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 1x40_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSS VSEVNVDIKD FLMSINLEQY LLHFHESGFT TVKDCAAIND DATA SEQUENCE SLLQKIGISP TGHRRRILKQ LQIILSKMQD IPIYASGPSS 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.919 116.619 115.700 0.000 0.000 2.733 2 S HA 0.242 4.712 4.470 -0.001 0.000 0.294 2 S C -0.618 173.981 174.600 -0.000 0.000 1.149 2 S CA -0.015 58.185 58.200 -0.001 0.000 1.034 2 S CB 1.629 64.829 63.200 -0.001 0.000 1.015 2 S HN -0.013 8.297 8.310 0.000 0.000 0.486 3 S N 2.981 118.680 115.700 -0.000 0.000 2.482 3 S HA 0.307 4.777 4.470 -0.000 0.000 0.303 3 S C -0.305 174.295 174.600 -0.001 0.000 1.091 3 S CA -0.194 58.006 58.200 -0.000 0.000 1.057 3 S CB 1.180 64.380 63.200 0.000 0.000 1.031 3 S HN 0.021 8.330 8.310 -0.001 0.000 0.485 4 G N 4.026 112.825 108.800 -0.001 0.000 4.032 4 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.209 4 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.209 4 G C 0.225 175.123 174.900 -0.003 0.000 1.510 4 G CA 0.907 46.005 45.100 -0.002 0.000 0.955 4 G HN 0.417 8.706 8.290 -0.001 0.000 0.583 5 S N 1.748 117.446 115.700 -0.003 0.000 2.378 5 S HA -0.375 4.092 4.470 -0.005 0.000 0.229 5 S C 0.991 175.589 174.600 -0.003 0.000 1.052 5 S CA 1.326 59.524 58.200 -0.004 0.000 1.084 5 S CB -0.268 62.930 63.200 -0.004 0.000 0.950 5 S HN -0.071 8.237 8.310 -0.003 0.000 0.440 6 S N 1.906 117.605 115.700 -0.001 0.000 3.106 6 S HA -0.206 4.265 4.470 0.001 0.000 0.363 6 S C 0.435 175.035 174.600 -0.000 0.000 1.191 6 S CA 1.200 59.400 58.200 0.001 0.000 1.191 6 S CB -0.294 62.907 63.200 0.002 0.000 0.884 6 S HN 0.041 8.353 8.310 -0.000 -0.003 0.526 7 G N 2.708 111.508 108.800 -0.000 0.000 4.073 7 G HA2 -0.071 3.889 3.960 0.000 0.000 0.183 7 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.183 7 G C -0.501 174.398 174.900 -0.001 0.000 0.873 7 G CA 0.270 45.370 45.100 -0.001 0.000 0.937 7 G HN -0.047 8.242 8.290 -0.000 0.000 0.344 8 M N 2.815 122.414 119.600 -0.002 0.000 2.366 8 M HA -0.208 4.270 4.480 -0.003 0.000 0.414 8 M C -0.171 176.128 176.300 -0.001 0.000 1.578 8 M CA 0.012 55.310 55.300 -0.003 0.000 0.892 8 M CB -0.193 32.403 32.600 -0.006 0.000 2.082 8 M HN -0.065 8.223 8.290 -0.003 0.000 0.498 9 S N 3.674 119.374 115.700 -0.000 0.000 2.422 9 S HA 0.198 4.670 4.470 0.002 0.000 0.298 9 S C -0.192 174.409 174.600 0.001 0.000 1.118 9 S CA -0.403 57.798 58.200 0.001 0.000 1.083 9 S CB 0.406 63.607 63.200 0.002 0.000 0.971 9 S HN -0.033 8.277 8.310 -0.000 0.000 0.478 10 S N 5.120 120.822 115.700 0.002 0.000 2.584 10 S HA -0.027 4.442 4.470 -0.001 0.000 0.270 10 S C -0.825 173.777 174.600 0.003 0.000 1.346 10 S CA 0.402 58.603 58.200 0.002 0.000 1.018 10 S CB 0.525 63.728 63.200 0.005 0.000 0.899 10 S HN 0.281 8.593 8.310 0.004 0.000 0.542 11 V N 4.496 124.412 119.914 0.003 0.000 2.915 11 V HA -0.038 4.086 4.120 0.006 0.000 0.282 11 V C -0.979 175.118 176.094 0.005 0.000 1.445 11 V CA 0.246 62.549 62.300 0.004 0.000 0.953 11 V CB 1.849 33.674 31.823 0.004 0.000 1.140 11 V HN -0.165 8.025 8.190 0.001 0.000 0.440 12 S N 5.021 120.726 115.700 0.007 0.000 2.409 12 S HA -0.232 4.244 4.470 0.010 0.000 0.237 12 S C 0.116 174.720 174.600 0.007 0.000 1.060 12 S CA 2.545 60.750 58.200 0.009 0.000 1.052 12 S CB 0.455 63.660 63.200 0.010 0.000 0.871 12 S HN 0.412 8.726 8.310 0.007 0.000 0.465 13 E N -0.920 119.284 120.200 0.006 0.000 2.442 13 E HA -0.213 4.140 4.350 0.006 0.000 0.260 13 E C -0.333 176.269 176.600 0.003 0.000 1.148 13 E CA 0.900 57.303 56.400 0.005 0.000 0.976 13 E CB 0.380 30.084 29.700 0.005 0.000 0.967 13 E HN -0.400 7.940 8.360 0.006 0.023 0.454 14 V N -1.789 118.127 119.914 0.004 0.000 4.842 14 V HA -0.395 3.727 4.120 0.003 0.000 0.241 14 V C -1.449 174.643 176.094 -0.003 0.000 0.638 14 V CA 1.347 63.648 62.300 0.002 0.000 0.729 14 V CB -2.817 29.007 31.823 0.001 0.000 0.619 14 V HN 0.255 8.448 8.190 0.005 0.000 0.925 15 N N -2.898 115.802 118.700 -0.000 0.000 2.329 15 N HA 0.194 4.925 4.740 -0.015 0.000 0.282 15 N C -1.559 173.953 175.510 0.004 0.000 1.198 15 N CA -1.313 51.734 53.050 -0.005 0.000 0.790 15 N CB 3.256 41.741 38.487 -0.004 0.000 1.579 15 N HN -0.810 7.560 8.380 0.004 0.012 0.475 16 V N -3.522 116.393 119.914 0.002 0.000 2.823 16 V HA 0.357 4.493 4.120 0.026 0.000 0.312 16 V C -2.059 174.053 176.094 0.030 0.000 1.072 16 V CA -2.005 60.308 62.300 0.022 0.000 0.937 16 V CB 3.140 34.985 31.823 0.037 0.000 1.013 16 V HN 0.001 8.182 8.190 -0.015 0.000 0.430 17 D N 2.584 123.014 120.400 0.051 0.000 2.425 17 D HA -0.087 4.594 4.640 0.069 0.000 0.247 17 D C 1.089 177.440 176.300 0.084 0.000 1.147 17 D CA 0.997 55.040 54.000 0.072 0.000 0.879 17 D CB 1.305 42.157 40.800 0.087 0.000 1.179 17 D HN 0.218 8.618 8.370 0.049 0.000 0.456 18 I N 7.781 128.394 120.570 0.072 0.000 2.227 18 I HA -0.511 3.693 4.170 0.057 0.000 0.250 18 I C 0.699 176.877 176.117 0.101 0.000 1.087 18 I CA 2.350 63.684 61.300 0.058 0.000 1.352 18 I CB 0.220 38.206 38.000 -0.025 0.000 1.043 18 I HN 0.788 8.932 8.210 0.076 0.111 0.425 19 K N -1.104 119.342 120.400 0.077 0.000 2.032 19 K HA -0.478 3.861 4.320 0.030 0.000 0.209 19 K C 1.878 178.503 176.600 0.041 0.000 1.048 19 K CA 4.130 60.452 56.287 0.057 0.000 0.927 19 K CB -0.545 32.010 32.500 0.091 0.000 0.712 19 K HN -0.643 7.896 8.250 0.103 -0.228 0.441 20 D N -0.707 119.730 120.400 0.061 0.000 2.117 20 D HA -0.274 4.376 4.640 0.018 0.000 0.197 20 D C 2.288 178.614 176.300 0.043 0.000 0.987 20 D CA 4.133 58.159 54.000 0.044 0.000 0.829 20 D CB -0.205 40.627 40.800 0.054 0.000 0.961 20 D HN -0.130 8.199 8.370 0.076 0.086 0.460 21 F N 0.259 120.175 119.950 -0.056 0.000 2.216 21 F HA -0.297 4.194 4.527 -0.060 0.000 0.300 21 F C 0.257 176.015 175.800 -0.070 0.000 1.085 21 F CA 2.871 60.825 58.000 -0.076 0.000 1.326 21 F CB 0.158 39.083 39.000 -0.126 0.000 1.027 21 F HN -0.658 7.696 8.300 0.212 0.073 0.497 22 L N -2.167 118.816 121.223 -0.400 0.000 2.102 22 L HA -0.349 3.519 4.340 -0.788 0.000 0.202 22 L C 2.408 179.114 176.870 -0.274 0.000 1.076 22 L CA 2.392 56.961 54.840 -0.452 0.000 0.761 22 L CB 0.044 42.003 42.059 -0.165 0.000 0.921 22 L HN -0.425 7.631 8.230 -0.093 0.119 0.444 23 M N -1.413 118.098 119.600 -0.149 0.000 2.267 23 M HA -0.413 4.004 4.480 -0.105 0.000 0.263 23 M C 1.915 178.148 176.300 -0.112 0.000 1.063 23 M CA 3.487 58.725 55.300 -0.104 0.000 1.090 23 M CB -0.258 32.311 32.600 -0.051 0.000 1.392 23 M HN 0.538 8.658 8.290 -0.105 0.107 0.422 24 S N -1.140 114.481 115.700 -0.132 0.000 2.423 24 S HA -0.145 4.284 4.470 -0.069 0.000 0.231 24 S C 1.523 176.046 174.600 -0.128 0.000 1.014 24 S CA 2.578 60.714 58.200 -0.106 0.000 0.965 24 S CB 0.169 63.320 63.200 -0.082 0.000 0.785 24 S HN -0.298 7.882 8.310 -0.154 0.037 0.495 25 I N -6.235 114.216 120.570 -0.197 0.000 4.082 25 I HA 0.257 4.352 4.170 -0.125 0.000 0.337 25 I C 0.059 176.074 176.117 -0.171 0.000 1.352 25 I CA -0.596 60.597 61.300 -0.179 0.000 1.097 25 I CB 1.124 38.985 38.000 -0.231 0.000 1.048 25 I HN -0.271 7.626 8.210 -0.261 0.157 0.393 26 N N -1.685 116.914 118.700 -0.168 0.000 2.815 26 N HA -0.326 4.334 4.740 -0.133 0.000 0.249 26 N C -1.084 174.292 175.510 -0.223 0.000 1.114 26 N CA 1.420 54.375 53.050 -0.158 0.000 0.717 26 N CB -0.691 37.722 38.487 -0.124 0.000 1.074 26 N HN -0.206 7.881 8.380 -0.167 0.193 0.555 27 L N -2.278 118.797 121.223 -0.246 0.000 2.965 27 L HA 0.250 4.344 4.340 -0.409 0.000 0.254 27 L C 0.389 177.140 176.870 -0.198 0.000 1.220 27 L CA -0.423 54.245 54.840 -0.287 0.000 1.023 27 L CB -0.813 41.121 42.059 -0.209 0.000 1.355 27 L HN 0.124 8.085 8.230 -0.240 0.126 0.545 28 E N -0.360 119.748 120.200 -0.154 0.000 2.396 28 E HA -0.408 3.929 4.350 -0.021 0.000 0.200 28 E C 0.980 177.543 176.600 -0.062 0.000 1.023 28 E CA 2.693 59.052 56.400 -0.069 0.000 0.857 28 E CB -1.351 28.318 29.700 -0.053 0.000 0.775 28 E HN 0.439 8.627 8.360 -0.164 0.074 0.525 29 Q N -0.746 118.930 119.800 -0.207 0.000 2.297 29 Q HA -0.273 4.002 4.340 -0.108 0.000 0.208 29 Q C 1.674 177.582 176.000 -0.152 0.000 0.981 29 Q CA 2.141 57.796 55.803 -0.247 0.000 0.876 29 Q CB -0.675 27.791 28.738 -0.453 0.000 0.921 29 Q HN 0.125 8.148 8.270 -0.281 0.079 0.446 30 Y N -2.180 118.158 120.300 0.064 0.000 2.583 30 Y HA 0.302 4.900 4.550 0.081 0.000 0.294 30 Y C 0.688 176.756 175.900 0.281 0.000 1.170 30 Y CA -1.949 56.200 58.100 0.081 0.000 1.265 30 Y CB -1.326 37.090 38.460 -0.074 0.000 1.119 30 Y HN -0.169 7.887 8.280 -0.120 0.151 0.522 31 L N 2.719 124.129 121.223 0.312 0.000 2.027 31 L HA -0.313 4.124 4.340 0.161 0.000 0.206 31 L C 0.558 177.518 176.870 0.150 0.000 1.074 31 L CA 3.591 58.527 54.840 0.161 0.000 0.745 31 L CB -0.016 42.085 42.059 0.070 0.000 0.898 31 L HN 0.243 8.413 8.230 0.210 0.186 0.433 32 L N -3.997 117.357 121.223 0.218 0.000 2.201 32 L HA -0.320 4.164 4.340 0.240 0.000 0.212 32 L C 1.954 178.878 176.870 0.089 0.000 1.105 32 L CA 2.535 57.468 54.840 0.154 0.000 0.775 32 L CB -1.242 40.839 42.059 0.035 0.000 0.913 32 L HN 0.072 8.441 8.230 0.231 0.000 0.440 33 H N -0.746 118.387 119.070 0.105 0.000 2.307 33 H HA -0.228 4.347 4.556 0.031 0.000 0.303 33 H C 2.448 177.803 175.328 0.045 0.000 1.073 33 H CA 4.707 60.762 56.048 0.011 0.000 1.338 33 H CB -0.208 29.482 29.762 -0.120 0.000 1.389 33 H HN -0.232 8.196 8.280 0.456 0.125 0.503 34 F N -1.136 119.007 119.950 0.322 0.000 2.134 34 F HA -0.357 4.510 4.527 0.566 0.000 0.299 34 F C 2.346 178.347 175.800 0.334 0.000 1.097 34 F CA 4.543 62.768 58.000 0.374 0.000 1.264 34 F CB -0.587 38.556 39.000 0.237 0.000 1.001 34 F HN -0.153 8.323 8.300 0.293 0.000 0.479 35 H N 0.152 119.452 119.070 0.384 0.000 2.267 35 H HA -0.329 4.349 4.556 0.203 0.000 0.297 35 H C 3.217 178.603 175.328 0.096 0.000 1.080 35 H CA 2.750 58.920 56.048 0.204 0.000 1.278 35 H CB 0.185 30.038 29.762 0.152 0.000 1.365 35 H HN 0.089 8.558 8.280 0.314 0.000 0.489 36 E N -1.649 118.679 120.200 0.214 0.000 2.118 36 E HA -0.282 4.101 4.350 0.055 0.000 0.195 36 E C 1.419 178.033 176.600 0.023 0.000 0.992 36 E CA 2.347 58.794 56.400 0.079 0.000 0.804 36 E CB -0.340 29.381 29.700 0.035 0.000 0.741 36 E HN -0.482 8.024 8.360 0.245 0.000 0.458 37 S N -3.309 112.420 115.700 0.050 0.000 2.419 37 S HA -0.157 4.285 4.470 -0.045 0.000 0.233 37 S C 0.684 175.045 174.600 -0.399 0.000 1.016 37 S CA 1.455 59.614 58.200 -0.068 0.000 0.974 37 S CB 0.783 64.093 63.200 0.183 0.000 0.786 37 S HN -0.229 8.085 8.310 0.147 0.084 0.492 38 G N -1.157 107.432 108.800 -0.352 0.000 2.186 38 G HA2 -0.162 3.732 3.960 -0.174 0.000 0.130 38 G HA3 -0.162 3.512 3.960 -0.477 0.000 0.130 38 G C -0.895 173.687 174.900 -0.530 0.000 1.031 38 G CA -0.232 44.620 45.100 -0.414 0.000 0.697 38 G HN -0.497 7.593 8.290 -0.087 0.148 0.494 39 F N -0.001 120.064 119.950 0.191 0.000 2.434 39 F HA 0.412 4.999 4.527 0.100 0.000 0.355 39 F C -0.197 175.711 175.800 0.180 0.000 1.115 39 F CA -2.142 55.954 58.000 0.159 0.000 1.010 39 F CB 0.224 39.341 39.000 0.195 0.000 1.234 39 F HN -0.082 8.196 8.300 0.117 0.093 0.439 40 T N -1.615 113.104 114.554 0.275 0.000 2.953 40 T HA 0.056 4.641 4.350 0.392 0.000 0.247 40 T C 0.098 174.894 174.700 0.160 0.000 1.029 40 T CA 1.410 63.658 62.100 0.248 0.000 1.144 40 T CB 1.659 70.618 68.868 0.151 0.000 0.870 40 T HN -0.033 8.337 8.240 0.217 0.000 0.446 41 T N -2.057 112.555 114.554 0.096 0.000 2.938 41 T HA 0.197 4.738 4.350 0.025 -0.176 0.285 41 T C 0.468 175.122 174.700 -0.077 0.000 1.028 41 T CA -2.698 59.413 62.100 0.019 0.000 1.005 41 T CB 3.723 72.599 68.868 0.014 0.000 1.157 41 T HN -0.966 7.342 8.240 0.112 0.000 0.550 42 V N 1.188 121.001 119.914 -0.167 0.000 2.407 42 V HA -0.334 3.453 4.120 -0.555 0.000 0.248 42 V C 2.271 178.204 176.094 -0.269 0.000 1.055 42 V CA 3.081 65.160 62.300 -0.367 0.000 1.049 42 V CB -1.009 30.562 31.823 -0.419 0.000 0.662 42 V HN 0.000 8.123 8.190 -0.112 0.000 0.455 43 K N 0.988 121.303 120.400 -0.143 0.000 2.034 43 K HA -0.379 3.877 4.320 -0.108 0.000 0.214 43 K C 1.715 178.280 176.600 -0.059 0.000 1.051 43 K CA 3.162 59.395 56.287 -0.090 0.000 0.931 43 K CB -0.650 31.825 32.500 -0.041 0.000 0.715 43 K HN -0.544 7.639 8.250 -0.111 0.000 0.446 44 D N -1.393 119.010 120.400 0.005 0.000 2.280 44 D HA -0.232 4.477 4.640 0.115 0.000 0.206 44 D C 1.886 178.233 176.300 0.078 0.000 0.988 44 D CA 3.092 57.167 54.000 0.125 0.000 0.886 44 D CB -0.536 40.431 40.800 0.278 0.000 0.914 44 D HN -0.361 8.013 8.370 0.006 0.000 0.473 45 C N -0.814 118.396 119.300 -0.150 0.000 2.509 45 C HA 0.004 4.183 4.460 -0.469 0.000 0.301 45 C C 0.837 175.706 174.990 -0.202 0.000 1.317 45 C CA -0.053 58.766 59.018 -0.331 0.000 1.667 45 C CB -1.464 25.969 27.740 -0.511 0.000 1.717 45 C HN 0.027 7.942 8.230 -0.176 0.209 0.595 46 A N 1.577 124.336 122.820 -0.101 0.000 2.014 46 A HA -0.141 4.125 4.320 -0.091 0.000 0.218 46 A C 0.149 177.710 177.584 -0.038 0.000 1.163 46 A CA 2.360 54.356 52.037 -0.067 0.000 0.652 46 A CB -0.532 18.446 19.000 -0.037 0.000 0.808 46 A HN 0.501 8.414 8.150 -0.061 0.200 0.449 47 A N -3.452 119.365 122.820 -0.007 0.000 2.545 47 A HA 0.186 4.511 4.320 0.008 0.000 0.277 47 A C -1.108 176.484 177.584 0.013 0.000 1.301 47 A CA -0.816 51.234 52.037 0.022 0.000 0.935 47 A CB 0.328 19.369 19.000 0.068 0.000 1.093 47 A HN -0.291 7.841 8.150 0.011 0.024 0.519 48 I N -0.161 120.374 120.570 -0.060 0.000 2.498 48 I HA -0.055 4.096 4.170 -0.033 0.000 0.301 48 I C -1.793 174.291 176.117 -0.054 0.000 0.984 48 I CA -0.214 61.033 61.300 -0.088 0.000 1.204 48 I CB 1.256 39.108 38.000 -0.246 0.000 1.362 48 I HN -0.799 7.178 8.210 -0.090 0.179 0.471 49 N N 2.583 121.266 118.700 -0.029 0.000 2.494 49 N HA 0.266 4.992 4.740 -0.022 0.000 0.270 49 N C -0.775 174.726 175.510 -0.015 0.000 1.285 49 N CA -1.193 51.847 53.050 -0.018 0.000 0.812 49 N CB 3.308 41.791 38.487 -0.008 0.000 1.557 49 N HN -0.294 8.074 8.380 -0.019 0.000 0.487 50 D N 1.577 121.970 120.400 -0.012 0.000 2.191 50 D HA -0.436 4.193 4.640 -0.018 0.000 0.190 50 D C 1.966 178.252 176.300 -0.024 0.000 1.007 50 D CA 3.753 57.743 54.000 -0.016 0.000 0.865 50 D CB -0.209 40.585 40.800 -0.010 0.000 0.929 50 D HN 0.450 8.815 8.370 -0.009 0.000 0.447 51 S N -2.084 113.608 115.700 -0.014 0.000 2.365 51 S HA -0.220 4.242 4.470 -0.014 0.000 0.225 51 S C 1.840 176.433 174.600 -0.012 0.000 1.039 51 S CA 2.874 61.068 58.200 -0.011 0.000 1.033 51 S CB -0.273 62.926 63.200 -0.001 0.000 0.887 51 S HN -0.085 8.212 8.310 -0.009 0.007 0.447 52 L N 0.796 122.016 121.223 -0.006 0.000 2.056 52 L HA -0.186 4.167 4.340 0.022 0.000 0.207 52 L C 1.333 178.179 176.870 -0.040 0.000 1.078 52 L CA 2.492 57.335 54.840 0.006 0.000 0.749 52 L CB -0.312 41.768 42.059 0.035 0.000 0.901 52 L HN -0.000 8.125 8.230 -0.004 0.103 0.433 53 L N -1.682 119.498 121.223 -0.072 0.000 1.990 53 L HA -0.474 3.726 4.340 -0.233 0.000 0.213 53 L C 2.550 179.307 176.870 -0.189 0.000 1.072 53 L CA 3.537 58.281 54.840 -0.161 0.000 0.755 53 L CB -1.269 40.717 42.059 -0.121 0.000 0.889 53 L HN -0.127 8.005 8.230 -0.047 0.070 0.432 54 Q N -6.201 113.528 119.800 -0.118 0.000 2.437 54 Q HA -0.145 4.334 4.340 -0.132 -0.218 0.210 54 Q C 0.852 176.811 176.000 -0.068 0.000 0.972 54 Q CA 1.514 57.258 55.803 -0.098 0.000 0.903 54 Q CB -0.751 27.951 28.738 -0.060 0.000 0.967 54 Q HN -0.086 8.133 8.270 -0.085 0.000 0.486 55 K N -0.752 119.615 120.400 -0.054 0.000 2.078 55 K HA -0.170 4.142 4.320 -0.014 0.000 0.203 55 K C 2.339 178.931 176.600 -0.013 0.000 1.043 55 K CA 1.566 57.840 56.287 -0.020 0.000 0.960 55 K CB 0.642 33.143 32.500 0.001 0.000 0.761 55 K HN -0.565 7.431 8.250 -0.063 0.216 0.448 56 I N -6.967 113.585 120.570 -0.030 0.000 2.399 56 I HA -0.438 3.756 4.170 0.039 0.000 0.254 56 I C 0.437 176.594 176.117 0.066 0.000 1.146 56 I CA 2.374 63.675 61.300 0.002 0.000 1.412 56 I CB 0.036 37.992 38.000 -0.073 0.000 1.076 56 I HN 0.169 8.346 8.210 -0.055 0.000 0.432 57 G N -2.474 106.324 108.800 -0.003 0.000 3.382 57 G HA2 -0.186 3.809 3.960 0.060 0.000 0.214 57 G HA3 -0.186 3.919 3.960 0.242 0.000 0.214 57 G C -1.112 173.746 174.900 -0.070 0.000 1.025 57 G CA -0.584 44.552 45.100 0.059 0.000 0.869 57 G HN -0.854 7.349 8.290 -0.082 0.038 0.458 58 I N 1.649 122.037 120.570 -0.304 0.000 3.417 58 I HA -0.451 3.499 4.170 -0.367 0.000 0.317 58 I C 0.625 176.663 176.117 -0.131 0.000 1.257 58 I CA 1.083 62.149 61.300 -0.390 0.000 1.379 58 I CB -0.523 37.083 38.000 -0.658 0.000 1.419 58 I HN -0.337 7.633 8.210 -0.400 0.000 0.507 59 S N 7.526 123.218 115.700 -0.013 0.000 2.335 59 S HA -0.021 4.442 4.470 -0.011 0.000 0.217 59 S C -0.821 173.773 174.600 -0.011 0.000 1.032 59 S CA 4.067 62.269 58.200 0.003 0.000 0.985 59 S CB -1.103 62.117 63.200 0.034 0.000 0.896 59 S HN 0.491 8.831 8.310 0.051 0.000 0.445 60 P HA 0.102 4.485 4.420 -0.061 0.000 0.271 60 P C -0.531 176.743 177.300 -0.043 0.000 1.216 60 P CA 0.330 63.399 63.100 -0.050 0.000 0.771 60 P CB 0.718 32.337 31.700 -0.136 0.000 0.864 61 T N 3.400 117.922 114.554 -0.053 0.000 2.852 61 T HA -0.197 4.138 4.350 -0.024 0.000 0.256 61 T C 2.159 176.853 174.700 -0.010 0.000 1.038 61 T CA 3.612 65.695 62.100 -0.029 0.000 1.141 61 T CB -0.149 68.703 68.868 -0.026 0.000 0.869 61 T HN -0.018 8.185 8.240 -0.062 0.000 0.439 62 G N 0.303 109.073 108.800 -0.051 0.000 2.606 62 G HA2 -0.331 3.630 3.960 -0.000 0.000 0.223 62 G HA3 -0.331 3.582 3.960 -0.080 0.000 0.223 62 G C 1.208 176.157 174.900 0.080 0.000 1.106 62 G CA 2.281 47.365 45.100 -0.027 0.000 0.745 62 G HN 0.386 8.629 8.290 -0.078 0.000 0.597 63 H N 0.540 119.644 119.070 0.056 0.000 2.384 63 H HA -0.101 4.503 4.556 0.080 0.000 0.300 63 H C 2.231 177.605 175.328 0.076 0.000 1.057 63 H CA 1.299 57.407 56.048 0.100 0.000 1.370 63 H CB 0.220 30.120 29.762 0.230 0.000 1.417 63 H HN -0.115 8.126 8.280 0.008 0.044 0.527 64 R N -0.113 120.475 120.500 0.147 0.000 2.115 64 R HA -0.466 3.894 4.340 0.034 0.000 0.239 64 R C 2.176 178.522 176.300 0.077 0.000 1.133 64 R CA 4.069 60.203 56.100 0.057 0.000 0.935 64 R CB -0.486 29.810 30.300 -0.005 0.000 0.853 64 R HN 0.169 8.417 8.270 0.121 0.095 0.433 65 R N -2.854 117.685 120.500 0.065 0.000 2.096 65 R HA -0.372 3.995 4.340 0.046 0.000 0.240 65 R C 2.177 178.521 176.300 0.073 0.000 1.139 65 R CA 3.742 59.876 56.100 0.057 0.000 0.952 65 R CB -0.433 29.892 30.300 0.042 0.000 0.854 65 R HN -0.465 7.839 8.270 0.057 0.000 0.436 66 R N -0.563 119.990 120.500 0.089 0.000 2.105 66 R HA -0.279 4.097 4.340 0.060 0.000 0.239 66 R C 2.489 178.839 176.300 0.084 0.000 1.135 66 R CA 2.999 59.145 56.100 0.076 0.000 0.967 66 R CB -0.516 29.831 30.300 0.078 0.000 0.861 66 R HN -0.694 7.639 8.270 0.106 0.000 0.442 67 I N -0.512 120.133 120.570 0.124 0.000 2.163 67 I HA -0.501 3.757 4.170 0.147 0.000 0.240 67 I C 1.733 178.019 176.117 0.281 0.000 1.081 67 I CA 4.339 65.770 61.300 0.219 0.000 1.353 67 I CB 0.050 38.218 38.000 0.280 0.000 1.054 67 I HN -0.177 8.001 8.210 0.130 0.110 0.407 68 L N -0.641 120.677 121.223 0.157 0.000 1.989 68 L HA -0.544 3.835 4.340 0.066 0.000 0.211 68 L C 1.997 178.914 176.870 0.078 0.000 1.071 68 L CA 3.598 58.491 54.840 0.088 0.000 0.749 68 L CB -0.764 41.322 42.059 0.046 0.000 0.890 68 L HN 0.188 8.496 8.230 0.129 0.000 0.431 69 K N -1.486 118.960 120.400 0.077 0.000 2.032 69 K HA -0.524 3.821 4.320 0.041 0.000 0.218 69 K C 2.236 178.882 176.600 0.076 0.000 1.054 69 K CA 2.958 59.282 56.287 0.061 0.000 0.941 69 K CB -0.721 31.811 32.500 0.054 0.000 0.720 69 K HN 0.186 8.377 8.250 0.077 0.105 0.449 70 Q N -1.749 118.130 119.800 0.132 0.000 2.030 70 Q HA -0.310 4.098 4.340 0.113 0.000 0.204 70 Q C 2.602 178.687 176.000 0.142 0.000 0.986 70 Q CA 3.159 59.069 55.803 0.179 0.000 0.843 70 Q CB -0.055 28.864 28.738 0.302 0.000 0.904 70 Q HN -0.801 7.554 8.270 0.142 0.000 0.420 71 L N -0.556 120.736 121.223 0.115 0.000 2.051 71 L HA -0.522 3.627 4.340 -0.318 0.000 0.214 71 L C 2.430 179.246 176.870 -0.089 0.000 1.076 71 L CA 3.131 57.882 54.840 -0.148 0.000 0.758 71 L CB -0.623 41.298 42.059 -0.230 0.000 0.890 71 L HN -0.144 8.232 8.230 0.243 0.000 0.433 72 Q N -1.963 117.819 119.800 -0.031 0.000 2.050 72 Q HA -0.320 3.996 4.340 -0.041 0.000 0.202 72 Q C 2.866 178.856 176.000 -0.017 0.000 0.980 72 Q CA 3.124 58.912 55.803 -0.025 0.000 0.840 72 Q CB -0.653 28.081 28.738 -0.006 0.000 0.898 72 Q HN 0.183 8.445 8.270 -0.000 0.008 0.424 73 I N -0.293 120.278 120.570 0.003 0.000 2.226 73 I HA -0.419 3.753 4.170 0.004 0.000 0.245 73 I C 2.243 178.359 176.117 -0.002 0.000 1.100 73 I CA 3.348 64.653 61.300 0.007 0.000 1.374 73 I CB -0.337 37.678 38.000 0.024 0.000 1.057 73 I HN -0.894 7.253 8.210 0.018 0.074 0.413 74 I N -0.702 119.863 120.570 -0.009 0.000 2.110 74 I HA -0.552 3.614 4.170 -0.007 0.000 0.236 74 I C 1.656 177.744 176.117 -0.049 0.000 1.068 74 I CA 4.270 65.554 61.300 -0.026 0.000 1.333 74 I CB -0.216 37.755 38.000 -0.049 0.000 1.054 74 I HN 0.110 8.319 8.210 -0.001 0.000 0.402 75 L N -2.012 119.162 121.223 -0.081 0.000 2.034 75 L HA -0.471 3.820 4.340 -0.082 0.000 0.217 75 L C 1.816 178.660 176.870 -0.044 0.000 1.077 75 L CA 3.271 58.066 54.840 -0.076 0.000 0.769 75 L CB -0.583 41.421 42.059 -0.092 0.000 0.890 75 L HN 0.259 8.325 8.230 -0.107 0.099 0.435 76 S N -3.223 112.457 115.700 -0.034 0.000 2.387 76 S HA -0.232 4.225 4.470 -0.021 0.000 0.230 76 S C 1.164 175.756 174.600 -0.014 0.000 1.035 76 S CA 2.403 60.591 58.200 -0.020 0.000 1.014 76 S CB 0.053 63.245 63.200 -0.014 0.000 0.836 76 S HN -0.459 7.830 8.310 -0.037 -0.001 0.466 77 K N -0.979 119.413 120.400 -0.013 0.000 2.001 77 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 77 K C 0.690 177.286 176.600 -0.008 0.000 1.048 77 K CA 1.635 57.918 56.287 -0.006 0.000 0.932 77 K CB 0.239 32.737 32.500 -0.003 0.000 0.715 77 K HN -0.318 7.799 8.250 -0.017 0.122 0.437 78 M N 0.309 119.899 119.600 -0.016 0.000 2.997 78 M HA -0.280 4.193 4.480 -0.012 0.000 0.401 78 M C -0.830 175.465 176.300 -0.010 0.000 1.798 78 M CA 1.395 56.686 55.300 -0.016 0.000 1.286 78 M CB -1.205 31.378 32.600 -0.028 0.000 2.036 78 M HN -0.778 7.498 8.290 -0.024 0.000 0.480 79 Q N 0.818 120.617 119.800 -0.002 0.000 2.418 79 Q HA 0.173 4.513 4.340 -0.001 0.000 0.282 79 Q C -1.240 174.765 176.000 0.008 0.000 1.044 79 Q CA -0.738 55.066 55.803 0.002 0.000 0.813 79 Q CB 3.830 32.571 28.738 0.005 0.000 1.428 79 Q HN -0.610 7.660 8.270 0.000 0.000 0.402 80 D N 1.598 122.003 120.400 0.009 0.000 2.894 80 D HA 0.099 4.747 4.640 0.015 0.000 0.248 80 D C -1.193 175.121 176.300 0.023 0.000 1.291 80 D CA 0.309 54.318 54.000 0.014 0.000 0.840 80 D CB -0.145 40.661 40.800 0.010 0.000 1.044 80 D HN 0.269 8.643 8.370 0.006 0.000 0.484 81 I N -3.036 117.552 120.570 0.030 0.000 2.525 81 I HA 0.424 4.622 4.170 0.046 0.000 0.301 81 I C -1.875 174.290 176.117 0.079 0.000 0.992 81 I CA -3.436 57.893 61.300 0.049 0.000 1.162 81 I CB 1.388 39.412 38.000 0.039 0.000 1.332 81 I HN -0.612 7.527 8.210 0.026 0.087 0.458 82 P HA 0.056 4.525 4.420 0.082 0.000 0.272 82 P C -1.369 176.045 177.300 0.191 0.000 1.230 82 P CA -0.656 62.536 63.100 0.153 0.000 0.788 82 P CB 0.631 32.474 31.700 0.237 0.000 0.949 83 I N 0.514 121.119 120.570 0.058 0.000 2.452 83 I HA -0.119 4.100 4.170 0.082 0.000 0.287 83 I C -0.361 175.717 176.117 -0.065 0.000 1.079 83 I CA 0.585 61.900 61.300 0.025 0.000 1.387 83 I CB -0.651 37.330 38.000 -0.032 0.000 1.404 83 I HN -0.101 8.111 8.210 0.004 0.000 0.522 84 Y N 7.927 128.227 120.300 -0.001 0.000 2.402 84 Y HA 0.141 4.690 4.550 -0.000 0.000 0.325 84 Y C -1.188 174.712 175.900 -0.000 0.000 1.009 84 Y CA -0.063 58.036 58.100 -0.001 0.000 1.278 84 Y CB 1.275 39.734 38.460 -0.001 0.000 1.105 84 Y HN 0.169 8.570 8.280 0.202 0.000 0.476 85 A N 5.028 127.891 122.820 0.071 0.000 2.476 85 A HA 0.361 4.726 4.320 0.075 0.000 0.280 85 A C -1.075 176.528 177.584 0.031 0.000 1.081 85 A CA 0.230 52.299 52.037 0.053 0.000 0.753 85 A CB 0.775 19.791 19.000 0.028 0.000 1.248 85 A HN 0.273 8.417 8.150 -0.010 0.000 0.424 86 S N 3.932 119.658 115.700 0.044 0.000 2.704 86 S HA 0.337 4.817 4.470 0.017 0.000 0.305 86 S C 0.355 174.968 174.600 0.021 0.000 1.107 86 S CA -0.589 57.629 58.200 0.030 0.000 0.993 86 S CB 1.573 64.798 63.200 0.043 0.000 1.110 86 S HN 0.033 8.377 8.310 0.057 0.000 0.534 87 G N -0.532 108.276 108.800 0.014 0.000 2.641 87 G HA2 0.306 4.273 3.960 0.011 0.000 0.239 87 G HA3 0.306 4.270 3.960 0.008 0.000 0.239 87 G C -1.725 173.182 174.900 0.012 0.000 1.402 87 G CA -1.118 43.989 45.100 0.011 0.000 1.046 87 G HN 0.156 8.453 8.290 0.013 0.000 0.565 88 P HA 0.060 4.485 4.420 0.009 0.000 0.269 88 P C -1.559 175.746 177.300 0.008 0.000 1.263 88 P CA 0.250 63.355 63.100 0.008 0.000 0.813 88 P CB -1.176 30.527 31.700 0.006 0.000 0.868 89 S N 3.784 119.490 115.700 0.010 0.000 2.570 89 S HA 0.094 4.568 4.470 0.008 0.000 0.286 89 S C 0.020 174.626 174.600 0.010 0.000 1.143 89 S CA -0.184 58.021 58.200 0.010 0.000 0.921 89 S CB 1.689 64.895 63.200 0.011 0.000 1.108 89 S HN -0.279 8.037 8.310 0.011 0.000 0.456 90 S N 3.577 119.281 115.700 0.008 0.000 2.398 90 S HA 0.189 4.664 4.470 0.008 0.000 0.220 90 S C 0.578 175.183 174.600 0.008 0.000 1.046 90 S CA -0.020 58.185 58.200 0.008 0.000 0.953 90 S CB 0.446 63.649 63.200 0.006 0.000 0.856 90 S HN 0.439 8.753 8.310 0.007 0.000 0.506 91 G N 0.000 108.805 108.800 0.008 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 91 G CA 0.000 45.105 45.100 0.008 0.000 0.502 91 G HN 0.000 8.294 8.290 0.007 0.000 0.925