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 2d8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMKF QAPARETCVE CQKTVYPMER LLANQQVFHI SCFRCSYCNN DATA SEQUENCE KLSLGTYASL HGRIYCKPHF NQLFKSKGNY DEGFGSGPSS 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 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 3.041 118.734 115.700 -0.013 0.000 2.733 2 S HA 0.515 4.976 4.470 -0.016 0.000 0.307 2 S C -1.101 173.486 174.600 -0.021 0.000 1.127 2 S CA 0.070 58.260 58.200 -0.016 0.000 1.097 2 S CB 0.397 63.588 63.200 -0.015 0.000 1.003 2 S HN 0.017 8.320 8.310 -0.012 0.000 0.477 3 S N 3.506 119.191 115.700 -0.025 0.000 2.685 3 S HA 0.384 4.831 4.470 -0.038 0.000 0.282 3 S C -0.969 173.608 174.600 -0.039 0.000 1.159 3 S CA 0.478 58.658 58.200 -0.033 0.000 0.833 3 S CB 0.853 64.035 63.200 -0.029 0.000 1.151 3 S HN 0.138 8.434 8.310 -0.022 0.000 0.485 4 G N 1.428 110.197 108.800 -0.053 0.000 5.114 4 G HA2 0.066 4.000 3.960 -0.043 0.000 0.209 4 G HA3 0.066 3.991 3.960 -0.059 0.000 0.209 4 G C -1.861 172.994 174.900 -0.074 0.000 1.021 4 G CA 0.494 45.560 45.100 -0.056 0.000 0.608 4 G HN 0.039 8.293 8.290 -0.060 0.000 0.360 5 S N 0.943 116.605 115.700 -0.064 0.000 2.548 5 S HA 0.394 4.815 4.470 -0.082 0.000 0.286 5 S C -1.141 173.437 174.600 -0.038 0.000 1.098 5 S CA -0.235 57.924 58.200 -0.069 0.000 0.930 5 S CB 0.847 63.996 63.200 -0.085 0.000 1.070 5 S HN 0.000 8.280 8.310 -0.050 0.000 0.480 6 S N 1.632 117.316 115.700 -0.027 0.000 2.584 6 S HA 0.209 4.674 4.470 -0.007 0.000 0.282 6 S C -1.442 173.158 174.600 0.001 0.000 1.138 6 S CA 0.743 58.936 58.200 -0.010 0.000 0.987 6 S CB 1.013 64.207 63.200 -0.010 0.000 1.137 6 S HN 0.191 8.481 8.310 -0.033 0.000 0.457 7 G N 2.871 111.677 108.800 0.010 0.000 2.459 7 G HA2 -0.178 3.796 3.960 0.022 0.000 0.685 7 G HA3 -0.178 3.796 3.960 0.023 0.000 0.685 7 G C -1.852 173.066 174.900 0.029 0.000 1.303 7 G CA -0.733 44.379 45.100 0.021 0.000 0.907 7 G HN -0.138 8.157 8.290 0.009 0.000 0.632 8 M N 1.385 121.004 119.600 0.033 0.000 2.383 8 M HA 0.121 4.619 4.480 0.031 0.000 0.337 8 M C -0.632 175.692 176.300 0.040 0.000 1.422 8 M CA 0.533 55.852 55.300 0.031 0.000 1.333 8 M CB 0.140 32.753 32.600 0.021 0.000 1.488 8 M HN 0.001 8.311 8.290 0.034 0.000 0.454 9 K N 3.045 123.484 120.400 0.065 0.000 2.711 9 K HA 0.067 4.423 4.320 0.059 0.000 0.294 9 K C -1.217 175.504 176.600 0.202 0.000 1.037 9 K CA 0.006 56.350 56.287 0.095 0.000 0.858 9 K CB 1.964 34.520 32.500 0.094 0.000 1.521 9 K HN -0.013 8.280 8.250 0.071 0.000 0.386 10 F N 0.252 120.191 119.950 -0.018 0.000 3.006 10 F HA -0.201 4.315 4.527 -0.018 0.000 0.318 10 F C -1.538 174.248 175.800 -0.022 0.000 0.936 10 F CA 0.007 57.997 58.000 -0.018 0.000 1.151 10 F CB -0.532 38.461 39.000 -0.013 0.000 1.212 10 F HN 0.174 8.553 8.300 0.131 0.000 0.687 11 Q N -1.048 118.701 119.800 -0.084 0.000 2.955 11 Q HA -0.175 4.149 4.340 -0.027 0.000 0.361 11 Q C 0.205 176.125 176.000 -0.134 0.000 1.060 11 Q CA 0.321 56.069 55.803 -0.091 0.000 1.177 11 Q CB -0.055 28.613 28.738 -0.117 0.000 0.991 11 Q HN -0.080 8.146 8.270 -0.074 0.000 0.414 12 A N 5.661 128.467 122.820 -0.023 0.000 1.882 12 A HA -0.262 4.103 4.320 0.075 0.000 0.220 12 A C -1.182 176.357 177.584 -0.076 0.000 1.253 12 A CA 2.396 54.433 52.037 -0.001 0.000 0.664 12 A CB -1.297 17.718 19.000 0.024 0.000 0.838 12 A HN 0.527 8.686 8.150 0.015 0.000 0.460 13 P HA -0.031 4.346 4.420 -0.071 0.000 0.306 13 P C -1.688 175.530 177.300 -0.136 0.000 1.301 13 P CA -0.844 62.203 63.100 -0.089 0.000 0.744 13 P CB 0.808 32.465 31.700 -0.072 0.000 1.400 14 A N -0.612 122.136 122.820 -0.119 0.000 3.159 14 A HA 0.132 4.354 4.320 -0.165 0.000 0.301 14 A C -1.025 176.482 177.584 -0.129 0.000 1.271 14 A CA -0.080 51.877 52.037 -0.132 0.000 0.998 14 A CB -0.204 18.732 19.000 -0.107 0.000 1.101 14 A HN 0.162 8.253 8.150 -0.098 0.000 0.610 15 R N -3.726 116.694 120.500 -0.133 0.000 2.756 15 R HA 0.321 4.584 4.340 -0.129 0.000 0.273 15 R C -2.248 173.978 176.300 -0.123 0.000 1.030 15 R CA -1.212 54.809 56.100 -0.132 0.000 0.887 15 R CB 1.015 31.225 30.300 -0.149 0.000 1.274 15 R HN -0.649 7.468 8.270 -0.137 0.071 0.461 16 E N -0.835 119.293 120.200 -0.119 0.000 2.254 16 E HA 0.389 4.673 4.350 -0.111 0.000 0.261 16 E C -1.259 175.272 176.600 -0.116 0.000 1.051 16 E CA -1.354 54.977 56.400 -0.114 0.000 0.902 16 E CB 2.469 32.103 29.700 -0.110 0.000 1.168 16 E HN 0.240 8.525 8.360 -0.125 0.000 0.423 17 T N 0.463 114.936 114.554 -0.135 0.000 2.916 17 T HA 0.243 4.652 4.350 -0.125 -0.134 0.305 17 T C -1.563 172.997 174.700 -0.233 0.000 1.119 17 T CA -1.312 60.701 62.100 -0.145 0.000 1.008 17 T CB 2.538 71.345 68.868 -0.102 0.000 1.129 17 T HN -0.024 8.132 8.240 -0.140 0.000 0.480 18 C N 5.339 124.461 119.300 -0.297 0.000 2.648 18 C HA -0.041 4.271 4.460 -0.519 -0.164 0.419 18 C C 1.581 176.377 174.990 -0.322 0.000 1.352 18 C CA -0.476 58.286 59.018 -0.427 0.000 1.816 18 C CB 0.868 28.278 27.740 -0.550 0.000 2.598 18 C HN 0.577 8.552 8.230 -0.240 0.112 0.598 19 V N 4.669 124.296 119.914 -0.478 0.000 3.563 19 V HA 0.055 4.040 4.120 -0.224 0.000 0.299 19 V C -0.546 175.436 176.094 -0.187 0.000 1.290 19 V CA 1.230 63.311 62.300 -0.364 0.000 1.201 19 V CB -1.019 30.495 31.823 -0.515 0.000 1.045 19 V HN -0.030 7.723 8.190 -0.727 0.000 0.425 20 E N -0.689 119.442 120.200 -0.115 0.000 2.419 20 E HA 0.035 4.436 4.350 0.084 0.000 0.197 20 E C 0.743 177.369 176.600 0.043 0.000 0.920 20 E CA 0.886 57.316 56.400 0.050 0.000 1.085 20 E CB 1.544 31.348 29.700 0.173 0.000 1.084 20 E HN -0.550 7.586 8.360 -0.182 0.115 0.490 21 C N -3.635 115.691 119.300 0.043 0.000 2.912 21 C HA 0.378 4.871 4.460 0.055 0.000 0.274 21 C C 0.229 175.236 174.990 0.028 0.000 1.248 21 C CA -0.373 58.681 59.018 0.059 0.000 1.694 21 C CB 1.497 29.307 27.740 0.117 0.000 2.024 21 C HN -0.346 7.900 8.230 0.027 0.000 0.605 22 Q N -2.670 117.120 119.800 -0.016 0.000 2.470 22 Q HA -0.439 4.047 4.340 -0.064 -0.185 0.290 22 Q C -1.658 174.341 176.000 -0.002 0.000 1.353 22 Q CA 1.097 56.884 55.803 -0.028 0.000 0.787 22 Q CB -3.130 25.602 28.738 -0.010 0.000 1.158 22 Q HN 0.122 8.320 8.270 -0.049 0.042 0.426 23 K N -1.681 118.726 120.400 0.011 0.000 2.340 23 K HA 0.222 4.575 4.320 0.056 0.000 0.244 23 K C -0.768 175.866 176.600 0.057 0.000 0.973 23 K CA -2.012 54.318 56.287 0.073 0.000 0.828 23 K CB 2.821 35.427 32.500 0.176 0.000 1.226 23 K HN -0.469 7.764 8.250 -0.028 0.000 0.437 24 T N 5.224 119.830 114.554 0.086 0.000 2.751 24 T HA -0.210 4.276 4.350 -0.007 -0.140 0.279 24 T C -0.218 174.582 174.700 0.167 0.000 0.941 24 T CA 1.728 63.868 62.100 0.066 0.000 1.192 24 T CB -0.345 68.558 68.868 0.058 0.000 0.883 24 T HN 0.256 8.553 8.240 0.095 0.000 0.534 25 V N 8.262 128.214 119.914 0.064 0.000 2.470 25 V HA -0.296 4.105 4.120 0.469 0.000 0.276 25 V C -1.056 175.121 176.094 0.139 0.000 1.040 25 V CA 0.418 62.812 62.300 0.157 0.000 1.008 25 V CB 0.330 32.107 31.823 -0.076 0.000 0.990 25 V HN -0.524 7.642 8.190 -0.041 0.000 0.477 26 Y N 8.276 128.630 120.300 0.090 0.000 2.298 26 Y HA 0.038 4.600 4.550 0.020 0.000 0.329 26 Y C 0.223 176.139 175.900 0.025 0.000 1.293 26 Y CA -0.959 57.164 58.100 0.038 0.000 1.388 26 Y CB 0.011 38.488 38.460 0.029 0.000 1.309 26 Y HN 0.262 8.858 8.280 0.527 0.000 0.544 27 P HA 0.042 4.482 4.420 0.034 0.000 0.239 27 P C -1.003 176.349 177.300 0.086 0.000 1.184 27 P CA 1.558 64.699 63.100 0.067 0.000 0.760 27 P CB -0.106 31.614 31.700 0.032 0.000 0.884 28 M N -5.142 114.537 119.600 0.132 0.000 2.571 28 M HA 0.222 4.736 4.480 0.057 0.000 0.259 28 M C -0.042 176.299 176.300 0.068 0.000 1.205 28 M CA 1.359 56.708 55.300 0.082 0.000 1.138 28 M CB 0.445 33.084 32.600 0.066 0.000 1.329 28 M HN -0.373 7.930 8.290 0.212 0.115 0.503 29 E N -1.940 118.326 120.200 0.109 0.000 2.624 29 E HA 0.185 4.577 4.350 0.069 0.000 0.210 29 E C -0.880 175.817 176.600 0.162 0.000 0.997 29 E CA -1.405 55.064 56.400 0.115 0.000 0.999 29 E CB 0.447 30.203 29.700 0.093 0.000 1.040 29 E HN -0.616 7.739 8.360 0.162 0.102 0.469 30 R N 2.002 122.561 120.500 0.099 0.000 2.248 30 R HA -0.008 4.363 4.340 0.052 0.000 0.337 30 R C -1.466 174.834 176.300 0.000 0.000 1.085 30 R CA 0.093 56.221 56.100 0.046 0.000 0.934 30 R CB 0.256 30.566 30.300 0.017 0.000 1.034 30 R HN -0.656 7.596 8.270 0.086 0.070 0.465 31 L N 8.652 129.861 121.223 -0.024 0.000 2.295 31 L HA 0.269 4.550 4.340 -0.099 0.000 0.281 31 L C -2.087 174.699 176.870 -0.139 0.000 1.018 31 L CA -1.360 53.413 54.840 -0.111 0.000 0.841 31 L CB 2.203 44.150 42.059 -0.186 0.000 1.218 31 L HN 0.537 8.768 8.230 0.001 0.000 0.424 32 L N 7.974 129.127 121.223 -0.115 0.000 2.462 32 L HA 0.020 4.493 4.340 -0.023 -0.148 0.272 32 L C -0.867 175.909 176.870 -0.156 0.000 1.166 32 L CA 0.010 54.806 54.840 -0.075 0.000 0.880 32 L CB -0.636 41.399 42.059 -0.040 0.000 1.142 32 L HN 0.422 8.593 8.230 -0.097 0.000 0.473 33 A N 6.437 129.227 122.820 -0.050 0.000 2.476 33 A HA 0.129 4.294 4.320 -0.257 0.000 0.280 33 A C -1.601 176.048 177.584 0.108 0.000 1.081 33 A CA -0.387 51.534 52.037 -0.192 0.000 0.753 33 A CB 2.237 20.795 19.000 -0.737 0.000 1.248 33 A HN 0.770 8.993 8.150 0.122 0.000 0.424 34 N N 4.584 123.378 118.700 0.155 0.000 2.758 34 N HA -0.323 4.564 4.740 0.245 0.000 0.248 34 N C -0.543 175.088 175.510 0.202 0.000 1.076 34 N CA 0.881 54.074 53.050 0.239 0.000 0.696 34 N CB -0.651 38.020 38.487 0.306 0.000 0.979 34 N HN 0.519 8.986 8.380 0.145 0.000 0.550 35 Q N -7.493 112.394 119.800 0.145 0.000 2.494 35 Q HA -0.362 4.024 4.340 0.077 0.000 0.272 35 Q C -2.138 173.923 176.000 0.101 0.000 1.145 35 Q CA 1.326 57.193 55.803 0.105 0.000 0.943 35 Q CB -1.221 27.576 28.738 0.099 0.000 1.338 35 Q HN 0.261 8.606 8.270 0.125 0.000 0.492 36 Q N -5.124 114.758 119.800 0.136 0.000 2.377 36 Q HA 0.177 4.512 4.340 -0.008 0.000 0.279 36 Q C -1.767 174.234 176.000 0.002 0.000 1.049 36 Q CA -1.732 54.107 55.803 0.060 0.000 0.825 36 Q CB 4.441 33.245 28.738 0.109 0.000 1.401 36 Q HN -0.439 7.818 8.270 0.174 0.117 0.404 37 V N 3.179 122.984 119.914 -0.181 0.000 2.470 37 V HA -0.199 3.865 4.120 -0.094 0.000 0.276 37 V C -1.454 174.391 176.094 -0.416 0.000 1.040 37 V CA 1.448 63.624 62.300 -0.206 0.000 1.008 37 V CB -0.529 31.172 31.823 -0.203 0.000 0.990 37 V HN 0.535 8.608 8.190 -0.196 0.000 0.477 38 F N 6.165 126.011 119.950 -0.173 0.000 2.577 38 F HA 0.351 4.802 4.527 -0.128 0.000 0.318 38 F C -1.147 174.587 175.800 -0.111 0.000 1.065 38 F CA -1.633 56.278 58.000 -0.148 0.000 0.929 38 F CB 5.091 44.003 39.000 -0.146 0.000 1.237 38 F HN 0.616 8.815 8.300 0.014 0.110 0.468 39 H N 1.877 121.059 119.070 0.187 0.000 2.668 39 H HA 0.319 5.083 4.556 0.059 -0.173 0.303 39 H C 1.712 177.107 175.328 0.110 0.000 1.074 39 H CA -1.004 55.108 56.048 0.107 0.000 1.406 39 H CB 1.051 30.872 29.762 0.098 0.000 1.442 39 H HN 0.505 8.959 8.280 0.290 0.000 0.482 40 I N 5.888 126.566 120.570 0.179 0.000 2.358 40 I HA -0.511 3.687 4.170 0.047 0.000 0.257 40 I C 0.273 176.476 176.117 0.144 0.000 1.123 40 I CA 3.520 64.880 61.300 0.100 0.000 1.393 40 I CB -0.083 37.947 38.000 0.051 0.000 1.073 40 I HN -0.216 8.102 8.210 0.181 0.000 0.437 41 S N -2.420 113.368 115.700 0.148 0.000 2.398 41 S HA -0.219 4.311 4.470 0.100 0.000 0.220 41 S C 1.189 175.893 174.600 0.173 0.000 1.046 41 S CA 2.691 60.962 58.200 0.119 0.000 0.953 41 S CB 0.652 63.881 63.200 0.048 0.000 0.856 41 S HN -0.363 7.982 8.310 0.157 0.059 0.506 42 C N 1.006 120.449 119.300 0.238 0.000 2.403 42 C HA -0.273 4.296 4.460 0.181 0.000 0.277 42 C C 1.242 176.394 174.990 0.271 0.000 1.248 42 C CA 2.485 61.657 59.018 0.255 0.000 1.762 42 C CB -1.507 26.431 27.740 0.330 0.000 2.014 42 C HN 0.159 8.552 8.230 0.273 0.000 0.486 43 F N 3.477 123.491 119.950 0.107 0.000 2.390 43 F HA -0.321 4.140 4.527 -0.110 0.000 0.339 43 F C -1.408 174.369 175.800 -0.037 0.000 1.161 43 F CA 1.371 59.351 58.000 -0.032 0.000 0.940 43 F CB -1.500 37.449 39.000 -0.085 0.000 1.022 43 F HN 0.098 8.654 8.300 0.447 0.012 0.572 44 R N 2.905 123.280 120.500 -0.208 0.000 2.810 44 R HA 0.646 4.995 4.340 -0.217 -0.139 0.266 44 R C -1.958 174.194 176.300 -0.247 0.000 1.061 44 R CA -2.289 53.695 56.100 -0.193 0.000 0.943 44 R CB 4.721 34.991 30.300 -0.051 0.000 1.237 44 R HN -0.540 7.624 8.270 -0.177 0.000 0.459 45 C N -0.066 119.139 119.300 -0.158 0.000 2.527 45 C HA 0.072 4.376 4.460 -0.259 0.000 0.396 45 C C 0.257 175.149 174.990 -0.164 0.000 1.289 45 C CA -0.243 58.681 59.018 -0.157 0.000 2.047 45 C CB 1.323 29.069 27.740 0.009 0.000 2.568 45 C HN 0.235 8.484 8.230 -0.100 -0.079 0.573 46 S N 7.691 123.159 115.700 -0.386 0.000 2.786 46 S HA 0.001 4.370 4.470 -0.168 0.000 0.223 46 S C -0.402 174.103 174.600 -0.158 0.000 0.956 46 S CA 1.896 59.909 58.200 -0.311 0.000 0.961 46 S CB -0.763 62.166 63.200 -0.450 0.000 0.784 46 S HN 0.308 8.211 8.310 -0.678 0.000 0.519 47 Y N 0.365 120.573 120.300 -0.153 0.000 2.769 47 Y HA 0.077 4.580 4.550 -0.078 0.000 0.266 47 Y C -0.003 175.900 175.900 0.006 0.000 1.091 47 Y CA 2.327 60.376 58.100 -0.085 0.000 1.272 47 Y CB 1.634 39.951 38.460 -0.238 0.000 1.469 47 Y HN -0.711 7.469 8.280 0.054 0.132 0.475 48 C N -3.664 115.889 119.300 0.421 0.000 2.791 48 C HA 0.259 4.918 4.460 0.333 0.000 0.288 48 C C -0.134 174.939 174.990 0.137 0.000 1.271 48 C CA -1.062 58.145 59.018 0.314 0.000 1.726 48 C CB 1.541 29.461 27.740 0.301 0.000 2.145 48 C HN 0.008 8.478 8.230 0.399 0.000 0.572 49 N N 1.414 120.165 118.700 0.085 0.000 2.771 49 N HA -0.440 4.445 4.740 0.001 -0.144 0.249 49 N C -2.195 173.329 175.510 0.023 0.000 1.069 49 N CA 0.879 53.947 53.050 0.030 0.000 0.688 49 N CB -1.536 36.969 38.487 0.030 0.000 0.928 49 N HN 0.024 8.373 8.380 0.097 0.089 0.551 50 N N -1.668 117.038 118.700 0.009 0.000 2.384 50 N HA 0.081 4.827 4.740 0.009 0.000 0.301 50 N C -1.132 174.366 175.510 -0.020 0.000 1.133 50 N CA -0.793 52.257 53.050 -0.001 0.000 0.853 50 N CB 3.082 41.566 38.487 -0.006 0.000 1.241 50 N HN -0.236 8.148 8.380 0.006 0.000 0.502 51 K N 0.471 120.869 120.400 -0.003 0.000 2.412 51 K HA -0.059 4.404 4.320 0.019 -0.132 0.281 51 K C -0.239 176.360 176.600 -0.001 0.000 1.027 51 K CA 0.542 56.836 56.287 0.012 0.000 0.989 51 K CB 0.009 32.528 32.500 0.031 0.000 0.935 51 K HN 0.147 8.400 8.250 0.004 0.000 0.475 52 L N 4.133 125.357 121.223 0.002 0.000 2.277 52 L HA 0.359 4.708 4.340 0.015 0.000 0.254 52 L C -1.385 175.604 176.870 0.199 0.000 1.044 52 L CA -0.926 53.919 54.840 0.009 0.000 0.842 52 L CB 3.466 45.421 42.059 -0.173 0.000 1.422 52 L HN -0.140 8.103 8.230 0.022 0.000 0.422 53 S N -2.054 113.791 115.700 0.241 0.000 2.810 53 S HA 0.342 5.007 4.470 0.325 0.000 0.315 53 S C 0.189 175.059 174.600 0.450 0.000 1.138 53 S CA -1.724 56.656 58.200 0.301 0.000 0.889 53 S CB 3.042 66.333 63.200 0.152 0.000 1.236 53 S HN -0.120 8.292 8.310 0.170 0.000 0.548 54 L N 2.699 124.086 121.223 0.274 0.000 2.912 54 L HA -0.075 4.556 4.340 0.484 0.000 0.246 54 L C -0.580 176.480 176.870 0.316 0.000 1.371 54 L CA 0.775 55.805 54.840 0.317 0.000 1.196 54 L CB -1.864 40.253 42.059 0.097 0.000 1.596 54 L HN 0.326 8.647 8.230 0.153 0.000 0.429 55 G N -0.604 108.375 108.800 0.298 0.000 3.069 55 G HA2 0.049 4.031 3.960 0.036 0.000 0.170 55 G HA3 0.049 4.046 3.960 0.061 0.000 0.170 55 G C 0.229 175.116 174.900 -0.022 0.000 1.494 55 G CA 0.876 46.026 45.100 0.084 0.000 0.737 55 G HN 0.212 8.625 8.290 0.402 0.118 0.992 56 T N 0.954 115.530 114.554 0.036 0.000 3.037 56 T HA 0.112 4.395 4.350 -0.111 0.000 0.251 56 T C -0.268 174.368 174.700 -0.106 0.000 1.079 56 T CA -0.164 61.903 62.100 -0.055 0.000 1.067 56 T CB 0.524 69.378 68.868 -0.023 0.000 0.948 56 T HN -0.612 7.711 8.240 0.139 0.000 0.496 57 Y N 1.237 121.457 120.300 -0.133 0.000 2.220 57 Y HA 0.095 4.472 4.550 -0.287 0.000 0.347 57 Y C -2.431 173.338 175.900 -0.217 0.000 1.311 57 Y CA -0.699 57.260 58.100 -0.236 0.000 1.593 57 Y CB 0.922 39.172 38.460 -0.350 0.000 1.419 57 Y HN -0.814 7.592 8.280 0.274 0.038 0.614 58 A N -1.442 121.201 122.820 -0.295 0.000 2.495 58 A HA 0.265 4.154 4.320 -0.719 0.000 0.297 58 A C -2.227 175.465 177.584 0.180 0.000 1.036 58 A CA 0.180 51.984 52.037 -0.388 0.000 0.982 58 A CB 1.629 20.148 19.000 -0.801 0.000 1.476 58 A HN -0.375 7.835 8.150 0.100 0.000 0.393 59 S N 2.355 118.234 115.700 0.299 0.000 2.565 59 S HA 0.548 5.505 4.470 0.458 -0.212 0.290 59 S C -0.724 174.133 174.600 0.428 0.000 1.150 59 S CA -0.769 57.679 58.200 0.414 0.000 1.058 59 S CB 1.859 65.294 63.200 0.392 0.000 1.032 59 S HN -0.125 8.302 8.310 0.196 0.000 0.510 60 L N 3.652 125.119 121.223 0.406 0.000 2.919 60 L HA 0.275 4.738 4.340 0.204 0.000 0.169 60 L C 0.250 177.178 176.870 0.097 0.000 1.228 60 L CA 1.152 56.091 54.840 0.166 0.000 0.862 60 L CB 1.393 43.386 42.059 -0.109 0.000 1.313 60 L HN -0.177 8.319 8.230 0.443 0.000 0.526 61 H N -1.446 117.746 119.070 0.202 0.000 2.503 61 H HA 0.180 4.809 4.556 0.122 0.000 0.296 61 H C -0.695 174.744 175.328 0.184 0.000 1.097 61 H CA -0.504 55.634 56.048 0.149 0.000 1.055 61 H CB 0.302 30.122 29.762 0.097 0.000 1.580 61 H HN 0.114 8.469 8.280 0.124 0.000 0.546 62 G N -0.953 108.040 108.800 0.321 0.000 2.313 62 G HA2 -0.316 3.822 3.960 0.297 0.000 0.215 62 G HA3 -0.316 3.800 3.960 0.261 0.000 0.215 62 G C -0.942 174.146 174.900 0.313 0.000 1.023 62 G CA -0.237 45.041 45.100 0.296 0.000 0.626 62 G HN -0.080 8.320 8.290 0.317 0.080 0.503 63 R N 0.676 121.371 120.500 0.324 0.000 2.410 63 R HA 0.133 4.591 4.340 0.198 0.000 0.288 63 R C -1.101 175.349 176.300 0.250 0.000 1.051 63 R CA -0.527 55.733 56.100 0.266 0.000 1.021 63 R CB 0.827 31.325 30.300 0.329 0.000 1.032 63 R HN -0.212 8.192 8.270 0.357 0.080 0.481 64 I N 0.849 121.406 120.570 -0.021 0.000 2.713 64 I HA 0.004 4.249 4.170 0.125 0.000 0.300 64 I C -0.757 175.175 176.117 -0.309 0.000 1.009 64 I CA -1.742 59.504 61.300 -0.090 0.000 1.305 64 I CB 0.093 37.891 38.000 -0.337 0.000 1.430 64 I HN 0.401 8.565 8.210 -0.076 0.000 0.546 65 Y N 1.023 121.329 120.300 0.010 0.000 2.558 65 Y HA 0.055 4.635 4.550 0.050 0.000 0.333 65 Y C -0.914 174.956 175.900 -0.051 0.000 1.125 65 Y CA -0.444 57.667 58.100 0.020 0.000 1.039 65 Y CB 4.650 43.130 38.460 0.033 0.000 1.331 65 Y HN -0.486 7.868 8.280 0.123 0.000 0.456 66 C N -0.221 119.151 119.300 0.120 0.000 2.527 66 C HA 0.324 4.740 4.460 -0.074 0.000 0.396 66 C C 1.323 176.287 174.990 -0.043 0.000 1.289 66 C CA -2.290 56.717 59.018 -0.019 0.000 2.047 66 C CB 1.747 29.453 27.740 -0.057 0.000 2.568 66 C HN 0.335 8.695 8.230 0.218 0.000 0.573 67 K N 4.675 124.993 120.400 -0.137 0.000 2.081 67 K HA -0.409 3.751 4.320 -0.267 0.000 0.222 67 K C -0.241 176.326 176.600 -0.055 0.000 1.055 67 K CA 5.347 61.541 56.287 -0.155 0.000 0.954 67 K CB -2.814 29.587 32.500 -0.166 0.000 0.732 67 K HN 0.034 8.187 8.250 -0.161 0.000 0.458 68 P HA -0.254 4.094 4.420 -0.119 0.000 0.211 68 P C 1.959 179.178 177.300 -0.134 0.000 1.181 68 P CA 3.424 66.429 63.100 -0.158 0.000 0.929 68 P CB -0.264 31.265 31.700 -0.284 0.000 0.789 69 H N -1.840 117.143 119.070 -0.145 0.000 2.321 69 H HA -0.300 4.078 4.556 -0.296 0.000 0.300 69 H C 2.488 177.668 175.328 -0.247 0.000 1.087 69 H CA 2.318 58.231 56.048 -0.224 0.000 1.319 69 H CB 0.256 29.889 29.762 -0.215 0.000 1.379 69 H HN -0.863 7.270 8.280 -0.246 0.000 0.501 70 F N 0.554 120.320 119.950 -0.308 0.000 2.063 70 F HA -0.555 3.122 4.527 -1.417 0.000 0.298 70 F C 1.266 176.619 175.800 -0.746 0.000 1.109 70 F CA 3.696 61.169 58.000 -0.878 0.000 1.212 70 F CB -0.150 38.426 39.000 -0.707 0.000 0.973 70 F HN 0.578 8.834 8.300 0.111 0.110 0.480 71 N N -2.703 115.979 118.700 -0.030 0.000 2.250 71 N HA -0.313 4.366 4.740 -0.102 0.000 0.181 71 N C 1.337 176.798 175.510 -0.081 0.000 1.017 71 N CA 2.584 55.626 53.050 -0.013 0.000 0.866 71 N CB -0.217 38.345 38.487 0.124 0.000 0.985 71 N HN 0.137 8.502 8.380 0.155 0.107 0.429 72 Q N -0.642 119.113 119.800 -0.075 0.000 2.297 72 Q HA -0.205 4.112 4.340 -0.038 0.000 0.208 72 Q C 1.181 177.152 176.000 -0.049 0.000 0.981 72 Q CA 2.166 57.938 55.803 -0.052 0.000 0.876 72 Q CB 0.288 29.003 28.738 -0.038 0.000 0.921 72 Q HN 0.027 8.078 8.270 -0.069 0.177 0.446 73 L N -4.375 116.798 121.223 -0.083 0.000 2.433 73 L HA -0.002 4.334 4.340 -0.007 0.000 0.200 73 L C 0.789 177.696 176.870 0.062 0.000 1.059 73 L CA 1.163 55.996 54.840 -0.011 0.000 0.835 73 L CB 0.738 42.794 42.059 -0.005 0.000 1.076 73 L HN -0.301 7.677 8.230 -0.173 0.148 0.481 74 F N -2.816 116.881 119.950 -0.421 0.000 1.990 74 F HA -0.217 4.066 4.527 -0.407 0.000 0.294 74 F C 1.340 176.966 175.800 -0.290 0.000 1.177 74 F CA 0.905 58.615 58.000 -0.484 0.000 1.167 74 F CB -0.434 37.981 39.000 -0.975 0.000 0.971 74 F HN -0.106 8.010 8.300 -0.117 0.114 0.483 75 K N 0.484 120.876 120.400 -0.013 0.000 2.606 75 K HA -0.328 3.999 4.320 0.011 0.000 0.279 75 K C -1.162 175.426 176.600 -0.021 0.000 0.961 75 K CA 1.198 57.484 56.287 -0.001 0.000 1.002 75 K CB 0.369 32.882 32.500 0.021 0.000 0.871 75 K HN 0.029 8.243 8.250 -0.059 0.000 0.508 76 S N 0.664 116.352 115.700 -0.020 0.000 2.669 76 S HA 0.221 4.671 4.470 -0.033 0.000 0.266 76 S C -2.058 172.527 174.600 -0.024 0.000 1.149 76 S CA -0.837 57.341 58.200 -0.037 0.000 0.842 76 S CB 1.591 64.748 63.200 -0.073 0.000 1.160 76 S HN -0.223 8.084 8.310 -0.006 0.000 0.487 77 K N -0.798 119.581 120.400 -0.035 0.000 2.283 77 K HA 0.402 4.728 4.320 0.011 0.000 0.257 77 K C -1.718 174.875 176.600 -0.011 0.000 1.066 77 K CA -0.881 55.401 56.287 -0.008 0.000 0.891 77 K CB 0.674 33.173 32.500 -0.002 0.000 1.438 77 K HN 0.443 8.659 8.250 -0.057 0.000 0.464 78 G N 0.167 108.990 108.800 0.039 0.000 2.101 78 G HA2 -0.231 3.843 3.960 0.191 0.000 0.262 78 G HA3 -0.231 3.782 3.960 0.088 0.000 0.262 78 G C -1.373 173.540 174.900 0.022 0.000 1.041 78 G CA 1.413 46.566 45.100 0.088 0.000 1.002 78 G HN 0.112 8.426 8.290 0.040 0.000 0.403 79 N N 2.400 121.070 118.700 -0.050 0.000 3.392 79 N HA -0.044 4.683 4.740 -0.021 0.000 0.223 79 N C -2.146 173.077 175.510 -0.478 0.000 1.137 79 N CA 0.748 53.696 53.050 -0.171 0.000 0.991 79 N CB 1.659 40.027 38.487 -0.199 0.000 1.602 79 N HN -0.223 8.162 8.380 0.008 0.000 0.702 80 Y N 0.762 121.080 120.300 0.031 0.000 2.609 80 Y HA 0.273 4.868 4.550 0.075 0.000 0.336 80 Y C -1.444 174.495 175.900 0.065 0.000 1.129 80 Y CA -0.436 57.698 58.100 0.058 0.000 1.040 80 Y CB 2.482 40.969 38.460 0.045 0.000 1.310 80 Y HN -0.071 8.295 8.280 0.143 0.000 0.460 81 D N 0.076 120.634 120.400 0.263 0.000 2.449 81 D HA 0.208 4.923 4.640 0.125 0.000 0.250 81 D C -0.228 176.180 176.300 0.180 0.000 1.050 81 D CA -0.808 53.290 54.000 0.164 0.000 1.024 81 D CB 1.319 42.179 40.800 0.100 0.000 1.218 81 D HN -0.033 8.545 8.370 0.347 0.000 0.566 82 E N -0.332 119.934 120.200 0.110 0.000 2.320 82 E HA 0.133 4.557 4.350 0.124 0.000 0.234 82 E C 0.655 177.300 176.600 0.074 0.000 1.290 82 E CA -0.539 55.919 56.400 0.097 0.000 1.545 82 E CB -0.852 28.884 29.700 0.060 0.000 1.379 82 E HN 0.219 8.627 8.360 0.080 0.000 0.437 83 G N -0.437 108.406 108.800 0.073 0.000 2.508 83 G HA2 -0.039 3.897 3.960 -0.040 0.000 0.212 83 G HA3 -0.039 3.833 3.960 -0.147 0.000 0.212 83 G C -0.008 174.868 174.900 -0.039 0.000 1.206 83 G CA -0.325 44.748 45.100 -0.045 0.000 0.822 83 G HN -0.495 7.776 8.290 0.135 0.099 0.550 84 F N 0.755 120.718 119.950 0.021 0.000 2.647 84 F HA -0.320 4.214 4.527 0.010 0.000 0.363 84 F C 0.009 175.811 175.800 0.003 0.000 1.130 84 F CA 0.992 58.998 58.000 0.011 0.000 1.351 84 F CB 0.441 39.447 39.000 0.010 0.000 1.026 84 F HN -0.211 8.125 8.300 0.059 0.000 0.607 85 G N 1.852 110.759 108.800 0.178 0.000 2.429 85 G HA2 -0.005 4.012 3.960 0.096 0.000 0.300 85 G HA3 -0.005 3.995 3.960 0.068 0.000 0.300 85 G C -2.325 172.616 174.900 0.068 0.000 1.598 85 G CA -0.648 44.510 45.100 0.097 0.000 0.863 85 G HN -0.284 8.126 8.290 0.199 0.000 0.614 86 S N 0.177 115.906 115.700 0.048 0.000 2.570 86 S HA 0.911 5.400 4.470 0.032 0.000 0.286 86 S C -0.380 174.233 174.600 0.021 0.000 1.099 86 S CA -0.869 57.351 58.200 0.033 0.000 0.913 86 S CB 1.570 64.789 63.200 0.032 0.000 1.085 86 S HN 0.777 9.113 8.310 0.044 0.000 0.480 87 G N 1.511 110.320 108.800 0.015 0.000 2.720 87 G HA2 0.244 4.210 3.960 0.010 0.000 0.295 87 G HA3 0.244 4.210 3.960 0.009 0.000 0.295 87 G C -2.760 172.145 174.900 0.008 0.000 1.437 87 G CA -0.141 44.965 45.100 0.010 0.000 0.886 87 G HN 0.070 8.369 8.290 0.016 0.000 0.509 88 P HA 0.312 4.734 4.420 0.004 0.000 0.273 88 P C -1.571 175.731 177.300 0.003 0.000 1.250 88 P CA -0.443 62.660 63.100 0.004 0.000 0.793 88 P CB 0.855 32.557 31.700 0.003 0.000 1.011 89 S N 0.045 115.747 115.700 0.003 0.000 2.563 89 S HA 0.004 4.475 4.470 0.002 0.000 0.279 89 S C -0.872 173.728 174.600 0.001 0.000 1.155 89 S CA -0.648 57.553 58.200 0.002 0.000 0.928 89 S CB 2.007 65.208 63.200 0.002 0.000 1.107 89 S HN -0.187 8.124 8.310 0.002 0.000 0.462 90 S N 3.335 119.035 115.700 0.001 0.000 2.563 90 S HA 0.071 4.541 4.470 0.000 0.000 0.294 90 S C 0.361 174.961 174.600 0.000 0.000 1.279 90 S CA 0.435 58.635 58.200 0.000 0.000 1.069 90 S CB 0.656 63.856 63.200 0.000 0.000 0.828 90 S HN 0.046 8.357 8.310 0.001 0.000 0.497 91 G N 0.000 108.800 108.800 0.000 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 91 G CA 0.000 45.100 45.100 0.000 0.000 0.502 91 G HN 0.000 8.290 8.290 0.000 0.000 0.925