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 2e8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTIG RSAAQKKFHV PRQNVPVINI TYDSTPEDVK TWLQSKGFNP DATA SEQUENCE VTVNSLGVLN GAQLFSLNKD ELRTVCPEGA RVYSQITVQK AALSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.932 116.631 115.700 -0.001 0.000 2.355 2 S HA 0.138 4.607 4.470 -0.002 0.000 0.216 2 S C 0.294 174.893 174.600 -0.001 0.000 1.037 2 S CA 0.332 58.532 58.200 -0.001 0.000 0.955 2 S CB 0.389 63.589 63.200 -0.001 0.000 0.877 2 S HN 0.106 8.415 8.310 -0.001 0.000 0.488 3 S N 1.152 116.852 115.700 -0.001 0.000 2.617 3 S HA 0.012 4.482 4.470 -0.000 0.000 0.259 3 S C -0.024 174.576 174.600 -0.000 0.000 1.301 3 S CA 0.210 58.409 58.200 -0.000 0.000 0.984 3 S CB 0.667 63.867 63.200 -0.000 0.000 0.954 3 S HN -0.353 7.957 8.310 -0.001 0.000 0.572 4 G N 0.604 109.404 108.800 -0.000 0.000 2.378 4 G HA2 -0.156 3.804 3.960 0.000 0.000 0.198 4 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.198 4 G C -0.754 174.146 174.900 0.000 0.000 1.223 4 G CA -0.644 44.456 45.100 0.000 0.000 1.088 4 G HN 0.071 8.361 8.290 -0.000 0.000 0.530 5 S N 0.437 116.138 115.700 0.000 0.000 2.563 5 S HA 0.057 4.527 4.470 0.000 0.000 0.284 5 S C 0.910 175.510 174.600 -0.000 0.000 1.331 5 S CA -0.244 57.956 58.200 0.000 0.000 1.047 5 S CB 0.799 63.999 63.200 0.000 0.000 0.859 5 S HN 0.173 8.483 8.310 0.000 0.000 0.514 6 S N 3.216 118.916 115.700 0.000 0.000 2.382 6 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 6 S C 1.158 175.758 174.600 -0.000 0.000 1.027 6 S CA 1.597 59.797 58.200 -0.000 0.000 0.991 6 S CB 0.179 63.379 63.200 0.000 0.000 0.823 6 S HN 0.331 8.641 8.310 0.000 0.000 0.469 7 G N -0.277 108.523 108.800 -0.000 0.000 2.514 7 G HA2 0.053 4.013 3.960 -0.000 0.000 0.245 7 G HA3 0.053 4.013 3.960 0.000 0.000 0.245 7 G C -1.723 173.177 174.900 -0.000 0.000 1.488 7 G CA -0.552 44.548 45.100 -0.000 0.000 1.063 7 G HN -0.209 8.072 8.290 0.000 0.010 0.557 8 T N -1.463 113.090 114.554 -0.000 0.000 2.829 8 T HA 0.164 4.513 4.350 -0.001 0.000 0.280 8 T C -0.899 173.801 174.700 -0.000 0.000 0.999 8 T CA -0.371 61.729 62.100 -0.001 0.000 0.983 8 T CB 1.288 70.155 68.868 -0.001 0.000 0.968 8 T HN -0.116 8.124 8.240 0.000 0.000 0.446 9 I N 3.652 124.222 120.570 -0.000 0.000 2.533 9 I HA 0.190 4.361 4.170 0.001 0.000 0.290 9 I C -1.182 174.935 176.117 0.000 0.000 1.056 9 I CA 0.328 61.628 61.300 0.000 0.000 1.057 9 I CB 1.359 39.359 38.000 0.001 0.000 1.240 9 I HN 0.160 8.369 8.210 -0.001 0.000 0.423 10 G N 5.938 114.739 108.800 0.001 0.000 5.153 10 G HA2 0.037 3.998 3.960 0.001 0.000 0.213 10 G HA3 0.037 3.997 3.960 -0.000 0.000 0.213 10 G C -1.459 173.443 174.900 0.002 0.000 1.576 10 G CA 0.013 45.114 45.100 0.001 0.000 0.640 10 G HN 0.177 8.468 8.290 0.001 0.000 0.237 11 R N 0.525 121.027 120.500 0.003 0.000 2.267 11 R HA 0.073 4.416 4.340 0.005 0.000 0.319 11 R C -0.496 175.807 176.300 0.005 0.000 1.067 11 R CA 0.782 56.885 56.100 0.004 0.000 0.936 11 R CB 0.167 30.470 30.300 0.004 0.000 1.006 11 R HN 0.075 8.346 8.270 0.003 0.000 0.452 12 S N 4.438 120.142 115.700 0.007 0.000 6.084 12 S HA 0.015 4.489 4.470 0.007 0.000 0.113 12 S C -1.046 173.560 174.600 0.010 0.000 1.162 12 S CA -0.062 58.143 58.200 0.008 0.000 1.406 12 S CB 0.390 63.594 63.200 0.008 0.000 1.969 12 S HN 0.639 8.953 8.310 0.007 0.000 0.555 13 A N 3.366 126.192 122.820 0.011 0.000 2.303 13 A HA 0.375 4.704 4.320 0.015 0.000 0.320 13 A C -0.575 177.018 177.584 0.015 0.000 1.192 13 A CA -0.050 51.996 52.037 0.015 0.000 0.821 13 A CB 0.888 19.899 19.000 0.019 0.000 1.188 13 A HN 0.039 8.195 8.150 0.010 0.000 0.492 14 A N 2.750 125.580 122.820 0.016 0.000 2.085 14 A HA 0.041 4.370 4.320 0.015 0.000 0.208 14 A C -0.285 177.312 177.584 0.022 0.000 1.191 14 A CA 0.562 52.609 52.037 0.017 0.000 0.799 14 A CB 0.271 19.281 19.000 0.016 0.000 0.877 14 A HN 0.479 8.639 8.150 0.017 0.000 0.473 15 Q N -1.047 118.768 119.800 0.026 0.000 2.212 15 Q HA 0.137 4.498 4.340 0.034 0.000 0.238 15 Q C -1.260 174.766 176.000 0.043 0.000 0.955 15 Q CA -0.156 55.667 55.803 0.033 0.000 0.906 15 Q CB 1.381 30.137 28.738 0.031 0.000 1.215 15 Q HN -0.273 8.011 8.270 0.024 0.000 0.478 16 K N 1.782 122.217 120.400 0.058 0.000 2.646 16 K HA 0.160 4.529 4.320 0.082 0.000 0.210 16 K C -0.673 176.000 176.600 0.122 0.000 1.020 16 K CA -0.369 55.969 56.287 0.085 0.000 1.040 16 K CB 0.498 33.043 32.500 0.075 0.000 1.253 16 K HN 0.283 8.566 8.250 0.055 0.000 0.532 17 K N 4.118 124.588 120.400 0.117 0.000 2.715 17 K HA -0.043 4.329 4.320 0.087 0.000 0.248 17 K C -0.879 175.821 176.600 0.167 0.000 1.276 17 K CA -0.219 56.133 56.287 0.107 0.000 1.209 17 K CB -1.618 30.920 32.500 0.063 0.000 1.509 17 K HN 0.337 8.647 8.250 0.100 0.000 0.261 18 F N 0.499 120.479 119.950 0.049 0.000 2.561 18 F HA 0.116 4.679 4.527 0.060 0.000 0.321 18 F C -0.930 174.958 175.800 0.146 0.000 1.065 18 F CA -0.265 57.780 58.000 0.075 0.000 0.934 18 F CB 2.488 41.528 39.000 0.066 0.000 1.215 18 F HN -0.436 7.961 8.300 0.270 0.064 0.471 19 H N 3.472 122.273 119.070 -0.448 0.000 2.905 19 H HA -0.182 4.181 4.556 -0.322 0.000 0.331 19 H C -1.795 173.484 175.328 -0.081 0.000 1.078 19 H CA -0.354 55.581 56.048 -0.187 0.000 1.084 19 H CB -0.533 29.297 29.762 0.114 0.000 1.617 19 H HN 0.369 7.943 8.280 -1.176 0.000 0.383 20 V N 1.206 121.157 119.914 0.062 0.000 2.919 20 V HA 0.274 4.398 4.120 0.006 0.000 0.316 20 V C -1.869 174.243 176.094 0.030 0.000 1.077 20 V CA -3.880 58.433 62.300 0.021 0.000 0.977 20 V CB 1.508 33.321 31.823 -0.018 0.000 1.039 20 V HN -0.406 7.762 8.190 -0.036 0.000 0.441 21 P HA 0.287 4.722 4.420 0.025 0.000 0.272 21 P C -1.300 175.995 177.300 -0.007 0.000 1.223 21 P CA -0.293 62.810 63.100 0.005 0.000 0.784 21 P CB 0.859 32.552 31.700 -0.012 0.000 0.923 22 R N 0.159 120.656 120.500 -0.005 0.000 3.275 22 R HA 0.073 4.403 4.340 -0.017 0.000 0.154 22 R C -0.246 176.048 176.300 -0.010 0.000 0.843 22 R CA 0.153 56.245 56.100 -0.013 0.000 1.027 22 R CB 0.907 31.197 30.300 -0.017 0.000 1.423 22 R HN 0.143 8.415 8.270 0.003 0.000 0.530 23 Q N 0.465 120.262 119.800 -0.005 0.000 2.368 23 Q HA 0.043 4.379 4.340 -0.006 0.000 0.237 23 Q C -0.820 175.178 176.000 -0.003 0.000 0.987 23 Q CA 0.131 55.932 55.803 -0.004 0.000 0.896 23 Q CB 0.792 29.529 28.738 -0.001 0.000 1.241 23 Q HN -0.147 8.122 8.270 -0.002 0.000 0.485 24 N N -0.097 118.602 118.700 -0.003 0.000 2.447 24 N HA -0.142 4.594 4.740 -0.006 0.000 0.263 24 N C -0.457 175.054 175.510 0.002 0.000 1.226 24 N CA 0.727 53.776 53.050 -0.003 0.000 0.906 24 N CB 0.122 38.607 38.487 -0.003 0.000 1.060 24 N HN 0.079 8.457 8.380 -0.003 0.000 0.468 25 V N 2.391 122.306 119.914 0.002 0.000 2.864 25 V HA 0.512 4.639 4.120 0.011 0.000 0.314 25 V C -1.737 174.362 176.094 0.010 0.000 1.073 25 V CA -2.930 59.374 62.300 0.008 0.000 0.956 25 V CB 1.697 33.526 31.823 0.009 0.000 1.023 25 V HN -0.109 8.079 8.190 -0.003 0.000 0.435 26 P HA 0.058 4.488 4.420 0.018 0.000 0.272 26 P C -1.003 176.315 177.300 0.029 0.000 1.240 26 P CA -0.531 62.582 63.100 0.022 0.000 0.791 26 P CB 0.416 32.132 31.700 0.027 0.000 0.978 27 V N -0.249 119.686 119.914 0.035 0.000 2.740 27 V HA -0.162 3.978 4.120 0.033 0.000 0.303 27 V C 0.481 176.626 176.094 0.084 0.000 1.054 27 V CA 0.464 62.793 62.300 0.048 0.000 1.106 27 V CB 0.128 31.981 31.823 0.050 0.000 0.957 27 V HN -0.076 8.132 8.190 0.031 0.000 0.486 28 I N 6.500 127.142 120.570 0.119 0.000 2.498 28 I HA 0.113 4.387 4.170 0.172 0.000 0.301 28 I C -1.472 174.890 176.117 0.408 0.000 0.984 28 I CA -1.539 59.892 61.300 0.219 0.000 1.204 28 I CB 0.283 38.417 38.000 0.222 0.000 1.362 28 I HN 0.363 8.623 8.210 0.083 0.000 0.471 29 N N 2.262 121.180 118.700 0.363 0.000 2.591 29 N HA 0.277 5.301 4.740 0.473 0.000 0.263 29 N C -2.329 173.140 175.510 -0.068 0.000 1.308 29 N CA -0.560 52.639 53.050 0.248 0.000 0.837 29 N CB 4.012 42.592 38.487 0.155 0.000 1.548 29 N HN 0.059 8.584 8.380 0.243 0.000 0.493 30 I N -4.627 115.731 120.570 -0.354 0.000 2.934 30 I HA 0.431 4.434 4.170 -0.277 0.000 0.306 30 I C -1.509 174.435 176.117 -0.288 0.000 1.110 30 I CA -2.124 58.937 61.300 -0.398 0.000 1.019 30 I CB 3.398 41.000 38.000 -0.663 0.000 1.227 30 I HN -0.054 7.920 8.210 -0.395 0.000 0.434 31 T N -4.601 109.683 114.554 -0.450 0.000 2.831 31 T HA 0.327 4.484 4.350 -0.322 0.000 0.287 31 T C -0.033 174.117 174.700 -0.916 0.000 1.070 31 T CA -2.495 59.312 62.100 -0.489 0.000 1.010 31 T CB 3.419 72.185 68.868 -0.171 0.000 1.264 31 T HN 0.424 8.402 8.240 -0.436 0.000 0.532 32 Y N -0.916 119.024 120.300 -0.600 0.000 2.497 32 Y HA -0.225 3.855 4.550 -0.784 0.000 0.292 32 Y C -0.871 174.831 175.900 -0.329 0.000 1.137 32 Y CA 2.751 60.553 58.100 -0.496 0.000 1.285 32 Y CB 0.193 38.554 38.460 -0.165 0.000 0.991 32 Y HN 0.417 8.597 8.280 -0.168 0.000 0.556 33 D N -2.867 117.457 120.400 -0.127 0.000 2.772 33 D HA 0.178 4.772 4.640 -0.077 0.000 0.272 33 D C -1.180 175.041 176.300 -0.133 0.000 1.314 33 D CA -0.211 53.732 54.000 -0.095 0.000 0.835 33 D CB 0.161 40.932 40.800 -0.048 0.000 1.080 33 D HN -0.254 7.972 8.370 -0.151 0.054 0.482 34 S N -0.916 114.656 115.700 -0.213 0.000 2.713 34 S HA 0.279 4.667 4.470 -0.138 0.000 0.283 34 S C -0.611 173.905 174.600 -0.140 0.000 1.161 34 S CA -0.664 57.423 58.200 -0.189 0.000 0.999 34 S CB 2.240 65.275 63.200 -0.276 0.000 1.039 34 S HN -0.648 7.411 8.310 -0.300 0.071 0.548 35 T N -2.871 111.624 114.554 -0.098 0.000 2.934 35 T HA 0.549 4.861 4.350 -0.062 0.000 0.283 35 T C -0.307 174.359 174.700 -0.057 0.000 1.005 35 T CA -4.106 57.956 62.100 -0.064 0.000 1.041 35 T CB 1.312 70.159 68.868 -0.036 0.000 1.042 35 T HN 0.137 8.322 8.240 -0.091 0.000 0.505 36 P HA 0.139 4.690 4.420 -0.030 -0.149 0.234 36 P C 0.267 177.567 177.300 -0.001 0.000 1.167 36 P CA 1.484 64.571 63.100 -0.022 0.000 0.763 36 P CB 0.063 31.755 31.700 -0.014 0.000 0.835 37 E N -2.299 117.902 120.200 0.001 0.000 2.276 37 E HA -0.045 4.319 4.350 0.024 0.000 0.193 37 E C 1.137 177.754 176.600 0.029 0.000 0.983 37 E CA 1.669 58.080 56.400 0.018 0.000 0.861 37 E CB 0.605 30.315 29.700 0.016 0.000 0.817 37 E HN -0.674 7.604 8.360 -0.009 0.076 0.485 38 D N -0.033 120.377 120.400 0.018 0.000 2.162 38 D HA -0.137 4.533 4.640 0.051 0.000 0.203 38 D C 2.107 178.457 176.300 0.084 0.000 0.967 38 D CA 3.785 57.807 54.000 0.037 0.000 0.840 38 D CB 0.562 41.363 40.800 0.002 0.000 0.972 38 D HN -0.630 7.630 8.370 -0.003 0.108 0.482 39 V N 0.012 119.959 119.914 0.055 0.000 2.392 39 V HA -0.566 3.654 4.120 0.166 0.000 0.249 39 V C 1.193 177.408 176.094 0.201 0.000 1.059 39 V CA 4.635 67.009 62.300 0.124 0.000 1.051 39 V CB -0.234 31.614 31.823 0.041 0.000 0.658 39 V HN -0.567 7.627 8.190 0.007 0.000 0.455 40 K N -2.053 118.417 120.400 0.117 0.000 2.044 40 K HA -0.380 3.996 4.320 0.095 0.000 0.210 40 K C 2.103 178.764 176.600 0.102 0.000 1.049 40 K CA 3.766 60.110 56.287 0.095 0.000 0.927 40 K CB -0.509 32.024 32.500 0.056 0.000 0.713 40 K HN 0.033 8.317 8.250 0.080 0.014 0.443 41 T N 1.429 116.048 114.554 0.108 0.000 2.857 41 T HA -0.223 4.147 4.350 0.034 0.000 0.266 41 T C 1.352 176.137 174.700 0.141 0.000 1.048 41 T CA 3.909 66.061 62.100 0.087 0.000 1.139 41 T CB -0.310 68.603 68.868 0.075 0.000 0.874 41 T HN -0.630 7.675 8.240 0.108 0.000 0.455 42 W N 3.065 124.381 121.300 0.026 0.000 2.342 42 W HA -0.341 4.347 4.660 0.046 0.000 0.297 42 W C 1.552 178.125 176.519 0.090 0.000 1.213 42 W CA 4.736 62.110 57.345 0.048 0.000 1.251 42 W CB -0.140 29.345 29.460 0.041 0.000 1.136 42 W HN -0.207 8.096 8.180 0.343 0.083 0.526 43 L N -2.610 118.703 121.223 0.151 0.000 2.072 43 L HA -0.465 3.789 4.340 -0.142 0.000 0.205 43 L C 2.417 179.339 176.870 0.087 0.000 1.079 43 L CA 3.381 58.248 54.840 0.045 0.000 0.752 43 L CB -0.458 41.659 42.059 0.097 0.000 0.906 43 L HN -0.052 8.335 8.230 0.287 0.015 0.436 44 Q N -0.904 118.923 119.800 0.044 0.000 2.079 44 Q HA -0.324 4.036 4.340 0.033 0.000 0.200 44 Q C 2.713 178.684 176.000 -0.048 0.000 0.974 44 Q CA 2.568 58.376 55.803 0.007 0.000 0.840 44 Q CB -0.212 28.513 28.738 -0.021 0.000 0.898 44 Q HN -0.549 7.756 8.270 0.057 0.000 0.430 45 S N -0.537 115.121 115.700 -0.069 0.000 2.365 45 S HA -0.291 4.136 4.470 -0.073 0.000 0.225 45 S C 1.906 176.413 174.600 -0.156 0.000 1.039 45 S CA 2.990 61.132 58.200 -0.098 0.000 1.033 45 S CB 0.034 63.183 63.200 -0.086 0.000 0.887 45 S HN 0.250 8.426 8.310 -0.044 0.108 0.447 46 K N -1.647 118.612 120.400 -0.234 0.000 2.209 46 K HA -0.149 4.005 4.320 -0.276 0.000 0.204 46 K C 0.638 177.030 176.600 -0.346 0.000 1.048 46 K CA 0.289 56.394 56.287 -0.303 0.000 0.940 46 K CB 0.167 32.467 32.500 -0.334 0.000 0.729 46 K HN -0.693 7.397 8.250 -0.268 0.000 0.451 47 G N -1.884 106.760 108.800 -0.260 0.000 2.226 47 G HA2 -0.314 3.619 3.960 -0.148 0.000 0.176 47 G HA3 -0.314 3.477 3.960 -0.282 0.000 0.176 47 G C -0.722 173.991 174.900 -0.311 0.000 1.042 47 G CA -0.397 44.551 45.100 -0.253 0.000 0.732 47 G HN -0.619 7.437 8.290 -0.150 0.145 0.494 48 F N 0.766 120.653 119.950 -0.105 0.000 2.379 48 F HA 0.072 4.561 4.527 -0.064 0.000 0.332 48 F C -0.355 175.421 175.800 -0.040 0.000 1.096 48 F CA -0.956 57.001 58.000 -0.072 0.000 1.105 48 F CB 1.384 40.337 39.000 -0.079 0.000 1.189 48 F HN -0.460 7.875 8.300 0.059 0.000 0.515 49 N N 3.492 122.302 118.700 0.184 0.000 2.305 49 N HA -0.094 4.686 4.740 0.067 0.000 0.232 49 N C -0.938 174.631 175.510 0.099 0.000 1.274 49 N CA -1.014 52.099 53.050 0.105 0.000 0.870 49 N CB -0.721 37.820 38.487 0.091 0.000 1.105 49 N HN 0.266 8.783 8.380 0.229 0.000 0.436 50 P HA -0.067 4.388 4.420 0.059 0.000 0.221 50 P C 0.741 178.072 177.300 0.052 0.000 1.150 50 P CA 1.934 65.069 63.100 0.059 0.000 0.800 50 P CB 0.248 31.981 31.700 0.056 0.000 0.787 51 V N -3.125 116.819 119.914 0.050 0.000 2.720 51 V HA -0.304 3.837 4.120 0.034 0.000 0.256 51 V C 1.982 178.099 176.094 0.038 0.000 1.082 51 V CA 3.518 65.843 62.300 0.040 0.000 1.101 51 V CB -0.673 31.172 31.823 0.038 0.000 0.693 51 V HN 0.143 8.338 8.190 0.054 0.027 0.479 52 T N 1.997 116.578 114.554 0.046 0.000 2.953 52 T HA -0.172 4.188 4.350 0.018 0.000 0.247 52 T C 1.094 175.808 174.700 0.023 0.000 1.029 52 T CA 4.473 66.588 62.100 0.025 0.000 1.144 52 T CB 0.369 69.243 68.868 0.010 0.000 0.870 52 T HN -0.778 7.486 8.240 0.062 0.014 0.446 53 V N 1.294 121.233 119.914 0.041 0.000 2.720 53 V HA -0.496 3.653 4.120 0.047 0.000 0.256 53 V C 0.716 176.834 176.094 0.040 0.000 1.082 53 V CA 4.289 66.617 62.300 0.047 0.000 1.101 53 V CB -0.806 31.050 31.823 0.056 0.000 0.693 53 V HN -0.565 7.659 8.190 0.058 0.000 0.479 54 N N -1.401 117.320 118.700 0.035 0.000 2.251 54 N HA -0.137 4.622 4.740 0.032 0.000 0.181 54 N C 2.814 178.339 175.510 0.025 0.000 1.019 54 N CA 3.304 56.372 53.050 0.030 0.000 0.862 54 N CB 0.017 38.521 38.487 0.029 0.000 0.992 54 N HN -0.256 8.101 8.380 0.037 0.046 0.429 55 S N 1.316 117.030 115.700 0.023 0.000 2.436 55 S HA -0.080 4.400 4.470 0.017 0.000 0.228 55 S C 1.023 175.634 174.600 0.019 0.000 1.014 55 S CA 2.635 60.846 58.200 0.018 0.000 0.950 55 S CB 0.631 63.840 63.200 0.016 0.000 0.784 55 S HN -0.564 7.760 8.310 0.024 0.000 0.504 56 L N -1.554 119.682 121.223 0.022 0.000 2.872 56 L HA 0.235 4.590 4.340 0.024 0.000 0.245 56 L C -0.244 176.649 176.870 0.037 0.000 1.211 56 L CA -0.847 54.010 54.840 0.027 0.000 1.013 56 L CB -0.101 41.974 42.059 0.026 0.000 1.326 56 L HN -0.225 7.997 8.230 0.023 0.022 0.525 57 G N -3.095 105.725 108.800 0.034 0.000 3.233 57 G HA2 0.143 4.131 3.960 0.048 0.000 0.234 57 G HA3 0.143 4.250 3.960 0.038 -0.125 0.234 57 G C -0.120 174.796 174.900 0.026 0.000 1.137 57 G CA 0.134 45.256 45.100 0.037 0.000 0.763 57 G HN -0.735 7.397 8.290 0.029 0.175 0.549 58 V N -7.422 112.504 119.914 0.019 0.000 3.612 58 V HA 0.152 4.280 4.120 0.012 0.000 0.268 58 V C -1.121 174.976 176.094 0.006 0.000 1.365 58 V CA -0.670 61.638 62.300 0.013 0.000 1.044 58 V CB 0.763 32.593 31.823 0.012 0.000 0.820 58 V HN -0.691 7.442 8.190 0.020 0.069 0.444 59 L N 0.284 121.511 121.223 0.006 0.000 2.312 59 L HA 0.108 4.446 4.340 -0.003 0.000 0.281 59 L C -0.384 176.473 176.870 -0.022 0.000 1.070 59 L CA -0.909 53.930 54.840 -0.002 0.000 0.805 59 L CB 0.750 42.814 42.059 0.008 0.000 1.174 59 L HN -0.652 7.585 8.230 0.013 0.000 0.434 60 N N 2.863 121.540 118.700 -0.039 0.000 2.399 60 N HA -0.103 4.576 4.740 -0.078 0.014 0.250 60 N C 1.465 176.890 175.510 -0.142 0.000 1.272 60 N CA -0.262 52.740 53.050 -0.080 0.000 0.928 60 N CB 0.404 38.846 38.487 -0.074 0.000 1.158 60 N HN 0.117 8.480 8.380 -0.027 0.000 0.463 61 G N -1.983 106.663 108.800 -0.256 0.000 2.469 61 G HA2 -0.379 3.321 3.960 -0.433 0.000 0.220 61 G HA3 -0.379 3.342 3.960 -0.688 -0.174 0.220 61 G C 0.731 175.267 174.900 -0.607 0.000 1.136 61 G CA 2.301 47.090 45.100 -0.520 0.000 0.759 61 G HN 0.343 8.398 8.290 -0.227 0.099 0.562 62 A N 1.690 124.315 122.820 -0.326 0.000 1.858 62 A HA -0.449 3.877 4.320 0.010 0.000 0.216 62 A C 2.120 179.740 177.584 0.060 0.000 1.190 62 A CA 2.805 54.805 52.037 -0.061 0.000 0.617 62 A CB -0.671 18.345 19.000 0.027 0.000 0.827 62 A HN -0.591 7.458 8.150 -0.253 -0.051 0.443 63 Q N -1.597 118.214 119.800 0.019 0.000 2.020 63 Q HA -0.343 4.044 4.340 0.079 0.000 0.202 63 Q C 2.642 178.691 176.000 0.082 0.000 0.982 63 Q CA 2.953 58.789 55.803 0.054 0.000 0.838 63 Q CB 0.035 28.787 28.738 0.023 0.000 0.899 63 Q HN -0.163 8.489 8.270 -0.025 -0.397 0.423 64 L N -0.578 120.679 121.223 0.057 0.000 2.079 64 L HA -0.314 4.074 4.340 0.080 0.000 0.210 64 L C 2.559 179.550 176.870 0.202 0.000 1.081 64 L CA 3.196 58.097 54.840 0.101 0.000 0.752 64 L CB -0.022 42.077 42.059 0.066 0.000 0.896 64 L HN 0.043 8.274 8.230 0.001 0.000 0.433 65 F N -4.398 115.467 119.950 -0.142 0.000 2.365 65 F HA -0.184 4.212 4.527 -0.217 0.000 0.300 65 F C 1.262 177.073 175.800 0.019 0.000 1.090 65 F CA 1.435 59.315 58.000 -0.200 0.000 1.408 65 F CB -0.710 37.907 39.000 -0.640 0.000 1.060 65 F HN -0.013 8.335 8.300 0.238 0.095 0.534 66 S N -3.171 112.685 115.700 0.260 0.000 2.436 66 S HA -0.136 4.476 4.470 0.238 0.000 0.228 66 S C -0.009 174.670 174.600 0.132 0.000 1.014 66 S CA 1.136 59.457 58.200 0.202 0.000 0.950 66 S CB 0.608 63.905 63.200 0.161 0.000 0.784 66 S HN -0.454 7.822 8.310 0.238 0.176 0.504 67 L N 1.695 122.988 121.223 0.116 0.000 2.418 67 L HA -0.155 4.211 4.340 0.043 0.000 0.274 67 L C -0.615 176.303 176.870 0.080 0.000 1.135 67 L CA 0.368 55.252 54.840 0.074 0.000 0.870 67 L CB -0.240 41.858 42.059 0.065 0.000 1.154 67 L HN -0.874 7.299 8.230 0.130 0.135 0.462 68 N N 3.879 122.551 118.700 -0.047 0.000 2.514 68 N HA 0.048 4.607 4.740 -0.301 0.000 0.299 68 N C 0.813 176.014 175.510 -0.515 0.000 1.292 68 N CA -0.766 52.086 53.050 -0.330 0.000 0.963 68 N CB 1.010 39.313 38.487 -0.307 0.000 1.124 68 N HN -0.015 8.337 8.380 -0.047 0.000 0.580 69 K N -0.165 119.648 120.400 -0.978 0.000 2.280 69 K HA -0.319 3.788 4.320 -0.356 0.000 0.202 69 K C 1.685 178.148 176.600 -0.228 0.000 1.047 69 K CA 3.248 59.210 56.287 -0.540 0.000 0.942 69 K CB -0.154 32.059 32.500 -0.478 0.000 0.739 69 K HN 0.491 7.935 8.250 -1.343 0.000 0.457 70 D N -1.749 118.526 120.400 -0.209 0.000 2.146 70 D HA -0.123 4.465 4.640 -0.087 0.000 0.209 70 D C 1.599 177.855 176.300 -0.072 0.000 0.973 70 D CA 3.234 57.168 54.000 -0.110 0.000 0.860 70 D CB -0.235 40.509 40.800 -0.094 0.000 1.015 70 D HN -0.053 8.110 8.370 -0.274 0.042 0.465 71 E N 0.909 121.067 120.200 -0.070 0.000 2.097 71 E HA -0.312 4.024 4.350 -0.025 0.000 0.196 71 E C 2.790 179.378 176.600 -0.020 0.000 1.000 71 E CA 3.164 59.544 56.400 -0.033 0.000 0.804 71 E CB -0.324 29.365 29.700 -0.019 0.000 0.740 71 E HN 0.037 8.341 8.360 -0.093 0.000 0.454 72 L N -2.657 118.552 121.223 -0.023 0.000 2.093 72 L HA -0.255 4.090 4.340 0.008 0.000 0.208 72 L C 1.774 178.642 176.870 -0.004 0.000 1.085 72 L CA 2.942 57.782 54.840 0.000 0.000 0.755 72 L CB -0.138 41.938 42.059 0.029 0.000 0.904 72 L HN 0.185 8.377 8.230 -0.050 0.007 0.435 73 R N -1.953 118.537 120.500 -0.017 0.000 2.148 73 R HA -0.213 4.247 4.340 0.005 -0.116 0.227 73 R C 1.767 178.064 176.300 -0.005 0.000 1.103 73 R CA 2.875 58.970 56.100 -0.008 0.000 0.983 73 R CB -0.168 30.121 30.300 -0.018 0.000 0.874 73 R HN -0.630 7.519 8.270 -0.038 0.098 0.451 74 T N -1.041 113.508 114.554 -0.009 0.000 2.809 74 T HA -0.229 4.119 4.350 -0.004 0.000 0.260 74 T C 1.860 176.560 174.700 0.001 0.000 1.039 74 T CA 2.710 64.807 62.100 -0.005 0.000 1.141 74 T CB 0.122 68.985 68.868 -0.008 0.000 0.869 74 T HN -0.392 7.696 8.240 -0.016 0.142 0.437 75 V N 2.002 121.917 119.914 0.002 0.000 2.407 75 V HA -0.252 3.872 4.120 0.006 0.000 0.248 75 V C -1.057 175.041 176.094 0.008 0.000 1.055 75 V CA 2.305 64.608 62.300 0.006 0.000 1.049 75 V CB 0.580 32.407 31.823 0.007 0.000 0.662 75 V HN -0.417 7.772 8.190 -0.001 0.000 0.455 76 C N -6.467 112.838 119.300 0.008 0.000 3.086 76 C HA 0.422 4.892 4.460 0.016 0.000 0.311 76 C C -2.062 172.939 174.990 0.018 0.000 1.260 76 C CA -3.948 55.078 59.018 0.014 0.000 1.426 76 C CB 0.502 28.248 27.740 0.011 0.000 1.826 76 C HN -0.317 7.904 8.230 0.006 0.013 0.474 77 P HA -0.102 4.332 4.420 0.024 0.000 0.223 77 P C -0.581 176.747 177.300 0.046 0.000 1.151 77 P CA 1.514 64.632 63.100 0.031 0.000 0.787 77 P CB 0.632 32.351 31.700 0.032 0.000 0.788 78 E N -2.486 117.749 120.200 0.058 0.000 2.394 78 E HA 0.179 4.591 4.350 0.105 0.000 0.191 78 E C 1.139 177.777 176.600 0.064 0.000 1.044 78 E CA -1.380 55.077 56.400 0.095 0.000 0.939 78 E CB -1.647 28.151 29.700 0.164 0.000 1.089 78 E HN -0.131 8.221 8.360 0.049 0.038 0.456 79 G N 0.809 109.631 108.800 0.037 0.000 2.480 79 G HA2 -0.342 3.620 3.960 0.004 0.000 0.216 79 G HA3 -0.342 3.738 3.960 0.018 -0.110 0.216 79 G C 0.430 175.372 174.900 0.069 0.000 1.200 79 G CA 2.432 47.548 45.100 0.027 0.000 0.782 79 G HN -0.400 7.807 8.290 0.034 0.104 0.554 80 A N 0.663 123.526 122.820 0.072 0.000 1.986 80 A HA -0.264 4.121 4.320 0.108 0.000 0.220 80 A C 2.320 179.997 177.584 0.155 0.000 1.171 80 A CA 2.963 55.062 52.037 0.103 0.000 0.640 80 A CB -0.871 18.171 19.000 0.070 0.000 0.811 80 A HN 0.383 8.564 8.150 0.051 0.000 0.451 81 R N -3.897 116.702 120.500 0.165 0.000 2.127 81 R HA -0.148 4.321 4.340 0.215 0.000 0.217 81 R C 1.967 178.444 176.300 0.295 0.000 1.074 81 R CA 2.290 58.547 56.100 0.263 0.000 0.991 81 R CB -0.538 29.979 30.300 0.361 0.000 0.895 81 R HN -0.117 8.103 8.270 0.140 0.134 0.450 82 V N -0.208 119.732 119.914 0.043 0.000 2.323 82 V HA -0.340 3.400 4.120 -0.635 0.000 0.244 82 V C 2.170 178.291 176.094 0.046 0.000 1.041 82 V CA 4.038 66.196 62.300 -0.237 0.000 1.025 82 V CB -0.126 31.502 31.823 -0.325 0.000 0.656 82 V HN -0.117 7.991 8.190 0.048 0.110 0.451 83 Y N 1.781 122.072 120.300 -0.014 0.000 2.151 83 Y HA -0.480 4.053 4.550 -0.028 0.000 0.284 83 Y C 1.341 177.253 175.900 0.019 0.000 1.166 83 Y CA 3.505 61.600 58.100 -0.007 0.000 1.163 83 Y CB -0.417 38.035 38.460 -0.014 0.000 0.974 83 Y HN 0.687 9.090 8.280 0.204 0.000 0.511 84 S N -3.688 112.044 115.700 0.053 0.000 2.440 84 S HA -0.367 4.029 4.470 -0.124 0.000 0.238 84 S C 2.008 176.594 174.600 -0.024 0.000 1.010 84 S CA 2.665 60.854 58.200 -0.018 0.000 0.972 84 S CB -0.516 62.738 63.200 0.090 0.000 0.774 84 S HN -0.506 7.921 8.310 0.202 0.004 0.501 85 Q N -1.730 118.115 119.800 0.076 0.000 2.376 85 Q HA -0.007 4.410 4.340 0.129 0.000 0.206 85 Q C 1.106 177.261 176.000 0.257 0.000 0.921 85 Q CA 0.692 56.606 55.803 0.185 0.000 0.911 85 Q CB 0.581 29.473 28.738 0.257 0.000 1.032 85 Q HN -0.180 7.971 8.270 0.105 0.182 0.510 86 I N -1.067 119.526 120.570 0.039 0.000 2.703 86 I HA -0.165 3.881 4.170 -0.206 0.000 0.259 86 I C 1.304 177.108 176.117 -0.521 0.000 1.151 86 I CA 2.354 63.495 61.300 -0.266 0.000 1.470 86 I CB 0.564 38.344 38.000 -0.367 0.000 1.112 86 I HN -0.370 7.679 8.210 -0.043 0.135 0.437 87 T N 1.642 115.862 114.554 -0.557 0.000 2.737 87 T HA -0.417 3.585 4.350 -0.580 0.000 0.269 87 T C 1.452 175.971 174.700 -0.302 0.000 1.040 87 T CA 5.064 66.848 62.100 -0.525 0.000 1.142 87 T CB -0.252 68.291 68.868 -0.542 0.000 0.861 87 T HN 0.294 8.185 8.240 -0.581 0.000 0.456 88 V N -1.516 118.281 119.914 -0.195 0.000 2.809 88 V HA -0.268 3.800 4.120 -0.087 0.000 0.256 88 V C 1.055 177.091 176.094 -0.096 0.000 1.080 88 V CA 2.804 65.047 62.300 -0.095 0.000 1.102 88 V CB -0.238 31.575 31.823 -0.016 0.000 0.705 88 V HN -0.022 8.046 8.190 -0.175 0.016 0.475 89 Q N -0.720 118.971 119.800 -0.182 0.000 2.062 89 Q HA -0.202 4.116 4.340 -0.038 0.000 0.196 89 Q C 2.541 178.421 176.000 -0.200 0.000 0.967 89 Q CA 2.260 57.959 55.803 -0.173 0.000 0.832 89 Q CB -0.316 28.261 28.738 -0.268 0.000 0.899 89 Q HN -0.185 7.769 8.270 -0.249 0.166 0.442 90 K N 0.391 120.519 120.400 -0.454 0.000 2.057 90 K HA -0.295 3.965 4.320 -0.100 0.000 0.207 90 K C 2.255 178.825 176.600 -0.050 0.000 1.049 90 K CA 3.141 59.272 56.287 -0.261 0.000 0.931 90 K CB -0.270 32.006 32.500 -0.373 0.000 0.714 90 K HN -0.156 7.697 8.250 -0.662 0.000 0.440 91 A N -2.707 120.060 122.820 -0.088 0.000 2.024 91 A HA -0.174 4.141 4.320 -0.008 0.000 0.220 91 A C 1.249 178.834 177.584 0.002 0.000 1.164 91 A CA 2.456 54.475 52.037 -0.030 0.000 0.643 91 A CB -0.848 18.124 19.000 -0.047 0.000 0.806 91 A HN -0.273 7.781 8.150 -0.160 0.000 0.451 92 A N -2.570 120.252 122.820 0.003 0.000 1.930 92 A HA -0.120 4.213 4.320 0.022 0.000 0.215 92 A C 1.229 178.844 177.584 0.053 0.000 1.176 92 A CA 1.957 54.010 52.037 0.027 0.000 0.632 92 A CB -0.334 18.683 19.000 0.029 0.000 0.819 92 A HN -0.667 7.313 8.150 -0.023 0.156 0.445 93 L N -3.779 117.496 121.223 0.087 0.000 2.034 93 L HA -0.024 4.373 4.340 0.095 0.000 0.203 93 L C 0.843 177.780 176.870 0.111 0.000 1.074 93 L CA 1.493 56.408 54.840 0.124 0.000 0.748 93 L CB 0.907 43.103 42.059 0.228 0.000 0.905 93 L HN -0.888 7.304 8.230 0.087 0.091 0.439 94 S N -1.607 114.171 115.700 0.131 0.000 2.563 94 S HA 0.182 4.690 4.470 0.064 0.000 0.279 94 S C -1.207 173.446 174.600 0.089 0.000 1.155 94 S CA -0.195 58.062 58.200 0.094 0.000 0.928 94 S CB 2.442 65.692 63.200 0.083 0.000 1.107 94 S HN 0.054 8.462 8.310 0.162 0.000 0.462 95 G N 4.485 113.317 108.800 0.053 0.000 2.610 95 G HA2 0.312 4.305 3.960 0.055 0.000 0.171 95 G HA3 0.312 4.290 3.960 0.030 0.000 0.171 95 G C -1.355 173.563 174.900 0.031 0.000 1.281 95 G CA 1.308 46.434 45.100 0.042 0.000 0.691 95 G HN 0.308 8.624 8.290 0.043 0.000 0.691 96 P HA 0.026 4.457 4.420 0.018 0.000 0.216 96 P C 0.226 177.536 177.300 0.016 0.000 1.153 96 P CA 0.345 63.456 63.100 0.018 0.000 0.844 96 P CB 0.381 32.090 31.700 0.015 0.000 0.787 97 S N -3.743 111.967 115.700 0.017 0.000 3.654 97 S HA -0.297 4.181 4.470 0.014 0.000 0.640 97 S C -0.542 174.064 174.600 0.010 0.000 2.223 97 S CA 0.366 58.573 58.200 0.013 0.000 2.391 97 S CB -0.073 63.133 63.200 0.011 0.000 0.328 97 S HN -0.266 8.056 8.310 0.020 0.000 1.790 98 S N 1.177 116.882 115.700 0.007 0.000 3.056 98 S HA 0.197 4.671 4.470 0.006 0.000 0.255 98 S C 0.500 175.103 174.600 0.004 0.000 1.079 98 S CA 0.544 58.747 58.200 0.005 0.000 0.810 98 S CB 0.812 64.015 63.200 0.005 0.000 0.810 98 S HN 0.193 8.506 8.310 0.006 0.000 0.477 99 G N 0.000 108.801 108.800 0.002 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 99 G CA 0.000 45.100 45.100 0.000 0.000 0.502 99 G HN 0.000 8.291 8.290 0.002 0.000 0.925