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 1wwx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSH LWEFVRDLLL SPEENCGILE WEDREQGIFR VVKSEALAKM DATA SEQUENCE WGQRKKNDRM TYEKLSRALR YYYKTGILER VDRRLVYKFG KNAHGWQEDK DATA SEQUENCE LSGPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.189 115.893 115.700 0.006 0.000 2.548 2 S HA 0.483 4.958 4.470 0.009 0.000 0.276 2 S C -0.425 174.180 174.600 0.008 0.000 1.129 2 S CA -0.054 58.151 58.200 0.007 0.000 0.931 2 S CB 1.072 64.275 63.200 0.006 0.000 1.068 2 S HN -0.031 8.282 8.310 0.005 0.000 0.480 3 S N 4.513 120.219 115.700 0.010 0.000 3.552 3 S HA 0.120 4.595 4.470 0.008 0.000 0.251 3 S C 0.264 174.871 174.600 0.012 0.000 1.119 3 S CA 0.559 58.765 58.200 0.010 0.000 0.830 3 S CB 1.688 64.894 63.200 0.010 0.000 0.946 3 S HN 0.335 8.652 8.310 0.012 0.000 0.470 4 G N 3.340 112.150 108.800 0.016 0.000 2.565 4 G HA2 -0.193 3.781 3.960 0.023 0.000 0.156 4 G HA3 -0.193 3.778 3.960 0.018 0.000 0.156 4 G C -1.360 173.555 174.900 0.024 0.000 1.074 4 G CA -0.458 44.654 45.100 0.021 0.000 0.804 4 G HN -0.193 8.107 8.290 0.017 0.000 0.496 5 S N 0.023 115.739 115.700 0.027 0.000 2.456 5 S HA 0.285 4.772 4.470 0.028 0.000 0.316 5 S C 0.318 174.944 174.600 0.042 0.000 1.089 5 S CA -0.336 57.882 58.200 0.029 0.000 1.101 5 S CB 1.051 64.265 63.200 0.023 0.000 0.995 5 S HN 0.095 8.420 8.310 0.026 0.000 0.468 6 S N 5.672 121.404 115.700 0.052 0.000 2.412 6 S HA 0.064 4.584 4.470 0.084 0.000 0.223 6 S C 0.475 175.120 174.600 0.075 0.000 1.048 6 S CA 0.368 58.615 58.200 0.079 0.000 0.954 6 S CB 0.558 63.822 63.200 0.107 0.000 0.840 6 S HN 0.754 9.090 8.310 0.045 0.000 0.503 7 G N 0.322 109.152 108.800 0.050 0.000 2.399 7 G HA2 -0.156 3.817 3.960 0.023 0.000 0.216 7 G HA3 -0.156 3.833 3.960 0.049 0.000 0.216 7 G C -0.655 174.259 174.900 0.023 0.000 1.096 7 G CA -0.339 44.784 45.100 0.038 0.000 0.650 7 G HN 0.294 8.608 8.290 0.040 0.000 0.512 8 S N 3.472 119.197 115.700 0.043 0.000 2.594 8 S HA 0.199 4.626 4.470 -0.073 0.000 0.322 8 S C -1.079 173.328 174.600 -0.322 0.000 1.085 8 S CA -0.724 57.447 58.200 -0.049 0.000 1.116 8 S CB 1.419 64.698 63.200 0.131 0.000 0.979 8 S HN -0.182 8.103 8.310 0.097 0.083 0.465 9 S N 5.022 120.516 115.700 -0.343 0.000 2.614 9 S HA 0.076 4.455 4.470 -0.150 0.000 0.265 9 S C -1.011 173.196 174.600 -0.656 0.000 1.303 9 S CA 0.306 58.330 58.200 -0.294 0.000 1.000 9 S CB 0.998 64.170 63.200 -0.047 0.000 0.935 9 S HN 0.295 8.479 8.310 -0.209 0.000 0.551 10 H N -0.490 118.694 119.070 0.190 0.000 3.086 10 H HA 0.244 4.994 4.556 0.323 0.000 0.353 10 H C -0.538 174.754 175.328 -0.061 0.000 1.134 10 H CA -0.688 55.464 56.048 0.173 0.000 1.248 10 H CB 2.983 32.844 29.762 0.165 0.000 1.878 10 H HN 0.008 8.343 8.280 0.092 0.000 0.527 11 L N 4.598 125.804 121.223 -0.029 0.000 1.970 11 L HA -0.257 3.164 4.340 -1.532 0.000 0.212 11 L C 1.045 177.789 176.870 -0.211 0.000 1.071 11 L CA 3.606 58.063 54.840 -0.639 0.000 0.751 11 L CB 0.305 41.998 42.059 -0.611 0.000 0.889 11 L HN 0.466 8.851 8.230 0.259 0.000 0.432 12 W N -3.839 117.441 121.300 -0.033 0.000 2.296 12 W HA -0.478 4.187 4.660 0.007 0.000 0.296 12 W C 1.510 178.050 176.519 0.034 0.000 1.220 12 W CA 2.598 59.906 57.345 -0.061 0.000 1.223 12 W CB -1.256 27.951 29.460 -0.422 0.000 1.139 12 W HN -0.647 7.780 8.180 0.412 0.000 0.534 13 E N 0.077 119.534 120.200 -1.237 0.000 2.076 13 E HA -0.351 3.017 4.350 -1.635 0.000 0.190 13 E C 1.988 178.308 176.600 -0.467 0.000 0.979 13 E CA 2.898 58.542 56.400 -1.260 0.000 0.807 13 E CB -0.231 28.782 29.700 -1.145 0.000 0.761 13 E HN -0.915 6.591 8.360 -1.197 0.136 0.454 14 F N 1.527 121.253 119.950 -0.373 0.000 2.075 14 F HA -0.283 4.181 4.527 -0.105 0.000 0.297 14 F C 1.518 177.217 175.800 -0.169 0.000 1.113 14 F CA 3.270 61.170 58.000 -0.167 0.000 1.218 14 F CB -0.021 38.973 39.000 -0.010 0.000 0.984 14 F HN -0.532 7.601 8.300 -0.138 0.085 0.472 15 V N -0.748 119.068 119.914 -0.163 0.000 2.469 15 V HA -0.555 3.254 4.120 -0.518 0.000 0.251 15 V C 1.407 177.287 176.094 -0.356 0.000 1.064 15 V CA 3.674 65.805 62.300 -0.282 0.000 1.066 15 V CB -0.113 31.686 31.823 -0.039 0.000 0.667 15 V HN 0.210 8.477 8.190 0.128 0.000 0.461 16 R N -1.214 119.138 120.500 -0.247 0.000 2.062 16 R HA -0.320 3.819 4.340 -0.335 0.000 0.229 16 R C 1.764 177.876 176.300 -0.313 0.000 1.128 16 R CA 3.124 59.020 56.100 -0.340 0.000 0.960 16 R CB -0.580 29.368 30.300 -0.587 0.000 0.855 16 R HN -0.751 7.304 8.270 -0.192 0.100 0.432 17 D N -0.548 119.663 120.400 -0.315 0.000 2.158 17 D HA -0.238 4.307 4.640 -0.160 0.000 0.197 17 D C 2.300 178.463 176.300 -0.228 0.000 0.995 17 D CA 3.230 57.091 54.000 -0.232 0.000 0.846 17 D CB 0.092 40.762 40.800 -0.218 0.000 0.941 17 D HN -0.034 8.014 8.370 -0.354 0.109 0.456 18 L N -2.548 118.461 121.223 -0.356 0.000 2.079 18 L HA -0.352 3.833 4.340 -0.257 0.000 0.210 18 L C 1.688 178.434 176.870 -0.206 0.000 1.081 18 L CA 2.720 57.372 54.840 -0.313 0.000 0.752 18 L CB -0.050 41.751 42.059 -0.430 0.000 0.896 18 L HN -0.579 7.349 8.230 -0.479 0.015 0.433 19 L N -4.545 116.535 121.223 -0.239 0.000 2.141 19 L HA -0.240 3.954 4.340 -0.245 0.000 0.209 19 L C 2.142 179.097 176.870 0.140 0.000 1.094 19 L CA 2.341 57.067 54.840 -0.189 0.000 0.763 19 L CB -0.037 41.704 42.059 -0.530 0.000 0.908 19 L HN -0.565 7.353 8.230 -0.304 0.130 0.437 20 L N -4.271 117.007 121.223 0.092 0.000 2.607 20 L HA -0.038 4.422 4.340 0.200 0.000 0.228 20 L C 0.608 177.505 176.870 0.044 0.000 1.123 20 L CA 0.662 55.573 54.840 0.119 0.000 0.890 20 L CB 0.137 42.249 42.059 0.088 0.000 1.103 20 L HN -0.827 7.261 8.230 -0.011 0.135 0.468 21 S N -0.498 115.200 115.700 -0.004 0.000 2.252 21 S HA 0.453 4.923 4.470 0.000 0.000 0.187 21 S C -1.447 173.141 174.600 -0.019 0.000 1.587 21 S CA -3.131 55.058 58.200 -0.018 0.000 1.215 21 S CB 0.754 63.924 63.200 -0.049 0.000 1.085 21 S HN -0.471 7.623 8.310 -0.032 0.197 0.466 22 P HA -0.061 4.360 4.420 0.002 0.000 0.234 22 P C -0.077 177.224 177.300 0.003 0.000 1.167 22 P CA 1.004 64.110 63.100 0.010 0.000 0.763 22 P CB 0.248 31.968 31.700 0.033 0.000 0.835 23 E N -3.142 117.058 120.200 0.000 0.000 2.230 23 E HA -0.150 4.203 4.350 0.005 0.000 0.192 23 E C 0.606 177.204 176.600 -0.003 0.000 0.987 23 E CA 1.926 58.327 56.400 0.001 0.000 0.841 23 E CB -0.262 29.440 29.700 0.003 0.000 0.783 23 E HN 0.147 8.435 8.360 -0.000 0.071 0.481 24 E N -2.536 117.655 120.200 -0.014 0.000 2.206 24 E HA 0.014 4.363 4.350 -0.002 0.000 0.195 24 E C 0.020 176.607 176.600 -0.022 0.000 0.935 24 E CA 0.383 56.775 56.400 -0.015 0.000 0.875 24 E CB 1.500 31.186 29.700 -0.025 0.000 0.841 24 E HN -0.663 7.558 8.360 -0.021 0.126 0.477 25 N N 0.471 119.145 118.700 -0.044 0.000 2.470 25 N HA -0.062 4.648 4.740 -0.049 0.000 0.268 25 N C -0.828 174.668 175.510 -0.023 0.000 1.136 25 N CA 0.621 53.641 53.050 -0.051 0.000 0.961 25 N CB 0.438 38.871 38.487 -0.089 0.000 1.067 25 N HN -0.360 7.990 8.380 -0.050 0.000 0.468 26 C N 7.153 126.446 119.300 -0.012 0.000 2.357 26 C HA 0.078 4.538 4.460 -0.001 0.000 0.300 26 C C -0.022 174.966 174.990 -0.004 0.000 1.074 26 C CA -1.225 57.791 59.018 -0.002 0.000 1.566 26 C CB -0.386 27.358 27.740 0.005 0.000 1.791 26 C HN 0.329 8.553 8.230 -0.010 0.000 0.415 27 G N 5.208 114.004 108.800 -0.006 0.000 2.395 27 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.300 27 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.300 27 G C -0.033 174.859 174.900 -0.013 0.000 0.998 27 G CA 1.180 46.277 45.100 -0.006 0.000 1.046 27 G HN 0.394 8.681 8.290 -0.006 0.000 0.513 28 I N -4.469 116.088 120.570 -0.022 0.000 3.526 28 I HA -0.006 4.153 4.170 -0.020 0.000 0.294 28 I C -0.573 175.528 176.117 -0.028 0.000 1.229 28 I CA -0.102 61.185 61.300 -0.022 0.000 1.408 28 I CB 1.241 39.233 38.000 -0.013 0.000 1.127 28 I HN -0.144 8.311 8.210 -0.030 -0.263 0.439 29 L N -4.006 117.191 121.223 -0.042 0.000 2.322 29 L HA 0.759 5.254 4.340 -0.003 -0.158 0.252 29 L C -1.624 175.214 176.870 -0.054 0.000 1.055 29 L CA -1.900 52.920 54.840 -0.035 0.000 0.849 29 L CB 4.912 46.939 42.059 -0.053 0.000 1.446 29 L HN -0.956 7.243 8.230 -0.053 0.000 0.416 30 E N -2.583 117.591 120.200 -0.044 0.000 2.331 30 E HA 0.278 4.626 4.350 -0.003 0.000 0.275 30 E C -1.590 175.018 176.600 0.013 0.000 0.895 30 E CA -1.425 54.971 56.400 -0.007 0.000 0.753 30 E CB 4.491 34.214 29.700 0.037 0.000 1.216 30 E HN -0.019 8.337 8.360 -0.008 0.000 0.434 31 W N 4.503 125.870 121.300 0.112 0.000 2.422 31 W HA 0.151 4.914 4.660 0.173 0.000 0.349 31 W C 0.397 176.971 176.519 0.093 0.000 1.062 31 W CA -0.286 57.132 57.345 0.121 0.000 1.497 31 W CB 0.292 29.809 29.460 0.094 0.000 1.407 31 W HN 0.573 8.912 8.180 0.266 0.000 0.393 32 E N 3.580 124.018 120.200 0.398 0.000 2.158 32 E HA -0.109 4.350 4.350 0.182 0.000 0.191 32 E C -0.054 176.684 176.600 0.229 0.000 0.982 32 E CA 1.703 58.244 56.400 0.235 0.000 0.823 32 E CB 0.850 30.633 29.700 0.139 0.000 0.766 32 E HN -0.098 8.507 8.360 0.408 0.000 0.468 33 D N -1.520 119.074 120.400 0.323 0.000 2.591 33 D HA 0.240 4.958 4.640 0.130 0.000 0.222 33 D C -1.092 175.289 176.300 0.134 0.000 1.360 33 D CA -0.244 53.872 54.000 0.192 0.000 0.967 33 D CB 2.368 43.257 40.800 0.148 0.000 1.456 33 D HN -0.038 8.650 8.370 0.529 0.000 0.588 34 R N 4.295 124.754 120.500 -0.068 0.000 2.090 34 R HA -0.239 3.622 4.340 -0.798 0.000 0.228 34 R C 0.914 177.187 176.300 -0.045 0.000 1.110 34 R CA 2.822 58.719 56.100 -0.338 0.000 0.973 34 R CB -0.086 29.989 30.300 -0.376 0.000 0.869 34 R HN 0.290 8.541 8.270 -0.031 0.000 0.440 35 E N -1.805 118.421 120.200 0.044 0.000 2.028 35 E HA -0.266 4.149 4.350 0.108 0.000 0.191 35 E C 1.207 177.979 176.600 0.287 0.000 0.988 35 E CA 2.721 59.197 56.400 0.127 0.000 0.799 35 E CB -0.809 28.937 29.700 0.075 0.000 0.755 35 E HN 0.388 8.758 8.360 0.017 0.000 0.447 36 Q N -3.918 116.017 119.800 0.225 0.000 2.172 36 Q HA -0.156 4.370 4.340 0.309 0.000 0.200 36 Q C 1.018 177.107 176.000 0.148 0.000 0.964 36 Q CA 0.730 56.680 55.803 0.244 0.000 0.855 36 Q CB 0.621 29.443 28.738 0.140 0.000 0.918 36 Q HN -0.036 8.325 8.270 0.152 0.000 0.444 37 G N -2.340 106.491 108.800 0.052 0.000 2.131 37 G HA2 -0.387 3.608 3.960 0.041 0.000 0.201 37 G HA3 -0.387 2.591 3.960 -1.636 0.000 0.201 37 G C -1.274 173.736 174.900 0.183 0.000 1.000 37 G CA -0.145 44.779 45.100 -0.294 0.000 0.680 37 G HN -0.005 8.269 8.290 0.158 0.111 0.514 38 I N 0.944 121.686 120.570 0.288 0.000 2.441 38 I HA 0.182 4.572 4.170 0.183 -0.111 0.287 38 I C -1.464 174.901 176.117 0.413 0.000 1.049 38 I CA 0.462 61.917 61.300 0.258 0.000 1.381 38 I CB 0.519 38.592 38.000 0.121 0.000 1.409 38 I HN -0.687 7.669 8.210 0.243 0.000 0.523 39 F N 4.358 124.296 119.950 -0.020 0.000 2.613 39 F HA 1.025 5.657 4.527 -0.055 -0.139 0.314 39 F C -2.688 173.069 175.800 -0.073 0.000 1.075 39 F CA -3.229 54.689 58.000 -0.137 0.000 0.945 39 F CB 3.994 42.721 39.000 -0.455 0.000 1.310 39 F HN 0.983 9.199 8.300 0.037 0.106 0.467 40 R N 0.079 120.503 120.500 -0.128 0.000 2.778 40 R HA 0.541 4.841 4.340 -0.261 -0.117 0.277 40 R C -1.366 174.887 176.300 -0.078 0.000 0.977 40 R CA -2.187 53.818 56.100 -0.158 0.000 0.950 40 R CB 4.398 34.661 30.300 -0.061 0.000 1.165 40 R HN 0.689 8.858 8.270 0.015 0.111 0.474 41 V N 6.834 126.705 119.914 -0.072 0.000 2.184 41 V HA 0.109 4.321 4.120 -0.012 -0.100 0.262 41 V C -0.783 175.270 176.094 -0.070 0.000 1.209 41 V CA -0.323 61.948 62.300 -0.049 0.000 1.070 41 V CB -1.146 30.637 31.823 -0.068 0.000 1.244 41 V HN 0.776 8.929 8.190 -0.062 0.000 0.477 42 V N 4.273 124.159 119.914 -0.047 0.000 2.282 42 V HA -0.361 3.734 4.120 -0.041 0.000 0.249 42 V C 0.563 176.617 176.094 -0.067 0.000 1.057 42 V CA 3.578 65.851 62.300 -0.045 0.000 1.032 42 V CB -0.035 31.773 31.823 -0.026 0.000 0.645 42 V HN -0.229 7.943 8.190 -0.031 0.000 0.447 43 K N -0.554 119.801 120.400 -0.075 0.000 2.423 43 K HA 0.200 4.465 4.320 -0.091 0.000 0.234 43 K C -0.232 176.272 176.600 -0.161 0.000 1.051 43 K CA -0.982 55.252 56.287 -0.090 0.000 1.021 43 K CB -0.278 32.195 32.500 -0.045 0.000 1.474 43 K HN -0.570 7.641 8.250 -0.060 0.003 0.474 44 S N 4.268 119.791 115.700 -0.295 0.000 2.447 44 S HA -0.338 3.703 4.470 -0.714 0.000 0.233 44 S C 1.018 175.388 174.600 -0.383 0.000 1.006 44 S CA 3.582 61.394 58.200 -0.647 0.000 0.957 44 S CB 0.142 62.712 63.200 -1.050 0.000 0.773 44 S HN 0.506 8.666 8.310 -0.249 0.000 0.507 45 E N 2.647 122.745 120.200 -0.170 0.000 2.060 45 E HA -0.175 4.165 4.350 -0.018 0.000 0.189 45 E C 1.744 178.346 176.600 0.003 0.000 0.974 45 E CA 3.059 59.430 56.400 -0.049 0.000 0.808 45 E CB -0.420 29.264 29.700 -0.027 0.000 0.768 45 E HN 0.288 8.512 8.360 -0.159 0.041 0.453 46 A N -0.590 122.229 122.820 -0.002 0.000 1.969 46 A HA -0.096 4.253 4.320 0.049 0.000 0.218 46 A C 2.313 179.955 177.584 0.098 0.000 1.169 46 A CA 2.657 54.719 52.037 0.041 0.000 0.635 46 A CB -0.953 18.063 19.000 0.027 0.000 0.810 46 A HN 0.083 8.215 8.150 -0.031 0.000 0.445 47 L N -1.084 120.188 121.223 0.081 0.000 1.989 47 L HA -0.384 4.100 4.340 0.240 0.000 0.211 47 L C 1.515 178.543 176.870 0.264 0.000 1.071 47 L CA 3.024 57.973 54.840 0.180 0.000 0.749 47 L CB -0.691 41.427 42.059 0.099 0.000 0.890 47 L HN -0.160 8.053 8.230 0.005 0.020 0.431 48 A N -2.113 120.834 122.820 0.211 0.000 1.855 48 A HA -0.393 4.110 4.320 0.304 0.000 0.215 48 A C 1.869 179.557 177.584 0.173 0.000 1.191 48 A CA 3.134 55.316 52.037 0.241 0.000 0.613 48 A CB -0.837 18.307 19.000 0.240 0.000 0.829 48 A HN -0.662 7.579 8.150 0.151 0.000 0.442 49 K N -0.868 119.603 120.400 0.119 0.000 2.059 49 K HA -0.356 3.991 4.320 0.045 0.000 0.212 49 K C 2.592 179.233 176.600 0.069 0.000 1.050 49 K CA 3.510 59.839 56.287 0.071 0.000 0.927 49 K CB -0.270 32.265 32.500 0.058 0.000 0.714 49 K HN -0.396 7.921 8.250 0.113 0.000 0.447 50 M N -1.620 118.066 119.600 0.143 0.000 2.132 50 M HA -0.300 4.257 4.480 0.127 0.000 0.263 50 M C 1.719 178.055 176.300 0.060 0.000 1.065 50 M CA 3.426 58.842 55.300 0.193 0.000 1.122 50 M CB -0.046 32.790 32.600 0.394 0.000 1.365 50 M HN -0.338 8.056 8.290 0.178 0.003 0.411 51 W N -0.467 120.629 121.300 -0.340 0.000 2.332 51 W HA -0.416 3.218 4.660 -1.710 0.000 0.321 51 W C 2.081 178.347 176.519 -0.420 0.000 1.219 51 W CA 2.361 59.208 57.345 -0.830 0.000 1.277 51 W CB 0.228 29.311 29.460 -0.628 0.000 1.161 51 W HN -0.190 8.028 8.180 0.195 0.079 0.476 52 G N -2.188 106.372 108.800 -0.401 0.000 2.529 52 G HA2 -0.542 3.019 3.960 -0.666 0.000 0.219 52 G HA3 -0.542 3.372 3.960 -0.254 -0.106 0.219 52 G C 1.597 176.247 174.900 -0.417 0.000 1.177 52 G CA 2.067 46.890 45.100 -0.462 0.000 0.773 52 G HN 0.382 8.610 8.290 -0.103 0.000 0.573 53 Q N 0.582 120.231 119.800 -0.252 0.000 2.217 53 Q HA -0.340 3.908 4.340 -0.153 0.000 0.209 53 Q C 2.310 178.168 176.000 -0.237 0.000 0.988 53 Q CA 3.035 58.730 55.803 -0.179 0.000 0.878 53 Q CB -0.375 28.317 28.738 -0.077 0.000 0.909 53 Q HN -0.654 7.509 8.270 -0.178 0.000 0.424 54 R N -3.797 116.485 120.500 -0.364 0.000 2.115 54 R HA -0.081 4.138 4.340 -0.202 0.000 0.226 54 R C 1.388 177.398 176.300 -0.484 0.000 1.100 54 R CA 1.226 57.099 56.100 -0.377 0.000 0.980 54 R CB -0.317 29.733 30.300 -0.417 0.000 0.875 54 R HN -0.280 7.587 8.270 -0.437 0.141 0.445 55 K N -3.000 116.987 120.400 -0.689 0.000 2.372 55 K HA 0.138 4.196 4.320 -0.437 0.000 0.200 55 K C -0.808 175.584 176.600 -0.347 0.000 1.022 55 K CA -0.803 55.150 56.287 -0.556 0.000 1.125 55 K CB 0.318 32.371 32.500 -0.746 0.000 0.855 55 K HN -0.276 7.351 8.250 -0.837 0.120 0.524 56 K N -4.021 116.204 120.400 -0.293 0.000 3.069 56 K HA -0.427 3.792 4.320 -0.168 0.000 0.267 56 K C -1.412 175.081 176.600 -0.178 0.000 1.082 56 K CA 1.089 57.260 56.287 -0.193 0.000 0.782 56 K CB -1.847 30.566 32.500 -0.146 0.000 1.230 56 K HN 0.100 7.956 8.250 -0.323 0.201 0.488 57 N N 0.454 119.019 118.700 -0.224 0.000 2.949 57 N HA 0.063 4.721 4.740 -0.136 0.000 0.243 57 N C 0.012 175.445 175.510 -0.128 0.000 1.113 57 N CA -1.349 51.598 53.050 -0.173 0.000 0.980 57 N CB -0.445 37.919 38.487 -0.205 0.000 1.256 57 N HN -0.447 7.618 8.380 -0.303 0.133 0.508 58 D N 4.498 124.842 120.400 -0.094 0.000 2.271 58 D HA -0.310 4.290 4.640 -0.066 0.000 0.207 58 D C 0.489 176.761 176.300 -0.047 0.000 0.983 58 D CA 2.706 56.668 54.000 -0.065 0.000 0.878 58 D CB -0.262 40.508 40.800 -0.051 0.000 0.920 58 D HN -0.130 8.185 8.370 -0.092 0.000 0.479 59 R N -1.738 118.733 120.500 -0.048 0.000 2.568 59 R HA 0.159 4.488 4.340 -0.018 0.000 0.288 59 R C -1.291 174.996 176.300 -0.021 0.000 1.077 59 R CA -1.202 54.881 56.100 -0.029 0.000 1.102 59 R CB -0.154 30.130 30.300 -0.027 0.000 1.278 59 R HN -0.391 7.907 8.270 -0.061 -0.065 0.560 60 M N 0.648 120.230 119.600 -0.030 0.000 2.180 60 M HA 0.055 4.539 4.480 0.006 0.000 0.358 60 M C -1.861 174.468 176.300 0.048 0.000 1.233 60 M CA -0.420 54.878 55.300 -0.003 0.000 1.114 60 M CB 0.944 33.509 32.600 -0.058 0.000 1.594 60 M HN -0.310 7.736 8.290 -0.047 0.216 0.467 61 T N 4.573 119.179 114.554 0.087 0.000 2.889 61 T HA 0.151 4.578 4.350 0.129 0.000 0.315 61 T C 0.032 174.837 174.700 0.176 0.000 1.291 61 T CA -1.974 60.198 62.100 0.121 0.000 1.028 61 T CB 1.992 70.914 68.868 0.089 0.000 1.235 61 T HN -0.340 7.951 8.240 0.085 0.000 0.491 62 Y N 5.734 126.064 120.300 0.050 0.000 2.029 62 Y HA -0.558 4.017 4.550 0.040 0.000 0.269 62 Y C 1.507 177.431 175.900 0.041 0.000 1.201 62 Y CA 4.054 62.180 58.100 0.043 0.000 1.115 62 Y CB 0.189 38.672 38.460 0.039 0.000 0.945 62 Y HN 0.834 9.288 8.280 0.290 0.000 0.497 63 E N -3.033 117.209 120.200 0.070 0.000 2.136 63 E HA -0.496 3.807 4.350 -0.078 0.000 0.202 63 E C 2.542 179.110 176.600 -0.054 0.000 1.019 63 E CA 3.157 59.544 56.400 -0.023 0.000 0.819 63 E CB -0.573 29.145 29.700 0.030 0.000 0.739 63 E HN 0.320 8.789 8.360 0.182 0.000 0.458 64 K N -1.497 118.899 120.400 -0.006 0.000 2.044 64 K HA -0.215 4.094 4.320 -0.018 0.000 0.204 64 K C 2.518 179.110 176.600 -0.013 0.000 1.045 64 K CA 2.620 58.906 56.287 -0.002 0.000 0.951 64 K CB 0.076 32.594 32.500 0.030 0.000 0.738 64 K HN -0.138 8.013 8.250 0.034 0.119 0.443 65 L N 1.670 122.908 121.223 0.025 0.000 1.997 65 L HA -0.459 3.930 4.340 0.081 0.000 0.216 65 L C 1.798 178.590 176.870 -0.130 0.000 1.074 65 L CA 3.424 58.267 54.840 0.004 0.000 0.763 65 L CB -0.118 41.975 42.059 0.057 0.000 0.890 65 L HN 0.242 8.407 8.230 0.070 0.107 0.434 66 S N -0.848 114.698 115.700 -0.258 0.000 2.389 66 S HA -0.522 3.784 4.470 -0.272 0.000 0.231 66 S C 1.832 176.351 174.600 -0.135 0.000 1.052 66 S CA 3.527 61.568 58.200 -0.266 0.000 1.053 66 S CB -0.445 62.541 63.200 -0.357 0.000 0.886 66 S HN 0.512 8.516 8.310 -0.332 0.106 0.456 67 R N 1.150 121.585 120.500 -0.108 0.000 2.153 67 R HA -0.364 3.945 4.340 -0.052 0.000 0.252 67 R C 2.062 178.298 176.300 -0.107 0.000 1.158 67 R CA 2.852 58.905 56.100 -0.079 0.000 0.975 67 R CB -0.789 29.468 30.300 -0.072 0.000 0.871 67 R HN -0.048 8.037 8.270 -0.110 0.119 0.450 68 A N -2.567 120.161 122.820 -0.154 0.000 2.021 68 A HA -0.031 4.085 4.320 -0.339 0.000 0.216 68 A C 1.657 179.065 177.584 -0.293 0.000 1.163 68 A CA 1.923 53.784 52.037 -0.293 0.000 0.676 68 A CB -0.301 18.540 19.000 -0.265 0.000 0.818 68 A HN 0.352 8.293 8.150 -0.127 0.132 0.453 69 L N -3.025 118.126 121.223 -0.119 0.000 2.141 69 L HA -0.340 4.086 4.340 0.143 0.000 0.209 69 L C 1.587 178.251 176.870 -0.343 0.000 1.094 69 L CA 2.445 57.254 54.840 -0.053 0.000 0.763 69 L CB -0.290 41.753 42.059 -0.027 0.000 0.908 69 L HN -0.204 7.820 8.230 -0.127 0.130 0.437 70 R N -5.317 115.044 120.500 -0.231 0.000 2.223 70 R HA -0.101 3.937 4.340 -0.503 0.000 0.198 70 R C 1.104 177.310 176.300 -0.157 0.000 0.984 70 R CA 1.433 57.407 56.100 -0.211 0.000 1.018 70 R CB 0.449 30.792 30.300 0.072 0.000 0.945 70 R HN -0.006 8.173 8.270 -0.118 0.020 0.479 71 Y N -0.807 119.330 120.300 -0.271 0.000 2.519 71 Y HA -0.208 4.284 4.550 -0.096 0.000 0.287 71 Y C 0.940 176.720 175.900 -0.199 0.000 1.128 71 Y CA 2.293 60.267 58.100 -0.209 0.000 1.282 71 Y CB 0.794 39.105 38.460 -0.248 0.000 1.027 71 Y HN -0.801 7.280 8.280 -0.091 0.144 0.551 72 Y N -1.213 118.989 120.300 -0.162 0.000 2.457 72 Y HA -0.246 4.266 4.550 -0.063 0.000 0.292 72 Y C 1.600 177.408 175.900 -0.153 0.000 1.125 72 Y CA 0.823 58.829 58.100 -0.158 0.000 1.254 72 Y CB -1.046 37.328 38.460 -0.144 0.000 1.012 72 Y HN -0.614 7.472 8.280 -0.249 0.044 0.555 73 Y N -4.163 116.190 120.300 0.089 0.000 2.403 73 Y HA -0.170 4.556 4.550 0.040 -0.152 0.291 73 Y C 1.756 177.628 175.900 -0.047 0.000 1.143 73 Y CA 1.438 59.550 58.100 0.019 0.000 1.257 73 Y CB -1.236 37.227 38.460 0.005 0.000 0.984 73 Y HN -0.460 7.564 8.280 -0.372 0.033 0.550 74 K N -2.080 118.311 120.400 -0.015 0.000 2.103 74 K HA -0.183 4.111 4.320 -0.044 0.000 0.204 74 K C 1.167 177.719 176.600 -0.080 0.000 1.052 74 K CA 2.591 58.811 56.287 -0.111 0.000 0.945 74 K CB -0.265 32.041 32.500 -0.324 0.000 0.722 74 K HN -0.613 7.532 8.250 -0.113 0.038 0.443 75 T N -4.720 109.792 114.554 -0.070 0.000 3.054 75 T HA 0.011 4.348 4.350 -0.021 0.000 0.259 75 T C 1.320 176.029 174.700 0.014 0.000 1.092 75 T CA 0.427 62.520 62.100 -0.011 0.000 1.121 75 T CB 0.723 69.615 68.868 0.041 0.000 0.912 75 T HN -0.881 7.214 8.240 -0.096 0.088 0.489 76 G N 0.357 109.185 108.800 0.046 0.000 2.232 76 G HA2 -0.393 3.623 3.960 0.093 0.000 0.226 76 G HA3 -0.393 3.584 3.960 0.029 0.000 0.226 76 G C 0.666 175.578 174.900 0.020 0.000 0.996 76 G CA 0.220 45.352 45.100 0.053 0.000 0.626 76 G HN 0.152 8.270 8.290 0.071 0.214 0.509 77 I N 0.797 121.329 120.570 -0.064 0.000 2.181 77 I HA -0.413 3.519 4.170 -0.397 0.000 0.247 77 I C 0.186 176.203 176.117 -0.167 0.000 1.081 77 I CA 4.023 65.141 61.300 -0.304 0.000 1.340 77 I CB -0.316 37.303 38.000 -0.635 0.000 1.036 77 I HN -0.430 7.691 8.210 -0.014 0.080 0.417 78 L N -4.419 116.808 121.223 0.007 0.000 2.286 78 L HA 0.232 4.688 4.340 0.060 -0.080 0.265 78 L C -1.276 175.794 176.870 0.332 0.000 1.012 78 L CA -1.431 53.482 54.840 0.123 0.000 0.818 78 L CB 3.849 45.952 42.059 0.074 0.000 1.337 78 L HN -0.949 7.318 8.230 0.080 0.011 0.438 79 E N -0.384 120.018 120.200 0.336 0.000 2.218 79 E HA 0.248 4.703 4.350 0.175 0.000 0.263 79 E C -1.730 174.892 176.600 0.037 0.000 0.879 79 E CA -1.685 54.827 56.400 0.188 0.000 0.762 79 E CB 3.084 32.831 29.700 0.077 0.000 1.166 79 E HN 0.273 8.794 8.360 0.268 0.000 0.415 80 R N 5.353 125.549 120.500 -0.506 0.000 2.522 80 R HA -0.241 3.533 4.340 -0.944 0.000 0.284 80 R C -0.558 175.524 176.300 -0.364 0.000 1.032 80 R CA 1.108 56.715 56.100 -0.821 0.000 1.049 80 R CB 0.062 29.759 30.300 -1.005 0.000 0.956 80 R HN 0.279 8.241 8.270 -0.513 0.000 0.422 81 V N 4.947 124.668 119.914 -0.322 0.000 2.864 81 V HA 0.103 4.108 4.120 -0.192 0.000 0.314 81 V C -0.065 175.897 176.094 -0.220 0.000 1.073 81 V CA -0.809 61.347 62.300 -0.240 0.000 0.956 81 V CB 2.241 33.917 31.823 -0.245 0.000 1.023 81 V HN 0.250 8.221 8.190 -0.365 0.000 0.435 82 D N 4.474 124.778 120.400 -0.160 0.000 2.561 82 D HA 0.098 4.656 4.640 -0.137 0.000 0.232 82 D C -0.874 175.358 176.300 -0.114 0.000 1.198 82 D CA 0.302 54.224 54.000 -0.128 0.000 0.826 82 D CB 0.037 40.778 40.800 -0.097 0.000 0.992 82 D HN 0.242 8.528 8.370 -0.140 0.000 0.490 83 R N -0.966 119.449 120.500 -0.142 0.000 3.029 83 R HA 0.326 4.613 4.340 -0.089 0.000 0.239 83 R C -1.069 175.154 176.300 -0.128 0.000 1.351 83 R CA -1.237 54.791 56.100 -0.119 0.000 1.052 83 R CB 2.477 32.707 30.300 -0.116 0.000 1.354 83 R HN -0.203 7.852 8.270 -0.186 0.103 0.499 84 R N 1.059 121.506 120.500 -0.089 0.000 2.294 84 R HA 0.107 4.409 4.340 -0.062 0.000 0.319 84 R C -0.067 176.205 176.300 -0.047 0.000 0.984 84 R CA 0.100 56.165 56.100 -0.059 0.000 0.861 84 R CB 0.121 30.404 30.300 -0.028 0.000 1.104 84 R HN 0.327 8.552 8.270 -0.074 0.000 0.451 85 L N 2.281 123.505 121.223 0.001 0.000 3.839 85 L HA -0.306 4.239 4.340 0.342 0.000 0.416 85 L C -1.527 175.361 176.870 0.030 0.000 1.195 85 L CA 0.898 55.808 54.840 0.116 0.000 0.946 85 L CB -1.553 40.542 42.059 0.060 0.000 1.891 85 L HN 0.636 8.870 8.230 0.007 0.000 0.963 86 V N -1.953 117.862 119.914 -0.165 0.000 2.409 86 V HA 0.237 4.341 4.120 -0.223 -0.118 0.290 86 V C -1.364 174.453 176.094 -0.462 0.000 1.017 86 V CA -0.806 61.345 62.300 -0.248 0.000 0.841 86 V CB 1.841 33.548 31.823 -0.194 0.000 1.003 86 V HN -0.716 7.290 8.190 -0.272 0.021 0.426 87 Y N 5.852 125.728 120.300 -0.707 0.000 2.621 87 Y HA 0.324 4.692 4.550 -0.302 0.000 0.334 87 Y C -1.730 173.813 175.900 -0.595 0.000 1.074 87 Y CA -2.276 55.440 58.100 -0.639 0.000 1.149 87 Y CB 4.160 42.199 38.460 -0.701 0.000 1.302 87 Y HN 0.559 8.441 8.280 -0.664 0.000 0.501 88 K N -0.439 119.911 120.400 -0.083 0.000 2.550 88 K HA 0.403 4.907 4.320 0.074 -0.139 0.252 88 K C -2.092 174.459 176.600 -0.082 0.000 0.943 88 K CA -0.897 55.372 56.287 -0.030 0.000 0.806 88 K CB 3.864 36.354 32.500 -0.018 0.000 1.289 88 K HN 0.123 8.389 8.250 0.025 0.000 0.435 89 F N 3.728 123.630 119.950 -0.079 0.000 2.543 89 F HA 0.068 4.680 4.527 -0.024 -0.100 0.375 89 F C 0.839 176.629 175.800 -0.016 0.000 1.075 89 F CA 1.367 59.264 58.000 -0.173 0.000 1.225 89 F CB 0.011 38.660 39.000 -0.586 0.000 1.099 89 F HN -0.257 7.944 8.300 -0.165 0.000 0.561 90 G N 1.967 110.907 108.800 0.233 0.000 2.481 90 G HA2 0.088 4.178 3.960 0.215 0.000 0.251 90 G HA3 0.088 4.384 3.960 0.152 -0.244 0.251 90 G C -0.732 174.370 174.900 0.337 0.000 1.492 90 G CA -0.406 44.831 45.100 0.229 0.000 1.060 90 G HN 0.231 8.502 8.290 0.165 0.118 0.553 91 K N -1.837 118.678 120.400 0.192 0.000 2.323 91 K HA -0.038 4.404 4.320 0.204 0.000 0.197 91 K C 0.534 177.162 176.600 0.047 0.000 1.043 91 K CA 1.538 57.910 56.287 0.141 0.000 0.997 91 K CB -0.095 32.456 32.500 0.085 0.000 0.807 91 K HN 0.146 8.475 8.250 0.132 0.000 0.497 92 N N -0.420 118.276 118.700 -0.006 0.000 2.223 92 N HA -0.197 4.512 4.740 -0.051 0.000 0.185 92 N C -0.002 175.379 175.510 -0.215 0.000 1.016 92 N CA 1.591 54.584 53.050 -0.094 0.000 0.863 92 N CB 0.482 38.893 38.487 -0.127 0.000 0.983 92 N HN -0.182 8.207 8.380 0.016 0.000 0.429 93 A N -1.403 121.232 122.820 -0.308 0.000 2.366 93 A HA -0.017 3.540 4.320 -1.272 0.000 0.249 93 A C -1.481 175.969 177.584 -0.223 0.000 1.084 93 A CA 0.237 51.876 52.037 -0.663 0.000 0.794 93 A CB 0.719 19.363 19.000 -0.593 0.000 1.034 93 A HN -0.147 7.900 8.150 -0.143 0.017 0.491 94 H N -2.090 116.933 119.070 -0.079 0.000 2.941 94 H HA 0.077 4.475 4.556 -0.263 0.000 0.344 94 H C 0.749 176.126 175.328 0.081 0.000 1.235 94 H CA -1.085 54.930 56.048 -0.054 0.000 1.149 94 H CB 1.833 31.584 29.762 -0.019 0.000 1.885 94 H HN -0.127 7.717 8.280 -0.726 0.000 0.558 95 G N -0.107 108.764 108.800 0.117 0.000 2.579 95 G HA2 -0.270 3.742 3.960 0.086 0.000 0.222 95 G HA3 -0.270 3.785 3.960 0.159 0.000 0.222 95 G C -0.165 174.745 174.900 0.017 0.000 1.201 95 G CA 0.875 46.033 45.100 0.096 0.000 0.710 95 G HN 0.367 8.686 8.290 0.047 0.000 0.516 96 W N 0.290 121.573 121.300 -0.028 0.000 2.453 96 W HA -0.166 4.477 4.660 -0.028 0.000 0.289 96 W C -0.536 175.966 176.519 -0.029 0.000 1.215 96 W CA 0.329 57.647 57.345 -0.044 0.000 1.297 96 W CB 0.181 29.578 29.460 -0.106 0.000 1.113 96 W HN -0.731 7.417 8.180 0.095 0.089 0.551 97 Q N 0.475 119.446 119.800 -1.383 0.000 2.469 97 Q HA -0.194 3.034 4.340 -1.853 0.000 0.279 97 Q C -1.087 174.610 176.000 -0.505 0.000 1.097 97 Q CA 0.959 55.941 55.803 -1.369 0.000 0.951 97 Q CB 0.694 28.701 28.738 -1.219 0.000 1.297 97 Q HN -0.363 6.838 8.270 -1.783 0.000 0.465 98 E N 0.161 120.153 120.200 -0.347 0.000 2.392 98 E HA 0.144 4.393 4.350 -0.167 0.000 0.269 98 E C -1.093 175.421 176.600 -0.143 0.000 0.924 98 E CA -0.447 55.845 56.400 -0.180 0.000 0.784 98 E CB 2.354 31.988 29.700 -0.109 0.000 1.292 98 E HN 0.181 8.310 8.360 -0.386 0.000 0.447 99 D N -0.414 119.926 120.400 -0.101 0.000 9.888 99 D HA -0.267 4.334 4.640 -0.065 0.000 0.356 99 D C -0.987 175.261 176.300 -0.086 0.000 2.948 99 D CA 1.336 55.290 54.000 -0.077 0.000 2.242 99 D CB 0.469 41.234 40.800 -0.059 0.000 1.138 99 D HN -0.088 8.227 8.370 -0.092 0.000 1.101 100 K N 0.195 120.556 120.400 -0.065 0.000 2.354 100 K HA 0.245 4.520 4.320 -0.076 0.000 0.257 100 K C -0.816 175.754 176.600 -0.050 0.000 1.062 100 K CA -0.280 55.970 56.287 -0.062 0.000 0.971 100 K CB 0.174 32.644 32.500 -0.050 0.000 1.305 100 K HN 0.075 8.293 8.250 -0.053 0.000 0.449 101 L N 4.861 126.051 121.223 -0.055 0.000 2.316 101 L HA 0.289 4.611 4.340 -0.030 0.000 0.280 101 L C 0.101 176.951 176.870 -0.033 0.000 1.006 101 L CA 0.125 54.943 54.840 -0.038 0.000 0.836 101 L CB 0.887 42.927 42.059 -0.032 0.000 1.221 101 L HN 0.442 8.628 8.230 -0.073 0.000 0.418 102 S N 3.675 119.360 115.700 -0.025 0.000 2.877 102 S HA 0.075 4.532 4.470 -0.022 0.000 0.230 102 S C 0.460 175.053 174.600 -0.011 0.000 0.999 102 S CA -0.125 58.063 58.200 -0.020 0.000 0.866 102 S CB 1.125 64.313 63.200 -0.021 0.000 0.819 102 S HN 0.591 8.887 8.310 -0.022 0.000 0.607 103 G N 0.707 109.501 108.800 -0.010 0.000 2.347 103 G HA2 0.059 4.016 3.960 -0.004 0.000 0.477 103 G HA3 0.059 4.017 3.960 -0.003 0.000 0.477 103 G C -2.582 172.314 174.900 -0.006 0.000 1.349 103 G CA -0.768 44.329 45.100 -0.005 0.000 1.000 103 G HN -0.337 7.945 8.290 -0.012 0.000 0.605 104 P HA 0.064 4.481 4.420 -0.005 0.000 0.226 104 P C -0.743 176.555 177.300 -0.004 0.000 1.153 104 P CA 0.417 63.515 63.100 -0.004 0.000 0.777 104 P CB 0.563 32.261 31.700 -0.002 0.000 0.794 105 S N -1.075 114.623 115.700 -0.003 0.000 2.565 105 S HA 0.111 4.579 4.470 -0.003 0.000 0.290 105 S C -0.933 173.665 174.600 -0.004 0.000 1.150 105 S CA -0.375 57.823 58.200 -0.003 0.000 1.058 105 S CB 1.729 64.928 63.200 -0.001 0.000 1.032 105 S HN -0.403 7.856 8.310 -0.003 0.049 0.510 106 S N 2.989 118.686 115.700 -0.004 0.000 2.652 106 S HA 0.132 4.599 4.470 -0.006 0.000 0.273 106 S C -0.367 174.231 174.600 -0.004 0.000 1.172 106 S CA 0.722 58.919 58.200 -0.005 0.000 1.009 106 S CB 0.388 63.583 63.200 -0.007 0.000 1.094 106 S HN -0.012 8.296 8.310 -0.003 0.000 0.471 107 G N 0.000 108.798 108.800 -0.004 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 107 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 107 G HN 0.000 8.288 8.290 -0.004 0.000 0.925