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 2jmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHPYVGIWV TADGRIRQEL LPNGRYDEAR GNRKSAYQGR YEVRGAHINY DATA SEQUENCE WDDTGFTADG DFVSANELHH GGMTFYREK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.395 4.480 -0.141 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 Q N -1.674 117.927 119.800 -0.330 0.000 2.462 2 Q HA 0.196 4.385 4.340 -0.251 0.000 0.285 2 Q C -1.442 174.253 176.000 -0.507 0.000 1.035 2 Q CA -0.443 55.169 55.803 -0.320 0.000 0.799 2 Q CB 3.220 31.891 28.738 -0.112 0.000 1.452 2 Q HN -0.210 7.869 8.270 -0.318 0.000 0.404 3 H N 2.027 121.195 119.070 0.164 0.000 2.953 3 H HA 0.279 4.902 4.556 0.112 0.000 0.290 3 H C -2.212 173.318 175.328 0.337 0.000 1.113 3 H CA -2.119 54.050 56.048 0.202 0.000 1.454 3 H CB 0.094 30.003 29.762 0.244 0.000 1.525 3 H HN 0.459 8.819 8.280 0.134 0.000 0.505 4 P HA -0.100 4.548 4.420 0.381 0.000 0.270 4 P C -1.519 176.027 177.300 0.410 0.000 1.221 4 P CA 0.356 63.660 63.100 0.340 0.000 0.788 4 P CB 0.547 32.344 31.700 0.162 0.000 0.904 5 Y N -4.506 116.051 120.300 0.429 0.000 2.689 5 Y HA 0.101 4.832 4.550 0.301 0.000 0.265 5 Y C -0.778 175.311 175.900 0.316 0.000 1.175 5 Y CA 0.428 58.752 58.100 0.374 0.000 1.120 5 Y CB 2.666 41.378 38.460 0.420 0.000 1.356 5 Y HN -0.180 8.501 8.280 0.668 0.000 0.505 6 V N -1.692 118.536 119.914 0.522 0.000 3.565 6 V HA -0.502 3.977 4.120 0.373 -0.135 0.508 6 V C -1.076 175.218 176.094 0.333 0.000 0.682 6 V CA 1.183 63.702 62.300 0.365 0.000 2.059 6 V CB -0.478 31.477 31.823 0.221 0.000 2.484 6 V HN -0.609 7.970 8.190 0.648 0.000 0.510 7 G N 3.832 112.806 108.800 0.289 0.000 2.368 7 G HA2 -0.018 3.920 3.960 -0.036 0.000 0.301 7 G HA3 -0.018 3.880 3.960 -0.103 0.000 0.301 7 G C -2.676 172.244 174.900 0.033 0.000 1.640 7 G CA -0.595 44.531 45.100 0.044 0.000 0.941 7 G HN -0.431 7.941 8.290 0.310 0.104 0.695 8 I N 1.864 122.357 120.570 -0.128 0.000 2.282 8 I HA 0.100 4.504 4.170 0.157 -0.140 0.290 8 I C -0.552 175.527 176.117 -0.063 0.000 1.090 8 I CA -0.131 61.172 61.300 0.004 0.000 1.231 8 I CB 0.086 38.097 38.000 0.020 0.000 1.434 8 I HN 0.396 8.491 8.210 -0.192 0.000 0.487 9 W N 8.324 129.656 121.300 0.053 0.000 2.416 9 W HA 0.318 5.301 4.660 0.152 -0.232 0.318 9 W C -0.668 176.060 176.519 0.349 0.000 1.150 9 W CA -1.261 56.158 57.345 0.124 0.000 1.392 9 W CB -0.584 28.847 29.460 -0.049 0.000 1.311 9 W HN 1.161 9.578 8.180 0.525 0.078 0.436 10 V N 5.015 125.251 119.914 0.536 0.000 2.919 10 V HA 0.516 5.095 4.120 0.598 -0.101 0.316 10 V C 0.358 176.682 176.094 0.384 0.000 1.077 10 V CA -2.181 60.408 62.300 0.482 0.000 0.977 10 V CB 3.650 35.620 31.823 0.245 0.000 1.039 10 V HN 0.923 9.344 8.190 0.385 0.000 0.441 11 T N 2.810 117.420 114.554 0.095 0.000 2.667 11 T HA 0.184 4.523 4.350 -0.340 -0.193 0.305 11 T C 0.844 175.635 174.700 0.152 0.000 1.022 11 T CA -0.450 61.587 62.100 -0.105 0.000 0.995 11 T CB 0.483 69.224 68.868 -0.212 0.000 1.026 11 T HN -0.169 8.157 8.240 0.145 0.000 0.527 12 A N -1.645 121.275 122.820 0.167 0.000 2.119 12 A HA -0.145 4.005 4.320 -0.284 0.000 0.216 12 A C -0.038 177.506 177.584 -0.067 0.000 1.152 12 A CA 2.425 54.464 52.037 0.002 0.000 0.708 12 A CB -0.231 18.834 19.000 0.109 0.000 0.805 12 A HN 0.526 8.744 8.150 0.114 0.000 0.460 13 D N -3.596 116.789 120.400 -0.026 0.000 2.380 13 D HA -0.080 4.535 4.640 -0.041 0.000 0.212 13 D C 0.869 177.160 176.300 -0.015 0.000 1.021 13 D CA 0.186 54.169 54.000 -0.028 0.000 0.884 13 D CB 0.888 41.676 40.800 -0.020 0.000 1.001 13 D HN -0.399 7.925 8.370 -0.014 0.037 0.506 14 G N -0.340 108.462 108.800 0.003 0.000 2.140 14 G HA2 -0.348 3.642 3.960 0.051 0.000 0.211 14 G HA3 -0.348 3.622 3.960 0.017 0.000 0.211 14 G C 0.359 175.280 174.900 0.035 0.000 1.013 14 G CA 0.218 45.334 45.100 0.027 0.000 0.705 14 G HN -0.380 7.912 8.290 0.002 0.000 0.508 15 R N -1.425 119.092 120.500 0.028 0.000 2.119 15 R HA 0.011 4.369 4.340 0.031 0.000 0.222 15 R C -0.533 175.806 176.300 0.066 0.000 1.088 15 R CA 1.060 57.181 56.100 0.034 0.000 0.984 15 R CB 0.313 30.624 30.300 0.018 0.000 0.884 15 R HN -0.406 7.871 8.270 0.013 0.000 0.447 16 I N -6.488 114.142 120.570 0.100 0.000 2.969 16 I HA 0.590 4.842 4.170 0.137 0.000 0.307 16 I C -2.441 173.828 176.117 0.254 0.000 1.149 16 I CA -1.834 59.568 61.300 0.171 0.000 1.008 16 I CB 4.424 42.556 38.000 0.220 0.000 1.232 16 I HN -0.499 7.759 8.210 0.080 0.000 0.435 17 R N 2.956 123.604 120.500 0.247 0.000 2.621 17 R HA 0.388 4.942 4.340 0.356 0.000 0.284 17 R C -2.149 174.278 176.300 0.211 0.000 0.998 17 R CA -0.928 55.327 56.100 0.259 0.000 0.895 17 R CB 3.987 34.387 30.300 0.167 0.000 1.195 17 R HN -0.016 8.373 8.270 0.197 0.000 0.450 18 Q N 6.612 126.530 119.800 0.197 0.000 2.320 18 Q HA 0.362 4.902 4.340 0.086 -0.148 0.268 18 Q C -2.495 173.615 176.000 0.183 0.000 1.023 18 Q CA -1.015 54.832 55.803 0.074 0.000 0.744 18 Q CB 3.955 32.529 28.738 -0.272 0.000 1.246 18 Q HN 0.833 9.162 8.270 0.287 0.113 0.462 19 E N 7.850 128.158 120.200 0.180 0.000 2.200 19 E HA 0.243 4.858 4.350 0.235 -0.124 0.283 19 E C -1.617 175.143 176.600 0.266 0.000 1.015 19 E CA -1.500 55.025 56.400 0.209 0.000 0.819 19 E CB 2.513 32.295 29.700 0.138 0.000 1.081 19 E HN 1.045 9.388 8.360 0.151 0.108 0.397 20 L N 7.356 128.791 121.223 0.353 0.000 2.261 20 L HA 0.304 5.095 4.340 0.447 -0.183 0.289 20 L C -0.231 176.833 176.870 0.323 0.000 1.059 20 L CA -0.971 54.120 54.840 0.419 0.000 0.816 20 L CB 0.043 42.427 42.059 0.542 0.000 1.191 20 L HN 1.041 9.362 8.230 0.374 0.134 0.431 21 L N 7.104 128.487 121.223 0.268 0.000 2.473 21 L HA 0.088 4.510 4.340 0.137 0.000 0.268 21 L C -0.620 176.350 176.870 0.167 0.000 1.215 21 L CA -2.044 52.895 54.840 0.165 0.000 0.823 21 L CB -1.298 40.816 42.059 0.092 0.000 1.099 21 L HN 0.522 8.800 8.230 0.290 0.126 0.483 22 P HA -0.001 4.488 4.420 0.115 0.000 0.225 22 P C -0.999 176.349 177.300 0.080 0.000 1.148 22 P CA 1.607 64.764 63.100 0.096 0.000 0.779 22 P CB 0.133 31.871 31.700 0.063 0.000 0.780 23 N N -4.669 114.069 118.700 0.062 0.000 2.295 23 N HA -0.014 4.746 4.740 0.032 0.000 0.221 23 N C -0.391 175.131 175.510 0.021 0.000 1.129 23 N CA -1.093 51.976 53.050 0.032 0.000 0.836 23 N CB -1.596 36.895 38.487 0.005 0.000 1.040 23 N HN -0.264 8.099 8.380 0.063 0.055 0.494 24 G N 0.431 109.275 108.800 0.074 0.000 2.324 24 G HA2 -0.478 3.607 3.960 0.208 0.000 0.292 24 G HA3 -0.478 3.478 3.960 -0.007 0.000 0.292 24 G C -1.529 173.250 174.900 -0.202 0.000 1.079 24 G CA 0.801 45.920 45.100 0.032 0.000 1.026 24 G HN -0.209 8.055 8.290 0.126 0.101 0.506 25 R N -2.901 117.600 120.500 0.001 0.000 2.906 25 R HA 0.387 4.569 4.340 -0.264 0.000 0.258 25 R C -2.141 174.412 176.300 0.421 0.000 1.156 25 R CA -2.387 53.714 56.100 0.001 0.000 0.996 25 R CB 3.848 34.115 30.300 -0.055 0.000 1.259 25 R HN -0.763 7.615 8.270 0.180 0.000 0.462 26 Y N -2.029 118.405 120.300 0.224 0.000 2.524 26 Y HA 0.704 5.568 4.550 0.184 -0.204 0.347 26 Y C -2.220 173.668 175.900 -0.019 0.000 1.005 26 Y CA -2.079 56.103 58.100 0.137 0.000 1.025 26 Y CB 3.592 42.071 38.460 0.031 0.000 1.275 26 Y HN -0.191 8.087 8.280 -0.003 0.000 0.460 27 D N 2.795 123.294 120.400 0.164 0.000 2.616 27 D HA 0.345 5.026 4.640 -0.144 -0.128 0.238 27 D C -2.271 174.113 176.300 0.139 0.000 1.354 27 D CA 0.366 54.384 54.000 0.029 0.000 0.970 27 D CB 3.973 44.762 40.800 -0.019 0.000 1.369 27 D HN 0.634 9.070 8.370 0.284 0.105 0.585 28 E N 6.529 126.825 120.200 0.161 0.000 2.175 28 E HA 0.814 5.413 4.350 0.112 -0.182 0.278 28 E C -2.455 174.202 176.600 0.095 0.000 0.969 28 E CA -2.040 54.432 56.400 0.121 0.000 0.796 28 E CB 3.407 33.161 29.700 0.091 0.000 1.104 28 E HN 0.185 8.652 8.360 0.178 0.000 0.395 29 A N 6.106 128.984 122.820 0.097 0.000 2.323 29 A HA 0.434 4.862 4.320 0.065 -0.070 0.305 29 A C -1.354 176.285 177.584 0.091 0.000 1.275 29 A CA -1.495 50.588 52.037 0.078 0.000 0.804 29 A CB 1.647 20.684 19.000 0.062 0.000 1.152 29 A HN 1.148 9.254 8.150 0.113 0.112 0.487 30 R N 4.423 124.974 120.500 0.085 0.000 2.486 30 R HA 0.216 4.616 4.340 0.099 0.000 0.286 30 R C 0.615 176.951 176.300 0.060 0.000 0.999 30 R CA -2.096 54.055 56.100 0.085 0.000 0.993 30 R CB 1.976 32.329 30.300 0.088 0.000 1.084 30 R HN -0.425 7.891 8.270 0.077 0.000 0.487 31 G N 1.811 110.643 108.800 0.054 0.000 2.178 31 G HA2 -0.337 3.646 3.960 0.037 0.000 0.244 31 G HA3 -0.337 3.645 3.960 0.036 0.000 0.244 31 G C -0.365 174.555 174.900 0.033 0.000 1.213 31 G CA 0.696 45.820 45.100 0.039 0.000 0.912 31 G HN -0.318 8.008 8.290 0.061 0.000 0.474 32 N N 0.449 119.166 118.700 0.027 0.000 2.725 32 N HA -0.301 4.450 4.740 0.019 0.000 0.249 32 N C -0.959 174.567 175.510 0.025 0.000 1.103 32 N CA 0.530 53.594 53.050 0.023 0.000 0.707 32 N CB 0.186 38.685 38.487 0.020 0.000 1.043 32 N HN 0.267 8.663 8.380 0.026 0.000 0.553 33 R N -3.158 117.361 120.500 0.030 0.000 2.455 33 R HA 0.018 4.375 4.340 0.028 0.000 0.256 33 R C -1.580 174.743 176.300 0.038 0.000 0.804 33 R CA -0.447 55.673 56.100 0.034 0.000 0.986 33 R CB 0.340 30.664 30.300 0.040 0.000 1.350 33 R HN -0.149 8.115 8.270 0.032 0.025 0.632 34 K N 0.095 120.514 120.400 0.032 0.000 2.285 34 K HA -0.062 4.366 4.320 0.044 -0.081 0.255 34 K C 0.333 176.945 176.600 0.020 0.000 1.000 34 K CA 0.409 56.714 56.287 0.031 0.000 0.887 34 K CB 0.147 32.661 32.500 0.023 0.000 0.997 34 K HN -0.428 7.838 8.250 0.027 0.000 0.510 35 S N -4.380 111.328 115.700 0.013 0.000 3.419 35 S HA -0.357 4.098 4.470 -0.026 0.000 0.350 35 S C 0.010 174.602 174.600 -0.013 0.000 1.128 35 S CA 1.311 59.501 58.200 -0.017 0.000 0.999 35 S CB -1.841 61.337 63.200 -0.035 0.000 0.923 35 S HN 0.431 8.753 8.310 0.021 0.000 0.522 36 A N -0.451 122.391 122.820 0.037 0.000 1.865 36 A HA -0.229 4.132 4.320 0.069 0.000 0.217 36 A C -0.384 177.288 177.584 0.146 0.000 1.191 36 A CA 2.312 54.402 52.037 0.087 0.000 0.623 36 A CB 0.669 19.732 19.000 0.105 0.000 0.826 36 A HN -0.539 7.604 8.150 0.048 0.035 0.444 37 Y N -3.914 116.329 120.300 -0.096 0.000 2.571 37 Y HA 0.096 4.518 4.550 -0.214 0.000 0.341 37 Y C -2.405 173.360 175.900 -0.226 0.000 1.076 37 Y CA 0.266 58.260 58.100 -0.176 0.000 1.029 37 Y CB 4.156 42.471 38.460 -0.241 0.000 1.308 37 Y HN -0.748 7.614 8.280 0.137 0.000 0.461 38 Q N -1.972 117.531 119.800 -0.496 0.000 2.479 38 Q HA 0.431 3.722 4.340 -1.878 -0.078 0.276 38 Q C -2.262 173.176 176.000 -0.938 0.000 0.989 38 Q CA -0.832 54.375 55.803 -0.993 0.000 0.864 38 Q CB 4.489 32.882 28.738 -0.574 0.000 1.444 38 Q HN 0.071 8.042 8.270 -0.651 -0.092 0.388 39 G N -0.834 107.274 108.800 -1.152 0.000 2.947 39 G HA2 0.200 3.933 3.960 -0.378 0.000 0.115 39 G HA3 0.200 4.045 3.960 -0.192 0.000 0.115 39 G C -2.873 171.913 174.900 -0.190 0.000 1.214 39 G CA 0.895 45.733 45.100 -0.437 0.000 1.324 39 G HN -0.025 7.180 8.290 -1.810 0.000 0.645 40 R N -0.283 120.305 120.500 0.147 0.000 2.734 40 R HA 0.315 4.628 4.340 -0.046 0.000 0.271 40 R C -2.391 174.169 176.300 0.434 0.000 1.021 40 R CA -1.023 55.154 56.100 0.129 0.000 0.893 40 R CB 3.051 33.365 30.300 0.022 0.000 1.244 40 R HN -0.169 8.283 8.270 0.304 0.000 0.464 41 Y N -4.666 115.860 120.300 0.376 0.000 2.581 41 Y HA 0.954 5.875 4.550 0.256 -0.217 0.345 41 Y C -1.866 174.126 175.900 0.154 0.000 1.036 41 Y CA -2.344 55.905 58.100 0.248 0.000 1.042 41 Y CB 2.856 41.388 38.460 0.120 0.000 1.289 41 Y HN 0.202 8.110 8.280 -0.620 0.000 0.471 42 E N -0.089 120.256 120.200 0.243 0.000 2.199 42 E HA 0.338 4.820 4.350 0.219 0.000 0.265 42 E C -2.168 174.516 176.600 0.140 0.000 0.882 42 E CA -1.473 55.037 56.400 0.184 0.000 0.759 42 E CB 4.064 33.825 29.700 0.101 0.000 1.148 42 E HN -0.171 8.299 8.360 0.182 0.000 0.412 43 V N 5.096 125.167 119.914 0.263 0.000 2.394 43 V HA 0.369 4.572 4.120 -0.151 -0.173 0.282 43 V C -1.015 175.119 176.094 0.066 0.000 1.031 43 V CA -1.160 61.187 62.300 0.077 0.000 0.881 43 V CB 0.741 32.672 31.823 0.179 0.000 0.982 43 V HN 0.365 8.844 8.190 0.481 0.000 0.451 44 R N 8.320 128.794 120.500 -0.042 0.000 2.545 44 R HA 0.241 4.564 4.340 -0.027 0.000 0.289 44 R C 0.020 176.288 176.300 -0.053 0.000 1.327 44 R CA -0.618 55.465 56.100 -0.028 0.000 1.040 44 R CB 1.531 31.828 30.300 -0.006 0.000 1.176 44 R HN 1.025 9.098 8.270 -0.121 0.124 0.518 45 G N 5.164 113.932 108.800 -0.052 0.000 2.323 45 G HA2 -0.348 3.600 3.960 -0.020 0.000 0.292 45 G HA3 -0.348 3.581 3.960 -0.052 0.000 0.292 45 G C -0.488 174.388 174.900 -0.040 0.000 1.040 45 G CA 0.313 45.389 45.100 -0.040 0.000 0.942 45 G HN 0.888 9.148 8.290 -0.050 0.000 0.506 46 A N -6.017 116.739 122.820 -0.107 0.000 3.553 46 A HA -0.486 3.606 4.320 -0.380 0.000 0.261 46 A C -1.894 175.404 177.584 -0.476 0.000 1.096 46 A CA 0.992 52.877 52.037 -0.254 0.000 1.308 46 A CB -0.833 18.162 19.000 -0.009 0.000 1.084 46 A HN 0.349 8.439 8.150 -0.100 0.000 0.914 47 H N 0.200 119.023 119.070 -0.412 0.000 2.562 47 H HA 0.344 4.762 4.556 -0.392 -0.098 0.314 47 H C -1.439 173.627 175.328 -0.437 0.000 1.079 47 H CA 0.956 56.779 56.048 -0.374 0.000 1.349 47 H CB 0.777 30.414 29.762 -0.208 0.000 1.432 47 H HN -0.469 7.539 8.280 -0.076 0.226 0.479 48 I N 4.771 125.016 120.570 -0.541 0.000 2.769 48 I HA 1.108 5.390 4.170 -0.291 -0.287 0.298 48 I C -2.880 172.971 176.117 -0.443 0.000 1.128 48 I CA -3.026 57.988 61.300 -0.478 0.000 1.031 48 I CB 4.469 42.055 38.000 -0.690 0.000 1.235 48 I HN 0.597 8.287 8.210 -0.662 0.123 0.423 49 N N 6.250 124.771 118.700 -0.298 0.000 2.229 49 N HA 0.307 4.871 4.740 -0.348 -0.033 0.298 49 N C -1.872 173.574 175.510 -0.106 0.000 1.114 49 N CA -1.991 50.918 53.050 -0.235 0.000 0.776 49 N CB 3.505 41.947 38.487 -0.075 0.000 1.501 49 N HN -0.216 8.058 8.380 -0.177 0.000 0.474 50 Y N -1.104 119.306 120.300 0.184 0.000 2.367 50 Y HA 0.322 5.353 4.550 0.426 -0.225 0.342 50 Y C -0.094 176.082 175.900 0.460 0.000 0.979 50 Y CA -0.938 57.386 58.100 0.373 0.000 1.161 50 Y CB 0.669 39.373 38.460 0.407 0.000 1.155 50 Y HN -0.434 7.725 8.280 0.020 0.133 0.503 51 W N 8.523 130.066 121.300 0.405 0.000 2.309 51 W HA 0.354 5.164 4.660 0.250 0.000 0.332 51 W C -1.738 174.974 176.519 0.322 0.000 0.962 51 W CA -2.184 55.330 57.345 0.282 0.000 1.497 51 W CB 0.354 29.903 29.460 0.149 0.000 1.308 51 W HN 0.454 9.042 8.180 0.680 0.000 0.384 52 D N 6.189 126.723 120.400 0.223 0.000 2.357 52 D HA -0.083 4.502 4.640 -0.093 0.000 0.242 52 D C 0.295 176.333 176.300 -0.436 0.000 1.153 52 D CA 1.489 55.489 54.000 -0.001 0.000 0.918 52 D CB 1.544 42.563 40.800 0.364 0.000 1.181 52 D HN -0.422 8.312 8.370 0.607 0.000 0.435 53 D N 1.068 121.209 120.400 -0.432 0.000 2.348 53 D HA 0.044 4.310 4.640 -0.623 0.000 0.211 53 D C 0.503 176.671 176.300 -0.220 0.000 0.998 53 D CA 2.755 56.495 54.000 -0.432 0.000 0.873 53 D CB 0.336 40.917 40.800 -0.365 0.000 0.925 53 D HN 0.526 8.681 8.370 -0.358 0.000 0.524 54 T N -1.025 113.434 114.554 -0.158 0.000 3.278 54 T HA 0.101 4.401 4.350 -0.084 0.000 0.251 54 T C 0.474 175.214 174.700 0.067 0.000 1.039 54 T CA -0.274 61.780 62.100 -0.077 0.000 0.935 54 T CB -0.724 68.040 68.868 -0.174 0.000 1.034 54 T HN -0.376 7.706 8.240 -0.182 0.048 0.575 55 G N 1.272 110.121 108.800 0.083 0.000 2.147 55 G HA2 -0.342 3.708 3.960 0.150 0.000 0.244 55 G HA3 -0.342 3.701 3.960 0.139 0.000 0.244 55 G C -1.739 173.326 174.900 0.275 0.000 1.005 55 G CA 0.377 45.573 45.100 0.160 0.000 0.713 55 G HN -0.232 7.943 8.290 -0.004 0.113 0.515 56 F N -0.365 119.680 119.950 0.158 0.000 2.598 56 F HA 0.334 4.963 4.527 0.170 0.000 0.327 56 F C -2.428 173.516 175.800 0.240 0.000 1.057 56 F CA -2.500 55.629 58.000 0.215 0.000 0.957 56 F CB 2.253 41.454 39.000 0.336 0.000 1.278 56 F HN -0.912 7.626 8.300 0.397 0.000 0.484 57 T N 0.888 114.851 114.554 -0.986 0.000 3.012 57 T HA 0.707 5.262 4.350 -0.090 -0.259 0.330 57 T C -2.336 171.803 174.700 -0.935 0.000 1.321 57 T CA -1.278 60.472 62.100 -0.583 0.000 1.067 57 T CB 2.601 71.456 68.868 -0.022 0.000 1.235 57 T HN -0.152 7.157 8.240 -1.550 0.000 0.479 58 A N 4.582 127.236 122.820 -0.277 0.000 2.437 58 A HA 0.490 4.699 4.320 -0.185 0.000 0.288 58 A C -2.544 175.041 177.584 0.002 0.000 1.201 58 A CA -1.662 50.355 52.037 -0.034 0.000 0.795 58 A CB 2.818 22.104 19.000 0.477 0.000 1.359 58 A HN 0.926 8.998 8.150 0.096 0.136 0.435 59 D N -4.234 116.162 120.400 -0.006 0.000 2.753 59 D HA 0.174 4.802 4.640 -0.168 -0.088 0.224 59 D C -1.447 174.775 176.300 -0.129 0.000 1.213 59 D CA -0.750 53.185 54.000 -0.108 0.000 0.833 59 D CB 3.495 44.243 40.800 -0.087 0.000 1.607 59 D HN -0.091 8.317 8.370 0.063 0.000 0.463 60 G N -2.666 105.969 108.800 -0.276 0.000 2.548 60 G HA2 0.588 4.497 3.960 -0.166 0.000 0.301 60 G HA3 0.588 4.424 3.960 -0.203 0.002 0.301 60 G C -2.639 171.952 174.900 -0.514 0.000 1.349 60 G CA 0.173 45.110 45.100 -0.271 0.000 0.792 60 G HN 0.482 8.483 8.290 -0.341 0.084 0.481 61 D N -2.812 117.352 120.400 -0.393 0.000 2.795 61 D HA 0.453 4.840 4.640 -0.702 -0.169 0.206 61 D C -0.701 175.530 176.300 -0.115 0.000 1.278 61 D CA -0.956 52.745 54.000 -0.499 0.000 0.839 61 D CB 2.229 42.571 40.800 -0.764 0.000 1.700 61 D HN 0.615 8.773 8.370 -0.159 0.117 0.549 62 F N 1.593 121.430 119.950 -0.188 0.000 2.519 62 F HA 0.072 4.532 4.527 -0.112 0.000 0.375 62 F C 0.946 176.692 175.800 -0.091 0.000 1.084 62 F CA -1.596 56.334 58.000 -0.116 0.000 1.147 62 F CB -1.282 37.678 39.000 -0.067 0.000 1.088 62 F HN 0.731 8.540 8.300 -0.649 0.102 0.555 63 V N -0.046 119.876 119.914 0.014 0.000 3.129 63 V HA 0.008 4.097 4.120 -0.053 0.000 0.259 63 V C 0.201 176.278 176.094 -0.029 0.000 1.116 63 V CA 0.781 63.018 62.300 -0.106 0.000 1.127 63 V CB 0.772 32.343 31.823 -0.420 0.000 0.742 63 V HN 0.105 8.283 8.190 -0.019 0.000 0.474 64 S N 0.373 116.089 115.700 0.026 0.000 2.880 64 S HA 0.138 4.634 4.470 0.044 0.000 0.308 64 S C -0.824 173.821 174.600 0.075 0.000 1.195 64 S CA -1.175 57.051 58.200 0.042 0.000 0.866 64 S CB 1.535 64.747 63.200 0.019 0.000 1.254 64 S HN -0.724 7.582 8.310 0.056 0.038 0.571 65 A N -0.586 122.266 122.820 0.054 0.000 2.021 65 A HA 0.019 4.383 4.320 0.072 0.000 0.216 65 A C 0.146 177.726 177.584 -0.007 0.000 1.163 65 A CA 1.917 53.980 52.037 0.043 0.000 0.676 65 A CB 0.041 19.062 19.000 0.036 0.000 0.818 65 A HN 0.361 8.537 8.150 0.044 0.000 0.453 66 N N -4.702 113.996 118.700 -0.004 0.000 2.159 66 N HA 0.094 4.722 4.740 -0.188 0.000 0.217 66 N C -1.233 174.286 175.510 0.014 0.000 1.223 66 N CA -0.160 52.856 53.050 -0.058 0.000 0.896 66 N CB 2.225 40.701 38.487 -0.019 0.000 1.064 66 N HN 0.063 8.458 8.380 0.026 0.000 0.518 67 E N 0.159 120.392 120.200 0.055 0.000 2.202 67 E HA 0.389 4.811 4.350 -0.082 -0.121 0.272 67 E C -1.930 174.758 176.600 0.146 0.000 0.951 67 E CA -1.174 55.232 56.400 0.011 0.000 0.813 67 E CB 2.964 32.621 29.700 -0.072 0.000 1.151 67 E HN -0.415 7.974 8.360 0.048 0.000 0.398 68 L N 1.749 123.091 121.223 0.199 0.000 2.401 68 L HA 0.488 4.959 4.340 0.217 0.000 0.266 68 L C -2.841 174.272 176.870 0.406 0.000 0.991 68 L CA -1.155 53.842 54.840 0.261 0.000 0.818 68 L CB 3.819 46.002 42.059 0.205 0.000 1.321 68 L HN 0.531 8.734 8.230 0.083 0.077 0.413 69 H N 5.851 124.980 119.070 0.098 0.000 2.860 69 H HA 0.988 5.878 4.556 0.095 -0.276 0.312 69 H C -1.067 174.303 175.328 0.071 0.000 0.995 69 H CA -1.938 54.151 56.048 0.067 0.000 1.311 69 H CB 1.793 31.555 29.762 0.001 0.000 1.478 69 H HN 0.117 8.553 8.280 0.261 0.000 0.508 70 H N 2.996 122.106 119.070 0.066 0.000 2.865 70 H HA 0.383 5.023 4.556 -0.074 -0.129 0.362 70 H C 0.510 175.862 175.328 0.041 0.000 1.114 70 H CA -1.297 54.751 56.048 -0.000 0.000 1.208 70 H CB 3.112 32.859 29.762 -0.026 0.000 1.727 70 H HN -0.266 8.162 8.280 0.246 0.000 0.534 71 G N 6.116 114.770 108.800 -0.243 0.000 2.233 71 G HA2 -0.514 3.360 3.960 -0.144 0.000 0.270 71 G HA3 -0.514 3.220 3.960 -0.376 0.000 0.270 71 G C -0.077 174.692 174.900 -0.219 0.000 1.011 71 G CA 0.759 45.702 45.100 -0.261 0.000 0.762 71 G HN 0.661 8.897 8.290 -0.089 0.000 0.511 72 G N -3.123 105.560 108.800 -0.194 0.000 2.160 72 G HA2 -0.438 3.398 3.960 -0.205 0.000 0.244 72 G HA3 -0.438 3.431 3.960 -0.151 0.000 0.244 72 G C -0.903 173.858 174.900 -0.232 0.000 1.022 72 G CA -0.190 44.794 45.100 -0.194 0.000 0.741 72 G HN 0.301 8.443 8.290 -0.171 0.046 0.508 73 M N -1.125 118.335 119.600 -0.234 0.000 2.777 73 M HA 0.271 4.621 4.480 -0.217 0.000 0.307 73 M C -2.141 174.042 176.300 -0.195 0.000 1.228 73 M CA -0.957 54.227 55.300 -0.193 0.000 0.871 73 M CB 3.556 36.108 32.600 -0.081 0.000 1.721 73 M HN -0.344 7.667 8.290 -0.220 0.147 0.487 74 T N 3.445 117.858 114.554 -0.235 0.000 2.842 74 T HA 0.632 5.207 4.350 0.014 -0.217 0.308 74 T C -1.068 173.435 174.700 -0.328 0.000 1.041 74 T CA -0.764 61.227 62.100 -0.181 0.000 0.964 74 T CB -0.010 68.769 68.868 -0.148 0.000 0.972 74 T HN 0.055 8.119 8.240 -0.292 0.000 0.460 75 F N 7.494 127.405 119.950 -0.066 0.000 2.427 75 F HA 0.219 4.974 4.527 0.145 -0.141 0.346 75 F C -1.340 174.445 175.800 -0.025 0.000 1.120 75 F CA -0.862 57.179 58.000 0.069 0.000 1.033 75 F CB 2.922 42.071 39.000 0.248 0.000 1.126 75 F HN 0.669 9.026 8.300 0.286 0.115 0.462 76 Y N 1.628 122.121 120.300 0.322 0.000 2.387 76 Y HA 0.672 5.533 4.550 0.147 -0.224 0.330 76 Y C 0.010 175.896 175.900 -0.024 0.000 1.133 76 Y CA -1.867 56.315 58.100 0.137 0.000 1.152 76 Y CB 2.123 40.613 38.460 0.050 0.000 1.215 76 Y HN 1.312 9.816 8.280 0.559 0.111 0.466 77 R N 2.229 122.623 120.500 -0.177 0.000 2.491 77 R HA -0.188 3.740 4.340 -0.859 -0.104 0.283 77 R C 1.350 177.502 176.300 -0.245 0.000 1.072 77 R CA 0.767 56.535 56.100 -0.553 0.000 1.048 77 R CB 0.728 30.566 30.300 -0.770 0.000 0.983 77 R HN 0.307 8.502 8.270 -0.125 0.000 0.450 78 E N 5.892 125.951 120.200 -0.235 0.000 4.793 78 E HA -0.599 3.742 4.350 -0.079 -0.038 0.187 78 E C -0.552 176.021 176.600 -0.044 0.000 1.388 78 E CA 2.455 58.789 56.400 -0.109 0.000 2.191 78 E CB -0.650 28.980 29.700 -0.116 0.000 1.933 78 E HN 0.727 8.764 8.360 -0.350 0.113 0.287 79 K N 0.000 120.372 120.400 -0.046 0.000 2.780 79 K HA 0.000 4.293 4.320 -0.044 0.000 0.191 79 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 79 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 79 K HN 0.000 8.132 8.250 -0.071 0.076 0.543