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 1ywl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENKKSHYFY VLLCQDGSFY GGYTTEPERR LTEHNSGTGA KYTRLAKRRP DATA SEQUENCE VIMIHTEKFE TRSEATKAEA AFKKLTRKQK EQYLKTFHLE HHHHHH 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 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 0.733 120.698 120.200 -0.392 0.000 2.570 2 E HA -0.217 3.006 4.350 -1.877 0.000 0.263 2 E C -0.666 175.686 176.600 -0.413 0.000 1.390 2 E CA 1.425 57.274 56.400 -0.918 0.000 1.115 2 E CB 0.508 29.668 29.700 -0.900 0.000 0.970 2 E HN -0.223 7.935 8.360 -0.336 0.000 0.545 3 N N -1.990 116.500 118.700 -0.350 0.000 2.568 3 N HA -0.228 4.579 4.740 -0.018 -0.077 0.277 3 N C -1.637 173.912 175.510 0.063 0.000 1.200 3 N CA 1.173 54.183 53.050 -0.067 0.000 0.702 3 N CB -0.799 37.633 38.487 -0.091 0.000 0.889 3 N HN 0.297 8.345 8.380 -0.554 0.000 0.546 4 K N -0.432 120.100 120.400 0.220 0.000 2.095 4 K HA -0.009 4.388 4.320 0.129 0.000 0.325 4 K C -0.776 175.964 176.600 0.234 0.000 1.786 4 K CA -0.097 56.307 56.287 0.195 0.000 0.936 4 K CB -0.001 32.588 32.500 0.149 0.000 1.390 4 K HN -0.535 7.931 8.250 0.359 0.000 0.417 5 K N 2.664 123.170 120.400 0.176 0.000 2.035 5 K HA -0.317 4.087 4.320 0.141 0.000 0.469 5 K C -1.478 175.144 176.600 0.038 0.000 1.683 5 K CA 1.172 57.533 56.287 0.123 0.000 0.931 5 K CB -0.239 32.307 32.500 0.076 0.000 1.373 5 K HN 0.222 8.564 8.250 0.154 0.000 0.781 6 S N -3.321 112.359 115.700 -0.034 0.000 3.215 6 S HA -0.423 4.035 4.470 -0.172 -0.092 0.857 6 S C -0.496 173.962 174.600 -0.236 0.000 1.076 6 S CA 1.454 59.506 58.200 -0.246 0.000 1.173 6 S CB -0.156 62.740 63.200 -0.506 0.000 0.827 6 S HN -0.001 8.323 8.310 0.024 0.000 0.258 7 H N 4.099 123.033 119.070 -0.227 0.000 3.067 7 H HA 0.029 4.606 4.556 0.036 0.000 0.265 7 H C -0.084 175.074 175.328 -0.284 0.000 1.234 7 H CA -1.576 54.439 56.048 -0.054 0.000 1.452 7 H CB -0.140 29.779 29.762 0.261 0.000 1.527 7 H HN 0.146 8.387 8.280 -0.065 0.000 0.486 8 Y N 4.784 125.126 120.300 0.071 0.000 2.436 8 Y HA -0.153 4.300 4.550 -0.162 0.000 0.336 8 Y C -1.092 174.843 175.900 0.059 0.000 1.049 8 Y CA -0.006 58.079 58.100 -0.025 0.000 1.294 8 Y CB -0.053 38.421 38.460 0.024 0.000 1.179 8 Y HN 0.033 8.449 8.280 0.228 0.000 0.520 9 F N 7.667 127.503 119.950 -0.191 0.000 2.361 9 F HA 0.678 5.442 4.527 -0.009 -0.242 0.364 9 F C -1.960 173.881 175.800 0.067 0.000 1.120 9 F CA -2.439 55.490 58.000 -0.118 0.000 1.102 9 F CB 2.432 41.224 39.000 -0.346 0.000 1.183 9 F HN 1.072 9.134 8.300 -0.190 0.124 0.476 10 Y N 4.399 124.489 120.300 -0.350 0.000 2.376 10 Y HA 0.533 5.056 4.550 -0.045 0.000 0.340 10 Y C -2.363 173.361 175.900 -0.293 0.000 0.965 10 Y CA -3.620 54.361 58.100 -0.199 0.000 1.078 10 Y CB 2.183 40.576 38.460 -0.113 0.000 1.193 10 Y HN 0.265 8.109 8.280 -0.727 0.000 0.452 11 V N 4.264 124.148 119.914 -0.050 0.000 2.334 11 V HA 0.251 4.413 4.120 -0.159 -0.138 0.281 11 V C -0.842 175.285 176.094 0.055 0.000 1.016 11 V CA -0.960 61.345 62.300 0.008 0.000 0.832 11 V CB 0.703 32.709 31.823 0.305 0.000 0.999 11 V HN -0.120 8.154 8.190 0.141 0.000 0.439 12 L N 7.164 128.415 121.223 0.046 0.000 2.379 12 L HA 0.783 5.303 4.340 -0.022 -0.193 0.269 12 L C -0.908 175.879 176.870 -0.139 0.000 1.084 12 L CA -1.065 53.773 54.840 -0.004 0.000 0.802 12 L CB 1.963 44.053 42.059 0.052 0.000 1.175 12 L HN 0.031 8.209 8.230 0.077 0.099 0.448 13 L N -0.313 120.797 121.223 -0.188 0.000 2.470 13 L HA 0.659 5.061 4.340 -0.266 -0.221 0.268 13 L C -1.851 174.939 176.870 -0.133 0.000 0.964 13 L CA -0.929 53.751 54.840 -0.267 0.000 0.839 13 L CB 3.168 44.939 42.059 -0.481 0.000 1.276 13 L HN 0.480 8.703 8.230 -0.137 -0.076 0.403 14 C N 4.585 123.837 119.300 -0.079 0.000 2.547 14 C HA 0.701 5.304 4.460 -0.053 -0.175 0.411 14 C C 1.165 176.143 174.990 -0.019 0.000 1.424 14 C CA -3.825 55.166 59.018 -0.045 0.000 1.848 14 C CB 3.385 31.104 27.740 -0.035 0.000 2.062 14 C HN 0.016 8.212 8.230 -0.058 0.000 0.504 15 Q N -0.110 119.685 119.800 -0.009 0.000 2.488 15 Q HA -0.200 4.143 4.340 0.005 0.000 0.211 15 Q C -0.379 175.635 176.000 0.023 0.000 0.967 15 Q CA 2.539 58.345 55.803 0.005 0.000 0.926 15 Q CB -0.082 28.657 28.738 0.002 0.000 0.992 15 Q HN 0.622 8.883 8.270 -0.014 0.000 0.506 16 D N -2.322 118.095 120.400 0.028 0.000 2.388 16 D HA 0.137 4.802 4.640 0.042 0.000 0.221 16 D C -0.299 176.048 176.300 0.079 0.000 1.133 16 D CA -0.553 53.475 54.000 0.045 0.000 0.831 16 D CB -0.443 40.380 40.800 0.039 0.000 0.962 16 D HN -0.795 7.521 8.370 0.017 0.064 0.502 17 G N 0.362 109.217 108.800 0.091 0.000 2.352 17 G HA2 -0.428 3.637 3.960 0.174 0.000 0.283 17 G HA3 -0.428 3.645 3.960 0.187 0.000 0.283 17 G C -0.753 174.291 174.900 0.239 0.000 0.946 17 G CA 0.995 46.200 45.100 0.174 0.000 1.317 17 G HN -0.419 7.745 8.290 0.062 0.164 0.478 18 S N -0.181 115.629 115.700 0.183 0.000 2.601 18 S HA 0.169 4.814 4.470 0.292 0.000 0.312 18 S C -1.099 173.660 174.600 0.265 0.000 1.107 18 S CA -1.296 57.047 58.200 0.239 0.000 1.129 18 S CB 0.899 64.192 63.200 0.154 0.000 0.982 18 S HN -0.618 7.743 8.310 0.085 0.000 0.469 19 F N 8.399 128.452 119.950 0.171 0.000 2.405 19 F HA 0.323 5.226 4.527 0.206 -0.253 0.358 19 F C -0.010 175.944 175.800 0.256 0.000 1.151 19 F CA -0.689 57.434 58.000 0.205 0.000 1.161 19 F CB 0.172 39.273 39.000 0.168 0.000 1.245 19 F HN 0.532 9.230 8.300 0.664 0.000 0.545 20 Y N 7.251 127.622 120.300 0.117 0.000 2.700 20 Y HA 0.106 4.714 4.550 0.096 0.000 0.333 20 Y C -1.139 174.667 175.900 -0.157 0.000 1.036 20 Y CA -0.547 57.568 58.100 0.025 0.000 1.287 20 Y CB 0.703 39.142 38.460 -0.036 0.000 1.132 20 Y HN 0.256 8.706 8.280 0.284 0.000 0.510 21 G N 4.296 113.012 108.800 -0.140 0.000 2.347 21 G HA2 0.353 4.014 3.960 -0.948 0.000 0.314 21 G HA3 0.353 3.880 3.960 -0.722 0.000 0.314 21 G C -1.609 172.739 174.900 -0.921 0.000 1.126 21 G CA -0.869 43.794 45.100 -0.728 0.000 0.929 21 G HN -0.332 8.039 8.290 0.136 0.000 0.441 22 G N 2.526 110.590 108.800 -1.227 0.000 2.571 22 G HA2 0.427 4.143 3.960 -0.407 0.000 0.304 22 G HA3 0.427 3.963 3.960 -0.707 0.000 0.304 22 G C -3.013 171.585 174.900 -0.502 0.000 1.314 22 G CA -0.901 43.742 45.100 -0.761 0.000 0.975 22 G HN -0.286 6.950 8.290 -1.757 0.000 0.485 23 Y N -2.222 117.994 120.300 -0.140 0.000 2.328 23 Y HA 1.017 5.911 4.550 0.114 -0.275 0.333 23 Y C -1.313 174.627 175.900 0.066 0.000 0.958 23 Y CA -3.566 54.591 58.100 0.094 0.000 1.167 23 Y CB 1.389 40.033 38.460 0.306 0.000 1.151 23 Y HN 0.018 8.137 8.280 -0.269 0.000 0.470 24 T N 3.843 118.469 114.554 0.121 0.000 0.000 24 T HA 0.188 4.461 4.350 -0.129 0.000 0.000 24 T C -2.269 172.541 174.700 0.184 0.000 0.000 24 T CA -1.149 60.956 62.100 0.009 0.000 0.000 24 T CB 1.156 69.983 68.868 -0.069 0.000 0.000 24 T HN 0.279 8.692 8.240 0.288 0.000 0.000 25 T N -0.305 114.324 114.554 0.126 0.000 2.823 25 T HA 0.278 4.905 4.350 0.463 0.000 0.279 25 T C -0.406 174.334 174.700 0.067 0.000 0.998 25 T CA -0.885 61.346 62.100 0.219 0.000 0.994 25 T CB 1.454 70.439 68.868 0.196 0.000 0.960 25 T HN -0.009 8.251 8.240 0.033 0.000 0.448 26 E N 0.899 121.094 120.200 -0.008 0.000 2.266 26 E HA -0.251 4.240 4.350 -0.153 -0.232 0.209 26 E C -1.436 175.087 176.600 -0.129 0.000 1.286 26 E CA 0.171 56.516 56.400 -0.092 0.000 0.677 26 E CB -1.780 27.894 29.700 -0.043 0.000 1.173 26 E HN 0.381 8.782 8.360 -0.034 -0.061 0.384 27 P HA -0.077 4.203 4.420 -0.233 0.000 0.227 27 P C 0.804 177.941 177.300 -0.271 0.000 1.161 27 P CA 1.804 64.714 63.100 -0.317 0.000 0.788 27 P CB 0.164 31.476 31.700 -0.647 0.000 0.822 28 E N -1.069 118.989 120.200 -0.236 0.000 2.085 28 E HA -0.371 3.863 4.350 -0.194 0.000 0.194 28 E C 2.427 178.951 176.600 -0.126 0.000 0.994 28 E CA 3.724 60.017 56.400 -0.179 0.000 0.801 28 E CB -0.849 28.756 29.700 -0.160 0.000 0.743 28 E HN 0.085 8.275 8.360 -0.246 0.023 0.453 29 R N -1.664 118.773 120.500 -0.107 0.000 2.075 29 R HA -0.138 4.161 4.340 -0.069 0.000 0.226 29 R C 2.555 178.822 176.300 -0.056 0.000 1.114 29 R CA 2.948 59.005 56.100 -0.072 0.000 0.972 29 R CB -0.047 30.218 30.300 -0.057 0.000 0.869 29 R HN -0.589 7.612 8.270 -0.115 0.000 0.437 30 R N 0.179 120.640 120.500 -0.064 0.000 2.115 30 R HA -0.249 4.081 4.340 -0.016 0.000 0.230 30 R C 2.256 178.548 176.300 -0.013 0.000 1.111 30 R CA 3.079 59.159 56.100 -0.034 0.000 0.976 30 R CB 0.008 30.286 30.300 -0.038 0.000 0.870 30 R HN -0.597 7.557 8.270 -0.088 0.063 0.445 31 L N -0.239 120.949 121.223 -0.058 0.000 1.971 31 L HA -0.227 4.122 4.340 0.014 0.000 0.208 31 L C 1.424 178.305 176.870 0.017 0.000 1.083 31 L CA 3.382 58.205 54.840 -0.028 0.000 0.753 31 L CB -0.091 41.902 42.059 -0.110 0.000 0.893 31 L HN 0.649 8.686 8.230 -0.109 0.128 0.436 32 T N 0.229 114.761 114.554 -0.036 0.000 2.680 32 T HA -0.528 3.792 4.350 -0.051 0.000 0.268 32 T C 1.605 176.285 174.700 -0.034 0.000 1.033 32 T CA 4.781 66.853 62.100 -0.047 0.000 1.152 32 T CB -0.325 68.501 68.868 -0.070 0.000 0.859 32 T HN -0.541 7.659 8.240 -0.067 0.000 0.452 33 E N 0.555 120.747 120.200 -0.014 0.000 2.033 33 E HA -0.448 3.887 4.350 -0.025 0.000 0.199 33 E C 1.383 177.990 176.600 0.011 0.000 1.011 33 E CA 3.184 59.582 56.400 -0.004 0.000 0.815 33 E CB -0.166 29.539 29.700 0.009 0.000 0.755 33 E HN -0.368 7.977 8.360 -0.017 0.005 0.451 34 H N -0.458 118.592 119.070 -0.033 0.000 2.265 34 H HA -0.336 4.211 4.556 -0.015 0.000 0.295 34 H C 2.373 177.679 175.328 -0.036 0.000 1.084 34 H CA 3.537 59.570 56.048 -0.025 0.000 1.261 34 H CB -0.007 29.745 29.762 -0.017 0.000 1.360 34 H HN -0.450 7.925 8.280 0.159 0.000 0.487 35 N N -0.577 117.944 118.700 -0.298 0.000 2.021 35 N HA -0.338 4.068 4.740 -0.556 0.000 0.198 35 N C 1.247 176.615 175.510 -0.236 0.000 1.041 35 N CA 3.317 56.170 53.050 -0.327 0.000 0.862 35 N CB -0.097 38.314 38.487 -0.127 0.000 1.048 35 N HN -0.426 7.958 8.380 0.006 0.000 0.427 36 S N -2.942 112.671 115.700 -0.145 0.000 2.699 36 S HA 0.030 4.434 4.470 -0.110 0.000 0.251 36 S C -0.181 174.367 174.600 -0.086 0.000 1.179 36 S CA -0.188 57.947 58.200 -0.107 0.000 1.200 36 S CB -0.478 62.668 63.200 -0.089 0.000 0.848 36 S HN 0.238 8.362 8.310 -0.112 0.119 0.472 37 G N 1.127 109.859 108.800 -0.114 0.000 2.766 37 G HA2 0.314 4.247 3.960 -0.045 0.000 0.201 37 G HA3 0.314 4.282 3.960 -0.055 -0.042 0.201 37 G C 0.828 175.686 174.900 -0.071 0.000 1.177 37 G CA 0.674 45.731 45.100 -0.071 0.000 0.773 37 G HN -0.233 7.790 8.290 -0.183 0.158 0.648 38 T N 4.017 118.505 114.554 -0.110 0.000 2.580 38 T HA -0.271 4.055 4.350 -0.040 0.000 0.265 38 T C 0.838 175.500 174.700 -0.063 0.000 1.063 38 T CA 3.341 65.394 62.100 -0.078 0.000 1.170 38 T CB 0.326 69.129 68.868 -0.107 0.000 0.863 38 T HN -0.509 7.619 8.240 -0.187 0.000 0.418 39 G N -0.746 108.005 108.800 -0.082 0.000 2.682 39 G HA2 0.100 4.035 3.960 -0.042 0.000 0.300 39 G HA3 0.100 4.034 3.960 -0.043 0.000 0.300 39 G C -2.451 172.412 174.900 -0.061 0.000 1.396 39 G CA 0.608 45.675 45.100 -0.055 0.000 1.104 39 G HN -0.092 8.127 8.290 -0.120 0.000 0.587 40 A N 2.912 125.706 122.820 -0.043 0.000 2.522 40 A HA 0.184 4.487 4.320 -0.028 0.000 0.291 40 A C -1.695 175.886 177.584 -0.005 0.000 1.039 40 A CA 0.179 52.196 52.037 -0.034 0.000 0.643 40 A CB 1.079 20.041 19.000 -0.064 0.000 1.310 40 A HN -0.239 7.892 8.150 -0.031 0.000 0.436 41 K N -0.307 120.107 120.400 0.023 0.000 2.469 41 K HA 0.093 4.454 4.320 0.067 0.000 0.228 41 K C -0.378 176.323 176.600 0.169 0.000 1.266 41 K CA 0.239 56.573 56.287 0.079 0.000 0.775 41 K CB 0.529 33.072 32.500 0.072 0.000 1.582 41 K HN 0.217 8.477 8.250 0.018 0.000 0.415 42 Y N -0.211 120.071 120.300 -0.029 0.000 2.422 42 Y HA 0.143 4.676 4.550 -0.029 0.000 0.344 42 Y C -1.329 174.555 175.900 -0.028 0.000 1.097 42 Y CA 0.167 58.251 58.100 -0.027 0.000 1.307 42 Y CB 0.840 39.287 38.460 -0.023 0.000 1.102 42 Y HN -0.170 8.204 8.280 0.157 0.000 0.520 43 T N 5.720 120.217 114.554 -0.094 0.000 3.262 43 T HA 0.230 4.565 4.350 -0.025 0.000 0.336 43 T C 0.081 174.709 174.700 -0.120 0.000 0.911 43 T CA -0.843 61.218 62.100 -0.065 0.000 1.154 43 T CB 1.135 69.986 68.868 -0.028 0.000 1.007 43 T HN -0.206 7.924 8.240 -0.183 0.000 0.488 44 R N 3.452 123.868 120.500 -0.140 0.000 2.052 44 R HA 0.029 4.278 4.340 -0.152 0.000 0.224 44 R C 1.167 177.418 176.300 -0.083 0.000 1.149 44 R CA 1.327 57.347 56.100 -0.133 0.000 0.962 44 R CB 0.161 30.376 30.300 -0.143 0.000 0.856 44 R HN 0.138 8.330 8.270 -0.130 0.000 0.433 45 L N -1.741 119.446 121.223 -0.059 0.000 1.991 45 L HA -0.205 4.109 4.340 -0.044 0.000 0.221 45 L C -0.371 176.473 176.870 -0.043 0.000 1.079 45 L CA 0.972 55.786 54.840 -0.043 0.000 0.778 45 L CB -0.803 41.240 42.059 -0.027 0.000 0.893 45 L HN -0.486 7.713 8.230 -0.052 0.000 0.437 46 A N -1.412 121.383 122.820 -0.041 0.000 1.554 46 A HA -0.165 4.133 4.320 -0.036 0.000 0.210 46 A C -0.390 177.175 177.584 -0.031 0.000 1.250 46 A CA 0.312 52.326 52.037 -0.039 0.000 0.617 46 A CB -0.614 18.357 19.000 -0.048 0.000 1.224 46 A HN -0.221 7.906 8.150 -0.038 0.000 0.190 47 K N 3.210 123.596 120.400 -0.024 0.000 2.054 47 K HA -0.114 4.194 4.320 -0.021 0.000 0.207 47 K C 0.224 176.812 176.600 -0.020 0.000 1.031 47 K CA 0.462 56.737 56.287 -0.020 0.000 0.952 47 K CB 0.269 32.760 32.500 -0.014 0.000 0.775 47 K HN 0.079 8.316 8.250 -0.022 0.000 0.447 48 R N 0.790 121.279 120.500 -0.018 0.000 2.619 48 R HA -0.283 4.049 4.340 -0.014 0.000 0.268 48 R C -0.034 176.253 176.300 -0.020 0.000 0.990 48 R CA 0.704 56.794 56.100 -0.017 0.000 1.092 48 R CB 0.027 30.318 30.300 -0.016 0.000 0.935 48 R HN -0.140 8.120 8.270 -0.017 0.000 0.415 49 R N 0.865 121.354 120.500 -0.018 0.000 2.730 49 R HA -0.184 4.145 4.340 -0.019 0.000 0.290 49 R C -2.289 173.993 176.300 -0.029 0.000 0.964 49 R CA -0.397 55.690 56.100 -0.022 0.000 0.782 49 R CB -0.903 29.384 30.300 -0.023 0.000 2.060 49 R HN 0.332 8.594 8.270 -0.014 0.000 0.503 50 P HA 0.124 4.523 4.420 -0.034 0.000 0.278 50 P C -1.631 175.642 177.300 -0.045 0.000 1.238 50 P CA -0.886 62.194 63.100 -0.034 0.000 0.794 50 P CB 0.679 32.361 31.700 -0.030 0.000 0.955 51 V N -3.611 116.274 119.914 -0.048 0.000 2.407 51 V HA 0.353 4.546 4.120 -0.064 -0.111 0.291 51 V C -0.942 175.118 176.094 -0.057 0.000 1.018 51 V CA -2.384 59.883 62.300 -0.056 0.000 0.842 51 V CB 1.390 33.182 31.823 -0.051 0.000 0.996 51 V HN -0.218 7.946 8.190 -0.044 0.000 0.426 52 I N 2.303 122.830 120.570 -0.072 0.000 2.693 52 I HA 0.562 4.694 4.170 -0.063 0.000 0.303 52 I C -2.102 173.963 176.117 -0.088 0.000 1.025 52 I CA -1.793 59.461 61.300 -0.078 0.000 1.086 52 I CB 4.161 42.111 38.000 -0.085 0.000 1.268 52 I HN 0.585 8.630 8.210 -0.086 0.113 0.440 53 M N 6.310 125.863 119.600 -0.077 0.000 2.125 53 M HA 0.434 5.044 4.480 -0.059 -0.166 0.321 53 M C -0.622 175.607 176.300 -0.119 0.000 0.983 53 M CA -0.595 54.665 55.300 -0.066 0.000 0.934 53 M CB 2.134 34.721 32.600 -0.022 0.000 1.542 53 M HN 0.234 8.482 8.290 -0.070 0.000 0.424 54 I N 1.442 121.890 120.570 -0.203 0.000 4.181 54 I HA 0.338 4.344 4.170 -0.275 0.000 0.331 54 I C -1.158 174.662 176.117 -0.494 0.000 1.312 54 I CA -0.087 60.989 61.300 -0.375 0.000 1.146 54 I CB 1.313 39.035 38.000 -0.463 0.000 1.074 54 I HN 0.254 8.353 8.210 -0.185 0.000 0.402 55 H N 0.920 120.016 119.070 0.043 0.000 2.600 55 H HA 0.396 4.999 4.556 0.080 0.000 0.357 55 H C -1.107 174.289 175.328 0.115 0.000 1.106 55 H CA -0.561 55.549 56.048 0.104 0.000 1.193 55 H CB 3.329 33.212 29.762 0.203 0.000 1.594 55 H HN -0.629 7.643 8.280 -0.013 0.000 0.526 56 T N 0.589 115.285 114.554 0.238 0.000 3.355 56 T HA 0.332 4.802 4.350 0.199 0.000 0.324 56 T C -1.321 173.468 174.700 0.149 0.000 0.932 56 T CA -0.423 61.786 62.100 0.181 0.000 1.032 56 T CB 1.645 70.588 68.868 0.125 0.000 1.027 56 T HN 0.272 8.658 8.240 0.243 0.000 0.456 57 E N 3.884 124.159 120.200 0.125 0.000 2.388 57 E HA 0.307 4.667 4.350 0.016 0.000 0.280 57 E C -2.451 174.038 176.600 -0.185 0.000 1.019 57 E CA -0.075 56.320 56.400 -0.010 0.000 0.806 57 E CB 4.150 33.799 29.700 -0.085 0.000 1.246 57 E HN 0.238 8.704 8.360 0.176 0.000 0.443 58 K N 0.156 120.389 120.400 -0.278 0.000 2.350 58 K HA 0.753 4.792 4.320 -0.814 -0.208 0.241 58 K C -1.697 174.616 176.600 -0.478 0.000 0.994 58 K CA -1.844 54.119 56.287 -0.540 0.000 0.839 58 K CB 3.041 35.287 32.500 -0.422 0.000 1.244 58 K HN 0.143 8.297 8.250 -0.160 0.000 0.443 59 F N -1.602 118.278 119.950 -0.116 0.000 2.520 59 F HA 0.326 4.762 4.527 -0.152 0.000 0.322 59 F C -0.495 175.175 175.800 -0.217 0.000 1.103 59 F CA -2.458 55.450 58.000 -0.154 0.000 0.926 59 F CB 2.485 41.404 39.000 -0.134 0.000 1.154 59 F HN 0.515 8.400 8.300 -0.482 0.127 0.453 60 E N 3.694 123.890 120.200 -0.006 0.000 2.075 60 E HA -0.013 4.262 4.350 -0.125 0.000 0.190 60 E C 0.493 177.012 176.600 -0.135 0.000 0.969 60 E CA 2.213 58.560 56.400 -0.088 0.000 0.815 60 E CB 0.991 30.659 29.700 -0.053 0.000 0.776 60 E HN 0.839 9.223 8.360 0.041 0.000 0.457 61 T N -2.730 111.762 114.554 -0.103 0.000 2.912 61 T HA 0.286 4.558 4.350 -0.130 0.000 0.280 61 T C 0.845 175.445 174.700 -0.166 0.000 0.989 61 T CA -1.819 60.208 62.100 -0.123 0.000 0.995 61 T CB 1.706 70.526 68.868 -0.080 0.000 1.077 61 T HN -0.435 7.768 8.240 -0.060 0.000 0.531 62 R N -0.030 120.388 120.500 -0.137 0.000 2.080 62 R HA -0.198 4.063 4.340 -0.133 0.000 0.222 62 R C 1.649 177.867 176.300 -0.137 0.000 1.107 62 R CA 2.960 58.991 56.100 -0.115 0.000 0.980 62 R CB -0.154 30.121 30.300 -0.042 0.000 0.879 62 R HN 0.464 8.672 8.270 -0.104 0.000 0.439 63 S N -0.276 115.354 115.700 -0.117 0.000 2.404 63 S HA -0.349 4.055 4.470 -0.110 0.000 0.230 63 S C 2.214 176.701 174.600 -0.188 0.000 1.046 63 S CA 3.841 61.967 58.200 -0.124 0.000 1.135 63 S CB -0.570 62.575 63.200 -0.092 0.000 1.056 63 S HN 0.041 8.295 8.310 -0.094 0.000 0.426 64 E N 0.006 120.082 120.200 -0.207 0.000 2.130 64 E HA -0.341 3.858 4.350 -0.250 0.000 0.196 64 E C 2.118 178.381 176.600 -0.561 0.000 0.998 64 E CA 2.620 58.837 56.400 -0.305 0.000 0.806 64 E CB -0.309 29.246 29.700 -0.242 0.000 0.738 64 E HN -0.548 7.716 8.360 -0.160 0.000 0.459 65 A N 0.224 122.722 122.820 -0.537 0.000 1.828 65 A HA -0.372 3.104 4.320 -1.407 0.000 0.215 65 A C 1.762 179.030 177.584 -0.527 0.000 1.203 65 A CA 3.319 54.949 52.037 -0.677 0.000 0.614 65 A CB -1.142 17.734 19.000 -0.207 0.000 0.844 65 A HN -0.628 7.212 8.150 -0.342 0.105 0.445 66 T N -0.337 114.018 114.554 -0.331 0.000 2.848 66 T HA -0.359 4.058 4.350 -0.288 -0.240 0.269 66 T C 2.360 176.915 174.700 -0.242 0.000 1.081 66 T CA 3.770 65.717 62.100 -0.256 0.000 1.125 66 T CB -0.442 68.335 68.868 -0.152 0.000 0.848 66 T HN 0.293 8.275 8.240 -0.249 0.108 0.503 67 K N 0.615 120.847 120.400 -0.280 0.000 2.137 67 K HA -0.106 4.104 4.320 -0.184 0.000 0.202 67 K C 1.435 177.859 176.600 -0.294 0.000 1.052 67 K CA 2.686 58.828 56.287 -0.242 0.000 0.961 67 K CB -0.061 32.313 32.500 -0.210 0.000 0.741 67 K HN -0.071 7.839 8.250 -0.320 0.147 0.452 68 A N -0.429 122.114 122.820 -0.462 0.000 1.972 68 A HA -0.161 3.944 4.320 -0.357 0.000 0.219 68 A C 2.303 179.683 177.584 -0.339 0.000 1.169 68 A CA 2.819 54.544 52.037 -0.520 0.000 0.635 68 A CB -0.504 17.835 19.000 -1.102 0.000 0.810 68 A HN 0.525 8.095 8.150 -0.589 0.226 0.446 69 E N -2.729 117.293 120.200 -0.297 0.000 2.122 69 E HA -0.266 4.065 4.350 -0.033 0.000 0.190 69 E C 1.891 178.528 176.600 0.061 0.000 0.977 69 E CA 1.975 58.325 56.400 -0.083 0.000 0.820 69 E CB -0.217 29.386 29.700 -0.163 0.000 0.770 69 E HN 0.181 8.304 8.360 -0.378 0.011 0.462 70 A N 0.691 123.475 122.820 -0.060 0.000 1.849 70 A HA -0.380 3.931 4.320 -0.014 0.000 0.217 70 A C 2.381 179.937 177.584 -0.048 0.000 1.202 70 A CA 3.028 55.037 52.037 -0.047 0.000 0.629 70 A CB -0.812 18.134 19.000 -0.090 0.000 0.834 70 A HN -0.456 7.534 8.150 -0.139 0.077 0.447 71 A N -0.899 121.853 122.820 -0.113 0.000 1.908 71 A HA -0.262 3.961 4.320 -0.162 0.000 0.218 71 A C 1.221 178.729 177.584 -0.128 0.000 1.181 71 A CA 2.789 54.720 52.037 -0.177 0.000 0.627 71 A CB -0.654 18.151 19.000 -0.325 0.000 0.818 71 A HN -0.028 8.032 8.150 -0.151 0.000 0.445 72 F N -3.281 116.550 119.950 -0.198 0.000 2.641 72 F HA -0.301 4.168 4.527 -0.097 0.000 0.298 72 F C 0.188 175.967 175.800 -0.035 0.000 1.146 72 F CA 1.470 59.423 58.000 -0.077 0.000 1.464 72 F CB 0.091 39.113 39.000 0.038 0.000 1.101 72 F HN -0.593 7.702 8.300 0.087 0.058 0.585 73 K N -2.525 117.891 120.400 0.027 0.000 2.262 73 K HA -0.145 4.125 4.320 -0.084 0.000 0.200 73 K C 1.197 177.718 176.600 -0.131 0.000 1.049 73 K CA 1.738 58.003 56.287 -0.037 0.000 0.979 73 K CB 0.195 32.730 32.500 0.058 0.000 0.773 73 K HN 0.131 8.189 8.250 0.062 0.228 0.474 74 K N -1.932 118.388 120.400 -0.134 0.000 2.141 74 K HA -0.039 4.212 4.320 -0.114 0.000 0.202 74 K C 0.714 177.213 176.600 -0.169 0.000 1.045 74 K CA 0.884 57.092 56.287 -0.132 0.000 0.971 74 K CB 1.060 33.495 32.500 -0.108 0.000 0.795 74 K HN -0.549 7.500 8.250 -0.122 0.128 0.459 75 L N -0.869 120.235 121.223 -0.199 0.000 2.473 75 L HA -0.146 4.353 4.340 -0.161 -0.256 0.280 75 L C 0.035 176.754 176.870 -0.252 0.000 1.266 75 L CA 0.680 55.398 54.840 -0.203 0.000 0.824 75 L CB 0.515 42.452 42.059 -0.204 0.000 1.091 75 L HN 0.144 8.146 8.230 -0.200 0.107 0.534 76 T N -2.910 111.510 114.554 -0.222 0.000 2.804 76 T HA 0.250 4.413 4.350 -0.312 0.000 0.272 76 T C 0.819 175.303 174.700 -0.361 0.000 0.986 76 T CA -2.553 59.385 62.100 -0.270 0.000 0.999 76 T CB 2.321 71.074 68.868 -0.193 0.000 1.307 76 T HN -0.371 7.866 8.240 -0.172 -0.101 0.586 77 R N -0.161 120.038 120.500 -0.501 0.000 2.303 77 R HA -0.327 3.141 4.340 -1.453 0.000 0.225 77 R C 1.350 177.362 176.300 -0.481 0.000 1.114 77 R CA 3.072 58.600 56.100 -0.953 0.000 1.007 77 R CB -0.480 29.233 30.300 -0.978 0.000 0.861 77 R HN 0.477 8.505 8.270 -0.404 0.000 0.471 78 K N 0.217 120.480 120.400 -0.228 0.000 2.118 78 K HA -0.056 4.250 4.320 -0.024 0.000 0.214 78 K C 1.772 178.368 176.600 -0.007 0.000 1.023 78 K CA 2.716 58.961 56.287 -0.070 0.000 0.948 78 K CB -0.480 31.991 32.500 -0.049 0.000 0.851 78 K HN -0.059 7.994 8.250 -0.225 0.063 0.455 79 Q N -1.058 118.726 119.800 -0.027 0.000 2.197 79 Q HA -0.403 3.964 4.340 0.046 0.000 0.211 79 Q C 2.625 178.690 176.000 0.108 0.000 0.993 79 Q CA 4.377 60.190 55.803 0.017 0.000 0.883 79 Q CB -0.431 28.279 28.738 -0.047 0.000 0.916 79 Q HN 0.237 8.469 8.270 -0.064 0.000 0.418 80 K N -1.231 119.208 120.400 0.066 0.000 2.002 80 K HA -0.408 4.144 4.320 0.387 0.000 0.209 80 K C 2.101 178.845 176.600 0.240 0.000 1.048 80 K CA 3.909 60.310 56.287 0.191 0.000 0.930 80 K CB -0.451 32.099 32.500 0.084 0.000 0.714 80 K HN 0.156 8.365 8.250 -0.053 0.008 0.438 81 E N -0.670 119.700 120.200 0.283 0.000 2.048 81 E HA -0.420 4.400 4.350 0.783 0.000 0.202 81 E C 2.490 179.300 176.600 0.349 0.000 1.021 81 E CA 3.347 60.013 56.400 0.443 0.000 0.825 81 E CB -0.461 29.428 29.700 0.316 0.000 0.756 81 E HN -0.463 7.919 8.360 0.157 0.073 0.454 82 Q N -0.781 119.163 119.800 0.240 0.000 2.016 82 Q HA -0.279 4.182 4.340 0.201 0.000 0.200 82 Q C 2.253 178.404 176.000 0.252 0.000 0.978 82 Q CA 3.396 59.327 55.803 0.212 0.000 0.833 82 Q CB -0.119 28.714 28.738 0.158 0.000 0.895 82 Q HN -0.445 7.942 8.270 0.195 0.000 0.427 83 Y N 0.843 121.211 120.300 0.114 0.000 2.172 83 Y HA -0.429 4.176 4.550 0.092 0.000 0.280 83 Y C 1.060 177.048 175.900 0.147 0.000 1.209 83 Y CA 2.771 60.928 58.100 0.095 0.000 1.171 83 Y CB -0.360 38.121 38.460 0.035 0.000 0.965 83 Y HN 0.489 8.836 8.280 0.328 0.130 0.520 84 L N -3.718 117.454 121.223 -0.084 0.000 2.145 84 L HA -0.147 3.983 4.340 -0.350 0.000 0.201 84 L C 1.952 178.960 176.870 0.230 0.000 1.075 84 L CA 2.437 57.226 54.840 -0.084 0.000 0.773 84 L CB 0.184 42.265 42.059 0.037 0.000 0.936 84 L HN -0.174 8.116 8.230 0.112 0.008 0.451 85 K N 0.964 121.526 120.400 0.271 0.000 2.059 85 K HA -0.418 4.076 4.320 0.291 0.000 0.212 85 K C 2.187 178.944 176.600 0.262 0.000 1.050 85 K CA 3.865 60.311 56.287 0.265 0.000 0.927 85 K CB -0.447 32.176 32.500 0.206 0.000 0.714 85 K HN 0.409 8.678 8.250 0.297 0.160 0.447 86 T N -0.436 114.254 114.554 0.226 0.000 2.778 86 T HA -0.338 4.106 4.350 0.156 0.000 0.269 86 T C 1.919 176.749 174.700 0.215 0.000 1.050 86 T CA 4.270 66.489 62.100 0.198 0.000 1.137 86 T CB -0.025 68.964 68.868 0.202 0.000 0.860 86 T HN 0.604 8.843 8.240 0.220 0.133 0.468 87 F N 0.907 120.923 119.950 0.111 0.000 2.317 87 F HA -0.156 4.443 4.527 0.119 0.000 0.293 87 F C 0.399 176.273 175.800 0.123 0.000 1.085 87 F CA 2.032 60.098 58.000 0.111 0.000 1.390 87 F CB 0.927 39.967 39.000 0.066 0.000 1.077 87 F HN -0.107 8.255 8.300 0.375 0.163 0.517 88 H N 0.410 119.670 119.070 0.317 0.000 2.321 88 H HA -0.303 4.419 4.556 0.278 0.000 0.300 88 H C 1.513 176.874 175.328 0.055 0.000 1.087 88 H CA 3.640 59.812 56.048 0.206 0.000 1.319 88 H CB 0.791 30.660 29.762 0.179 0.000 1.379 88 H HN 0.140 8.527 8.280 0.512 0.200 0.501 89 L N -1.354 119.887 121.223 0.030 0.000 1.976 89 L HA -0.379 3.890 4.340 -0.119 0.000 0.223 89 L C 1.090 177.827 176.870 -0.223 0.000 1.081 89 L CA 2.658 57.448 54.840 -0.084 0.000 0.784 89 L CB 0.237 42.312 42.059 0.025 0.000 0.896 89 L HN 0.621 8.866 8.230 0.214 0.113 0.438 90 E N -3.531 116.564 120.200 -0.176 0.000 2.620 90 E HA -0.042 4.144 4.350 -0.272 0.000 0.255 90 E C -1.727 174.727 176.600 -0.244 0.000 1.346 90 E CA 0.029 56.295 56.400 -0.223 0.000 1.013 90 E CB 1.145 30.766 29.700 -0.132 0.000 1.131 90 E HN -0.343 7.955 8.360 -0.103 0.000 0.608 91 H N -3.989 114.836 119.070 -0.407 0.000 2.941 91 H HA 0.348 4.694 4.556 -0.350 0.000 0.291 91 H C -1.669 173.397 175.328 -0.437 0.000 1.361 91 H CA -0.817 55.009 56.048 -0.371 0.000 1.606 91 H CB 0.349 29.950 29.762 -0.269 0.000 1.848 91 H HN -0.007 8.216 8.280 -0.095 0.000 0.601 92 H N 4.643 123.649 119.070 -0.106 0.000 3.078 92 H HA 0.451 4.901 4.556 -0.178 0.000 0.319 92 H C -1.327 174.019 175.328 0.029 0.000 0.995 92 H CA 0.113 56.101 56.048 -0.101 0.000 1.417 92 H CB 0.182 29.894 29.762 -0.082 0.000 1.598 92 H HN 0.059 8.233 8.280 -0.175 0.000 0.515 93 H N 1.787 120.948 119.070 0.151 0.000 3.120 93 H HA -0.055 4.631 4.556 0.216 0.000 0.314 93 H C -1.139 174.344 175.328 0.259 0.000 1.151 93 H CA 0.026 56.199 56.048 0.209 0.000 1.404 93 H CB 1.355 31.273 29.762 0.261 0.000 2.031 93 H HN 0.363 8.759 8.280 0.193 0.000 0.513 94 H N 3.205 122.425 119.070 0.250 0.000 4.036 94 H HA -0.418 4.266 4.556 0.213 0.000 0.272 94 H C -1.199 174.276 175.328 0.245 0.000 0.657 94 H CA 0.219 56.403 56.048 0.226 0.000 0.775 94 H CB 0.188 30.073 29.762 0.205 0.000 1.255 94 H HN 0.510 8.968 8.280 0.297 0.000 0.307 95 H N 1.021 120.286 119.070 0.324 0.000 2.881 95 H HA -0.377 4.280 4.556 0.168 0.000 0.307 95 H C -1.265 174.157 175.328 0.157 0.000 1.064 95 H CA 0.975 57.120 56.048 0.161 0.000 1.094 95 H CB 0.564 30.344 29.762 0.030 0.000 1.048 95 H HN 0.120 8.768 8.280 0.614 0.000 0.783 96 H N 0.000 119.120 119.070 0.084 0.000 2.539 96 H HA 0.000 4.592 4.556 0.061 0.000 0.296 96 H CA 0.000 56.065 56.048 0.029 0.000 1.023 96 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 96 H HN 0.000 8.370 8.280 0.150 0.000 0.496