0.000 2.232 63 D HA -0.242 4.399 4.640 0.002 0.000 0.242 63 D C 0.789 177.100 176.300 0.018 0.000 1.330 63 D CA 0.795 54.801 54.000 0.009 0.000 0.954 63 D CB 0.080 40.885 40.800 0.008 0.000 1.202 63 D HN 0.045 8.423 8.370 0.014 0.000 0.530 64 K N -2.738 117.668 120.400 0.009 0.000 2.077 64 K HA -0.450 4.053 4.320 0.011 -0.176 0.213 64 K C 1.401 178.039 176.600 0.064 0.000 1.051 64 K CA 2.414 58.712 56.287 0.019 0.000 0.929 64 K CB -0.189 32.304 32.500 -0.012 0.000 0.715 64 K HN 0.189 8.437 8.250 -0.003 0.000 0.451 65 c N -4.955 113.680 118.600 0.059 0.000 5.887 65 c HA -0.364 4.280 4.570 0.057 -0.040 0.325 65 c C -1.749 172.394 174.090 0.089 0.000 2.405 65 c CA 1.707 58.078 56.329 0.070 0.000 2.168 65 c CB -1.444 41.111 42.510 0.076 0.000 3.208 65 c HN 0.401 8.967 8.230 0.042 -0.311 0.283 66 N N -2.112 116.663 118.700 0.125 0.000 5.558 66 N HA -0.248 4.608 4.740 0.193 0.000 0.377 66 N C -1.726 173.828 175.510 0.072 0.000 1.295 66 N CA 1.023 54.145 53.050 0.119 0.000 2.509 66 N CB -0.796 37.737 38.487 0.077 0.000 0.579 66 N HN -0.543 7.827 8.380 0.150 0.100 0.690 67 P HA -0.207 4.225 4.420 0.020 0.000 0.208 67 P C -0.882 176.455 177.300 0.062 0.000 1.195 67 P CA 1.930 64.992 63.100 -0.064 0.000 0.927 67 P CB 0.647 32.177 31.700 -0.283 0.000 0.778 68 H N -9.044 110.020 119.070 -0.010 0.000 6.277 68 H HA 0.136 4.696 4.556 0.006 0.000 0.891 68 H C -2.379 172.945 175.328 -0.006 0.000 1.984 68 H CA -1.733 54.314 56.048 -0.001 0.000 1.409 68 H CB -2.338 27.426 29.762 0.003 0.000 4.668 68 H HN -0.377 7.773 8.280 -0.217 0.000 0.687 69 P HA -0.140 4.246 4.420 -0.056 0.000 0.224 69 P C -0.503 176.820 177.300 0.038 0.000 1.157 69 P CA 0.044 63.137 63.100 -0.012 0.000 0.799 69 P CB 0.374 32.063 31.700 -0.017 0.000 0.809 70 K N -3.162 117.276 120.400 0.064 0.000 1.158 70 K HA -0.252 4.101 4.320 0.056 0.000 0.761 70 K C -1.190 175.430 176.600 0.034 0.000 1.935 70 K CA 0.868 57.189 56.287 0.057 0.000 1.254 70 K CB -0.104 32.438 32.500 0.070 0.000 2.305 70 K HN -0.426 7.841 8.250 0.074 0.027 0.429 71 Q N -0.814 119.004 119.800 0.029 0.000 3.551 71 Q HA 0.014 4.364 4.340 0.018 0.000 0.188 71 Q C -1.408 174.603 176.000 0.018 0.000 0.665 71 Q CA 0.492 56.307 55.803 0.020 0.000 0.956 71 Q CB 0.487 29.236 28.738 0.017 0.000 1.544 71 Q HN 0.304 8.593 8.270 0.031 0.000 0.373 72 R N 1.314 121.825 120.500 0.019 0.000 2.074 72 R HA 0.131 4.480 4.340 0.015 0.000 0.218 72 R C -0.168 176.140 176.300 0.013 0.000 1.137 72 R CA 1.527 57.636 56.100 0.016 0.000 0.998 72 R CB -1.615 28.696 30.300 0.018 0.000 0.895 72 R HN 0.330 8.613 8.270 0.022 0.000 0.442 73 P HA -0.076 4.350 4.420 0.010 0.000 0.215 73 P C 0.073 177.378 177.300 0.009 0.000 1.157 73 P CA 0.534 63.641 63.100 0.011 0.000 0.863 73 P CB 0.253 31.960 31.700 0.010 0.000 0.787 74 G N 0.000 108.805 108.800 0.009 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.963 3.960 0.006 0.000 0.000 74 G CA 0.000 45.104 45.100 0.007 0.000 0.000 74 G HN 0.000 8.296 8.290 0.010 0.000 0.000