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 1wen_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDMP VDPNEPTYCL CHQVSYGEMI GCDNPDCSIE WFHFACVGLT DATA SEQUENCE TKPRGKWFCP RCSQESGPSS G 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 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N -0.325 115.374 115.700 -0.002 0.000 2.603 2 S HA 0.194 4.663 4.470 -0.002 0.000 0.274 2 S C -1.390 173.209 174.600 -0.002 0.000 1.168 2 S CA -0.156 58.042 58.200 -0.002 0.000 0.963 2 S CB 2.352 65.551 63.200 -0.002 0.000 1.078 2 S HN -0.108 8.201 8.310 -0.002 0.000 0.477 3 S N 2.344 118.042 115.700 -0.002 0.000 2.592 3 S HA 0.092 4.560 4.470 -0.003 0.000 0.271 3 S C 1.374 175.973 174.600 -0.003 0.000 1.326 3 S CA -0.351 57.848 58.200 -0.003 0.000 1.024 3 S CB 0.811 64.010 63.200 -0.002 0.000 0.921 3 S HN 0.091 8.399 8.310 -0.002 0.000 0.527 4 G N 2.852 111.650 108.800 -0.004 0.000 3.628 4 G HA2 0.086 4.043 3.960 -0.004 0.000 0.328 4 G HA3 0.086 4.043 3.960 -0.005 0.000 0.328 4 G C -0.944 173.953 174.900 -0.005 0.000 1.200 4 G CA -0.857 44.240 45.100 -0.004 0.000 1.364 4 G HN 0.211 8.499 8.290 -0.004 0.000 0.503 5 S N 3.510 119.207 115.700 -0.004 0.000 3.116 5 S HA -0.230 4.238 4.470 -0.004 0.000 0.367 5 S C 0.136 174.732 174.600 -0.006 0.000 1.202 5 S CA 0.962 59.159 58.200 -0.004 0.000 1.018 5 S CB 0.598 63.796 63.200 -0.003 0.000 0.726 5 S HN -0.220 8.088 8.310 -0.003 0.000 0.506 6 S N 6.837 122.534 115.700 -0.006 0.000 2.362 6 S HA -0.077 4.387 4.470 -0.009 0.000 0.221 6 S C 2.044 176.638 174.600 -0.009 0.000 1.032 6 S CA 2.254 60.449 58.200 -0.008 0.000 0.973 6 S CB 0.585 63.780 63.200 -0.008 0.000 0.849 6 S HN 0.181 8.488 8.310 -0.006 0.000 0.465 7 G N 2.334 111.130 108.800 -0.007 0.000 2.838 7 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.215 7 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.215 7 G C -0.062 174.833 174.900 -0.009 0.000 1.327 7 G CA 0.839 45.935 45.100 -0.007 0.000 0.802 7 G HN 0.270 8.556 8.290 -0.006 0.000 0.658 8 D N -0.299 120.097 120.400 -0.007 0.000 2.990 8 D HA 0.140 4.773 4.640 -0.012 0.000 0.227 8 D C -0.845 175.452 176.300 -0.004 0.000 1.249 8 D CA -0.362 53.633 54.000 -0.007 0.000 0.891 8 D CB 1.530 42.327 40.800 -0.005 0.000 1.647 8 D HN -0.287 8.080 8.370 -0.005 0.000 0.530 9 M N 3.042 122.639 119.600 -0.005 0.000 2.472 9 M HA 0.466 4.946 4.480 -0.000 0.000 0.331 9 M C -1.838 174.464 176.300 0.003 0.000 1.170 9 M CA -3.331 51.968 55.300 -0.002 0.000 1.009 9 M CB 0.187 32.785 32.600 -0.003 0.000 1.672 9 M HN -0.289 7.996 8.290 -0.009 0.000 0.453 10 P HA 0.162 4.591 4.420 0.016 0.000 0.274 10 P C -0.928 176.381 177.300 0.016 0.000 1.260 10 P CA -0.735 62.372 63.100 0.012 0.000 0.793 10 P CB 0.501 32.206 31.700 0.008 0.000 1.048 11 V N -3.565 116.363 119.914 0.023 0.000 3.803 11 V HA -0.192 3.952 4.120 0.041 0.000 0.300 11 V C -0.780 175.326 176.094 0.021 0.000 1.111 11 V CA 0.979 63.298 62.300 0.032 0.000 1.189 11 V CB 0.273 32.119 31.823 0.037 0.000 1.118 11 V HN 0.036 8.240 8.190 0.024 0.000 0.486 12 D N -2.892 117.523 120.400 0.025 0.000 2.654 12 D HA 0.274 4.920 4.640 0.010 0.000 0.231 12 D C -1.530 174.781 176.300 0.019 0.000 1.239 12 D CA -1.050 52.960 54.000 0.017 0.000 0.790 12 D CB 0.994 41.803 40.800 0.015 0.000 1.480 12 D HN -0.291 8.102 8.370 0.037 0.000 0.442 13 P HA -0.071 4.353 4.420 0.006 0.000 0.239 13 P C -0.373 176.934 177.300 0.012 0.000 1.184 13 P CA 0.368 63.473 63.100 0.008 0.000 0.760 13 P CB 0.624 32.324 31.700 0.001 0.000 0.884 14 N N -0.424 118.286 118.700 0.017 0.000 2.049 14 N HA -0.264 4.483 4.740 0.012 0.000 0.198 14 N C -0.202 175.322 175.510 0.024 0.000 1.030 14 N CA 1.805 54.866 53.050 0.018 0.000 0.870 14 N CB 0.355 38.855 38.487 0.021 0.000 1.045 14 N HN 0.121 8.400 8.380 0.017 0.111 0.434 15 E N -3.215 117.008 120.200 0.039 0.000 2.393 15 E HA 0.401 4.775 4.350 0.040 0.000 0.273 15 E C -2.681 173.957 176.600 0.063 0.000 0.918 15 E CA -2.961 53.472 56.400 0.054 0.000 0.773 15 E CB 2.889 32.631 29.700 0.070 0.000 1.275 15 E HN -0.459 7.927 8.360 0.044 0.000 0.451 16 P HA 0.056 4.446 4.420 -0.048 0.000 0.272 16 P C -1.078 176.233 177.300 0.018 0.000 1.223 16 P CA -0.446 62.640 63.100 -0.023 0.000 0.784 16 P CB 0.556 32.180 31.700 -0.126 0.000 0.923 17 T N -3.968 110.530 114.554 -0.094 0.000 2.907 17 T HA 0.342 5.028 4.350 0.208 -0.211 0.284 17 T C -0.325 174.244 174.700 -0.219 0.000 1.004 17 T CA -1.150 60.964 62.100 0.023 0.000 1.063 17 T CB 2.191 71.124 68.868 0.108 0.000 0.992 17 T HN -0.178 7.983 8.240 -0.132 0.000 0.483 18 Y N 2.098 122.342 120.300 -0.093 0.000 3.224 18 Y HA 0.158 4.629 4.550 -0.132 0.000 0.184 18 Y C -0.046 175.650 175.900 -0.342 0.000 0.891 18 Y CA 1.064 59.048 58.100 -0.193 0.000 1.736 18 Y CB 0.761 39.091 38.460 -0.217 0.000 1.411 18 Y HN -0.523 7.917 8.280 0.266 0.000 0.402 19 C N 0.557 119.701 119.300 -0.260 0.000 2.796 19 C HA -0.038 4.100 4.460 -0.655 -0.071 0.394 19 C C 2.396 177.290 174.990 -0.160 0.000 1.276 19 C CA 0.164 58.969 59.018 -0.355 0.000 2.038 19 C CB 0.596 28.081 27.740 -0.425 0.000 2.709 19 C HN 0.137 8.226 8.230 -0.235 0.000 0.709 20 L N 3.370 124.561 121.223 -0.053 0.000 2.127 20 L HA -0.227 3.891 4.340 -0.369 0.000 0.211 20 L C 1.007 177.689 176.870 -0.312 0.000 1.089 20 L CA 2.500 57.222 54.840 -0.196 0.000 0.757 20 L CB -0.566 41.496 42.059 0.005 0.000 0.899 20 L HN 0.408 8.714 8.230 0.127 0.000 0.434 21 C N -3.356 115.944 119.300 0.000 0.000 2.393 21 C HA -0.219 4.314 4.460 0.122 0.000 0.292 21 C C 0.260 175.351 174.990 0.169 0.000 1.347 21 C CA 0.545 59.644 59.018 0.135 0.000 1.810 21 C CB -0.916 27.022 27.740 0.330 0.000 1.899 21 C HN -0.368 7.892 8.230 0.094 0.027 0.532 22 H N -3.020 116.145 119.070 0.158 0.000 2.839 22 H HA -0.330 4.276 4.556 0.083 0.000 0.298 22 H C -1.635 173.782 175.328 0.148 0.000 1.224 22 H CA 1.008 57.125 56.048 0.116 0.000 1.144 22 H CB -3.010 26.804 29.762 0.085 0.000 1.372 22 H HN 0.103 8.127 8.280 -0.111 0.190 0.408 23 Q N -3.757 116.232 119.800 0.315 0.000 2.445 23 Q HA 0.331 4.822 4.340 0.252 0.000 0.281 23 Q C 0.142 176.339 176.000 0.327 0.000 1.101 23 Q CA -1.597 54.405 55.803 0.331 0.000 0.833 23 Q CB 3.798 32.813 28.738 0.461 0.000 1.416 23 Q HN -0.255 8.190 8.270 0.312 0.012 0.451 24 V N -3.164 116.926 119.914 0.294 0.000 3.611 24 V HA 0.236 4.753 4.120 0.249 -0.247 0.296 24 V C 0.156 176.394 176.094 0.240 0.000 1.091 24 V CA -1.240 61.209 62.300 0.248 0.000 1.103 24 V CB 0.964 32.888 31.823 0.169 0.000 1.157 24 V HN -0.012 8.335 8.190 0.263 0.000 0.471 25 S N 0.756 116.501 115.700 0.076 0.000 2.537 25 S HA -0.231 4.102 4.470 -0.228 0.000 0.286 25 S C -0.437 174.193 174.600 0.050 0.000 1.299 25 S CA 0.901 59.032 58.200 -0.115 0.000 1.067 25 S CB 0.029 63.050 63.200 -0.299 0.000 0.864 25 S HN 0.072 8.430 8.310 0.081 0.000 0.494 26 Y N 2.366 122.674 120.300 0.013 0.000 2.732 26 Y HA 0.076 4.584 4.550 -0.070 0.000 0.342 26 Y C -2.041 173.835 175.900 -0.040 0.000 1.203 26 Y CA -0.663 57.407 58.100 -0.050 0.000 1.092 26 Y CB 2.014 40.416 38.460 -0.095 0.000 1.345 26 Y HN -0.565 7.585 8.280 -0.217 0.000 0.458 27 G N -0.378 108.566 108.800 0.239 0.000 2.914 27 G HA2 -0.474 3.515 3.960 0.048 0.000 0.254 27 G HA3 -0.474 3.609 3.960 0.205 0.000 0.254 27 G C -0.673 174.198 174.900 -0.048 0.000 1.449 27 G CA 0.067 45.232 45.100 0.108 0.000 0.925 27 G HN -0.123 8.301 8.290 0.224 0.000 0.555 28 E N 0.029 120.110 120.200 -0.197 0.000 2.376 28 E HA -0.051 4.070 4.350 -0.382 0.000 0.266 28 E C -0.522 175.999 176.600 -0.132 0.000 1.009 28 E CA 1.011 57.104 56.400 -0.511 0.000 0.902 28 E CB 0.389 29.239 29.700 -1.416 0.000 0.972 28 E HN 0.109 8.358 8.360 -0.183 0.000 0.439 29 M N 2.192 121.849 119.600 0.095 0.000 2.691 29 M HA 0.918 5.876 4.480 0.482 -0.188 0.293 29 M C -1.299 175.291 176.300 0.483 0.000 1.259 29 M CA -1.616 53.922 55.300 0.396 0.000 0.827 29 M CB 4.863 37.633 32.600 0.282 0.000 1.753 29 M HN -0.042 8.241 8.290 -0.012 0.000 0.465 30 I N -4.270 116.416 120.570 0.192 0.000 3.264 30 I HA 0.573 4.709 4.170 -0.057 0.000 0.315 30 I C -2.778 173.032 176.117 -0.511 0.000 1.154 30 I CA -3.059 58.125 61.300 -0.193 0.000 0.962 30 I CB 3.874 41.470 38.000 -0.674 0.000 1.265 30 I HN -0.030 8.287 8.210 0.179 0.000 0.463 31 G N -0.949 107.518 108.800 -0.554 0.000 2.487 31 G HA2 0.139 3.693 3.960 -1.035 0.000 0.314 31 G HA3 0.139 3.630 3.960 -0.781 0.000 0.314 31 G C -1.671 173.147 174.900 -0.137 0.000 1.267 31 G CA -1.915 42.782 45.100 -0.672 0.000 0.937 31 G HN 0.119 8.184 8.290 -0.375 0.000 0.481 32 C N 6.166 125.475 119.300 0.016 0.000 2.634 32 C HA 0.151 4.896 4.460 0.119 -0.213 0.418 32 C C 0.896 175.758 174.990 -0.213 0.000 1.373 32 C CA 0.379 59.404 59.018 0.012 0.000 1.756 32 C CB -0.537 27.227 27.740 0.039 0.000 2.589 32 C HN 0.626 8.715 8.230 -0.050 0.111 0.602 33 D N 7.194 127.308 120.400 -0.477 0.000 2.144 33 D HA -0.183 4.257 4.640 -0.333 0.000 0.200 33 D C 0.200 176.303 176.300 -0.327 0.000 0.978 33 D CA 1.891 55.568 54.000 -0.537 0.000 0.833 33 D CB 0.625 40.793 40.800 -1.055 0.000 0.961 33 D HN 0.370 8.231 8.370 -0.670 0.107 0.470 34 N N -1.241 117.302 118.700 -0.262 0.000 2.374 34 N HA -0.114 4.668 4.740 0.071 0.000 0.269 34 N C -0.249 175.248 175.510 -0.021 0.000 1.310 34 N CA -0.828 52.216 53.050 -0.010 0.000 0.877 34 N CB -0.081 38.451 38.487 0.076 0.000 1.096 34 N HN -0.636 7.486 8.380 -0.408 0.013 0.484 35 P HA 0.041 4.455 4.420 -0.010 0.000 0.223 35 P C -0.786 176.524 177.300 0.017 0.000 1.151 35 P CA 1.371 64.473 63.100 0.002 0.000 0.787 35 P CB 0.830 32.535 31.700 0.008 0.000 0.788 36 D N -1.537 118.878 120.400 0.025 0.000 2.162 36 D HA -0.138 4.518 4.640 0.026 0.000 0.203 36 D C -0.211 176.111 176.300 0.037 0.000 0.967 36 D CA 1.239 55.256 54.000 0.029 0.000 0.840 36 D CB 0.199 41.016 40.800 0.028 0.000 0.972 36 D HN -0.301 8.195 8.370 0.029 -0.109 0.482 37 C N -0.173 119.153 119.300 0.043 0.000 2.211 37 C HA -0.147 4.358 4.460 0.075 0.000 0.393 37 C C 0.672 175.704 174.990 0.070 0.000 1.531 37 C CA 1.448 60.507 59.018 0.068 0.000 1.465 37 C CB -0.574 27.215 27.740 0.082 0.000 2.534 37 C HN 0.087 8.339 8.230 0.037 0.000 0.592 38 S N 5.821 121.566 115.700 0.076 0.000 2.388 38 S HA -0.086 4.418 4.470 0.057 0.000 0.223 38 S C 0.509 175.157 174.600 0.080 0.000 1.034 38 S CA 2.372 60.610 58.200 0.063 0.000 0.963 38 S CB 0.301 63.528 63.200 0.044 0.000 0.827 38 S HN 0.331 8.691 8.310 0.083 0.000 0.481 39 I N 0.876 121.498 120.570 0.086 0.000 2.141 39 I HA -0.244 3.963 4.170 0.062 0.000 0.236 39 I C 0.185 176.415 176.117 0.190 0.000 1.071 39 I CA 1.581 62.927 61.300 0.077 0.000 1.345 39 I CB 0.491 38.430 38.000 -0.102 0.000 1.066 39 I HN -0.199 8.071 8.210 0.100 0.000 0.406 40 E N -5.655 114.637 120.200 0.153 0.000 2.476 40 E HA -0.426 4.017 4.350 0.156 0.000 0.251 40 E C -1.768 174.665 176.600 -0.279 0.000 1.130 40 E CA 1.011 57.427 56.400 0.026 0.000 0.736 40 E CB -2.428 27.224 29.700 -0.080 0.000 1.298 40 E HN -0.050 8.446 8.360 0.227 0.000 0.400 41 W N -4.584 116.717 121.300 0.002 0.000 4.000 41 W HA 0.523 5.487 4.660 0.027 -0.288 0.302 41 W C -2.117 174.059 176.519 -0.572 0.000 1.206 41 W CA -1.008 56.250 57.345 -0.146 0.000 1.286 41 W CB 3.122 32.456 29.460 -0.209 0.000 1.234 41 W HN -0.461 7.615 8.180 -0.152 0.012 0.477 42 F N -1.237 118.777 119.950 0.106 0.000 2.631 42 F HA 0.340 4.749 4.527 -0.197 0.000 0.308 42 F C -1.177 174.550 175.800 -0.122 0.000 1.097 42 F CA -1.485 56.476 58.000 -0.064 0.000 0.952 42 F CB 4.385 43.451 39.000 0.110 0.000 1.307 42 F HN -0.094 8.410 8.300 0.340 0.000 0.450 43 H N 1.065 120.259 119.070 0.205 0.000 2.652 43 H HA 0.227 5.033 4.556 0.129 -0.172 0.349 43 H C 1.512 176.990 175.328 0.249 0.000 1.099 43 H CA 0.159 56.295 56.048 0.145 0.000 1.417 43 H CB 0.808 30.581 29.762 0.019 0.000 1.457 43 H HN 0.101 8.301 8.280 -0.133 0.000 0.568 44 F N 5.922 125.931 119.950 0.099 0.000 2.000 44 F HA -0.436 4.062 4.527 -0.048 0.000 0.296 44 F C 2.467 178.312 175.800 0.074 0.000 1.159 44 F CA 4.545 62.560 58.000 0.026 0.000 1.183 44 F CB -0.996 38.005 39.000 0.002 0.000 0.959 44 F HN 0.518 9.241 8.300 0.705 0.000 0.490 45 A N -1.787 121.223 122.820 0.317 0.000 2.023 45 A HA -0.379 4.044 4.320 0.172 0.000 0.223 45 A C 2.020 179.714 177.584 0.182 0.000 1.180 45 A CA 2.833 54.993 52.037 0.205 0.000 0.659 45 A CB -1.063 18.043 19.000 0.177 0.000 0.817 45 A HN 0.548 8.911 8.150 0.355 0.000 0.466 46 C N -2.984 116.454 119.300 0.230 0.000 2.500 46 C HA -0.111 4.459 4.460 0.183 0.000 0.279 46 C C 1.710 176.796 174.990 0.160 0.000 1.288 46 C CA 1.916 61.062 59.018 0.213 0.000 1.710 46 C CB -0.299 27.619 27.740 0.298 0.000 2.052 46 C HN -0.626 7.638 8.230 0.293 0.142 0.488 47 V N -2.804 117.195 119.914 0.142 0.000 3.351 47 V HA 0.130 4.321 4.120 0.119 0.000 0.364 47 V C -0.288 175.833 176.094 0.045 0.000 1.219 47 V CA -0.861 61.498 62.300 0.098 0.000 1.382 47 V CB -1.898 29.970 31.823 0.075 0.000 1.203 47 V HN 0.016 8.126 8.190 0.163 0.177 0.448 48 G N -0.569 108.267 108.800 0.060 0.000 2.451 48 G HA2 -0.376 3.620 3.960 0.059 0.000 0.296 48 G HA3 -0.376 3.612 3.960 0.046 0.000 0.296 48 G C -0.518 174.381 174.900 -0.001 0.000 0.922 48 G CA 0.994 46.120 45.100 0.044 0.000 1.074 48 G HN -0.728 7.485 8.290 0.087 0.129 0.509 49 L N -1.072 120.115 121.223 -0.060 0.000 2.305 49 L HA 0.253 4.512 4.340 -0.134 0.000 0.284 49 L C -0.307 176.574 176.870 0.019 0.000 1.013 49 L CA -0.897 53.829 54.840 -0.190 0.000 0.819 49 L CB 0.970 42.601 42.059 -0.714 0.000 1.227 49 L HN -0.669 7.441 8.230 -0.020 0.108 0.417 50 T N 4.015 118.603 114.554 0.057 0.000 3.009 50 T HA -0.034 4.421 4.350 0.174 0.000 0.258 50 T C -0.354 174.482 174.700 0.226 0.000 1.063 50 T CA 1.974 64.159 62.100 0.142 0.000 1.139 50 T CB 0.644 69.559 68.868 0.079 0.000 0.890 50 T HN 0.584 8.826 8.240 0.004 0.000 0.471 51 T N -2.356 112.310 114.554 0.188 0.000 2.841 51 T HA 0.120 4.685 4.350 0.358 0.000 0.296 51 T C -1.697 173.153 174.700 0.250 0.000 1.166 51 T CA -2.191 60.064 62.100 0.259 0.000 1.007 51 T CB 2.529 71.468 68.868 0.118 0.000 1.253 51 T HN -0.798 7.480 8.240 0.062 0.000 0.511 52 K N 1.557 122.140 120.400 0.305 0.000 2.363 52 K HA 0.100 4.497 4.320 0.129 0.000 0.289 52 K C -0.856 175.754 176.600 0.017 0.000 1.063 52 K CA -1.904 54.493 56.287 0.183 0.000 0.967 52 K CB 0.365 32.990 32.500 0.209 0.000 0.987 52 K HN 0.187 8.597 8.250 0.266 0.000 0.473 53 P HA 0.061 4.474 4.420 -0.012 0.000 0.271 53 P C -0.680 176.617 177.300 -0.005 0.000 1.220 53 P CA -0.149 62.926 63.100 -0.042 0.000 0.768 53 P CB 0.638 32.305 31.700 -0.054 0.000 0.848 54 R N 4.036 124.546 120.500 0.016 0.000 2.539 54 R HA 0.029 4.378 4.340 0.014 0.000 0.275 54 R C 0.887 177.204 176.300 0.027 0.000 1.077 54 R CA 0.497 56.608 56.100 0.019 0.000 1.097 54 R CB 0.579 30.892 30.300 0.020 0.000 1.018 54 R HN 0.133 8.414 8.270 0.019 0.000 0.483 55 G N 2.968 111.779 108.800 0.019 0.000 2.603 55 G HA2 -0.259 3.709 3.960 0.014 0.000 0.245 55 G HA3 -0.259 3.721 3.960 0.034 0.000 0.245 55 G C -1.154 173.752 174.900 0.009 0.000 1.195 55 G CA -0.231 44.882 45.100 0.021 0.000 0.953 55 G HN 0.235 8.532 8.290 0.012 0.000 0.566 56 K N 1.590 122.003 120.400 0.020 0.000 2.208 56 K HA 0.210 4.478 4.320 -0.087 0.000 0.247 56 K C -1.669 174.940 176.600 0.016 0.000 0.953 56 K CA -0.795 55.460 56.287 -0.054 0.000 0.837 56 K CB 1.556 33.989 32.500 -0.111 0.000 1.131 56 K HN -0.010 8.271 8.250 0.051 0.000 0.431 57 W N 2.197 123.277 121.300 -0.368 0.000 3.097 57 W HA 0.253 4.881 4.660 -0.053 0.000 0.335 57 W C -3.224 173.034 176.519 -0.435 0.000 1.114 57 W CA 0.280 57.471 57.345 -0.255 0.000 1.231 57 W CB 2.545 31.888 29.460 -0.196 0.000 1.388 57 W HN 0.422 8.471 8.180 -0.217 0.000 0.485 58 F N 7.285 126.629 119.950 -1.010 0.000 2.411 58 F HA 0.340 4.408 4.527 -0.765 0.000 0.352 58 F C 0.115 174.883 175.800 -1.719 0.000 1.123 58 F CA -2.467 54.913 58.000 -1.033 0.000 1.044 58 F CB 0.486 39.154 39.000 -0.554 0.000 1.135 58 F HN -0.104 7.906 8.300 -0.483 0.000 0.461 59 C N 3.798 122.164 119.300 -1.557 0.000 2.692 59 C HA -0.039 3.272 4.460 -1.914 0.000 0.409 59 C C 0.197 174.746 174.990 -0.736 0.000 1.284 59 C CA -2.713 55.468 59.018 -1.395 0.000 1.909 59 C CB -0.011 27.042 27.740 -1.145 0.000 2.713 59 C HN 0.179 7.762 8.230 -1.077 0.000 0.649 60 P HA -0.090 4.178 4.420 -0.254 0.000 0.244 60 P C -0.908 176.265 177.300 -0.212 0.000 1.211 60 P CA 1.132 64.064 63.100 -0.280 0.000 0.760 60 P CB -0.634 30.970 31.700 -0.160 0.000 0.961 61 R N -5.165 115.187 120.500 -0.247 0.000 2.307 61 R HA 0.155 4.451 4.340 -0.074 0.000 0.200 61 R C 0.351 176.598 176.300 -0.087 0.000 0.893 61 R CA 1.433 57.468 56.100 -0.109 0.000 1.042 61 R CB 1.243 31.533 30.300 -0.016 0.000 1.059 61 R HN -0.637 7.274 8.270 -0.388 0.126 0.530 62 C N -2.524 116.694 119.300 -0.136 0.000 2.587 62 C HA 0.093 4.523 4.460 -0.050 0.000 0.287 62 C C 1.567 176.486 174.990 -0.119 0.000 1.374 62 C CA 0.507 59.472 59.018 -0.088 0.000 1.770 62 C CB 0.332 28.040 27.740 -0.053 0.000 2.137 62 C HN -0.402 7.583 8.230 -0.223 0.111 0.550 63 S N 1.557 117.151 115.700 -0.177 0.000 2.389 63 S HA -0.382 3.925 4.470 -0.271 0.000 0.231 63 S C 0.618 175.119 174.600 -0.165 0.000 1.052 63 S CA 3.328 61.396 58.200 -0.221 0.000 1.053 63 S CB 0.050 63.095 63.200 -0.258 0.000 0.886 63 S HN -0.306 7.879 8.310 -0.208 0.000 0.456 64 Q N -2.001 117.719 119.800 -0.132 0.000 3.151 64 Q HA -0.051 4.231 4.340 -0.097 0.000 0.277 64 Q C -1.108 174.846 176.000 -0.076 0.000 1.343 64 Q CA -0.417 55.328 55.803 -0.096 0.000 0.925 64 Q CB -2.051 26.640 28.738 -0.079 0.000 1.771 64 Q HN 0.259 8.436 8.270 -0.142 0.007 0.514 65 E N 1.455 121.606 120.200 -0.083 0.000 2.191 65 E HA 0.207 4.528 4.350 -0.049 0.000 0.274 65 E C -0.212 176.354 176.600 -0.057 0.000 0.948 65 E CA -1.157 55.206 56.400 -0.063 0.000 0.802 65 E CB 2.082 31.742 29.700 -0.067 0.000 1.137 65 E HN 0.019 8.244 8.360 -0.103 0.073 0.397 66 S N 4.401 120.076 115.700 -0.042 0.000 2.423 66 S HA -0.055 4.392 4.470 -0.039 0.000 0.302 66 S C -0.085 174.492 174.600 -0.037 0.000 1.143 66 S CA 1.030 59.209 58.200 -0.036 0.000 1.080 66 S CB -0.031 63.154 63.200 -0.026 0.000 1.081 66 S HN 0.294 8.583 8.310 -0.035 0.000 0.522 67 G N 3.742 112.516 108.800 -0.043 0.000 2.753 67 G HA2 0.322 4.261 3.960 -0.035 0.000 0.303 67 G HA3 0.322 4.254 3.960 -0.048 0.000 0.303 67 G C -2.845 172.029 174.900 -0.043 0.000 1.242 67 G CA 0.199 45.274 45.100 -0.042 0.000 0.810 67 G HN -0.604 7.657 8.290 -0.048 0.000 0.515 68 P HA 0.028 4.427 4.420 -0.036 0.000 0.239 68 P C -0.404 176.866 177.300 -0.050 0.000 1.184 68 P CA 0.168 63.242 63.100 -0.042 0.000 0.760 68 P CB 0.453 32.130 31.700 -0.039 0.000 0.884 69 S N -0.126 115.537 115.700 -0.061 0.000 2.973 69 S HA -0.237 4.186 4.470 -0.079 0.000 0.357 69 S C -0.290 174.274 174.600 -0.060 0.000 1.159 69 S CA 1.186 59.342 58.200 -0.072 0.000 1.423 69 S CB -0.632 62.516 63.200 -0.087 0.000 1.115 69 S HN -0.230 7.951 8.310 -0.063 0.091 0.563 70 S N 5.154 120.821 115.700 -0.054 0.000 2.621 70 S HA 0.180 4.624 4.470 -0.043 0.000 0.302 70 S C -0.448 174.125 174.600 -0.046 0.000 1.093 70 S CA -0.550 57.623 58.200 -0.045 0.000 1.017 70 S CB 0.764 63.942 63.200 -0.037 0.000 1.077 70 S HN -0.273 8.003 8.310 -0.057 0.000 0.517 71 G N 0.000 108.777 108.800 -0.039 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.936 3.960 -0.040 0.000 0.000 71 G CA 0.000 45.078 45.100 -0.037 0.000 0.000 71 G HN 0.000 8.269 8.290 -0.035 0.000 0.000