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 1v5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTEE RLKEIEAKYD EIAKDWPKKV KHVLHEEHEL ELTRVQVYTC DATA SEQUENCE DKCEEEGTIW SYHCDECDFD LHAKCALNED TKESGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.333 115.365 115.700 -0.003 0.000 2.590 2 S HA 0.484 4.951 4.470 -0.004 0.000 0.286 2 S C -1.006 173.591 174.600 -0.004 0.000 1.147 2 S CA -0.501 57.697 58.200 -0.004 0.000 0.963 2 S CB 0.625 63.823 63.200 -0.004 0.000 1.124 2 S HN 0.823 9.131 8.310 -0.003 0.000 0.458 3 S N 3.042 118.739 115.700 -0.004 0.000 2.595 3 S HA 0.848 5.316 4.470 -0.004 0.000 0.281 3 S C -0.945 173.652 174.600 -0.005 0.000 1.117 3 S CA -1.234 56.963 58.200 -0.004 0.000 0.873 3 S CB 2.100 65.298 63.200 -0.004 0.000 1.108 3 S HN 0.371 8.679 8.310 -0.004 0.000 0.477 4 G N 0.642 109.439 108.800 -0.005 0.000 2.509 4 G HA2 0.682 4.639 3.960 -0.006 0.000 0.328 4 G HA3 0.682 4.639 3.960 -0.005 0.000 0.328 4 G C -1.704 173.193 174.900 -0.006 0.000 1.194 4 G CA -0.635 44.462 45.100 -0.005 0.000 0.967 4 G HN 0.436 8.723 8.290 -0.005 0.000 0.488 5 S N -1.307 114.389 115.700 -0.006 0.000 2.638 5 S HA 0.452 4.919 4.470 -0.006 0.000 0.274 5 S C -0.598 173.998 174.600 -0.007 0.000 1.157 5 S CA -0.345 57.851 58.200 -0.006 0.000 0.826 5 S CB 2.135 65.331 63.200 -0.007 0.000 1.139 5 S HN 0.252 8.558 8.310 -0.007 0.000 0.474 6 S N 1.284 116.980 115.700 -0.007 0.000 2.713 6 S HA 0.405 4.870 4.470 -0.007 0.000 0.277 6 S C -0.066 174.529 174.600 -0.008 0.000 1.168 6 S CA -0.258 57.938 58.200 -0.007 0.000 0.994 6 S CB 0.715 63.911 63.200 -0.006 0.000 1.054 6 S HN 0.202 8.508 8.310 -0.006 0.000 0.555 7 G N -0.437 108.358 108.800 -0.008 0.000 2.537 7 G HA2 0.310 4.264 3.960 -0.010 0.000 0.308 7 G HA3 0.310 4.264 3.960 -0.010 0.000 0.308 7 G C -1.971 172.923 174.900 -0.009 0.000 1.237 7 G CA -0.331 44.763 45.100 -0.010 0.000 0.968 7 G HN -0.044 8.241 8.290 -0.008 0.000 0.481 8 T N -2.387 112.161 114.554 -0.010 0.000 2.865 8 T HA 0.180 4.524 4.350 -0.009 0.000 0.294 8 T C -0.525 174.168 174.700 -0.011 0.000 1.119 8 T CA -0.935 61.159 62.100 -0.010 0.000 1.007 8 T CB 2.187 71.049 68.868 -0.010 0.000 1.225 8 T HN -0.416 7.817 8.240 -0.011 0.000 0.515 9 E N 0.388 120.581 120.200 -0.011 0.000 2.359 9 E HA -0.022 4.320 4.350 -0.012 0.000 0.255 9 E C -0.482 176.110 176.600 -0.013 0.000 1.191 9 E CA -0.187 56.206 56.400 -0.012 0.000 0.952 9 E CB 0.350 30.044 29.700 -0.011 0.000 1.152 9 E HN 0.107 8.461 8.360 -0.010 0.000 0.496 10 E N -1.707 118.484 120.200 -0.014 0.000 2.868 10 E HA -0.249 4.091 4.350 -0.017 0.000 0.278 10 E C -1.101 175.489 176.600 -0.017 0.000 1.009 10 E CA 1.174 57.564 56.400 -0.016 0.000 0.856 10 E CB -0.615 29.076 29.700 -0.016 0.000 1.428 10 E HN 0.323 8.675 8.360 -0.014 0.000 0.423 11 R N -2.949 117.541 120.500 -0.017 0.000 2.776 11 R HA 0.241 4.570 4.340 -0.019 0.000 0.391 11 R C -0.932 175.353 176.300 -0.024 0.000 1.116 11 R CA -1.425 54.664 56.100 -0.019 0.000 1.056 11 R CB 0.027 30.316 30.300 -0.018 0.000 1.369 11 R HN 0.146 8.380 8.270 -0.017 0.026 0.590 12 L N 0.907 122.115 121.223 -0.025 0.000 2.401 12 L HA 0.058 4.374 4.340 -0.040 0.000 0.283 12 L C -0.046 176.797 176.870 -0.044 0.000 1.151 12 L CA 0.082 54.901 54.840 -0.034 0.000 0.942 12 L CB -1.519 40.527 42.059 -0.021 0.000 1.283 12 L HN -0.266 7.951 8.230 -0.021 0.000 0.442 13 K N 4.479 124.849 120.400 -0.050 0.000 2.172 13 K HA 0.067 4.361 4.320 -0.043 0.000 0.203 13 K C 1.270 177.827 176.600 -0.072 0.000 1.040 13 K CA 1.468 57.725 56.287 -0.050 0.000 0.974 13 K CB 0.954 33.431 32.500 -0.038 0.000 0.857 13 K HN -0.129 8.092 8.250 -0.047 0.000 0.464 14 E N -0.357 119.794 120.200 -0.081 0.000 2.047 14 E HA -0.243 4.053 4.350 -0.089 0.000 0.191 14 E C 1.943 178.441 176.600 -0.169 0.000 0.987 14 E CA 2.694 59.033 56.400 -0.102 0.000 0.799 14 E CB -0.421 29.227 29.700 -0.086 0.000 0.752 14 E HN 0.282 8.601 8.360 -0.069 0.000 0.449 15 I N -1.839 118.612 120.570 -0.199 0.000 2.087 15 I HA -0.454 3.480 4.170 -0.393 0.000 0.240 15 I C 2.365 178.144 176.117 -0.564 0.000 1.054 15 I CA 2.967 64.048 61.300 -0.366 0.000 1.311 15 I CB -0.922 36.920 38.000 -0.263 0.000 1.024 15 I HN 0.025 8.149 8.210 -0.143 0.000 0.402 16 E N -1.074 118.945 120.200 -0.303 0.000 2.065 16 E HA -0.455 3.858 4.350 -0.061 0.000 0.201 16 E C 2.111 178.602 176.600 -0.181 0.000 1.016 16 E CA 3.291 59.588 56.400 -0.172 0.000 0.818 16 E CB -0.576 29.092 29.700 -0.054 0.000 0.749 16 E HN 0.108 8.357 8.360 -0.185 0.000 0.453 17 A N -1.358 121.369 122.820 -0.155 0.000 1.927 17 A HA -0.310 3.977 4.320 -0.056 0.000 0.220 17 A C 2.116 179.622 177.584 -0.130 0.000 1.185 17 A CA 3.085 55.059 52.037 -0.106 0.000 0.639 17 A CB -1.147 17.799 19.000 -0.091 0.000 0.820 17 A HN -0.356 7.706 8.150 -0.148 -0.002 0.451 18 K N -1.552 118.699 120.400 -0.248 0.000 1.991 18 K HA -0.306 3.931 4.320 -0.139 0.000 0.212 18 K C 2.823 179.351 176.600 -0.120 0.000 1.049 18 K CA 2.904 59.050 56.287 -0.235 0.000 0.932 18 K CB -0.442 31.836 32.500 -0.369 0.000 0.717 18 K HN -0.438 7.518 8.250 -0.318 0.103 0.441 19 Y N -2.016 118.257 120.300 -0.044 0.000 2.081 19 Y HA -0.385 4.178 4.550 0.021 0.000 0.280 19 Y C 2.958 178.915 175.900 0.096 0.000 1.163 19 Y CA 1.264 59.356 58.100 -0.012 0.000 1.135 19 Y CB -1.135 37.198 38.460 -0.211 0.000 0.970 19 Y HN -0.653 7.172 8.280 -0.758 0.000 0.498 20 D N -2.407 118.120 120.400 0.212 0.000 2.149 20 D HA -0.387 4.437 4.640 0.306 0.000 0.194 20 D C 1.183 177.500 176.300 0.029 0.000 1.001 20 D CA 3.634 57.733 54.000 0.166 0.000 0.849 20 D CB -0.767 40.084 40.800 0.086 0.000 0.939 20 D HN -0.211 8.239 8.370 0.133 0.000 0.449 21 E N -2.115 118.082 120.200 -0.004 0.000 2.160 21 E HA -0.273 4.045 4.350 -0.053 0.000 0.195 21 E C 2.612 179.139 176.600 -0.122 0.000 0.991 21 E CA 2.172 58.541 56.400 -0.052 0.000 0.810 21 E CB 0.096 29.774 29.700 -0.037 0.000 0.742 21 E HN -0.616 7.650 8.360 0.006 0.098 0.466 22 I N -1.417 119.071 120.570 -0.138 0.000 2.500 22 I HA -0.231 3.800 4.170 -0.232 0.000 0.252 22 I C 0.444 175.959 176.117 -1.003 0.000 1.142 22 I CA 2.340 63.439 61.300 -0.334 0.000 1.451 22 I CB 0.472 38.384 38.000 -0.146 0.000 1.093 22 I HN -0.097 7.946 8.210 -0.019 0.157 0.430 23 A N -3.703 118.550 122.820 -0.945 0.000 2.842 23 A HA 0.181 2.784 4.320 -2.863 0.000 0.298 23 A C 0.009 177.272 177.584 -0.534 0.000 1.293 23 A CA -0.982 50.210 52.037 -1.408 0.000 0.959 23 A CB -0.818 17.393 19.000 -1.316 0.000 1.119 23 A HN -0.537 7.284 8.150 -0.378 0.102 0.564 24 K N -0.849 119.336 120.400 -0.359 0.000 2.057 24 K HA -0.191 4.081 4.320 -0.081 0.000 0.206 24 K C 0.777 177.349 176.600 -0.047 0.000 1.050 24 K CA 2.364 58.573 56.287 -0.129 0.000 0.935 24 K CB 0.130 32.579 32.500 -0.085 0.000 0.715 24 K HN -0.469 7.440 8.250 -0.430 0.083 0.439 25 D N -4.146 116.249 120.400 -0.010 0.000 2.277 25 D HA 0.068 4.758 4.640 0.082 0.000 0.209 25 D C -0.312 176.133 176.300 0.242 0.000 0.970 25 D CA 0.420 54.495 54.000 0.124 0.000 0.874 25 D CB 0.449 41.347 40.800 0.163 0.000 0.982 25 D HN 0.020 8.334 8.370 -0.093 0.000 0.504 26 W N 0.119 121.370 121.300 -0.082 0.000 2.435 26 W HA -0.069 4.563 4.660 -0.046 0.000 0.337 26 W C -1.087 175.399 176.519 -0.055 0.000 1.300 26 W CA -2.652 54.630 57.345 -0.104 0.000 1.298 26 W CB -1.463 27.817 29.460 -0.299 0.000 1.217 26 W HN -0.308 8.028 8.180 0.259 0.000 0.565 27 P HA 0.119 4.617 4.420 0.131 0.000 0.272 27 P C 0.136 177.562 177.300 0.211 0.000 1.230 27 P CA -0.870 62.331 63.100 0.168 0.000 0.788 27 P CB 1.058 32.832 31.700 0.123 0.000 0.949 28 K N -0.367 120.132 120.400 0.165 0.000 2.116 28 K HA -0.134 4.289 4.320 0.171 0.000 0.203 28 K C -0.193 176.550 176.600 0.237 0.000 1.052 28 K CA 1.640 58.033 56.287 0.177 0.000 0.952 28 K CB 0.081 32.657 32.500 0.127 0.000 0.729 28 K HN 0.343 8.671 8.250 0.129 0.000 0.446 29 K N -1.839 118.669 120.400 0.180 0.000 2.413 29 K HA 0.598 5.271 4.320 0.188 -0.240 0.257 29 K C -0.620 176.003 176.600 0.039 0.000 0.946 29 K CA -1.803 54.566 56.287 0.137 0.000 0.823 29 K CB 1.487 34.043 32.500 0.093 0.000 1.109 29 K HN -0.686 7.648 8.250 0.141 0.000 0.427 30 V N 3.747 123.594 119.914 -0.111 0.000 2.630 30 V HA 0.162 4.180 4.120 -0.170 0.000 0.305 30 V C -2.157 173.850 176.094 -0.145 0.000 1.046 30 V CA -2.180 59.949 62.300 -0.285 0.000 0.934 30 V CB 3.500 34.798 31.823 -0.874 0.000 1.003 30 V HN 0.226 8.364 8.190 -0.086 0.000 0.451 31 K N 6.910 127.256 120.400 -0.090 0.000 2.360 31 K HA 0.141 4.474 4.320 0.022 0.000 0.235 31 K C -0.993 175.609 176.600 0.004 0.000 1.077 31 K CA -1.773 54.503 56.287 -0.017 0.000 1.035 31 K CB -1.117 31.372 32.500 -0.020 0.000 1.623 31 K HN 0.203 8.388 8.250 -0.108 0.000 0.462 32 H N 5.476 124.524 119.070 -0.037 0.000 2.730 32 H HA -0.070 4.467 4.556 -0.031 0.000 0.376 32 H C 0.013 175.353 175.328 0.020 0.000 1.299 32 H CA 0.542 56.596 56.048 0.010 0.000 1.447 32 H CB 2.396 32.232 29.762 0.123 0.000 1.493 32 H HN -0.229 8.151 8.280 0.165 0.000 0.619 33 V N 1.876 121.511 119.914 -0.466 0.000 2.426 33 V HA -0.147 3.882 4.120 -0.151 0.000 0.242 33 V C 1.782 177.838 176.094 -0.065 0.000 1.036 33 V CA 2.364 64.519 62.300 -0.243 0.000 1.044 33 V CB 0.408 32.059 31.823 -0.287 0.000 0.688 33 V HN 0.514 7.903 8.190 -1.336 0.000 0.462 34 L N -2.828 118.464 121.223 0.116 0.000 2.191 34 L HA -0.229 4.136 4.340 0.043 0.000 0.212 34 L C 1.074 177.950 176.870 0.011 0.000 1.103 34 L CA 2.243 57.187 54.840 0.173 0.000 0.769 34 L CB -0.283 42.013 42.059 0.396 0.000 0.908 34 L HN -0.712 7.521 8.230 0.005 0.000 0.438 35 H N -3.452 115.620 119.070 0.004 0.000 2.512 35 H HA 0.395 4.818 4.556 -0.384 -0.098 0.276 35 H C 0.262 175.513 175.328 -0.128 0.000 1.126 35 H CA -2.010 53.908 56.048 -0.217 0.000 1.060 35 H CB 0.140 29.778 29.762 -0.206 0.000 1.646 35 H HN -0.604 7.945 8.280 0.494 0.027 0.571 36 E N -0.139 120.011 120.200 -0.083 0.000 2.197 36 E HA -0.451 4.023 4.350 -0.032 -0.143 0.205 36 E C 1.589 178.073 176.600 -0.193 0.000 1.029 36 E CA 3.160 59.500 56.400 -0.100 0.000 0.828 36 E CB -0.685 28.951 29.700 -0.106 0.000 0.737 36 E HN -0.602 7.541 8.360 -0.056 0.184 0.464 37 E N 0.202 120.161 120.200 -0.402 0.000 2.172 37 E HA -0.296 3.836 4.350 -0.364 0.000 0.213 37 E C 0.442 176.748 176.600 -0.491 0.000 1.051 37 E CA 2.685 58.722 56.400 -0.605 0.000 0.860 37 E CB 0.050 29.093 29.700 -1.094 0.000 0.755 37 E HN 0.394 8.480 8.360 -0.428 0.018 0.462 38 H N -4.537 114.482 119.070 -0.086 0.000 2.946 38 H HA 0.206 4.767 4.556 0.008 0.000 0.365 38 H C -1.400 173.996 175.328 0.114 0.000 1.197 38 H CA -2.329 53.738 56.048 0.031 0.000 1.131 38 H CB 3.513 33.312 29.762 0.062 0.000 1.849 38 H HN -0.118 7.864 8.280 -0.494 0.002 0.555 39 E N 2.116 122.443 120.200 0.212 0.000 2.130 39 E HA 0.238 4.765 4.350 0.114 -0.109 0.284 39 E C -0.718 175.967 176.600 0.140 0.000 1.018 39 E CA -0.757 55.721 56.400 0.132 0.000 0.817 39 E CB 0.092 29.837 29.700 0.074 0.000 1.078 39 E HN 0.148 8.630 8.360 0.204 0.000 0.396 40 L N 3.630 124.925 121.223 0.120 0.000 2.473 40 L HA -0.230 4.181 4.340 0.120 0.000 0.280 40 L C -0.215 176.777 176.870 0.203 0.000 1.266 40 L CA 0.721 55.638 54.840 0.128 0.000 0.824 40 L CB -0.049 42.066 42.059 0.094 0.000 1.091 40 L HN -0.099 8.192 8.230 0.102 0.000 0.534 41 E N -0.523 119.827 120.200 0.250 0.000 2.267 41 E HA 0.364 5.112 4.350 0.292 -0.223 0.248 41 E C -0.342 176.409 176.600 0.253 0.000 0.899 41 E CA -2.174 54.383 56.400 0.261 0.000 0.764 41 E CB 2.147 31.945 29.700 0.163 0.000 1.227 41 E HN 0.336 8.685 8.360 0.191 0.125 0.421 42 L N 9.640 130.998 121.223 0.225 0.000 2.878 42 L HA -0.280 3.754 4.340 -0.509 0.000 0.285 42 L C -1.272 175.664 176.870 0.111 0.000 1.090 42 L CA 1.352 56.100 54.840 -0.153 0.000 1.030 42 L CB -0.218 41.661 42.059 -0.300 0.000 1.431 42 L HN 0.068 8.556 8.230 0.430 0.000 0.456 43 T N 7.891 122.490 114.554 0.076 0.000 2.823 43 T HA 0.115 4.519 4.350 0.090 0.000 0.279 43 T C -1.144 173.544 174.700 -0.019 0.000 0.998 43 T CA -0.781 61.353 62.100 0.057 0.000 0.994 43 T CB 1.779 70.663 68.868 0.027 0.000 0.960 43 T HN 0.611 8.740 8.240 -0.004 0.108 0.448 44 R N 5.376 125.818 120.500 -0.098 0.000 2.458 44 R HA -0.073 4.020 4.340 -0.411 0.000 0.303 44 R C -1.143 175.017 176.300 -0.234 0.000 1.013 44 R CA 0.346 56.279 56.100 -0.277 0.000 1.026 44 R CB -0.137 29.973 30.300 -0.317 0.000 0.948 44 R HN 0.258 8.493 8.270 -0.059 0.000 0.417 45 V N 2.823 122.589 119.914 -0.246 0.000 2.733 45 V HA 0.201 4.222 4.120 -0.165 0.000 0.306 45 V C -0.577 175.451 176.094 -0.110 0.000 1.084 45 V CA -0.873 61.321 62.300 -0.176 0.000 0.905 45 V CB 4.212 35.902 31.823 -0.222 0.000 1.010 45 V HN -0.022 7.997 8.190 -0.285 0.000 0.424 46 Q N 6.418 126.170 119.800 -0.081 0.000 2.020 46 Q HA -0.180 4.094 4.340 -0.111 0.000 0.202 46 Q C -0.476 175.535 176.000 0.018 0.000 0.982 46 Q CA 3.099 58.867 55.803 -0.059 0.000 0.838 46 Q CB 0.635 29.343 28.738 -0.049 0.000 0.899 46 Q HN 0.434 8.653 8.270 -0.086 0.000 0.423 47 V N -4.780 115.177 119.914 0.072 0.000 2.969 47 V HA 0.542 4.937 4.120 0.104 -0.212 0.304 47 V C -1.238 174.970 176.094 0.191 0.000 1.192 47 V CA -1.402 60.957 62.300 0.099 0.000 0.962 47 V CB 2.883 34.713 31.823 0.012 0.000 1.045 47 V HN -0.640 7.579 8.190 0.049 0.000 0.428 48 Y N 1.835 122.094 120.300 -0.069 0.000 2.853 48 Y HA 0.349 4.857 4.550 -0.070 0.000 0.326 48 Y C -2.366 173.481 175.900 -0.089 0.000 1.384 48 Y CA -1.305 56.742 58.100 -0.088 0.000 1.077 48 Y CB 1.093 39.479 38.460 -0.123 0.000 1.395 48 Y HN -0.185 7.970 8.280 -0.208 0.000 0.451 49 T N 2.039 116.563 114.554 -0.050 0.000 2.892 49 T HA 0.254 4.633 4.350 -0.241 -0.173 0.311 49 T C -1.159 173.490 174.700 -0.085 0.000 1.033 49 T CA -0.542 61.480 62.100 -0.130 0.000 0.991 49 T CB 0.450 69.294 68.868 -0.039 0.000 0.981 49 T HN -0.120 8.213 8.240 0.155 0.000 0.457 50 C N 8.033 127.210 119.300 -0.205 0.000 2.633 50 C HA -0.313 4.072 4.460 -0.126 0.000 0.415 50 C C -0.511 174.451 174.990 -0.048 0.000 1.393 50 C CA 0.460 59.400 59.018 -0.131 0.000 1.700 50 C CB 1.070 28.772 27.740 -0.063 0.000 2.541 50 C HN 0.684 8.607 8.230 -0.330 0.108 0.603 51 D N 7.252 127.595 120.400 -0.096 0.000 2.538 51 D HA 0.092 4.763 4.640 0.051 0.000 0.234 51 D C -0.389 175.971 176.300 0.101 0.000 1.191 51 D CA 0.652 54.667 54.000 0.024 0.000 0.828 51 D CB -0.586 40.279 40.800 0.109 0.000 0.981 51 D HN 0.130 8.353 8.370 -0.244 0.000 0.490 52 K N -1.954 118.494 120.400 0.080 0.000 2.509 52 K HA 0.201 4.642 4.320 0.201 0.000 0.205 52 K C 0.661 177.334 176.600 0.122 0.000 1.336 52 K CA 1.140 57.518 56.287 0.151 0.000 0.912 52 K CB 1.398 34.009 32.500 0.185 0.000 1.568 52 K HN -0.375 7.796 8.250 0.050 0.109 0.475 53 C N -3.366 116.001 119.300 0.111 0.000 2.906 53 C HA 0.403 4.902 4.460 0.066 0.000 0.274 53 C C -0.008 175.017 174.990 0.058 0.000 1.257 53 C CA -1.469 57.595 59.018 0.077 0.000 1.695 53 C CB -0.473 27.302 27.740 0.058 0.000 1.958 53 C HN -0.292 8.018 8.230 0.134 0.000 0.619 54 E N -1.377 118.862 120.200 0.064 0.000 2.358 54 E HA -0.418 4.080 4.350 0.034 -0.128 0.246 54 E C -1.379 175.242 176.600 0.034 0.000 1.127 54 E CA 0.926 57.350 56.400 0.040 0.000 0.726 54 E CB -2.376 27.342 29.700 0.031 0.000 1.272 54 E HN 0.150 8.494 8.360 0.075 0.061 0.390 55 E N -1.842 118.401 120.200 0.071 0.000 2.449 55 E HA 0.328 4.689 4.350 0.019 0.000 0.254 55 E C -2.100 174.524 176.600 0.041 0.000 0.907 55 E CA -1.592 54.857 56.400 0.082 0.000 0.840 55 E CB 3.551 33.298 29.700 0.079 0.000 1.459 55 E HN -0.511 7.912 8.360 0.105 0.000 0.407 56 E N -0.304 119.897 120.200 0.002 0.000 2.241 56 E HA 0.318 4.491 4.350 -0.549 -0.153 0.263 56 E C -1.352 175.143 176.600 -0.176 0.000 0.882 56 E CA -1.462 54.784 56.400 -0.257 0.000 0.769 56 E CB 1.713 31.306 29.700 -0.177 0.000 1.185 56 E HN 0.151 8.528 8.360 0.029 0.000 0.415 57 G N 3.197 111.511 108.800 -0.809 0.000 2.535 57 G HA2 0.256 4.389 3.960 0.289 0.000 0.303 57 G HA3 0.256 4.121 3.960 -0.159 0.000 0.303 57 G C -1.805 173.115 174.900 0.033 0.000 1.237 57 G CA -1.168 43.822 45.100 -0.183 0.000 0.986 57 G HN 0.239 7.261 8.290 -2.113 0.000 0.494 58 T N -3.205 111.507 114.554 0.264 0.000 2.982 58 T HA 0.339 4.957 4.350 0.130 -0.191 0.321 58 T C 0.002 174.721 174.700 0.031 0.000 1.229 58 T CA -1.358 60.820 62.100 0.129 0.000 1.044 58 T CB 3.322 72.213 68.868 0.038 0.000 1.184 58 T HN -0.249 8.208 8.240 0.362 0.000 0.477 59 I N -0.736 119.711 120.570 -0.205 0.000 6.220 59 I HA -0.432 3.365 4.170 -0.667 -0.027 0.127 59 I C -1.274 174.405 176.117 -0.730 0.000 1.787 59 I CA 1.285 62.196 61.300 -0.649 0.000 2.227 59 I CB -2.471 34.854 38.000 -1.125 0.000 3.387 59 I HN 0.425 8.544 8.210 -0.152 0.000 0.224 60 W N -4.005 117.266 121.300 -0.047 0.000 4.294 60 W HA -0.080 4.520 4.660 -0.099 0.000 0.266 60 W C -2.422 174.030 176.519 -0.112 0.000 1.296 60 W CA -0.470 56.861 57.345 -0.023 0.000 1.302 60 W CB 3.142 32.717 29.460 0.191 0.000 1.188 60 W HN -0.753 7.425 8.180 0.076 0.048 0.519 61 S N 0.789 116.480 115.700 -0.015 0.000 2.582 61 S HA 0.409 4.842 4.470 -0.380 -0.191 0.296 61 S C -1.251 173.160 174.600 -0.315 0.000 1.118 61 S CA -0.049 57.848 58.200 -0.504 0.000 0.947 61 S CB 1.457 63.770 63.200 -1.479 0.000 1.131 61 S HN 0.282 8.693 8.310 0.168 0.000 0.453 62 Y N 8.295 128.487 120.300 -0.181 0.000 2.680 62 Y HA -0.087 4.453 4.550 -0.018 0.000 0.356 62 Y C -1.080 174.738 175.900 -0.136 0.000 1.122 62 Y CA 1.391 59.427 58.100 -0.107 0.000 1.509 62 Y CB -0.797 37.596 38.460 -0.112 0.000 1.245 62 Y HN 0.195 8.323 8.280 -0.091 0.097 0.513 63 H N 5.873 124.927 119.070 -0.027 0.000 2.479 63 H HA 0.436 5.190 4.556 -0.115 -0.267 0.335 63 H C -1.195 174.150 175.328 0.028 0.000 1.142 63 H CA -1.591 54.422 56.048 -0.058 0.000 1.234 63 H CB 3.460 33.168 29.762 -0.091 0.000 1.503 63 H HN -0.256 8.115 8.280 0.152 0.000 0.510 64 C N 6.817 125.685 119.300 -0.721 0.000 2.319 64 C HA 0.270 4.651 4.460 -0.130 0.000 0.323 64 C C -0.794 173.926 174.990 -0.450 0.000 1.277 64 C CA -1.222 57.577 59.018 -0.365 0.000 1.517 64 C CB 1.683 29.346 27.740 -0.128 0.000 2.206 64 C HN 0.247 7.871 8.230 -1.122 -0.067 0.486 65 D N 8.065 128.394 120.400 -0.119 0.000 2.494 65 D HA -0.014 4.670 4.640 0.074 0.000 0.249 65 D C -0.587 175.712 176.300 -0.003 0.000 1.223 65 D CA 1.171 55.177 54.000 0.010 0.000 0.865 65 D CB -0.966 39.879 40.800 0.074 0.000 0.974 65 D HN 0.502 8.850 8.370 -0.038 0.000 0.491 66 E N -2.855 117.333 120.200 -0.019 0.000 2.502 66 E HA 0.067 4.410 4.350 -0.012 0.000 0.206 66 E C -0.189 176.454 176.600 0.073 0.000 0.821 66 E CA 0.690 57.090 56.400 -0.000 0.000 1.354 66 E CB 1.942 31.585 29.700 -0.095 0.000 1.336 66 E HN -0.430 7.755 8.360 -0.057 0.141 0.675 67 C N -2.044 117.328 119.300 0.120 0.000 3.730 67 C HA 0.468 5.011 4.460 0.138 0.000 0.397 67 C C -0.616 174.423 174.990 0.082 0.000 1.468 67 C CA -1.072 58.045 59.018 0.165 0.000 1.931 67 C CB 2.369 30.340 27.740 0.385 0.000 2.773 67 C HN -0.413 7.865 8.230 0.079 0.000 0.692 68 D N -1.374 118.986 120.400 -0.066 0.000 2.767 68 D HA -0.315 4.136 4.640 -0.482 -0.100 0.239 68 D C -1.838 174.459 176.300 -0.006 0.000 1.103 68 D CA 0.855 54.807 54.000 -0.079 0.000 0.710 68 D CB -2.385 38.517 40.800 0.170 0.000 1.084 68 D HN 0.212 8.402 8.370 -0.150 0.091 0.435 69 F N 0.745 120.459 119.950 -0.393 0.000 2.405 69 F HA 0.080 4.474 4.527 -0.222 0.000 0.355 69 F C -1.778 173.875 175.800 -0.245 0.000 1.121 69 F CA -1.249 56.522 58.000 -0.383 0.000 1.112 69 F CB 1.582 40.043 39.000 -0.898 0.000 1.126 69 F HN -0.681 7.460 8.300 -0.265 0.000 0.481 70 D N 7.311 127.397 120.400 -0.523 0.000 2.185 70 D HA 0.461 5.151 4.640 -0.316 -0.240 0.247 70 D C -1.296 174.624 176.300 -0.634 0.000 1.027 70 D CA -0.538 53.200 54.000 -0.437 0.000 0.861 70 D CB 2.689 43.347 40.800 -0.236 0.000 1.202 70 D HN 0.188 8.268 8.370 -0.484 0.000 0.453 71 L N -1.988 118.997 121.223 -0.396 0.000 2.510 71 L HA 0.263 4.421 4.340 -0.303 0.000 0.252 71 L C -1.423 175.449 176.870 0.003 0.000 1.091 71 L CA -1.460 53.222 54.840 -0.263 0.000 0.888 71 L CB 4.804 46.642 42.059 -0.369 0.000 1.507 71 L HN 0.136 8.247 8.230 -0.325 -0.076 0.407 72 H N -0.988 118.170 119.070 0.147 0.000 2.482 72 H HA 0.518 5.268 4.556 0.324 0.000 0.344 72 H C 1.003 176.403 175.328 0.120 0.000 1.151 72 H CA -0.835 55.321 56.048 0.180 0.000 1.300 72 H CB 1.956 31.770 29.762 0.087 0.000 1.494 72 H HN 0.378 8.738 8.280 0.134 0.000 0.542 73 A N 5.228 128.109 122.820 0.102 0.000 1.908 73 A HA -0.413 3.823 4.320 -0.139 0.000 0.218 73 A C 0.999 178.362 177.584 -0.368 0.000 1.181 73 A CA 4.445 56.286 52.037 -0.326 0.000 0.627 73 A CB -0.356 17.991 19.000 -1.088 0.000 0.818 73 A HN 0.897 9.177 8.150 0.216 0.000 0.445 74 K N -3.335 116.890 120.400 -0.293 0.000 2.044 74 K HA -0.284 3.828 4.320 -0.346 0.000 0.204 74 K C 1.004 177.556 176.600 -0.080 0.000 1.049 74 K CA 3.041 59.189 56.287 -0.232 0.000 0.945 74 K CB -1.106 31.294 32.500 -0.168 0.000 0.724 74 K HN -0.078 8.059 8.250 -0.189 0.000 0.440 75 C N -1.192 118.124 119.300 0.027 0.000 2.398 75 C HA -0.234 4.265 4.460 0.065 0.000 0.276 75 C C 1.774 176.833 174.990 0.116 0.000 1.222 75 C CA 3.198 62.275 59.018 0.097 0.000 1.746 75 C CB -2.083 25.767 27.740 0.182 0.000 2.039 75 C HN -0.091 8.178 8.230 0.066 0.000 0.470 76 A N -2.025 120.845 122.820 0.084 0.000 1.873 76 A HA -0.237 4.204 4.320 0.201 0.000 0.215 76 A C 1.715 179.232 177.584 -0.111 0.000 1.186 76 A CA 2.467 54.484 52.037 -0.033 0.000 0.616 76 A CB -0.100 18.604 19.000 -0.494 0.000 0.823 76 A HN -0.354 7.866 8.150 0.116 0.000 0.442 77 L N -2.490 118.659 121.223 -0.123 0.000 1.990 77 L HA -0.330 3.930 4.340 -0.133 0.000 0.213 77 L C 1.351 178.168 176.870 -0.089 0.000 1.072 77 L CA 2.241 57.004 54.840 -0.130 0.000 0.755 77 L CB 0.072 42.019 42.059 -0.187 0.000 0.889 77 L HN -0.703 7.466 8.230 -0.102 0.000 0.432 78 N N -2.828 115.830 118.700 -0.070 0.000 2.381 78 N HA -0.129 4.579 4.740 -0.054 0.000 0.254 78 N C -0.974 174.502 175.510 -0.057 0.000 1.264 78 N CA -0.044 52.974 53.050 -0.053 0.000 0.942 78 N CB 1.098 39.560 38.487 -0.041 0.000 1.190 78 N HN -0.435 7.903 8.380 -0.071 0.000 0.495 79 E N -2.990 117.173 120.200 -0.061 0.000 2.476 79 E HA 0.025 4.301 4.350 -0.124 0.000 0.193 79 E C -0.052 176.502 176.600 -0.077 0.000 0.966 79 E CA 1.169 57.516 56.400 -0.087 0.000 1.114 79 E CB 0.953 30.606 29.700 -0.078 0.000 1.151 79 E HN 0.169 8.499 8.360 -0.050 0.000 0.487 80 D N -0.112 120.257 120.400 -0.052 0.000 2.404 80 D HA 0.175 4.791 4.640 -0.039 0.000 0.267 80 D C -1.523 174.761 176.300 -0.026 0.000 1.194 80 D CA 0.094 54.071 54.000 -0.039 0.000 0.910 80 D CB 0.102 40.879 40.800 -0.037 0.000 1.090 80 D HN -0.139 8.203 8.370 -0.047 0.000 0.511 81 T N 2.475 117.017 114.554 -0.019 0.000 3.448 81 T HA 0.364 4.705 4.350 -0.015 0.000 0.271 81 T C -0.246 174.449 174.700 -0.008 0.000 1.002 81 T CA -0.948 61.144 62.100 -0.014 0.000 0.995 81 T CB 0.128 68.986 68.868 -0.017 0.000 1.153 81 T HN 0.197 8.427 8.240 -0.017 0.000 0.510 82 K N 0.622 121.019 120.400 -0.005 0.000 2.172 82 K HA 0.083 4.404 4.320 0.001 0.000 0.203 82 K C 0.709 177.307 176.600 -0.002 0.000 1.040 82 K CA 1.575 57.862 56.287 -0.000 0.000 0.974 82 K CB 0.528 33.031 32.500 0.005 0.000 0.857 82 K HN 0.144 8.389 8.250 -0.008 0.000 0.464 83 E N -2.399 117.799 120.200 -0.004 0.000 3.441 83 E HA 0.205 4.553 4.350 -0.004 0.000 0.195 83 E C -0.516 176.081 176.600 -0.006 0.000 1.172 83 E CA 0.096 56.493 56.400 -0.004 0.000 1.457 83 E CB 0.744 30.443 29.700 -0.003 0.000 1.388 83 E HN -0.056 8.300 8.360 -0.006 0.000 0.551 84 S N -0.194 115.502 115.700 -0.008 0.000 2.738 84 S HA 0.235 4.700 4.470 -0.008 0.000 0.284 84 S C -1.424 173.169 174.600 -0.012 0.000 1.146 84 S CA -0.697 57.498 58.200 -0.009 0.000 0.997 84 S CB 1.669 64.863 63.200 -0.010 0.000 1.081 84 S HN -0.278 8.027 8.310 -0.008 0.000 0.553 85 G N -1.343 107.449 108.800 -0.012 0.000 3.021 85 G HA2 0.287 4.382 3.960 -0.017 0.000 0.290 85 G HA3 0.287 4.239 3.960 -0.013 0.000 0.290 85 G C -2.655 172.236 174.900 -0.015 0.000 1.291 85 G CA -0.716 44.376 45.100 -0.014 0.000 0.834 85 G HN -0.199 8.084 8.290 -0.011 0.000 0.564 86 P HA 0.131 4.541 4.420 -0.017 0.000 0.269 86 P C -1.409 175.884 177.300 -0.012 0.000 1.252 86 P CA 0.122 63.213 63.100 -0.015 0.000 0.780 86 P CB -0.090 31.601 31.700 -0.015 0.000 0.829 87 S N 2.291 117.984 115.700 -0.012 0.000 2.546 87 S HA 0.231 4.695 4.470 -0.009 0.000 0.272 87 S C -1.142 173.452 174.600 -0.009 0.000 1.140 87 S CA -0.428 57.766 58.200 -0.009 0.000 0.920 87 S CB 1.998 65.192 63.200 -0.009 0.000 1.083 87 S HN 0.098 8.400 8.310 -0.013 0.000 0.476 88 S N 3.842 119.537 115.700 -0.008 0.000 2.530 88 S HA 0.361 4.825 4.470 -0.009 0.000 0.322 88 S C 0.125 174.721 174.600 -0.007 0.000 1.085 88 S CA -0.314 57.881 58.200 -0.008 0.000 1.096 88 S CB 0.291 63.487 63.200 -0.008 0.000 0.988 88 S HN 0.325 8.631 8.310 -0.007 0.000 0.466 89 G N 0.000 108.796 108.800 -0.007 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 89 G HN 0.000 8.285 8.290 -0.008 0.000 0.925