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 1mc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVTLNMERHH FLGISIVGQS NDRGDGGIYI GSIMKGGAVA ADGRIEPGDM DATA SEQUENCE LLQVNDVNFE NMSNDDAVRV LREIVSQTGP ISLTVAKAWD PTPRS 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 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 V N 6.112 126.019 119.914 -0.011 0.000 2.808 2 V HA 0.243 4.358 4.120 -0.008 0.000 0.308 2 V C -1.316 174.773 176.094 -0.009 0.000 1.099 2 V CA -1.096 61.199 62.300 -0.009 0.000 0.920 2 V CB 4.205 36.024 31.823 -0.007 0.000 1.014 2 V HN 0.013 8.195 8.190 -0.013 0.000 0.425 3 T N 7.856 122.404 114.554 -0.008 0.000 2.929 3 T HA 0.166 4.510 4.350 -0.009 0.000 0.331 3 T C -0.602 174.094 174.700 -0.007 0.000 1.120 3 T CA -0.601 61.494 62.100 -0.008 0.000 0.973 3 T CB -0.051 68.812 68.868 -0.008 0.000 1.036 3 T HN 0.144 8.379 8.240 -0.008 0.000 0.502 4 L N 6.953 128.173 121.223 -0.006 0.000 2.444 4 L HA -0.108 4.227 4.340 -0.008 0.000 0.251 4 L C -0.100 176.765 176.870 -0.008 0.000 1.247 4 L CA 0.200 55.036 54.840 -0.006 0.000 0.825 4 L CB 0.777 42.835 42.059 -0.003 0.000 1.129 4 L HN 0.199 8.426 8.230 -0.005 0.000 0.527 5 N N -0.069 118.622 118.700 -0.014 0.000 2.540 5 N HA 0.088 4.822 4.740 -0.010 0.000 0.275 5 N C -1.067 174.423 175.510 -0.032 0.000 1.053 5 N CA -0.513 52.526 53.050 -0.018 0.000 0.876 5 N CB 0.829 39.303 38.487 -0.022 0.000 1.284 5 N HN 0.031 8.400 8.380 -0.019 0.000 0.518 6 M N 3.054 122.646 119.600 -0.014 0.000 4.047 6 M HA -0.350 4.152 4.480 0.037 0.000 0.157 6 M C -1.673 174.613 176.300 -0.023 0.000 1.532 6 M CA 0.976 56.269 55.300 -0.012 0.000 1.097 6 M CB -0.195 32.362 32.600 -0.070 0.000 1.346 6 M HN 0.461 8.752 8.290 0.001 0.000 0.190 7 E N 0.405 120.655 120.200 0.083 0.000 2.714 7 E HA 0.080 4.472 4.350 0.069 0.000 0.240 7 E C -1.345 175.387 176.600 0.221 0.000 1.102 7 E CA 0.254 56.722 56.400 0.113 0.000 1.758 7 E CB 1.926 31.659 29.700 0.055 0.000 2.849 7 E HN 0.270 8.711 8.360 0.134 0.000 1.071 8 R N -0.653 119.946 120.500 0.165 0.000 2.587 8 R HA -0.324 4.063 4.340 0.078 0.000 0.268 8 R C 1.397 177.814 176.300 0.195 0.000 0.978 8 R CA 1.898 58.078 56.100 0.133 0.000 1.097 8 R CB -0.436 29.922 30.300 0.098 0.000 0.917 8 R HN -0.097 8.247 8.270 0.122 0.000 0.414 9 H N 1.769 120.810 119.070 -0.048 0.000 4.823 9 H HA -0.403 4.075 4.556 -0.129 0.000 0.064 9 H C -0.589 174.653 175.328 -0.144 0.000 0.599 9 H CA 3.304 59.269 56.048 -0.138 0.000 0.956 9 H CB -0.716 28.920 29.762 -0.210 0.000 0.432 9 H HN 0.677 8.978 8.280 0.036 0.000 0.798 10 H N -0.054 119.085 119.070 0.115 0.000 2.942 10 H HA -0.233 4.416 4.556 0.155 0.000 0.384 10 H C 0.421 175.755 175.328 0.009 0.000 1.438 10 H CA 1.385 57.493 56.048 0.100 0.000 1.453 10 H CB 0.314 30.144 29.762 0.112 0.000 1.451 10 H HN -0.148 8.120 8.280 0.090 0.067 0.604 11 F N -0.394 119.634 119.950 0.131 0.000 2.432 11 F HA 0.096 4.638 4.527 0.025 0.000 0.329 11 F C -0.320 175.512 175.800 0.053 0.000 1.076 11 F CA -0.014 58.018 58.000 0.053 0.000 1.018 11 F CB 1.392 40.410 39.000 0.030 0.000 1.201 11 F HN -0.162 8.419 8.300 0.468 0.000 0.489 12 L N 1.440 122.803 121.223 0.234 0.000 2.513 12 L HA 0.244 4.672 4.340 0.148 0.000 0.261 12 L C -1.252 175.705 176.870 0.146 0.000 0.945 12 L CA 0.032 54.960 54.840 0.147 0.000 0.848 12 L CB 4.207 46.308 42.059 0.071 0.000 1.334 12 L HN 0.005 8.355 8.230 0.201 0.000 0.407 13 G N 4.534 113.399 108.800 0.108 0.000 3.678 13 G HA2 0.395 4.410 3.960 0.092 0.000 0.344 13 G HA3 0.395 4.401 3.960 0.077 0.000 0.344 13 G C -1.929 172.998 174.900 0.045 0.000 1.450 13 G CA -0.361 44.788 45.100 0.082 0.000 1.078 13 G HN 0.371 8.715 8.290 0.089 0.000 0.474 14 I N -1.684 118.907 120.570 0.035 0.000 3.133 14 I HA 0.825 5.005 4.170 0.016 0.000 0.311 14 I C -1.443 174.677 176.117 0.005 0.000 1.072 14 I CA -3.085 58.226 61.300 0.018 0.000 1.015 14 I CB 2.978 40.989 38.000 0.017 0.000 1.233 14 I HN -0.465 7.768 8.210 0.037 0.000 0.473 15 S N -0.473 115.222 115.700 -0.009 0.000 2.565 15 S HA 0.359 4.814 4.470 -0.026 0.000 0.269 15 S C -1.845 172.720 174.600 -0.058 0.000 1.153 15 S CA -0.993 57.189 58.200 -0.030 0.000 0.835 15 S CB 2.451 65.633 63.200 -0.031 0.000 1.122 15 S HN 0.039 8.344 8.310 -0.008 0.000 0.462 16 I N -1.714 118.804 120.570 -0.087 0.000 3.067 16 I HA 0.500 4.748 4.170 -0.162 -0.175 0.312 16 I C -1.978 173.997 176.117 -0.237 0.000 1.073 16 I CA -1.798 59.413 61.300 -0.148 0.000 1.016 16 I CB 3.654 41.596 38.000 -0.098 0.000 1.227 16 I HN 0.115 8.280 8.210 -0.076 0.000 0.456 17 V N -2.374 117.288 119.914 -0.420 0.000 3.258 17 V HA 0.315 4.268 4.120 -0.278 0.000 0.299 17 V C -2.250 173.519 176.094 -0.541 0.000 1.376 17 V CA -2.109 59.893 62.300 -0.497 0.000 1.063 17 V CB 3.291 34.751 31.823 -0.605 0.000 1.103 17 V HN -0.181 7.721 8.190 -0.480 0.000 0.451 18 G N -1.306 107.333 108.800 -0.269 0.000 3.086 18 G HA2 0.527 4.497 3.960 0.016 0.000 0.282 18 G HA3 0.527 4.719 3.960 -0.014 -0.240 0.282 18 G C -2.609 172.375 174.900 0.141 0.000 1.343 18 G CA -0.334 44.747 45.100 -0.031 0.000 0.895 18 G HN -0.048 8.130 8.290 -0.186 0.000 0.557 19 Q N -2.809 117.081 119.800 0.149 0.000 2.039 19 Q HA 0.124 4.534 4.340 0.116 0.000 0.153 19 Q C -1.528 174.525 176.000 0.087 0.000 0.617 19 Q CA 0.195 56.082 55.803 0.139 0.000 0.885 19 Q CB 2.324 31.175 28.738 0.188 0.000 1.090 19 Q HN 0.295 8.635 8.270 0.116 0.000 0.300 20 S N -2.289 113.464 115.700 0.087 0.000 2.798 20 S HA 0.070 4.572 4.470 0.053 0.000 0.291 20 S C -2.503 172.132 174.600 0.059 0.000 0.894 20 S CA 0.017 58.253 58.200 0.060 0.000 0.838 20 S CB 1.587 64.816 63.200 0.048 0.000 1.047 20 S HN -0.420 7.955 8.310 0.109 0.000 0.482 21 N N 2.007 120.736 118.700 0.049 0.000 2.443 21 N HA 0.671 5.708 4.740 0.052 -0.266 0.295 21 N C -0.798 174.733 175.510 0.036 0.000 1.076 21 N CA -0.626 52.451 53.050 0.045 0.000 0.919 21 N CB 1.608 40.121 38.487 0.043 0.000 1.176 21 N HN 0.197 8.603 8.380 0.043 0.000 0.487 22 D N 1.421 121.841 120.400 0.033 0.000 1.478 22 D HA -0.038 4.617 4.640 0.024 0.000 0.685 22 D C -0.838 175.476 176.300 0.024 0.000 0.911 22 D CA 1.102 55.118 54.000 0.026 0.000 1.182 22 D CB 1.471 42.286 40.800 0.024 0.000 2.087 22 D HN 0.414 8.806 8.370 0.037 0.000 0.404 23 R N -0.534 119.982 120.500 0.027 0.000 2.603 23 R HA 0.281 4.635 4.340 0.024 0.000 0.280 23 R C -1.175 175.143 176.300 0.031 0.000 1.185 23 R CA -0.043 56.072 56.100 0.024 0.000 1.039 23 R CB 1.308 31.618 30.300 0.017 0.000 1.247 23 R HN -0.152 8.136 8.270 0.031 0.000 0.413 24 G N 4.309 113.130 108.800 0.035 0.000 2.357 24 G HA2 -0.366 3.624 3.960 0.050 0.000 0.282 24 G HA3 -0.366 3.620 3.960 0.044 0.000 0.282 24 G C -1.702 173.232 174.900 0.058 0.000 0.910 24 G CA 0.541 45.669 45.100 0.047 0.000 1.267 24 G HN 0.460 8.770 8.290 0.032 0.000 0.476 25 D N -2.257 118.176 120.400 0.055 0.000 2.242 25 D HA -0.020 4.651 4.640 0.051 0.000 0.153 25 D C -1.453 174.884 176.300 0.061 0.000 0.952 25 D CA 0.576 54.609 54.000 0.055 0.000 1.009 25 D CB 1.732 42.563 40.800 0.051 0.000 4.090 25 D HN -0.555 7.846 8.370 0.052 0.000 0.505 26 G N 2.133 110.982 108.800 0.081 0.000 3.675 26 G HA2 -0.165 3.967 3.960 0.111 0.000 0.206 26 G HA3 -0.165 3.868 3.960 0.078 -0.026 0.206 26 G C -1.130 173.848 174.900 0.129 0.000 1.086 26 G CA 0.297 45.457 45.100 0.100 0.000 0.894 26 G HN 0.123 8.463 8.290 0.083 0.000 0.412 27 G N 0.249 109.118 108.800 0.114 0.000 2.138 27 G HA2 -0.185 3.834 3.960 0.100 0.000 0.256 27 G HA3 -0.185 3.837 3.960 0.104 0.000 0.256 27 G C 0.407 175.424 174.900 0.195 0.000 1.141 27 G CA -0.223 44.950 45.100 0.122 0.000 0.967 27 G HN -0.228 8.117 8.290 0.091 0.000 0.435 28 I N 4.199 124.853 120.570 0.139 0.000 2.919 28 I HA -0.192 4.170 4.170 0.068 -0.151 0.303 28 I C -0.026 176.182 176.117 0.151 0.000 1.221 28 I CA -0.077 61.276 61.300 0.088 0.000 1.444 28 I CB -1.701 36.302 38.000 0.006 0.000 1.331 28 I HN 0.064 8.334 8.210 0.099 0.000 0.572 29 Y N 2.244 122.548 120.300 0.006 0.000 2.477 29 Y HA 0.292 4.839 4.550 -0.004 0.000 0.347 29 Y C -1.553 174.342 175.900 -0.008 0.000 0.981 29 Y CA -2.991 55.104 58.100 -0.007 0.000 1.033 29 Y CB 2.293 40.738 38.460 -0.025 0.000 1.245 29 Y HN 0.053 8.007 8.280 -0.544 0.000 0.455 30 I N 2.805 123.409 120.570 0.058 0.000 2.919 30 I HA -0.379 3.907 4.170 -0.048 -0.144 0.299 30 I C 1.084 177.197 176.117 -0.007 0.000 1.221 30 I CA 0.785 62.084 61.300 0.000 0.000 1.424 30 I CB 0.482 38.500 38.000 0.030 0.000 1.358 30 I HN 0.471 8.815 8.210 0.102 -0.073 0.551 31 G N 9.377 118.122 108.800 -0.092 0.000 2.440 31 G HA2 -0.228 3.661 3.960 -0.118 0.000 0.218 31 G HA3 -0.228 3.680 3.960 -0.087 0.000 0.218 31 G C -1.046 173.863 174.900 0.015 0.000 1.154 31 G CA 1.202 46.258 45.100 -0.072 0.000 0.767 31 G HN 0.971 9.116 8.290 -0.106 0.081 0.552 32 S N -4.165 111.541 115.700 0.009 0.000 2.659 32 S HA 0.004 4.490 4.470 0.027 0.000 0.272 32 S C -1.805 172.802 174.600 0.011 0.000 1.088 32 S CA -0.660 57.550 58.200 0.017 0.000 0.834 32 S CB 1.260 64.469 63.200 0.015 0.000 1.081 32 S HN -0.821 7.486 8.310 -0.004 0.000 0.461 33 I N 0.854 121.431 120.570 0.011 0.000 2.362 33 I HA 0.155 4.332 4.170 0.012 0.000 0.289 33 I C 0.196 176.319 176.117 0.010 0.000 0.994 33 I CA -0.887 60.419 61.300 0.010 0.000 1.158 33 I CB 1.306 39.311 38.000 0.008 0.000 1.315 33 I HN 0.327 8.543 8.210 0.010 0.000 0.451 34 M N 5.706 125.315 119.600 0.014 0.000 2.252 34 M HA -0.389 4.098 4.480 0.011 0.000 0.257 34 M C 0.514 176.819 176.300 0.008 0.000 1.077 34 M CA 2.304 57.611 55.300 0.013 0.000 1.066 34 M CB 0.021 32.632 32.600 0.020 0.000 1.380 34 M HN 0.087 8.387 8.290 0.017 0.000 0.412 35 K N -4.860 115.545 120.400 0.008 0.000 3.209 35 K HA -0.347 3.976 4.320 0.003 0.000 0.289 35 K C 0.136 176.739 176.600 0.004 0.000 1.191 35 K CA 0.696 56.986 56.287 0.004 0.000 0.851 35 K CB -1.070 31.432 32.500 0.002 0.000 1.242 35 K HN -0.126 8.091 8.250 0.009 0.039 0.480 36 G N -1.332 107.472 108.800 0.007 0.000 2.609 36 G HA2 -0.113 3.849 3.960 0.003 0.000 0.167 36 G HA3 -0.113 3.853 3.960 0.010 0.000 0.167 36 G C -0.387 174.515 174.900 0.003 0.000 1.668 36 G CA 0.603 45.707 45.100 0.006 0.000 0.886 36 G HN -0.052 8.206 8.290 0.011 0.038 0.378 37 G N -2.132 106.671 108.800 0.005 0.000 3.146 37 G HA2 0.095 4.053 3.960 -0.002 0.000 0.238 37 G HA3 0.095 4.055 3.960 -0.000 0.000 0.238 37 G C -1.026 173.871 174.900 -0.005 0.000 1.022 37 G CA -0.089 45.011 45.100 -0.000 0.000 0.880 37 G HN -0.225 8.071 8.290 0.010 0.000 0.533 38 A N 1.862 124.683 122.820 0.001 0.000 2.109 38 A HA 0.011 4.318 4.320 -0.022 0.000 0.220 38 A C 0.921 178.502 177.584 -0.005 0.000 1.613 38 A CA 1.716 53.750 52.037 -0.005 0.000 0.620 38 A CB 0.353 19.360 19.000 0.012 0.000 1.212 38 A HN -0.406 7.750 8.150 0.010 0.000 0.508 39 V N -0.940 118.976 119.914 0.003 0.000 2.913 39 V HA -0.294 3.825 4.120 -0.002 0.000 0.260 39 V C 1.949 178.043 176.094 -0.001 0.000 1.098 39 V CA 1.921 64.222 62.300 0.001 0.000 1.121 39 V CB -0.900 30.927 31.823 0.007 0.000 0.714 39 V HN -0.006 8.191 8.190 0.011 0.000 0.487 40 A N 0.087 122.907 122.820 0.000 0.000 1.872 40 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 40 A C 2.135 179.717 177.584 -0.004 0.000 1.187 40 A CA 2.932 54.968 52.037 -0.001 0.000 0.614 40 A CB -0.623 18.377 19.000 0.000 0.000 0.826 40 A HN -0.108 8.068 8.150 0.002 -0.025 0.442 41 A N -3.511 119.306 122.820 -0.006 0.000 2.024 41 A HA -0.296 4.020 4.320 -0.006 0.000 0.220 41 A C 1.268 178.847 177.584 -0.008 0.000 1.164 41 A CA 2.376 54.408 52.037 -0.008 0.000 0.643 41 A CB -1.054 17.939 19.000 -0.012 0.000 0.806 41 A HN -0.298 7.738 8.150 -0.006 0.110 0.451 42 D N -2.540 117.855 120.400 -0.008 0.000 2.097 42 D HA -0.199 4.435 4.640 -0.009 0.000 0.195 42 D C 0.481 176.777 176.300 -0.007 0.000 0.989 42 D CA 2.089 56.084 54.000 -0.008 0.000 0.827 42 D CB 0.829 41.625 40.800 -0.007 0.000 0.966 42 D HN -0.433 7.794 8.370 -0.008 0.138 0.456 43 G N -2.668 106.128 108.800 -0.006 0.000 2.600 43 G HA2 0.056 4.013 3.960 -0.005 0.000 0.103 43 G HA3 0.056 4.012 3.960 -0.006 0.000 0.103 43 G C -2.326 172.570 174.900 -0.006 0.000 1.090 43 G CA -0.045 45.052 45.100 -0.006 0.000 1.090 43 G HN -0.603 7.604 8.290 -0.005 0.080 0.500 44 R N 0.183 120.679 120.500 -0.008 0.000 3.026 44 R HA 0.329 4.665 4.340 -0.007 0.000 0.317 44 R C -0.191 176.101 176.300 -0.014 0.000 1.278 44 R CA -1.206 54.889 56.100 -0.009 0.000 1.407 44 R CB -0.437 29.858 30.300 -0.009 0.000 1.368 44 R HN 0.170 8.435 8.270 -0.008 0.000 0.612 45 I N 0.718 121.281 120.570 -0.012 0.000 3.279 45 I HA -0.323 3.836 4.170 -0.018 0.000 0.294 45 I C -0.928 175.177 176.117 -0.020 0.000 1.263 45 I CA 0.965 62.257 61.300 -0.014 0.000 1.389 45 I CB 0.228 38.224 38.000 -0.006 0.000 1.329 45 I HN 0.165 8.370 8.210 -0.008 0.000 0.594 46 E N 1.094 121.278 120.200 -0.027 0.000 2.359 46 E HA 0.343 4.674 4.350 -0.032 0.000 0.266 46 E C -1.249 175.345 176.600 -0.011 0.000 0.920 46 E CA -2.481 53.896 56.400 -0.039 0.000 0.788 46 E CB 2.099 31.746 29.700 -0.088 0.000 1.279 46 E HN -0.046 8.299 8.360 -0.026 0.000 0.438 47 P HA 0.076 4.657 4.420 0.097 -0.103 0.218 47 P C 0.259 177.662 177.300 0.172 0.000 1.152 47 P CA 1.098 64.258 63.100 0.100 0.000 0.826 47 P CB 0.806 32.580 31.700 0.123 0.000 0.790 48 G N -3.048 105.731 108.800 -0.035 0.000 3.210 48 G HA2 -0.155 3.672 3.960 -0.222 0.000 0.220 48 G HA3 -0.155 3.579 3.960 -0.375 0.000 0.220 48 G C -0.355 174.469 174.900 -0.127 0.000 1.200 48 G CA -0.023 44.961 45.100 -0.193 0.000 0.834 48 G HN 0.183 8.408 8.290 -0.109 0.000 0.524 49 D N 1.308 121.686 120.400 -0.038 0.000 2.221 49 D HA -0.290 4.305 4.640 -0.074 0.000 0.204 49 D C -0.163 176.137 176.300 -0.000 0.000 0.982 49 D CA 1.575 55.555 54.000 -0.033 0.000 0.857 49 D CB 0.544 41.340 40.800 -0.007 0.000 0.934 49 D HN -0.767 7.406 8.370 0.004 0.200 0.475 50 M N -6.097 113.539 119.600 0.061 0.000 2.575 50 M HA -0.379 4.316 4.480 0.163 -0.116 0.212 50 M C -1.971 174.368 176.300 0.065 0.000 0.479 50 M CA 0.374 55.726 55.300 0.086 0.000 0.603 50 M CB -1.277 31.347 32.600 0.041 0.000 2.193 50 M HN -0.798 7.544 8.290 0.116 0.018 0.810 51 L N 0.881 122.143 121.223 0.065 0.000 2.375 51 L HA 0.158 4.698 4.340 0.031 -0.181 0.276 51 L C -1.760 175.144 176.870 0.056 0.000 1.162 51 L CA -0.321 54.545 54.840 0.043 0.000 0.991 51 L CB -1.567 40.511 42.059 0.032 0.000 1.315 51 L HN 0.219 8.497 8.230 0.081 0.000 0.431 52 L N 0.492 121.753 121.223 0.063 0.000 3.259 52 L HA 0.470 4.881 4.340 0.118 0.000 0.292 52 L C -1.199 175.736 176.870 0.110 0.000 1.219 52 L CA -0.719 54.184 54.840 0.104 0.000 1.035 52 L CB 1.088 43.210 42.059 0.105 0.000 1.424 52 L HN -0.433 7.826 8.230 0.048 0.000 0.603 53 Q N -3.054 116.751 119.800 0.008 0.000 2.423 53 Q HA 0.396 4.571 4.340 -0.275 0.000 0.278 53 Q C -2.303 173.616 176.000 -0.134 0.000 1.097 53 Q CA -2.045 53.676 55.803 -0.138 0.000 0.809 53 Q CB 4.218 32.877 28.738 -0.131 0.000 1.391 53 Q HN -0.314 7.962 8.270 0.010 0.000 0.428 54 V N 0.496 120.264 119.914 -0.242 0.000 3.049 54 V HA 0.146 4.297 4.120 -0.086 -0.083 0.309 54 V C 0.092 176.093 176.094 -0.155 0.000 1.148 54 V CA -1.857 60.356 62.300 -0.144 0.000 0.990 54 V CB 4.234 36.008 31.823 -0.083 0.000 1.039 54 V HN -0.132 7.798 8.190 -0.434 0.000 0.430 55 N N 5.040 123.687 118.700 -0.089 0.000 1.165 55 N HA -0.423 4.287 4.740 -0.051 0.000 0.104 55 N C -1.238 174.218 175.510 -0.091 0.000 0.736 55 N CA 2.845 55.852 53.050 -0.073 0.000 0.825 55 N CB -0.332 38.117 38.487 -0.062 0.000 1.022 55 N HN 0.553 8.732 8.380 -0.062 0.164 0.678 56 D N 1.119 121.471 120.400 -0.081 0.000 2.363 56 D HA -0.070 4.529 4.640 -0.068 0.000 0.226 56 D C 0.185 176.414 176.300 -0.118 0.000 1.020 56 D CA 0.586 54.539 54.000 -0.078 0.000 0.892 56 D CB 0.080 40.849 40.800 -0.052 0.000 0.900 56 D HN 0.155 8.485 8.370 -0.067 0.000 0.531 57 V N -0.382 119.419 119.914 -0.189 0.000 2.834 57 V HA -0.094 3.887 4.120 -0.231 0.000 0.301 57 V C -1.567 174.296 176.094 -0.386 0.000 1.066 57 V CA 0.381 62.485 62.300 -0.326 0.000 1.052 57 V CB 1.220 32.744 31.823 -0.498 0.000 1.021 57 V HN -0.158 7.745 8.190 -0.183 0.178 0.480 58 N N 2.411 120.873 118.700 -0.397 0.000 2.701 58 N HA 0.143 4.712 4.740 -0.285 0.000 0.258 58 N C -0.986 174.450 175.510 -0.124 0.000 1.262 58 N CA -0.183 52.715 53.050 -0.252 0.000 0.780 58 N CB 1.314 39.739 38.487 -0.103 0.000 1.380 58 N HN 0.047 8.215 8.380 -0.353 0.000 0.548 59 F N 4.694 124.647 119.950 0.005 0.000 2.727 59 F HA 0.013 4.542 4.527 0.003 0.000 0.349 59 F C -0.028 175.777 175.800 0.008 0.000 1.172 59 F CA -2.375 55.627 58.000 0.004 0.000 1.355 59 F CB -2.693 36.308 39.000 0.000 0.000 1.546 59 F HN 0.388 8.450 8.300 -0.397 0.000 0.596 60 E N 1.686 121.973 120.200 0.144 0.000 2.001 60 E HA -0.351 4.056 4.350 0.094 0.000 0.193 60 E C 1.504 178.158 176.600 0.090 0.000 0.994 60 E CA 2.943 59.400 56.400 0.095 0.000 0.815 60 E CB -0.521 29.213 29.700 0.057 0.000 0.770 60 E HN -0.024 8.307 8.360 0.103 0.091 0.453 61 N N -1.729 117.019 118.700 0.080 0.000 2.247 61 N HA -0.203 4.567 4.740 0.050 0.000 0.189 61 N C 0.722 176.267 175.510 0.058 0.000 1.009 61 N CA 1.718 54.805 53.050 0.061 0.000 0.872 61 N CB -0.120 38.400 38.487 0.055 0.000 0.980 61 N HN 0.243 8.671 8.380 0.080 0.000 0.436 62 M N -2.612 117.038 119.600 0.082 0.000 2.334 62 M HA -0.233 4.256 4.480 0.014 0.000 0.265 62 M C 0.100 176.419 176.300 0.031 0.000 1.085 62 M CA 2.358 57.684 55.300 0.044 0.000 1.093 62 M CB 0.625 33.254 32.600 0.049 0.000 1.237 62 M HN -0.441 7.790 8.290 0.128 0.136 0.457 63 S N -3.195 112.536 115.700 0.051 0.000 3.410 63 S HA -0.311 4.184 4.470 0.043 0.000 0.369 63 S C -0.682 173.924 174.600 0.009 0.000 0.961 63 S CA 0.910 59.133 58.200 0.039 0.000 1.248 63 S CB -0.748 62.483 63.200 0.053 0.000 0.914 63 S HN -0.332 8.031 8.310 0.089 0.000 0.497 64 N N 1.423 120.114 118.700 -0.016 0.000 2.322 64 N HA 0.050 4.779 4.740 -0.017 0.000 0.216 64 N C -0.351 175.138 175.510 -0.035 0.000 1.144 64 N CA 0.250 53.283 53.050 -0.029 0.000 0.830 64 N CB 0.276 38.733 38.487 -0.050 0.000 1.034 64 N HN 0.115 8.491 8.380 -0.027 -0.012 0.484 65 D N -5.452 114.928 120.400 -0.034 0.000 2.860 65 D HA -0.317 4.280 4.640 -0.072 0.000 0.229 65 D C -1.493 174.769 176.300 -0.063 0.000 1.169 65 D CA 1.902 55.869 54.000 -0.056 0.000 0.737 65 D CB -1.251 39.521 40.800 -0.046 0.000 1.080 65 D HN 0.280 8.534 8.370 -0.021 0.103 0.424 66 D N -5.734 114.629 120.400 -0.061 0.000 2.936 66 D HA 0.007 4.609 4.640 -0.063 0.000 0.297 66 D C -0.266 175.986 176.300 -0.079 0.000 1.677 66 D CA 0.042 54.003 54.000 -0.064 0.000 0.821 66 D CB 0.749 41.514 40.800 -0.058 0.000 1.358 66 D HN -0.297 8.001 8.370 -0.058 0.038 0.448 67 A N 0.548 123.322 122.820 -0.077 0.000 2.131 67 A HA -0.190 4.015 4.320 -0.191 0.000 0.220 67 A C 1.555 179.081 177.584 -0.097 0.000 1.158 67 A CA 2.598 54.565 52.037 -0.116 0.000 0.665 67 A CB -0.250 18.727 19.000 -0.039 0.000 0.795 67 A HN 0.274 8.390 8.150 -0.057 0.000 0.460 68 V N 0.284 120.164 119.914 -0.056 0.000 2.332 68 V HA -0.425 3.687 4.120 -0.014 0.000 0.248 68 V C 1.858 177.920 176.094 -0.054 0.000 1.055 68 V CA 2.490 64.768 62.300 -0.038 0.000 1.038 68 V CB -0.629 31.174 31.823 -0.032 0.000 0.651 68 V HN -0.156 7.949 8.190 -0.054 0.052 0.450 69 R N -0.537 119.921 120.500 -0.071 0.000 2.244 69 R HA -0.349 3.958 4.340 -0.055 0.000 0.252 69 R C 1.186 177.435 176.300 -0.085 0.000 1.177 69 R CA 3.098 59.155 56.100 -0.073 0.000 1.004 69 R CB -0.191 30.062 30.300 -0.079 0.000 0.873 69 R HN -0.298 7.829 8.270 -0.073 0.099 0.469 70 V N -2.286 117.556 119.914 -0.119 0.000 2.911 70 V HA -0.096 3.967 4.120 -0.096 0.000 0.237 70 V C 1.687 177.755 176.094 -0.043 0.000 1.156 70 V CA 1.656 63.877 62.300 -0.131 0.000 1.180 70 V CB 1.153 32.795 31.823 -0.302 0.000 0.932 70 V HN -0.235 7.696 8.190 -0.137 0.177 0.483 71 L N 2.147 123.363 121.223 -0.012 0.000 2.043 71 L HA -0.362 4.086 4.340 0.181 0.000 0.212 71 L C 1.913 178.805 176.870 0.038 0.000 1.075 71 L CA 3.871 58.762 54.840 0.086 0.000 0.752 71 L CB -0.228 41.891 42.059 0.101 0.000 0.891 71 L HN 0.733 8.767 8.230 -0.061 0.160 0.432 72 R N -1.437 119.063 120.500 -0.000 0.000 2.241 72 R HA -0.302 4.030 4.340 -0.014 0.000 0.224 72 R C 1.735 178.021 176.300 -0.023 0.000 1.101 72 R CA 2.223 58.312 56.100 -0.018 0.000 0.995 72 R CB -0.360 29.922 30.300 -0.030 0.000 0.870 72 R HN 0.729 8.859 8.270 -0.014 0.131 0.463 73 E N -0.562 119.630 120.200 -0.014 0.000 2.358 73 E HA -0.166 4.169 4.350 -0.026 0.000 0.195 73 E C 1.535 178.138 176.600 0.005 0.000 1.010 73 E CA 2.086 58.478 56.400 -0.013 0.000 0.856 73 E CB -0.137 29.554 29.700 -0.016 0.000 0.795 73 E HN 0.344 8.482 8.360 -0.011 0.216 0.504 74 I N 0.280 120.866 120.570 0.026 0.000 2.209 74 I HA -0.135 4.315 4.170 0.041 -0.256 0.220 74 I C 2.456 178.582 176.117 0.015 0.000 1.056 74 I CA 2.441 63.763 61.300 0.037 0.000 1.354 74 I CB -0.353 37.686 38.000 0.066 0.000 1.145 74 I HN -0.149 7.909 8.210 0.035 0.173 0.396 75 V N -2.974 116.947 119.914 0.012 0.000 2.357 75 V HA -0.558 3.572 4.120 0.017 0.000 0.257 75 V C 2.239 178.321 176.094 -0.020 0.000 1.082 75 V CA 3.583 65.885 62.300 0.003 0.000 1.078 75 V CB -1.326 30.496 31.823 -0.000 0.000 0.663 75 V HN 0.017 8.219 8.190 0.021 0.000 0.455 76 S N -0.641 115.035 115.700 -0.039 0.000 2.354 76 S HA -0.357 4.051 4.470 -0.103 0.000 0.219 76 S C 0.493 175.071 174.600 -0.037 0.000 1.035 76 S CA 2.630 60.792 58.200 -0.064 0.000 1.037 76 S CB 0.368 63.529 63.200 -0.065 0.000 0.956 76 S HN -0.522 7.757 8.310 -0.031 0.012 0.428 77 Q N -2.881 116.908 119.800 -0.017 0.000 3.096 77 Q HA 0.257 4.595 4.340 -0.003 0.000 0.247 77 Q C -1.123 174.881 176.000 0.007 0.000 1.098 77 Q CA -0.913 54.887 55.803 -0.005 0.000 0.536 77 Q CB 1.797 30.530 28.738 -0.008 0.000 4.614 77 Q HN -0.289 7.860 8.270 -0.013 0.113 0.294 78 T N -2.452 112.107 114.554 0.009 0.000 2.779 78 T HA -0.227 4.132 4.350 0.014 0.000 0.348 78 T C -0.333 174.382 174.700 0.024 0.000 1.090 78 T CA 0.922 63.032 62.100 0.016 0.000 1.111 78 T CB 0.511 69.388 68.868 0.015 0.000 1.026 78 T HN -0.072 8.171 8.240 0.006 0.000 0.547 79 G N -1.876 106.940 108.800 0.026 0.000 3.355 79 G HA2 -0.177 3.803 3.960 0.033 0.000 0.686 79 G HA3 -0.177 3.810 3.960 0.046 0.000 0.686 79 G C -2.592 172.321 174.900 0.022 0.000 1.097 79 G CA -0.982 44.138 45.100 0.032 0.000 0.881 79 G HN 0.038 8.341 8.290 0.021 0.000 0.550 80 P HA 0.119 4.545 4.420 0.010 0.000 0.278 80 P C -1.234 176.069 177.300 0.004 0.000 1.238 80 P CA -0.858 62.246 63.100 0.006 0.000 0.794 80 P CB 1.102 32.801 31.700 -0.001 0.000 0.955 81 I N 0.587 121.162 120.570 0.008 0.000 2.519 81 I HA -0.004 4.171 4.170 0.009 0.000 0.287 81 I C 0.018 176.133 176.117 -0.003 0.000 1.047 81 I CA 0.473 61.777 61.300 0.007 0.000 1.381 81 I CB 0.835 38.845 38.000 0.016 0.000 1.417 81 I HN -0.114 8.102 8.210 0.010 0.000 0.540 82 S N 2.098 117.793 115.700 -0.008 0.000 4.608 82 S HA 0.038 4.502 4.470 -0.011 0.000 0.044 82 S C -1.544 173.042 174.600 -0.024 0.000 0.861 82 S CA -0.230 57.961 58.200 -0.016 0.000 0.880 82 S CB 0.041 63.228 63.200 -0.022 0.000 0.479 82 S HN 0.113 8.420 8.310 -0.005 0.000 0.793 83 L N -0.240 120.974 121.223 -0.014 0.000 2.654 83 L HA -0.302 4.114 4.340 -0.020 -0.088 0.309 83 L C -0.109 176.747 176.870 -0.023 0.000 1.267 83 L CA 1.690 56.521 54.840 -0.015 0.000 0.866 83 L CB -0.266 41.793 42.059 -0.000 0.000 1.108 83 L HN -0.033 8.194 8.230 -0.006 0.000 0.516 84 T N 3.182 117.718 114.554 -0.030 0.000 2.916 84 T HA 0.405 4.791 4.350 -0.022 -0.050 0.305 84 T C -2.323 172.366 174.700 -0.017 0.000 1.119 84 T CA 0.171 62.253 62.100 -0.031 0.000 1.008 84 T CB 2.712 71.549 68.868 -0.053 0.000 1.129 84 T HN 0.900 9.022 8.240 -0.031 0.099 0.480 85 V N -2.849 117.059 119.914 -0.010 0.000 2.962 85 V HA 0.965 5.263 4.120 0.010 -0.171 0.313 85 V C -1.376 174.719 176.094 0.003 0.000 1.099 85 V CA -3.195 59.107 62.300 0.003 0.000 0.971 85 V CB 4.252 36.079 31.823 0.006 0.000 1.028 85 V HN 0.042 8.428 8.190 -0.012 -0.203 0.430 86 A N 3.083 125.911 122.820 0.013 0.000 2.929 86 A HA 0.114 4.440 4.320 0.009 0.000 0.279 86 A C -0.833 176.761 177.584 0.017 0.000 1.418 86 A CA -0.498 51.548 52.037 0.016 0.000 1.035 86 A CB -1.510 17.505 19.000 0.025 0.000 1.047 86 A HN 0.197 8.360 8.150 0.023 0.000 0.609 87 K N -1.705 118.701 120.400 0.009 0.000 0.975 87 K HA -0.383 3.937 4.320 -0.001 0.000 0.771 87 K C -1.997 174.603 176.600 -0.000 0.000 2.087 87 K CA 0.928 57.219 56.287 0.008 0.000 1.461 87 K CB -0.010 32.503 32.500 0.021 0.000 2.591 87 K HN -0.690 7.467 8.250 0.005 0.096 0.353 88 A N 0.810 123.623 122.820 -0.012 0.000 2.483 88 A HA 0.257 4.581 4.320 0.008 0.000 0.315 88 A C -2.012 175.517 177.584 -0.092 0.000 1.027 88 A CA -0.600 51.397 52.037 -0.066 0.000 0.996 88 A CB 1.175 20.080 19.000 -0.158 0.000 1.288 88 A HN -0.029 8.120 8.150 -0.001 0.000 0.371 89 W N 2.573 123.860 121.300 -0.023 0.000 2.761 89 W HA -0.208 4.442 4.660 -0.015 0.000 0.375 89 W C -2.112 174.393 176.519 -0.023 0.000 1.271 89 W CA -0.608 56.725 57.345 -0.021 0.000 1.281 89 W CB -1.233 28.213 29.460 -0.023 0.000 1.373 89 W HN 0.156 8.522 8.180 0.311 0.000 0.587 90 D N 2.665 123.037 120.400 -0.046 0.000 2.671 90 D HA 0.227 4.652 4.640 -0.358 0.000 0.232 90 D C -2.090 174.211 176.300 0.002 0.000 1.114 90 D CA -2.989 50.917 54.000 -0.157 0.000 0.858 90 D CB 0.684 41.379 40.800 -0.176 0.000 1.544 90 D HN -0.721 7.679 8.370 0.050 0.000 0.471 91 P HA 0.165 4.626 4.420 0.067 0.000 0.273 91 P C -1.276 176.031 177.300 0.012 0.000 1.428 91 P CA -0.204 62.918 63.100 0.036 0.000 0.995 91 P CB -0.032 31.692 31.700 0.040 0.000 1.286 92 T N 6.708 121.274 114.554 0.020 0.000 3.141 92 T HA 0.295 4.648 4.350 0.004 0.000 0.377 92 T C -1.954 172.755 174.700 0.016 0.000 1.258 92 T CA -2.164 59.942 62.100 0.010 0.000 1.263 92 T CB 0.557 69.427 68.868 0.003 0.000 1.066 92 T HN -0.196 8.065 8.240 0.035 0.000 0.546 93 P HA 0.225 4.655 4.420 0.017 0.000 0.244 93 P C -1.247 176.059 177.300 0.010 0.000 1.769 93 P CA -0.542 62.567 63.100 0.015 0.000 1.102 93 P CB -0.914 30.795 31.700 0.015 0.000 1.937 94 R N 0.193 120.699 120.500 0.010 0.000 3.013 94 R HA -0.419 3.925 4.340 0.007 0.000 0.232 94 R C -0.558 175.745 176.300 0.005 0.000 0.854 94 R CA 0.587 56.691 56.100 0.007 0.000 0.580 94 R CB -2.377 27.927 30.300 0.007 0.000 1.030 94 R HN -0.135 8.110 8.270 0.012 0.032 0.489 95 S N 0.000 115.702 115.700 0.004 0.000 2.498 95 S HA 0.000 4.506 4.470 0.003 -0.034 0.327 95 S CA 0.000 58.201 58.200 0.002 0.000 1.107 95 S CB 0.000 63.200 63.200 0.000 0.000 0.593 95 S HN 0.000 8.321 8.310 0.004 -0.009 0.517