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 2cp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFRV GERVWVNGNK PGFIQFLGET QFAPGQWAGI VLDEPIGKND DATA SEQUENCE GSVAGVRYFQ CEPLKGIFTR PSKLTRKVSG PSSG 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 2.136 117.828 115.700 -0.013 0.000 2.387 2 S HA -0.104 4.359 4.470 -0.011 0.000 0.226 2 S C 0.015 174.605 174.600 -0.017 0.000 1.026 2 S CA 0.527 58.719 58.200 -0.014 0.000 0.972 2 S CB 0.473 63.663 63.200 -0.017 0.000 0.814 2 S HN 0.231 8.532 8.310 -0.014 0.000 0.477 3 S N 1.555 117.243 115.700 -0.020 0.000 3.232 3 S HA -0.213 4.244 4.470 -0.022 0.000 0.706 3 S C -0.438 174.147 174.600 -0.025 0.000 0.765 3 S CA -0.215 57.972 58.200 -0.021 0.000 1.402 3 S CB 0.400 63.590 63.200 -0.017 0.000 1.062 3 S HN -0.198 8.100 8.310 -0.020 0.000 0.744 4 G N 4.511 113.292 108.800 -0.031 0.000 2.964 4 G HA2 -0.209 3.730 3.960 -0.036 0.000 0.229 4 G HA3 -0.209 3.731 3.960 -0.034 0.000 0.229 4 G C -0.961 173.909 174.900 -0.051 0.000 1.395 4 G CA -0.431 44.647 45.100 -0.037 0.000 1.060 4 G HN 0.124 8.395 8.290 -0.031 0.000 0.568 5 S N 0.425 116.091 115.700 -0.057 0.000 3.385 5 S HA -0.143 4.279 4.470 -0.081 0.000 0.613 5 S C 0.284 174.821 174.600 -0.106 0.000 0.653 5 S CA 0.358 58.509 58.200 -0.083 0.000 1.401 5 S CB -0.092 63.057 63.200 -0.085 0.000 1.031 5 S HN 0.090 8.372 8.310 -0.047 0.000 0.883 6 S N 4.817 120.449 115.700 -0.113 0.000 2.527 6 S HA 0.057 4.462 4.470 -0.109 0.000 0.225 6 S C 0.502 174.992 174.600 -0.183 0.000 1.046 6 S CA 0.518 58.646 58.200 -0.119 0.000 0.929 6 S CB 1.128 64.279 63.200 -0.082 0.000 0.851 6 S HN 0.203 8.453 8.310 -0.101 0.000 0.565 7 G N 0.405 109.088 108.800 -0.195 0.000 3.243 7 G HA2 0.277 3.983 3.960 -0.423 0.000 0.248 7 G HA3 0.277 4.147 3.960 -0.151 0.000 0.248 7 G C -2.157 172.534 174.900 -0.348 0.000 1.267 7 G CA -0.544 44.385 45.100 -0.285 0.000 0.906 7 G HN -0.544 7.662 8.290 -0.141 0.000 0.592 8 F N -1.615 118.330 119.950 -0.007 0.000 2.408 8 F HA 0.186 4.708 4.527 -0.008 0.000 0.325 8 F C -0.243 175.549 175.800 -0.014 0.000 1.082 8 F CA -0.564 57.431 58.000 -0.009 0.000 1.032 8 F CB 1.626 40.621 39.000 -0.009 0.000 1.259 8 F HN -0.135 8.183 8.300 0.029 0.000 0.503 9 R N -0.061 120.563 120.500 0.207 0.000 2.944 9 R HA 0.303 4.683 4.340 0.067 0.000 0.233 9 R C -1.368 174.973 176.300 0.067 0.000 1.346 9 R CA -1.498 54.659 56.100 0.095 0.000 1.082 9 R CB 2.632 32.971 30.300 0.064 0.000 1.434 9 R HN -0.073 8.529 8.270 0.271 -0.169 0.510 10 V N -0.597 119.332 119.914 0.026 0.000 2.470 10 V HA -0.326 3.789 4.120 -0.009 0.000 0.276 10 V C 0.820 176.931 176.094 0.030 0.000 1.040 10 V CA 1.674 63.977 62.300 0.005 0.000 1.008 10 V CB -0.152 31.659 31.823 -0.021 0.000 0.990 10 V HN 0.163 8.363 8.190 0.017 0.000 0.477 11 G N 6.697 115.523 108.800 0.044 0.000 2.140 11 G HA2 -0.358 3.701 3.960 0.166 0.000 0.211 11 G HA3 -0.358 3.656 3.960 0.091 0.000 0.211 11 G C -1.232 173.742 174.900 0.124 0.000 1.013 11 G CA -0.522 44.644 45.100 0.111 0.000 0.705 11 G HN 0.297 8.496 8.290 0.019 0.103 0.508 12 E N -0.371 119.849 120.200 0.032 0.000 2.221 12 E HA 0.157 4.506 4.350 -0.002 0.000 0.268 12 E C -1.404 175.034 176.600 -0.270 0.000 0.933 12 E CA -1.468 54.903 56.400 -0.048 0.000 0.809 12 E CB 2.683 32.398 29.700 0.025 0.000 1.190 12 E HN -0.627 7.738 8.360 0.008 0.000 0.406 13 R N 2.988 123.287 120.500 -0.335 0.000 2.216 13 R HA 0.125 4.002 4.340 -0.772 0.000 0.332 13 R C -0.448 175.628 176.300 -0.373 0.000 1.056 13 R CA -0.282 55.523 56.100 -0.492 0.000 0.901 13 R CB -0.306 29.780 30.300 -0.357 0.000 1.039 13 R HN 0.353 8.508 8.270 -0.190 0.000 0.456 14 V N -0.594 119.040 119.914 -0.467 0.000 2.864 14 V HA 0.602 4.475 4.120 -0.411 0.000 0.314 14 V C -1.804 174.176 176.094 -0.190 0.000 1.073 14 V CA -2.472 59.569 62.300 -0.432 0.000 0.956 14 V CB 3.261 34.674 31.823 -0.683 0.000 1.023 14 V HN -0.018 7.853 8.190 -0.530 0.000 0.435 15 W N 3.544 124.698 121.300 -0.244 0.000 2.282 15 W HA 0.172 4.889 4.660 -0.137 -0.139 0.322 15 W C -0.888 175.582 176.519 -0.080 0.000 1.011 15 W CA -1.091 56.174 57.345 -0.134 0.000 1.392 15 W CB 1.829 31.236 29.460 -0.089 0.000 1.215 15 W HN 0.481 8.765 8.180 0.173 0.000 0.394 16 V N 5.920 125.820 119.914 -0.023 0.000 2.715 16 V HA -0.198 3.951 4.120 0.049 0.000 0.299 16 V C 0.710 176.841 176.094 0.062 0.000 1.054 16 V CA 0.490 62.800 62.300 0.017 0.000 1.077 16 V CB -0.014 31.791 31.823 -0.029 0.000 0.972 16 V HN 1.031 9.029 8.190 -0.176 0.086 0.484 17 N N 3.993 122.741 118.700 0.080 0.000 2.708 17 N HA -0.333 4.454 4.740 0.079 0.000 0.251 17 N C 0.104 175.677 175.510 0.105 0.000 1.123 17 N CA 1.391 54.490 53.050 0.082 0.000 0.739 17 N CB -0.900 37.625 38.487 0.062 0.000 1.113 17 N HN 0.940 9.369 8.380 0.082 0.000 0.561 18 G N -5.458 103.429 108.800 0.145 0.000 2.258 18 G HA2 -0.350 3.727 3.960 0.195 0.000 0.274 18 G HA3 -0.350 3.676 3.960 0.109 0.000 0.274 18 G C -0.556 174.475 174.900 0.220 0.000 1.021 18 G CA 0.996 46.196 45.100 0.167 0.000 0.798 18 G HN -0.206 8.128 8.290 0.150 0.046 0.507 19 N N -2.963 115.907 118.700 0.283 0.000 2.706 19 N HA -0.050 4.957 4.740 0.445 0.000 0.219 19 N C -2.349 173.237 175.510 0.127 0.000 1.336 19 N CA 0.687 53.902 53.050 0.276 0.000 1.663 19 N CB 1.037 39.611 38.487 0.145 0.000 1.373 19 N HN -0.135 8.247 8.380 0.232 0.138 0.619 20 K N -0.706 119.684 120.400 -0.017 0.000 2.793 20 K HA 0.397 4.587 4.320 -0.216 0.000 0.269 20 K C -2.613 173.638 176.600 -0.582 0.000 1.124 20 K CA -2.179 53.967 56.287 -0.236 0.000 1.074 20 K CB 2.441 34.877 32.500 -0.107 0.000 1.322 20 K HN -0.150 8.155 8.250 0.091 0.000 0.532 21 P HA 0.642 4.297 4.420 -1.656 -0.229 0.272 21 P C -0.591 176.295 177.300 -0.690 0.000 1.230 21 P CA -0.861 61.400 63.100 -1.397 0.000 0.788 21 P CB 1.038 31.690 31.700 -1.748 0.000 0.949 22 G N -3.078 105.346 108.800 -0.626 0.000 2.473 22 G HA2 0.199 4.117 3.960 -0.213 0.000 0.298 22 G HA3 0.199 3.996 3.960 -0.269 0.002 0.298 22 G C -2.652 172.020 174.900 -0.380 0.000 1.575 22 G CA 0.666 45.555 45.100 -0.351 0.000 0.846 22 G HN -0.450 7.372 8.290 -0.780 0.000 0.585 23 F N 1.174 120.993 119.950 -0.218 0.000 2.396 23 F HA 0.376 4.962 4.527 -0.185 -0.170 0.343 23 F C 0.601 176.261 175.800 -0.233 0.000 1.104 23 F CA -0.094 57.790 58.000 -0.192 0.000 1.161 23 F CB 1.832 40.747 39.000 -0.142 0.000 1.146 23 F HN -0.295 8.140 8.300 0.223 0.000 0.522 24 I N 3.064 123.589 120.570 -0.076 0.000 2.474 24 I HA 0.177 4.422 4.170 -0.241 -0.220 0.287 24 I C 0.252 176.279 176.117 -0.150 0.000 1.048 24 I CA 0.997 62.205 61.300 -0.153 0.000 1.383 24 I CB 0.125 38.061 38.000 -0.108 0.000 1.412 24 I HN -0.008 8.156 8.210 -0.075 0.000 0.531 25 Q N 5.115 124.732 119.800 -0.305 0.000 2.620 25 Q HA 0.073 4.340 4.340 -0.122 0.000 0.232 25 Q C -0.677 175.268 176.000 -0.091 0.000 0.836 25 Q CA 0.522 56.176 55.803 -0.248 0.000 0.938 25 Q CB 2.068 30.512 28.738 -0.489 0.000 1.242 25 Q HN 0.057 8.061 8.270 -0.444 0.000 0.624 26 F N -0.180 119.617 119.950 -0.255 0.000 2.432 26 F HA 0.064 4.632 4.527 0.069 0.000 0.329 26 F C -1.777 174.024 175.800 0.003 0.000 1.076 26 F CA -0.238 57.759 58.000 -0.004 0.000 1.018 26 F CB 2.021 41.129 39.000 0.180 0.000 1.201 26 F HN -0.609 7.512 8.300 -0.299 0.000 0.489 27 L N 2.693 123.785 121.223 -0.219 0.000 2.505 27 L HA 0.495 5.088 4.340 0.195 -0.136 0.259 27 L C -0.833 176.037 176.870 0.001 0.000 0.952 27 L CA -0.675 54.168 54.840 0.005 0.000 0.840 27 L CB 3.911 45.940 42.059 -0.051 0.000 1.358 27 L HN -0.025 7.546 8.230 -1.098 0.000 0.409 28 G N 1.886 110.804 108.800 0.196 0.000 2.525 28 G HA2 -0.231 3.801 3.960 0.121 0.000 0.685 28 G HA3 -0.231 3.819 3.960 0.150 0.000 0.685 28 G C -2.087 173.023 174.900 0.351 0.000 1.290 28 G CA -0.826 44.395 45.100 0.202 0.000 0.915 28 G HN 0.107 8.528 8.290 0.218 0.000 0.548 29 E N -1.001 119.350 120.200 0.252 0.000 2.418 29 E HA 0.122 4.805 4.350 0.265 -0.174 0.261 29 E C -0.442 176.354 176.600 0.326 0.000 1.070 29 E CA 0.554 57.108 56.400 0.256 0.000 0.931 29 E CB 0.595 30.378 29.700 0.139 0.000 0.954 29 E HN 0.248 8.713 8.360 0.175 0.000 0.439 30 T N -2.799 111.880 114.554 0.209 0.000 2.889 30 T HA 0.248 4.689 4.350 0.151 0.000 0.278 30 T C 0.342 174.998 174.700 -0.073 0.000 0.995 30 T CA -2.293 59.776 62.100 -0.053 0.000 0.966 30 T CB 2.802 71.224 68.868 -0.743 0.000 1.237 30 T HN -0.369 8.058 8.240 0.311 0.000 0.591 31 Q N -0.593 119.212 119.800 0.008 0.000 2.324 31 Q HA 0.053 4.406 4.340 0.021 0.000 0.207 31 Q C 2.134 178.110 176.000 -0.040 0.000 0.928 31 Q CA 1.560 57.379 55.803 0.027 0.000 0.890 31 Q CB 0.812 29.607 28.738 0.094 0.000 1.001 31 Q HN 0.458 8.873 8.270 0.243 0.000 0.517 32 F N -2.724 117.226 119.950 -0.001 0.000 2.113 32 F HA -0.169 4.325 4.527 -0.055 0.000 0.297 32 F C -0.173 175.598 175.800 -0.048 0.000 1.103 32 F CA 0.782 58.736 58.000 -0.076 0.000 1.248 32 F CB 0.159 39.046 39.000 -0.189 0.000 0.999 32 F HN -0.774 7.593 8.300 0.111 0.000 0.475 33 A N -1.204 121.058 122.820 -0.930 0.000 2.435 33 A HA 0.480 4.781 4.320 -0.032 0.000 0.304 33 A C -3.205 174.366 177.584 -0.022 0.000 1.064 33 A CA -3.028 48.829 52.037 -0.300 0.000 0.727 33 A CB 1.154 20.105 19.000 -0.082 0.000 1.284 33 A HN -0.690 6.070 8.150 -2.318 0.000 0.415 34 P HA 0.069 4.531 4.420 0.071 0.000 0.277 34 P C -0.123 177.226 177.300 0.082 0.000 1.276 34 P CA -0.463 62.703 63.100 0.110 0.000 0.788 34 P CB 0.948 32.680 31.700 0.053 0.000 1.114 35 G N -3.729 105.032 108.800 -0.065 0.000 2.767 35 G HA2 -0.364 3.491 3.960 -0.175 0.000 0.686 35 G HA3 -0.364 3.349 3.960 -0.412 0.000 0.686 35 G C -0.982 173.706 174.900 -0.353 0.000 1.213 35 G CA -0.627 44.316 45.100 -0.262 0.000 0.803 35 G HN -0.160 8.118 8.290 -0.019 0.000 0.603 36 Q N 2.403 122.057 119.800 -0.243 0.000 2.244 36 Q HA -0.182 4.182 4.340 0.027 -0.008 0.276 36 Q C -0.700 175.190 176.000 -0.183 0.000 1.122 36 Q CA 1.453 57.190 55.803 -0.111 0.000 0.920 36 Q CB 0.113 28.817 28.738 -0.057 0.000 1.186 36 Q HN 0.375 8.523 8.270 -0.203 0.000 0.393 37 W N 4.563 125.928 121.300 0.108 0.000 2.415 37 W HA 0.216 4.959 4.660 0.138 0.000 0.355 37 W C -1.588 175.039 176.519 0.180 0.000 1.161 37 W CA -1.464 55.976 57.345 0.158 0.000 1.315 37 W CB 2.501 32.088 29.460 0.210 0.000 1.261 37 W HN 0.217 8.488 8.180 0.350 0.119 0.636 38 A N -1.246 121.840 122.820 0.444 0.000 2.466 38 A HA 0.644 5.219 4.320 0.234 -0.115 0.291 38 A C -1.019 176.608 177.584 0.071 0.000 1.234 38 A CA -1.199 50.978 52.037 0.233 0.000 0.752 38 A CB 1.829 20.930 19.000 0.169 0.000 1.153 38 A HN 0.152 8.648 8.150 0.576 0.000 0.458 39 G N 3.196 111.955 108.800 -0.068 0.000 2.343 39 G HA2 0.252 3.870 3.960 -0.823 0.000 0.254 39 G HA3 0.252 3.841 3.960 -0.619 0.000 0.254 39 G C -1.808 172.808 174.900 -0.473 0.000 1.277 39 G CA 0.073 44.861 45.100 -0.519 0.000 0.909 39 G HN -0.063 8.299 8.290 0.119 0.000 0.502 40 I N 5.171 125.491 120.570 -0.416 0.000 2.465 40 I HA 0.167 4.278 4.170 -0.299 -0.120 0.291 40 I C -1.198 174.786 176.117 -0.222 0.000 1.014 40 I CA -0.749 60.379 61.300 -0.287 0.000 1.093 40 I CB 3.840 41.728 38.000 -0.188 0.000 1.267 40 I HN 0.639 8.589 8.210 -0.433 0.000 0.431 41 V N 7.818 127.628 119.914 -0.172 0.000 2.320 41 V HA 0.234 4.548 4.120 0.027 -0.178 0.265 41 V C -0.656 175.424 176.094 -0.023 0.000 1.048 41 V CA -0.827 61.450 62.300 -0.038 0.000 0.865 41 V CB -0.028 31.797 31.823 0.003 0.000 1.043 41 V HN 0.874 8.825 8.190 -0.178 0.132 0.474 42 L N 7.154 128.358 121.223 -0.033 0.000 2.485 42 L HA -0.235 4.236 4.340 -0.129 -0.209 0.275 42 L C -0.019 176.832 176.870 -0.033 0.000 1.207 42 L CA 0.841 55.641 54.840 -0.066 0.000 0.855 42 L CB 0.393 42.420 42.059 -0.054 0.000 1.114 42 L HN 0.111 8.251 8.230 -0.010 0.084 0.485 43 D N 1.004 121.368 120.400 -0.061 0.000 2.234 43 D HA -0.157 4.489 4.640 0.010 0.000 0.205 43 D C -0.456 175.831 176.300 -0.022 0.000 0.962 43 D CA 2.511 56.496 54.000 -0.024 0.000 0.855 43 D CB 1.209 41.986 40.800 -0.038 0.000 0.951 43 D HN -0.032 8.265 8.370 -0.123 0.000 0.500 44 E N -3.993 116.185 120.200 -0.036 0.000 2.244 44 E HA 0.507 4.849 4.350 -0.013 0.000 0.266 44 E C -2.204 174.386 176.600 -0.016 0.000 0.914 44 E CA -3.326 53.061 56.400 -0.022 0.000 0.794 44 E CB 1.971 31.657 29.700 -0.023 0.000 1.210 44 E HN -0.159 8.143 8.360 -0.058 0.023 0.414 45 P HA 0.078 4.625 4.420 -0.002 -0.128 0.256 45 P C -1.101 176.196 177.300 -0.005 0.000 1.688 45 P CA 0.403 63.501 63.100 -0.004 0.000 1.162 45 P CB -1.191 30.508 31.700 -0.003 0.000 1.870 46 I N -3.198 117.368 120.570 -0.007 0.000 3.297 46 I HA 0.474 4.643 4.170 -0.002 0.000 0.321 46 I C -1.210 174.906 176.117 -0.001 0.000 1.503 46 I CA -1.258 60.039 61.300 -0.005 0.000 0.929 46 I CB 0.108 38.103 38.000 -0.009 0.000 1.531 46 I HN -0.193 7.985 8.210 -0.009 0.027 0.599 47 G N -0.196 108.607 108.800 0.004 0.000 2.940 47 G HA2 0.293 4.262 3.960 0.015 0.000 0.164 47 G HA3 0.293 4.266 3.960 0.021 0.000 0.164 47 G C -0.951 173.958 174.900 0.014 0.000 1.326 47 G CA -0.417 44.692 45.100 0.014 0.000 1.020 47 G HN -0.611 7.681 8.290 0.003 0.000 0.586 48 K N -2.521 117.892 120.400 0.021 0.000 2.585 48 K HA 0.314 4.630 4.320 -0.007 0.000 0.198 48 K C 0.597 177.190 176.600 -0.011 0.000 1.403 48 K CA 0.210 56.497 56.287 0.001 0.000 1.021 48 K CB 2.314 34.811 32.500 -0.005 0.000 1.558 48 K HN 0.046 8.320 8.250 0.040 0.000 0.524 49 N N -0.357 118.353 118.700 0.017 0.000 2.518 49 N HA 0.121 4.833 4.740 -0.047 0.000 0.284 49 N C -2.292 173.234 175.510 0.027 0.000 1.230 49 N CA -0.395 52.655 53.050 0.001 0.000 0.941 49 N CB 2.561 41.051 38.487 0.004 0.000 1.219 49 N HN -0.476 7.940 8.380 0.060 0.000 0.560 50 D N -3.014 117.374 120.400 -0.019 0.000 2.879 50 D HA 0.242 4.894 4.640 0.020 0.000 0.351 50 D C -0.623 175.593 176.300 -0.141 0.000 1.239 50 D CA -0.781 53.200 54.000 -0.032 0.000 0.771 50 D CB 0.159 40.941 40.800 -0.031 0.000 1.176 50 D HN -0.287 8.049 8.370 -0.056 0.000 0.496 51 G N -1.116 107.500 108.800 -0.308 0.000 2.284 51 G HA2 -0.337 2.388 3.960 -2.057 0.000 0.230 51 G HA3 -0.337 3.379 3.960 -0.587 -0.108 0.230 51 G C -1.134 173.521 174.900 -0.407 0.000 1.021 51 G CA 0.188 44.809 45.100 -0.797 0.000 0.619 51 G HN 0.161 8.363 8.290 -0.146 0.000 0.510 52 S N 1.113 116.684 115.700 -0.215 0.000 2.502 52 S HA 0.696 5.255 4.470 -0.162 -0.187 0.304 52 S C -1.396 173.049 174.600 -0.258 0.000 1.097 52 S CA -1.288 56.797 58.200 -0.192 0.000 1.045 52 S CB 2.212 65.306 63.200 -0.176 0.000 1.019 52 S HN -0.776 7.325 8.310 -0.185 0.098 0.481 53 V N 6.515 126.196 119.914 -0.388 0.000 2.326 53 V HA 0.170 4.160 4.120 -0.515 -0.179 0.281 53 V C -0.121 175.708 176.094 -0.441 0.000 1.015 53 V CA -1.297 60.632 62.300 -0.619 0.000 0.823 53 V CB 0.825 31.811 31.823 -1.395 0.000 1.009 53 V HN 0.946 8.848 8.190 -0.300 0.108 0.436 54 A N 7.779 130.414 122.820 -0.309 0.000 2.860 54 A HA -0.388 3.831 4.320 -0.169 0.000 0.267 54 A C -0.108 177.383 177.584 -0.155 0.000 1.421 54 A CA 1.275 53.189 52.037 -0.204 0.000 0.831 54 A CB -1.799 17.087 19.000 -0.191 0.000 1.041 54 A HN 0.842 8.817 8.150 -0.292 0.000 0.623 55 G N -5.012 103.690 108.800 -0.163 0.000 2.284 55 G HA2 -0.436 3.450 3.960 -0.124 0.000 0.216 55 G HA3 -0.436 3.458 3.960 -0.111 0.000 0.216 55 G C -0.198 174.606 174.900 -0.160 0.000 1.009 55 G CA -0.246 44.773 45.100 -0.135 0.000 0.625 55 G HN 0.108 8.261 8.290 -0.187 0.026 0.501 56 V N 4.876 124.680 119.914 -0.183 0.000 2.439 56 V HA -0.189 3.781 4.120 -0.251 0.000 0.271 56 V C -1.257 174.621 176.094 -0.360 0.000 1.040 56 V CA 0.373 62.522 62.300 -0.252 0.000 1.002 56 V CB 0.067 31.799 31.823 -0.152 0.000 1.000 56 V HN -0.429 7.492 8.190 -0.176 0.163 0.477 57 R N 7.399 127.650 120.500 -0.415 0.000 2.549 57 R HA 0.197 4.540 4.340 -0.239 -0.146 0.267 57 R C -0.973 174.969 176.300 -0.596 0.000 1.045 57 R CA 0.193 56.082 56.100 -0.351 0.000 1.115 57 R CB 1.980 32.152 30.300 -0.212 0.000 1.121 57 R HN 0.337 8.391 8.270 -0.360 0.000 0.543 58 Y N -0.955 119.282 120.300 -0.105 0.000 2.855 58 Y HA 0.082 4.674 4.550 0.071 0.000 0.251 58 Y C -1.014 175.060 175.900 0.291 0.000 1.152 58 Y CA 0.926 59.062 58.100 0.060 0.000 1.201 58 Y CB 3.317 41.799 38.460 0.037 0.000 1.392 58 Y HN -0.044 8.175 8.280 -0.103 0.000 0.470 59 F N -5.621 114.506 119.950 0.295 0.000 2.643 59 F HA 0.364 5.005 4.527 0.190 0.000 0.314 59 F C -2.046 173.827 175.800 0.122 0.000 1.096 59 F CA -1.621 56.499 58.000 0.201 0.000 0.953 59 F CB 1.184 40.302 39.000 0.196 0.000 1.345 59 F HN -0.960 7.112 8.300 -0.380 0.000 0.468 60 Q N 1.905 121.860 119.800 0.257 0.000 2.340 60 Q HA 0.207 4.561 4.340 0.023 0.000 0.259 60 Q C -1.008 175.106 176.000 0.190 0.000 0.964 60 Q CA -0.335 55.543 55.803 0.125 0.000 0.900 60 Q CB 0.195 28.986 28.738 0.088 0.000 1.228 60 Q HN 0.277 8.745 8.270 0.330 0.000 0.449 61 C N 2.707 122.083 119.300 0.126 0.000 3.321 61 C HA 0.417 4.955 4.460 0.130 0.000 0.363 61 C C -1.225 173.802 174.990 0.061 0.000 1.705 61 C CA -3.267 55.837 59.018 0.144 0.000 1.298 61 C CB 3.139 31.049 27.740 0.283 0.000 2.086 61 C HN 0.419 8.669 8.230 0.033 0.000 0.438 62 E N 1.186 121.419 120.200 0.055 0.000 2.283 62 E HA 0.299 4.658 4.350 0.015 0.000 0.267 62 E C -2.084 174.528 176.600 0.020 0.000 1.045 62 E CA -1.636 54.779 56.400 0.025 0.000 0.884 62 E CB 0.860 30.570 29.700 0.018 0.000 1.106 62 E HN 0.145 8.548 8.360 0.072 0.000 0.408 63 P HA -0.074 4.341 4.420 -0.008 0.000 0.265 63 P C -0.484 176.819 177.300 0.005 0.000 1.193 63 P CA 0.837 63.936 63.100 -0.002 0.000 0.765 63 P CB 0.287 31.983 31.700 -0.008 0.000 0.823 64 L N -6.356 114.869 121.223 0.005 0.000 4.001 64 L HA -0.419 3.927 4.340 0.009 0.000 0.413 64 L C -0.103 176.777 176.870 0.016 0.000 1.185 64 L CA 1.379 56.224 54.840 0.008 0.000 0.963 64 L CB -2.368 39.692 42.059 0.000 0.000 1.976 64 L HN 0.404 8.634 8.230 -0.001 0.000 0.939 65 K N -2.567 117.852 120.400 0.032 0.000 2.934 65 K HA 0.357 4.688 4.320 0.020 0.000 0.210 65 K C -1.322 175.329 176.600 0.086 0.000 1.122 65 K CA -0.752 55.559 56.287 0.041 0.000 1.033 65 K CB 0.985 33.508 32.500 0.038 0.000 0.779 65 K HN -0.583 7.651 8.250 0.036 0.038 0.459 66 G N -1.751 107.109 108.800 0.099 0.000 2.734 66 G HA2 0.511 4.805 3.960 0.149 0.000 0.293 66 G HA3 0.511 4.639 3.960 0.281 0.000 0.293 66 G C -3.567 171.418 174.900 0.142 0.000 1.422 66 G CA 0.350 45.555 45.100 0.176 0.000 1.177 66 G HN -0.534 7.738 8.290 0.071 0.061 0.565 67 I N 1.208 121.810 120.570 0.055 0.000 2.969 67 I HA 0.616 4.943 4.170 0.261 0.000 0.307 67 I C -2.692 173.411 176.117 -0.024 0.000 1.149 67 I CA -2.949 58.418 61.300 0.112 0.000 1.008 67 I CB 4.349 42.394 38.000 0.075 0.000 1.232 67 I HN 0.597 8.792 8.210 -0.025 0.000 0.435 68 F N 4.314 124.285 119.950 0.034 0.000 2.477 68 F HA 0.577 5.207 4.527 0.172 0.000 0.335 68 F C -0.533 175.432 175.800 0.274 0.000 1.130 68 F CA -1.578 56.480 58.000 0.096 0.000 0.948 68 F CB 1.517 40.445 39.000 -0.120 0.000 1.154 68 F HN 0.103 8.659 8.300 0.426 0.000 0.439 69 T N 2.562 117.457 114.554 0.567 0.000 2.821 69 T HA 0.223 5.107 4.350 0.890 0.000 0.306 69 T C -1.910 173.039 174.700 0.416 0.000 1.313 69 T CA -2.114 60.334 62.100 0.581 0.000 1.012 69 T CB 1.508 70.560 68.868 0.306 0.000 1.298 69 T HN 0.051 8.547 8.240 0.427 0.000 0.502 70 R N 2.798 123.408 120.500 0.182 0.000 2.590 70 R HA 0.131 4.444 4.340 -0.046 0.000 0.274 70 R C -0.153 176.197 176.300 0.085 0.000 1.061 70 R CA -0.149 55.952 56.100 0.003 0.000 1.081 70 R CB -0.741 29.481 30.300 -0.130 0.000 0.984 70 R HN 0.147 8.525 8.270 0.180 0.000 0.448 71 P HA -0.201 4.366 4.420 0.244 0.000 0.215 71 P C 0.909 178.292 177.300 0.137 0.000 1.153 71 P CA 2.682 65.879 63.100 0.161 0.000 0.853 71 P CB -0.056 31.716 31.700 0.119 0.000 0.788 72 S N -4.375 111.355 115.700 0.050 0.000 2.440 72 S HA -0.222 4.259 4.470 0.019 0.000 0.238 72 S C 0.594 175.232 174.600 0.063 0.000 1.010 72 S CA 2.350 60.569 58.200 0.031 0.000 0.972 72 S CB -0.451 62.743 63.200 -0.009 0.000 0.774 72 S HN 0.208 8.516 8.310 0.016 0.011 0.501 73 K N -0.086 120.363 120.400 0.082 0.000 2.684 73 K HA 0.083 4.448 4.320 0.076 0.000 0.215 73 K C -1.726 174.948 176.600 0.122 0.000 1.073 73 K CA -0.405 55.937 56.287 0.091 0.000 1.197 73 K CB -0.020 32.532 32.500 0.088 0.000 0.955 73 K HN -0.416 7.705 8.250 0.080 0.177 0.473 74 L N -2.365 118.959 121.223 0.168 0.000 2.333 74 L HA 0.331 4.758 4.340 0.145 0.000 0.263 74 L C -0.860 176.161 176.870 0.251 0.000 1.014 74 L CA -1.328 53.633 54.840 0.201 0.000 0.820 74 L CB 3.840 46.036 42.059 0.229 0.000 1.352 74 L HN -0.599 7.633 8.230 0.177 0.104 0.421 75 T N -1.641 113.044 114.554 0.218 0.000 2.926 75 T HA 0.317 4.795 4.350 0.213 0.000 0.289 75 T C -1.179 173.648 174.700 0.211 0.000 1.054 75 T CA -1.994 60.228 62.100 0.202 0.000 1.015 75 T CB 2.797 71.737 68.868 0.120 0.000 1.167 75 T HN 0.230 8.584 8.240 0.190 0.000 0.526 76 R N 1.863 122.454 120.500 0.152 0.000 2.346 76 R HA 0.175 4.594 4.340 0.132 0.000 0.309 76 R C -0.351 175.851 176.300 -0.163 0.000 1.119 76 R CA -0.768 55.389 56.100 0.096 0.000 1.112 76 R CB -0.108 30.291 30.300 0.165 0.000 1.132 76 R HN 0.279 8.616 8.270 0.110 0.000 0.538 77 K N -0.496 119.647 120.400 -0.429 0.000 1.016 77 K HA -0.377 2.196 4.320 -2.910 0.000 0.786 77 K C -1.001 175.011 176.600 -0.979 0.000 1.947 77 K CA 1.161 56.691 56.287 -1.261 0.000 1.330 77 K CB 0.095 32.165 32.500 -0.717 0.000 2.468 77 K HN -0.087 8.130 8.250 -0.056 0.000 0.366 78 V N 1.190 120.561 119.914 -0.906 0.000 2.220 78 V HA 0.086 3.963 4.120 -0.405 0.000 0.265 78 V C -0.431 175.489 176.094 -0.290 0.000 1.078 78 V CA 0.617 62.621 62.300 -0.494 0.000 0.872 78 V CB -0.487 31.098 31.823 -0.397 0.000 1.121 78 V HN 0.210 7.804 8.190 -0.993 0.000 0.460 79 S N 5.419 120.987 115.700 -0.220 0.000 4.403 79 S HA 0.153 4.548 4.470 -0.125 0.000 0.183 79 S C -0.507 174.034 174.600 -0.099 0.000 1.070 79 S CA -0.189 57.925 58.200 -0.142 0.000 1.145 79 S CB 0.931 64.050 63.200 -0.135 0.000 1.585 79 S HN 0.452 8.626 8.310 -0.226 0.000 0.634 80 G N 3.481 112.227 108.800 -0.090 0.000 2.871 80 G HA2 -0.164 3.763 3.960 -0.055 0.000 0.262 80 G HA3 -0.164 3.763 3.960 -0.055 0.000 0.262 80 G C -2.258 172.614 174.900 -0.047 0.000 1.126 80 G CA -0.472 44.592 45.100 -0.060 0.000 1.130 80 G HN 0.196 8.424 8.290 -0.104 0.000 0.549 81 P HA 0.242 4.641 4.420 -0.034 0.000 0.274 81 P C -0.914 176.370 177.300 -0.027 0.000 1.256 81 P CA -0.693 62.387 63.100 -0.034 0.000 0.795 81 P CB 1.136 32.817 31.700 -0.032 0.000 1.038 82 S N -1.340 114.347 115.700 -0.023 0.000 2.851 82 S HA 0.265 4.724 4.470 -0.019 0.000 0.317 82 S C -0.752 173.838 174.600 -0.017 0.000 1.144 82 S CA -0.621 57.568 58.200 -0.019 0.000 0.862 82 S CB 1.155 64.344 63.200 -0.018 0.000 1.259 82 S HN 0.023 8.319 8.310 -0.023 0.000 0.564 83 S N 0.588 116.279 115.700 -0.015 0.000 2.552 83 S HA 0.280 4.741 4.470 -0.014 0.000 0.246 83 S C -0.181 174.412 174.600 -0.012 0.000 1.019 83 S CA 0.242 58.433 58.200 -0.014 0.000 1.045 83 S CB 0.790 63.982 63.200 -0.013 0.000 0.784 83 S HN 0.497 8.798 8.310 -0.015 0.000 0.453 84 G N 0.000 108.792 108.800 -0.013 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 84 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 84 G HN 0.000 8.187 8.290 -0.014 0.095 0.925