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 1hhv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDTLGASWHR PDKccLGYQK RPLPQVLLSS WYPTSQLcSK PGVIFLTKRG DATA SEQUENCE RQVcADKSKD WVKKLXQQLP VTAR 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 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 D N -2.228 118.172 120.400 0.000 0.000 2.061 2 D HA -0.047 4.595 4.640 0.003 0.000 0.314 2 D C -0.390 175.909 176.300 -0.002 0.000 1.237 2 D CA 0.037 54.038 54.000 0.002 0.000 1.206 2 D CB 0.941 41.746 40.800 0.009 0.000 1.911 2 D HN 0.079 8.448 8.370 -0.002 0.000 0.481 3 T N 1.369 115.922 114.554 -0.002 0.000 1.373 3 T HA -0.267 4.081 4.350 -0.003 0.000 0.770 3 T C 0.046 174.744 174.700 -0.004 0.000 0.997 3 T CA 0.685 62.782 62.100 -0.005 0.000 4.056 3 T CB -0.116 68.745 68.868 -0.012 0.000 2.302 3 T HN -0.483 7.757 8.240 -0.000 0.000 0.397 4 L N 1.430 122.648 121.223 -0.009 0.000 2.496 4 L HA 0.070 4.411 4.340 0.002 0.000 0.189 4 L C 0.690 177.548 176.870 -0.020 0.000 1.308 4 L CA 0.941 55.776 54.840 -0.007 0.000 0.912 4 L CB 0.323 42.377 42.059 -0.008 0.000 1.148 4 L HN -0.092 8.130 8.230 -0.013 0.000 0.537 5 G N -2.133 106.645 108.800 -0.038 0.000 2.160 5 G HA2 -0.155 3.755 3.960 -0.083 0.000 0.244 5 G HA3 -0.155 3.756 3.960 -0.082 0.000 0.244 5 G C -0.716 174.135 174.900 -0.082 0.000 1.022 5 G CA -0.241 44.815 45.100 -0.073 0.000 0.741 5 G HN -0.256 8.014 8.290 -0.033 0.000 0.508 6 A N -1.627 121.166 122.820 -0.044 0.000 2.513 6 A HA -0.086 4.235 4.320 0.002 0.000 0.274 6 A C -0.687 176.858 177.584 -0.066 0.000 1.115 6 A CA 0.696 52.718 52.037 -0.024 0.000 0.792 6 A CB -0.270 18.731 19.000 0.002 0.000 1.053 6 A HN -0.018 8.087 8.150 -0.030 0.026 0.515 7 S N 2.356 117.991 115.700 -0.108 0.000 2.761 7 S HA 0.064 4.454 4.470 -0.133 0.000 0.273 7 S C -0.037 174.442 174.600 -0.202 0.000 1.073 7 S CA 0.135 58.220 58.200 -0.191 0.000 1.048 7 S CB 0.766 63.764 63.200 -0.336 0.000 0.955 7 S HN 0.489 8.755 8.310 -0.074 0.000 0.500 8 W N 1.165 122.360 121.300 -0.176 0.000 1.738 8 W HA 0.097 4.517 4.660 -0.401 0.000 0.433 8 W C -0.166 176.171 176.519 -0.305 0.000 1.942 8 W CA 0.138 57.316 57.345 -0.278 0.000 2.155 8 W CB 0.034 29.420 29.460 -0.123 0.000 1.489 8 W HN -0.256 7.922 8.180 -0.004 0.000 0.768 9 H N -0.266 118.966 119.070 0.270 0.000 2.507 9 H HA 0.102 4.727 4.556 0.115 0.000 0.271 9 H C -1.336 174.037 175.328 0.076 0.000 1.224 9 H CA -0.385 55.738 56.048 0.125 0.000 1.000 9 H CB 0.433 30.245 29.762 0.082 0.000 1.663 9 H HN -0.223 8.157 8.280 0.167 0.000 0.548 10 R N 0.482 121.092 120.500 0.184 0.000 2.717 10 R HA -0.122 4.279 4.340 0.102 0.000 0.298 10 R C -2.083 174.241 176.300 0.040 0.000 0.971 10 R CA -0.409 55.753 56.100 0.103 0.000 0.773 10 R CB -1.124 29.231 30.300 0.092 0.000 2.073 10 R HN 0.254 8.587 8.270 0.213 0.065 0.494 11 P HA 0.148 4.503 4.420 -0.108 0.000 0.323 11 P C -1.142 176.119 177.300 -0.066 0.000 1.319 11 P CA -0.219 62.814 63.100 -0.111 0.000 0.741 11 P CB 1.231 32.765 31.700 -0.277 0.000 1.545 12 D N -2.583 117.766 120.400 -0.084 0.000 2.206 12 D HA -0.001 4.621 4.640 -0.031 0.000 0.074 12 D C -1.113 175.156 176.300 -0.052 0.000 1.416 12 D CA 0.191 54.163 54.000 -0.047 0.000 1.233 12 D CB 0.654 41.435 40.800 -0.031 0.000 2.663 12 D HN 0.353 8.648 8.370 -0.125 0.000 0.197 13 K N -0.528 119.846 120.400 -0.043 0.000 2.548 13 K HA 0.307 4.599 4.320 -0.047 0.000 0.282 13 K C -1.620 174.963 176.600 -0.028 0.000 1.006 13 K CA -0.524 55.742 56.287 -0.035 0.000 0.892 13 K CB 1.430 33.922 32.500 -0.013 0.000 1.499 13 K HN -0.080 8.147 8.250 -0.038 0.000 0.433 14 c N 0.194 118.783 118.600 -0.018 0.000 4.811 14 c HA 0.199 4.775 4.570 0.009 0.000 0.521 14 c C -0.968 173.134 174.090 0.020 0.000 1.226 14 c CA 0.063 56.390 56.329 -0.002 0.000 2.495 14 c CB -0.060 42.434 42.510 -0.026 0.000 3.413 14 c HN 0.307 8.526 8.230 -0.017 0.000 0.465 15 c N -1.320 117.288 118.600 0.014 0.000 3.233 15 c HA 0.256 4.857 4.570 0.053 0.000 0.358 15 c C -1.738 172.377 174.090 0.041 0.000 1.461 15 c CA -0.349 56.004 56.329 0.040 0.000 1.180 15 c CB 1.122 43.660 42.510 0.047 0.000 1.604 15 c HN -0.674 7.554 8.230 -0.004 0.000 0.437 16 L N 1.187 122.455 121.223 0.075 0.000 2.660 16 L HA 0.049 4.421 4.340 0.054 0.000 0.238 16 L C 0.763 177.681 176.870 0.081 0.000 1.161 16 L CA 0.627 55.514 54.840 0.078 0.000 0.937 16 L CB -0.115 42.009 42.059 0.108 0.000 1.122 16 L HN 0.356 8.645 8.230 0.098 0.000 0.435 17 G N 0.335 109.158 108.800 0.038 0.000 4.148 17 G HA2 -0.413 3.435 3.960 -0.186 0.000 0.221 17 G HA3 -0.413 3.516 3.960 -0.052 0.000 0.221 17 G C -0.813 174.100 174.900 0.022 0.000 1.373 17 G CA 0.834 45.892 45.100 -0.070 0.000 0.940 17 G HN 0.169 8.356 8.290 0.029 0.120 0.610 18 Y N -0.534 119.804 120.300 0.063 0.000 2.288 18 Y HA 0.027 4.798 4.550 0.114 -0.153 0.319 18 Y C -1.160 174.815 175.900 0.124 0.000 1.349 18 Y CA -2.009 56.151 58.100 0.101 0.000 1.287 18 Y CB 2.226 40.741 38.460 0.091 0.000 1.296 18 Y HN -0.142 8.199 8.280 0.232 0.078 0.431 19 Q N 6.324 126.309 119.800 0.309 0.000 2.308 19 Q HA -0.255 4.181 4.340 0.159 0.000 0.313 19 Q C -0.926 175.145 176.000 0.119 0.000 1.075 19 Q CA 1.283 57.212 55.803 0.210 0.000 0.995 19 Q CB 0.771 29.703 28.738 0.323 0.000 1.107 19 Q HN 0.787 9.129 8.270 0.327 0.124 0.380 20 K N 4.600 125.023 120.400 0.040 0.000 2.214 20 K HA 0.007 4.344 4.320 0.027 0.000 0.201 20 K C 0.318 176.851 176.600 -0.112 0.000 1.049 20 K CA 0.659 56.943 56.287 -0.006 0.000 0.978 20 K CB 0.483 32.990 32.500 0.011 0.000 0.842 20 K HN 0.262 8.534 8.250 0.037 0.000 0.474 21 R N 0.292 120.704 120.500 -0.146 0.000 2.577 21 R HA 0.166 4.389 4.340 -0.196 0.000 0.269 21 R C -2.371 173.667 176.300 -0.437 0.000 1.084 21 R CA -2.097 53.870 56.100 -0.222 0.000 1.163 21 R CB -0.213 29.995 30.300 -0.154 0.000 1.100 21 R HN -0.394 7.818 8.270 -0.097 0.000 0.547 22 P HA 0.025 3.762 4.420 -1.139 0.000 0.276 22 P C -1.625 175.299 177.300 -0.626 0.000 1.230 22 P CA -0.301 62.379 63.100 -0.700 0.000 0.776 22 P CB 0.531 31.977 31.700 -0.423 0.000 0.888 23 L N 2.452 123.138 121.223 -0.894 0.000 2.381 23 L HA 0.430 4.626 4.340 -0.240 0.000 0.274 23 L C -1.598 175.243 176.870 -0.049 0.000 0.988 23 L CA -3.423 51.202 54.840 -0.359 0.000 0.824 23 L CB 2.751 44.667 42.059 -0.239 0.000 1.263 23 L HN -0.037 7.228 8.230 -1.609 0.000 0.410 24 P HA 0.090 4.519 4.420 0.015 0.000 0.289 24 P C -1.735 175.556 177.300 -0.015 0.000 1.299 24 P CA -0.593 62.504 63.100 -0.006 0.000 0.766 24 P CB 0.850 32.534 31.700 -0.026 0.000 1.226 25 Q N -1.680 118.105 119.800 -0.025 0.000 2.404 25 Q HA 0.001 4.290 4.340 -0.085 0.000 0.262 25 Q C 1.721 177.715 176.000 -0.009 0.000 0.846 25 Q CA 1.765 57.540 55.803 -0.047 0.000 0.978 25 Q CB 0.594 29.297 28.738 -0.059 0.000 1.156 25 Q HN 0.443 8.705 8.270 -0.014 0.000 0.548 26 V N 0.966 120.878 119.914 -0.003 0.000 3.383 26 V HA -0.248 3.881 4.120 0.015 0.000 0.272 26 V C 1.264 177.366 176.094 0.012 0.000 1.181 26 V CA 2.217 64.522 62.300 0.008 0.000 1.171 26 V CB -0.308 31.517 31.823 0.004 0.000 0.800 26 V HN -0.016 8.170 8.190 -0.008 0.000 0.515 27 L N -3.667 117.561 121.223 0.009 0.000 2.515 27 L HA 0.159 4.509 4.340 0.016 0.000 0.223 27 L C -1.521 175.368 176.870 0.031 0.000 1.079 27 L CA 0.658 55.507 54.840 0.015 0.000 0.857 27 L CB 0.849 42.911 42.059 0.004 0.000 1.050 27 L HN -0.501 7.636 8.230 0.001 0.094 0.476 28 L N -4.808 116.437 121.223 0.037 0.000 2.365 28 L HA -0.023 4.364 4.340 0.077 0.000 0.267 28 L C -0.819 176.109 176.870 0.097 0.000 1.033 28 L CA -0.349 54.535 54.840 0.073 0.000 0.802 28 L CB 1.370 43.473 42.059 0.073 0.000 1.267 28 L HN -0.858 7.273 8.230 0.021 0.112 0.457 29 S N -1.459 114.319 115.700 0.129 0.000 2.432 29 S HA 0.007 4.540 4.470 0.104 0.000 0.203 29 S C -0.211 174.503 174.600 0.190 0.000 0.987 29 S CA 1.833 60.111 58.200 0.130 0.000 0.908 29 S CB 1.527 64.794 63.200 0.111 0.000 0.883 29 S HN 0.806 8.989 8.310 0.143 0.213 0.577 30 S N -3.337 112.507 115.700 0.240 0.000 2.840 30 S HA 0.292 5.028 4.470 0.443 0.000 0.307 30 S C -1.880 172.999 174.600 0.466 0.000 1.180 30 S CA -0.805 57.599 58.200 0.341 0.000 0.846 30 S CB 1.570 64.868 63.200 0.164 0.000 1.233 30 S HN -0.636 7.803 8.310 0.214 0.000 0.548 31 W N -4.184 117.181 121.300 0.109 0.000 3.069 31 W HA 0.508 5.192 4.660 -0.037 -0.046 0.390 31 W C -3.047 173.477 176.519 0.008 0.000 1.130 31 W CA -1.199 56.118 57.345 -0.048 0.000 1.138 31 W CB 3.138 32.412 29.460 -0.311 0.000 1.497 31 W HN 0.371 8.614 8.180 0.105 0.000 0.600 32 Y N -6.317 113.843 120.300 -0.233 0.000 2.393 32 Y HA 0.435 4.417 4.550 -0.947 0.000 0.320 32 Y C -2.924 172.881 175.900 -0.159 0.000 1.241 32 Y CA -1.965 55.857 58.100 -0.463 0.000 1.122 32 Y CB 0.996 39.278 38.460 -0.297 0.000 1.322 32 Y HN 0.574 8.748 8.280 -0.177 0.000 0.441 33 P HA 0.255 4.843 4.420 0.067 -0.127 0.271 33 P C -0.612 176.800 177.300 0.187 0.000 1.218 33 P CA -0.337 62.818 63.100 0.092 0.000 0.780 33 P CB 0.984 32.745 31.700 0.102 0.000 0.901 34 T N 2.049 116.660 114.554 0.095 0.000 2.889 34 T HA 0.244 4.780 4.350 0.311 0.000 0.278 34 T C -0.931 173.828 174.700 0.098 0.000 0.995 34 T CA -2.847 59.349 62.100 0.160 0.000 0.966 34 T CB 2.566 71.485 68.868 0.085 0.000 1.237 34 T HN -0.145 8.117 8.240 0.037 0.000 0.591 35 S N -0.449 115.300 115.700 0.081 0.000 2.651 35 S HA 0.171 4.669 4.470 0.045 0.000 0.291 35 S C 0.684 175.305 174.600 0.035 0.000 1.141 35 S CA -1.678 56.550 58.200 0.048 0.000 1.027 35 S CB 0.798 64.019 63.200 0.035 0.000 1.043 35 S HN 0.130 8.496 8.310 0.095 0.000 0.530 36 Q N 2.308 122.124 119.800 0.027 0.000 2.373 36 Q HA -0.036 4.313 4.340 0.016 0.000 0.206 36 Q C -0.002 176.001 176.000 0.006 0.000 0.942 36 Q CA 1.008 56.822 55.803 0.017 0.000 0.953 36 Q CB -0.325 28.425 28.738 0.020 0.000 1.022 36 Q HN 0.442 8.728 8.270 0.027 0.000 0.502 37 L N -2.116 119.111 121.223 0.006 0.000 2.291 37 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 37 L C 0.718 177.575 176.870 -0.021 0.000 1.120 37 L CA 0.464 55.303 54.840 -0.003 0.000 0.799 37 L CB -0.197 41.863 42.059 0.001 0.000 0.925 37 L HN -0.431 7.699 8.230 0.013 0.108 0.446 38 c N -1.576 117.010 118.600 -0.023 0.000 2.672 38 c HA 0.020 4.553 4.570 -0.061 0.000 0.317 38 c C 1.281 175.323 174.090 -0.079 0.000 2.142 38 c CA -0.161 56.138 56.329 -0.050 0.000 1.910 38 c CB 0.140 42.632 42.510 -0.030 0.000 1.919 38 c HN -0.510 7.678 8.230 -0.008 0.038 0.515 39 S N -0.062 115.573 115.700 -0.109 0.000 2.528 39 S HA -0.130 4.256 4.470 -0.141 0.000 0.219 39 S C -0.987 173.544 174.600 -0.116 0.000 0.985 39 S CA 1.600 59.719 58.200 -0.136 0.000 0.914 39 S CB -0.275 62.817 63.200 -0.179 0.000 0.776 39 S HN 0.176 8.424 8.310 -0.103 0.000 0.526 40 K N 0.328 120.663 120.400 -0.108 0.000 2.690 40 K HA 0.306 4.552 4.320 -0.124 0.000 0.305 40 K C -2.721 173.834 176.600 -0.075 0.000 1.200 40 K CA -1.739 54.461 56.287 -0.146 0.000 1.071 40 K CB 1.422 33.751 32.500 -0.286 0.000 1.366 40 K HN -0.348 7.806 8.250 -0.085 0.045 0.513 41 P HA 0.422 4.871 4.420 0.049 0.000 0.277 41 P C -1.106 176.285 177.300 0.153 0.000 1.276 41 P CA -0.925 62.209 63.100 0.056 0.000 0.788 41 P CB 1.449 33.178 31.700 0.048 0.000 1.114 42 G N -4.236 104.642 108.800 0.130 0.000 2.470 42 G HA2 -0.062 3.962 3.960 0.107 0.000 0.145 42 G HA3 -0.062 4.066 3.960 0.281 0.000 0.145 42 G C -2.599 172.295 174.900 -0.010 0.000 1.223 42 G CA 0.250 45.430 45.100 0.133 0.000 1.058 42 G HN -0.671 7.666 8.290 0.079 0.000 0.469 43 V N 1.069 120.905 119.914 -0.130 0.000 2.531 43 V HA 0.368 4.381 4.120 -0.178 0.000 0.301 43 V C -1.846 173.954 176.094 -0.489 0.000 1.034 43 V CA -1.086 61.042 62.300 -0.287 0.000 0.865 43 V CB 3.581 35.161 31.823 -0.405 0.000 0.995 43 V HN -0.410 7.693 8.190 -0.144 0.000 0.424 44 I N 2.819 123.034 120.570 -0.592 0.000 2.525 44 I HA 0.882 4.917 4.170 -0.294 -0.042 0.301 44 I C -2.162 173.602 176.117 -0.587 0.000 0.992 44 I CA -2.187 58.798 61.300 -0.525 0.000 1.162 44 I CB 2.687 40.349 38.000 -0.563 0.000 1.332 44 I HN -0.062 7.772 8.210 -0.626 0.000 0.458 45 F N 1.534 121.495 119.950 0.019 0.000 2.525 45 F HA 0.356 5.100 4.527 0.245 -0.071 0.346 45 F C -0.824 175.051 175.800 0.124 0.000 1.072 45 F CA -1.386 56.688 58.000 0.124 0.000 1.033 45 F CB 3.550 42.606 39.000 0.093 0.000 1.324 45 F HN 0.373 8.640 8.300 0.189 0.146 0.491 46 L N -0.247 121.198 121.223 0.371 0.000 2.476 46 L HA 0.684 5.326 4.340 0.210 -0.176 0.269 46 L C 0.092 177.081 176.870 0.198 0.000 0.965 46 L CA -1.300 53.683 54.840 0.239 0.000 0.845 46 L CB 3.717 45.903 42.059 0.212 0.000 1.259 46 L HN 0.933 9.374 8.230 0.461 0.065 0.403 47 T N 3.420 118.065 114.554 0.150 0.000 3.193 47 T HA -0.039 4.376 4.350 0.108 0.000 0.407 47 T C 0.824 175.581 174.700 0.095 0.000 1.146 47 T CA 0.807 62.973 62.100 0.110 0.000 1.085 47 T CB 0.654 69.573 68.868 0.085 0.000 1.424 47 T HN 1.045 9.265 8.240 0.145 0.107 0.521 48 K N -1.623 118.820 120.400 0.071 0.000 2.399 48 K HA 0.099 4.459 4.320 0.066 0.000 0.204 48 K C 0.354 176.983 176.600 0.050 0.000 1.023 48 K CA -0.165 56.158 56.287 0.059 0.000 1.127 48 K CB -0.259 32.270 32.500 0.049 0.000 0.856 48 K HN 0.391 8.679 8.250 0.062 0.000 0.514 49 R N -1.815 118.717 120.500 0.052 0.000 2.450 49 R HA 0.232 4.594 4.340 0.037 0.000 0.149 49 R C 0.539 176.867 176.300 0.046 0.000 1.895 49 R CA 0.772 56.898 56.100 0.043 0.000 1.488 49 R CB 2.449 32.772 30.300 0.039 0.000 1.316 49 R HN -0.281 7.947 8.270 0.061 0.078 0.474 50 G N -2.045 106.786 108.800 0.052 0.000 5.364 50 G HA2 0.219 4.214 3.960 0.058 0.000 0.220 50 G HA3 0.219 4.206 3.960 0.045 0.000 0.220 50 G C -1.505 173.433 174.900 0.064 0.000 0.838 50 G CA 0.439 45.571 45.100 0.054 0.000 0.727 50 G HN 0.019 8.340 8.290 0.053 0.000 0.303 51 R N 1.133 121.678 120.500 0.074 0.000 2.393 51 R HA 0.321 4.705 4.340 0.074 0.000 0.310 51 R C -1.318 175.049 176.300 0.112 0.000 0.968 51 R CA -1.257 54.892 56.100 0.082 0.000 0.867 51 R CB 1.697 32.040 30.300 0.072 0.000 1.124 51 R HN -0.212 8.103 8.270 0.074 0.000 0.450 52 Q N 2.736 122.607 119.800 0.118 0.000 2.257 52 Q HA 0.798 5.410 4.340 0.172 -0.169 0.262 52 Q C -1.232 174.859 176.000 0.153 0.000 0.997 52 Q CA -1.319 54.572 55.803 0.147 0.000 0.873 52 Q CB 2.683 31.507 28.738 0.143 0.000 1.312 52 Q HN 0.251 8.582 8.270 0.102 0.000 0.450 53 V N 0.165 120.197 119.914 0.197 0.000 3.102 53 V HA 0.324 4.555 4.120 0.185 0.000 0.312 53 V C -1.945 174.275 176.094 0.210 0.000 1.135 53 V CA -1.629 60.813 62.300 0.236 0.000 1.022 53 V CB 4.414 36.443 31.823 0.343 0.000 1.056 53 V HN 0.633 8.889 8.190 0.213 0.062 0.436 54 c N 3.531 122.266 118.600 0.224 0.000 2.432 54 c HA 0.413 5.140 4.570 0.051 -0.127 0.334 54 c C -2.084 172.159 174.090 0.256 0.000 1.155 54 c CA -1.200 55.234 56.329 0.174 0.000 1.335 54 c CB 1.381 43.990 42.510 0.165 0.000 1.964 54 c HN 0.432 8.806 8.230 0.240 0.000 0.444 55 A N 6.988 129.886 122.820 0.130 0.000 2.515 55 A HA 0.414 4.804 4.320 -0.011 -0.077 0.296 55 A C -2.750 174.461 177.584 -0.622 0.000 1.094 55 A CA -1.354 50.656 52.037 -0.044 0.000 0.718 55 A CB 3.960 23.160 19.000 0.333 0.000 1.307 55 A HN 1.076 9.231 8.150 0.007 0.000 0.408 56 D N 1.164 120.837 120.400 -1.212 0.000 2.349 56 D HA -0.109 3.803 4.640 -1.214 0.000 0.266 56 D C 0.836 176.848 176.300 -0.479 0.000 1.293 56 D CA 0.248 53.580 54.000 -1.113 0.000 0.926 56 D CB -0.050 40.219 40.800 -0.885 0.000 1.090 56 D HN 0.286 8.032 8.370 -1.040 0.000 0.502 57 K N 6.778 126.965 120.400 -0.356 0.000 2.242 57 K HA -0.430 3.660 4.320 -0.383 0.000 0.206 57 K C 0.296 176.736 176.600 -0.266 0.000 1.045 57 K CA 2.568 58.668 56.287 -0.312 0.000 0.930 57 K CB -0.090 32.279 32.500 -0.218 0.000 0.726 57 K HN 0.177 8.240 8.250 -0.311 0.000 0.462 58 S N -5.002 110.577 115.700 -0.202 0.000 2.660 58 S HA -0.071 4.324 4.470 -0.125 0.000 0.223 58 S C 0.589 175.104 174.600 -0.143 0.000 0.963 58 S CA 0.913 59.032 58.200 -0.135 0.000 0.932 58 S CB 0.012 63.172 63.200 -0.066 0.000 0.775 58 S HN -0.671 7.707 8.310 -0.198 -0.187 0.531 59 K N 3.017 123.280 120.400 -0.229 0.000 2.316 59 K HA 0.034 4.344 4.320 -0.017 0.000 0.289 59 K C 0.149 176.594 176.600 -0.259 0.000 1.070 59 K CA -0.081 56.099 56.287 -0.178 0.000 0.928 59 K CB 0.356 32.715 32.500 -0.236 0.000 1.039 59 K HN 0.192 8.046 8.250 -0.311 0.209 0.480 60 D N 7.468 127.833 120.400 -0.059 0.000 2.160 60 D HA -0.463 4.127 4.640 -0.083 0.000 0.189 60 D C 1.531 177.778 176.300 -0.088 0.000 1.003 60 D CA 5.588 59.559 54.000 -0.048 0.000 0.846 60 D CB -0.268 40.559 40.800 0.046 0.000 0.949 60 D HN 0.649 9.030 8.370 0.020 0.000 0.446 61 W N -3.191 118.053 121.300 -0.092 0.000 2.325 61 W HA -0.244 4.351 4.660 -0.109 0.000 0.299 61 W C 1.500 177.923 176.519 -0.160 0.000 1.215 61 W CA 2.421 59.695 57.345 -0.119 0.000 1.244 61 W CB -0.825 28.565 29.460 -0.118 0.000 1.140 61 W HN -0.011 8.407 8.180 0.397 0.000 0.523 62 V N 2.977 121.907 119.914 -1.640 0.000 2.270 62 V HA -0.520 2.512 4.120 -1.814 0.000 0.245 62 V C 1.976 177.670 176.094 -0.667 0.000 1.043 62 V CA 2.881 64.284 62.300 -1.494 0.000 1.014 62 V CB -0.220 30.756 31.823 -1.412 0.000 0.645 62 V HN -0.825 6.059 8.190 -2.013 0.098 0.447 63 K N -1.363 118.740 120.400 -0.495 0.000 2.077 63 K HA -0.501 3.609 4.320 -0.350 0.000 0.213 63 K C 2.199 178.631 176.600 -0.281 0.000 1.051 63 K CA 3.389 59.477 56.287 -0.332 0.000 0.929 63 K CB -0.056 32.306 32.500 -0.229 0.000 0.715 63 K HN 0.060 7.891 8.250 -0.513 0.111 0.451 64 K N -1.911 118.347 120.400 -0.237 0.000 2.032 64 K HA -0.298 3.948 4.320 -0.123 0.000 0.209 64 K C 0.899 177.382 176.600 -0.195 0.000 1.048 64 K CA 2.697 58.886 56.287 -0.163 0.000 0.927 64 K CB -0.074 32.364 32.500 -0.104 0.000 0.712 64 K HN -0.672 7.433 8.250 -0.243 -0.001 0.441 68 Q N -1.329 118.475 119.800 0.006 0.000 2.339 68 Q HA -0.036 4.333 4.340 0.049 0.000 0.205 68 Q C 0.529 176.600 176.000 0.119 0.000 0.925 68 Q CA 1.425 57.257 55.803 0.048 0.000 0.898 68 Q CB 2.439 31.187 28.738 0.017 0.000 1.013 68 Q HN -0.302 7.859 8.270 -0.044 0.083 0.504 69 L N -0.927 120.401 121.223 0.176 0.000 2.357 69 L HA 0.443 4.948 4.340 0.274 0.000 0.273 69 L C -1.650 175.575 176.870 0.593 0.000 1.080 69 L CA -2.438 52.623 54.840 0.369 0.000 0.803 69 L CB -0.102 42.250 42.059 0.488 0.000 1.174 69 L HN 0.032 8.211 8.230 0.088 0.104 0.443 70 P HA 0.140 4.694 4.420 0.225 0.000 0.285 70 P C -1.398 175.756 177.300 -0.243 0.000 1.259 70 P CA -1.014 62.192 63.100 0.176 0.000 0.794 70 P CB 0.892 32.628 31.700 0.061 0.000 0.940 71 V N 3.484 123.088 119.914 -0.516 0.000 2.304 71 V HA -0.110 2.264 4.120 -3.065 -0.092 0.239 71 V C -0.694 174.975 176.094 -0.708 0.000 1.201 71 V CA -1.016 60.429 62.300 -1.425 0.000 1.254 71 V CB -0.467 30.745 31.823 -1.019 0.000 1.335 71 V HN 0.178 8.286 8.190 -0.137 0.000 0.491 72 T N 9.884 124.118 114.554 -0.535 0.000 2.769 72 T HA -0.239 4.000 4.350 -0.185 0.000 0.353 72 T C -1.088 173.466 174.700 -0.242 0.000 1.081 72 T CA 1.675 63.627 62.100 -0.246 0.000 1.118 72 T CB 0.716 69.519 68.868 -0.110 0.000 1.042 72 T HN 0.535 8.300 8.240 -0.639 0.091 0.541 73 A N -1.033 121.669 122.820 -0.198 0.000 2.452 73 A HA 0.034 4.202 4.320 -0.253 0.000 0.294 73 A C -1.768 175.721 177.584 -0.158 0.000 1.010 73 A CA -0.345 51.572 52.037 -0.201 0.000 0.613 73 A CB 1.214 20.108 19.000 -0.176 0.000 1.363 73 A HN -0.116 7.936 8.150 -0.163 0.000 0.463 74 R N 0.000 120.413 120.500 -0.145 0.000 0.000 74 R HA 0.000 4.279 4.340 -0.101 0.000 0.000 74 R CA 0.000 56.034 56.100 -0.110 0.000 0.000 74 R CB 0.000 30.248 30.300 -0.086 0.000 0.000 74 R HN 0.000 8.178 8.270 -0.153 0.000 0.000