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 1y7q_1_B DATA FIRST_RESID 35 DATA SEQUENCE GSKNCPDPEL CRQSFRRFCY QEVSGPQEAL SQLRQLCRQW LQPELHTKEQ DATA SEQUENCE ILELLVMEQF LTILPEEIQA RVRHRCLMSS KEIVTLVEDF HRASKKPK 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 35 G C 0.000 174.901 174.900 0.002 0.000 0.946 35 G CA 0.000 45.101 45.100 0.002 0.000 0.502 36 S N 2.054 117.755 115.700 0.003 0.000 2.512 36 S HA 0.347 4.819 4.470 0.003 0.000 0.291 36 S C -0.466 174.136 174.600 0.004 0.000 1.151 36 S CA -0.965 57.237 58.200 0.004 0.000 1.120 36 S CB 0.564 63.767 63.200 0.004 0.000 1.029 36 S HN -0.042 8.270 8.310 0.003 0.000 0.485 37 K N 3.807 124.210 120.400 0.004 0.000 2.117 37 K HA 0.164 4.487 4.320 0.005 0.000 0.240 37 K C 0.272 176.875 176.600 0.006 0.000 1.031 37 K CA -0.128 56.162 56.287 0.005 0.000 0.909 37 K CB 1.077 33.580 32.500 0.005 0.000 1.097 37 K HN 0.268 8.520 8.250 0.004 0.000 0.492 38 N N -0.543 118.161 118.700 0.007 0.000 2.594 38 N HA 0.038 4.783 4.740 0.009 0.000 0.237 38 N C -1.014 174.502 175.510 0.010 0.000 1.057 38 N CA 0.440 53.495 53.050 0.009 0.000 0.883 38 N CB 0.723 39.215 38.487 0.010 0.000 1.538 38 N HN 0.196 8.581 8.380 0.007 0.000 0.451 39 C N 1.635 120.941 119.300 0.009 0.000 2.735 39 C HA -0.184 4.281 4.460 0.009 0.000 0.256 39 C C -2.200 172.798 174.990 0.012 0.000 1.159 39 C CA -0.699 58.324 59.018 0.010 0.000 2.626 39 C CB -0.310 27.436 27.740 0.009 0.000 1.597 39 C HN 0.012 8.246 8.230 0.008 0.000 0.412 40 P HA 0.052 4.483 4.420 0.018 0.000 0.282 40 P C -1.631 175.679 177.300 0.016 0.000 1.274 40 P CA 0.499 63.608 63.100 0.016 0.000 0.770 40 P CB 0.232 31.942 31.700 0.016 0.000 0.867 41 D N 3.362 123.774 120.400 0.020 0.000 2.491 41 D HA 0.167 4.817 4.640 0.016 0.000 0.232 41 D C -1.242 175.073 176.300 0.025 0.000 1.334 41 D CA -2.125 51.887 54.000 0.019 0.000 0.909 41 D CB 0.048 40.858 40.800 0.017 0.000 1.513 41 D HN -0.283 8.100 8.370 0.022 0.000 0.514 42 P HA -0.000 4.446 4.420 0.044 0.000 0.212 42 P C -0.076 177.246 177.300 0.036 0.000 1.179 42 P CA 0.804 63.927 63.100 0.038 0.000 0.898 42 P CB 0.843 32.567 31.700 0.041 0.000 0.775 43 E N -4.569 115.639 120.200 0.014 0.000 4.071 43 E HA 0.167 4.503 4.350 -0.022 0.000 0.230 43 E C -1.001 175.566 176.600 -0.056 0.000 1.138 43 E CA -0.072 56.313 56.400 -0.025 0.000 1.388 43 E CB 1.010 30.698 29.700 -0.020 0.000 1.220 43 E HN -0.047 8.320 8.360 0.012 0.000 0.404 44 L N -0.592 120.613 121.223 -0.029 0.000 2.034 44 L HA -0.046 4.279 4.340 -0.025 0.000 0.203 44 L C 0.424 177.277 176.870 -0.029 0.000 1.074 44 L CA 3.320 58.146 54.840 -0.022 0.000 0.748 44 L CB 0.200 42.258 42.059 -0.003 0.000 0.905 44 L HN 0.039 8.262 8.230 -0.012 0.000 0.439 45 C N -1.855 117.432 119.300 -0.021 0.000 2.401 45 C HA -0.296 4.180 4.460 0.027 0.000 0.286 45 C C 2.356 177.323 174.990 -0.037 0.000 1.332 45 C CA 3.307 62.322 59.018 -0.004 0.000 1.795 45 C CB -1.330 26.411 27.740 0.001 0.000 1.922 45 C HN 0.182 8.403 8.230 -0.015 0.000 0.520 46 R N -0.041 120.362 120.500 -0.162 0.000 2.052 46 R HA -0.193 3.862 4.340 -0.475 0.000 0.226 46 R C 1.590 177.773 176.300 -0.195 0.000 1.145 46 R CA 2.839 58.696 56.100 -0.405 0.000 0.952 46 R CB -0.702 29.143 30.300 -0.758 0.000 0.847 46 R HN -0.345 7.769 8.270 -0.146 0.069 0.431 47 Q N -2.709 116.996 119.800 -0.159 0.000 2.439 47 Q HA -0.235 4.038 4.340 -0.111 0.000 0.211 47 Q C 0.849 176.831 176.000 -0.030 0.000 0.978 47 Q CA 2.414 58.164 55.803 -0.088 0.000 0.897 47 Q CB -0.417 28.282 28.738 -0.065 0.000 0.956 47 Q HN -0.244 7.931 8.270 -0.158 0.000 0.483 48 S N -2.388 113.318 115.700 0.010 0.000 2.412 48 S HA -0.101 4.377 4.470 0.012 0.000 0.223 48 S C 1.649 176.303 174.600 0.091 0.000 1.048 48 S CA 2.252 60.477 58.200 0.042 0.000 0.954 48 S CB 0.503 63.735 63.200 0.053 0.000 0.840 48 S HN -0.205 8.007 8.310 0.003 0.100 0.503 49 F N 3.208 123.135 119.950 -0.038 0.000 2.161 49 F HA -0.293 4.305 4.527 0.119 0.000 0.300 49 F C -0.285 175.537 175.800 0.036 0.000 1.089 49 F CA 0.978 58.994 58.000 0.026 0.000 1.282 49 F CB 0.476 39.462 39.000 -0.024 0.000 1.010 49 F HN -0.506 7.773 8.300 0.266 0.182 0.485 50 R N 1.586 121.844 120.500 -0.402 0.000 3.588 50 R HA -0.361 3.356 4.340 -1.038 0.000 0.321 50 R C -0.721 175.337 176.300 -0.403 0.000 0.664 50 R CA 1.505 57.274 56.100 -0.551 0.000 1.038 50 R CB -0.683 29.523 30.300 -0.157 0.000 0.907 50 R HN -0.471 7.891 8.270 0.158 0.003 0.358 51 R N 2.891 123.094 120.500 -0.496 0.000 3.155 51 R HA -0.178 4.043 4.340 -0.198 0.000 0.267 51 R C -0.725 175.493 176.300 -0.136 0.000 1.078 51 R CA 0.384 56.346 56.100 -0.230 0.000 0.712 51 R CB -1.335 28.877 30.300 -0.148 0.000 1.287 51 R HN -0.069 7.720 8.270 -0.802 0.000 0.395 52 F N 1.424 121.217 119.950 -0.262 0.000 2.176 52 F HA -0.383 4.088 4.527 -0.093 0.000 0.301 52 F C 0.724 176.499 175.800 -0.042 0.000 1.071 52 F CA 3.029 60.964 58.000 -0.108 0.000 1.289 52 F CB 0.496 39.473 39.000 -0.038 0.000 1.028 52 F HN -0.041 8.177 8.300 -0.137 0.000 0.494 53 C N -3.978 115.190 119.300 -0.220 0.000 0.589 53 C HA -0.269 4.130 4.460 -0.102 0.000 0.086 53 C C -0.624 174.229 174.990 -0.228 0.000 0.223 53 C CA -0.291 58.569 59.018 -0.263 0.000 1.050 53 C CB 0.207 27.739 27.740 -0.348 0.000 3.110 53 C HN -0.620 7.593 8.230 -0.001 0.016 1.070 54 Y N 6.664 126.894 120.300 -0.115 0.000 1.993 54 Y HA -0.327 4.284 4.550 0.103 0.000 0.267 54 Y C 1.093 176.957 175.900 -0.060 0.000 1.155 54 Y CA 2.584 60.676 58.100 -0.013 0.000 1.105 54 Y CB 0.462 38.919 38.460 -0.006 0.000 0.960 54 Y HN 0.266 8.653 8.280 0.177 0.000 0.486 55 Q N -3.291 116.471 119.800 -0.063 0.000 2.370 55 Q HA -0.256 4.025 4.340 -0.098 0.000 0.266 55 Q C -1.567 174.294 176.000 -0.231 0.000 1.094 55 Q CA 0.735 56.445 55.803 -0.155 0.000 0.972 55 Q CB -0.721 27.896 28.738 -0.202 0.000 1.413 55 Q HN 0.136 8.446 8.270 0.067 0.000 0.536 56 E N -4.334 115.564 120.200 -0.503 0.000 2.497 56 E HA -0.339 3.442 4.350 -0.947 0.000 0.223 56 E C -0.090 176.375 176.600 -0.226 0.000 1.892 56 E CA 0.989 57.066 56.400 -0.538 0.000 0.805 56 E CB -0.597 28.893 29.700 -0.349 0.000 0.957 56 E HN -0.103 7.742 8.360 -0.800 0.036 0.326 57 V N 1.402 121.234 119.914 -0.136 0.000 2.743 57 V HA 0.058 4.203 4.120 0.043 0.000 0.356 57 V C -0.308 175.778 176.094 -0.014 0.000 1.594 57 V CA -0.766 61.547 62.300 0.022 0.000 1.652 57 V CB -2.597 29.326 31.823 0.168 0.000 1.389 57 V HN 0.616 8.692 8.190 -0.190 0.000 0.514 58 S N -0.089 115.581 115.700 -0.049 0.000 1.762 58 S HA -0.307 4.143 4.470 -0.034 0.000 0.244 58 S C -1.034 173.542 174.600 -0.040 0.000 0.965 58 S CA 1.691 59.871 58.200 -0.033 0.000 1.348 58 S CB -0.390 62.804 63.200 -0.009 0.000 1.653 58 S HN 0.173 8.548 8.310 -0.079 -0.112 0.536 59 G N -2.194 106.574 108.800 -0.052 0.000 2.554 59 G HA2 0.338 4.277 3.960 -0.035 0.000 0.306 59 G HA3 0.338 4.508 3.960 -0.002 -0.211 0.306 59 G C -3.253 171.636 174.900 -0.019 0.000 1.320 59 G CA -0.574 44.508 45.100 -0.030 0.000 0.800 59 G HN -0.522 7.624 8.290 -0.061 0.108 0.481 60 P HA 0.018 4.606 4.420 0.280 0.000 0.211 60 P C 1.512 178.903 177.300 0.151 0.000 1.191 60 P CA 1.526 64.730 63.100 0.173 0.000 0.909 60 P CB 0.565 32.364 31.700 0.166 0.000 0.770 61 Q N -0.965 118.893 119.800 0.096 0.000 2.217 61 Q HA -0.350 4.040 4.340 0.084 0.000 0.209 61 Q C 1.778 177.818 176.000 0.066 0.000 0.988 61 Q CA 3.634 59.482 55.803 0.075 0.000 0.878 61 Q CB -1.340 27.427 28.738 0.048 0.000 0.909 61 Q HN 0.456 8.774 8.270 0.079 0.000 0.424 62 E N -0.330 119.903 120.200 0.056 0.000 2.209 62 E HA -0.319 4.043 4.350 0.020 0.000 0.196 62 E C 1.716 178.347 176.600 0.052 0.000 0.993 62 E CA 2.697 59.119 56.400 0.037 0.000 0.819 62 E CB -1.012 28.701 29.700 0.022 0.000 0.745 62 E HN 0.304 8.671 8.360 0.052 0.025 0.477 63 A N -0.219 122.676 122.820 0.126 0.000 1.849 63 A HA -0.328 4.141 4.320 0.248 0.000 0.217 63 A C 1.658 179.296 177.584 0.090 0.000 1.202 63 A CA 3.568 55.723 52.037 0.197 0.000 0.629 63 A CB -0.604 18.601 19.000 0.341 0.000 0.834 63 A HN 0.743 8.816 8.150 0.151 0.167 0.447 64 L N -2.137 119.141 121.223 0.092 0.000 2.013 64 L HA -0.494 3.903 4.340 0.094 0.000 0.212 64 L C 2.400 179.279 176.870 0.016 0.000 1.073 64 L CA 3.136 58.016 54.840 0.067 0.000 0.753 64 L CB -0.596 41.503 42.059 0.066 0.000 0.890 64 L HN -0.509 7.787 8.230 0.110 0.000 0.432 65 S N -0.910 114.789 115.700 -0.002 0.000 2.393 65 S HA -0.555 3.906 4.470 -0.016 0.000 0.235 65 S C 2.479 177.027 174.600 -0.087 0.000 1.061 65 S CA 3.764 61.945 58.200 -0.032 0.000 1.129 65 S CB -0.286 62.897 63.200 -0.028 0.000 1.011 65 S HN -0.387 7.875 8.310 0.017 0.058 0.436 66 Q N 0.268 119.951 119.800 -0.195 0.000 2.020 66 Q HA -0.259 3.912 4.340 -0.282 0.000 0.202 66 Q C 2.869 178.738 176.000 -0.218 0.000 0.982 66 Q CA 3.098 58.671 55.803 -0.384 0.000 0.838 66 Q CB -0.008 28.078 28.738 -1.087 0.000 0.899 66 Q HN -0.620 7.535 8.270 -0.191 0.000 0.423 67 L N -1.081 120.080 121.223 -0.103 0.000 1.943 67 L HA -0.458 4.110 4.340 0.379 0.000 0.215 67 L C 2.036 178.969 176.870 0.104 0.000 1.074 67 L CA 3.582 58.533 54.840 0.185 0.000 0.759 67 L CB -0.805 41.437 42.059 0.305 0.000 0.888 67 L HN -0.166 7.983 8.230 -0.135 0.000 0.433 68 R N -1.678 118.860 120.500 0.063 0.000 2.228 68 R HA -0.501 3.859 4.340 0.032 0.000 0.264 68 R C 2.418 178.716 176.300 -0.003 0.000 1.179 68 R CA 3.762 59.877 56.100 0.025 0.000 0.998 68 R CB -0.497 29.811 30.300 0.014 0.000 0.885 68 R HN 0.446 8.642 8.270 0.065 0.113 0.466 69 Q N -1.927 117.864 119.800 -0.014 0.000 2.016 69 Q HA -0.235 4.094 4.340 -0.018 0.000 0.200 69 Q C 2.518 178.507 176.000 -0.019 0.000 0.978 69 Q CA 3.284 59.073 55.803 -0.022 0.000 0.833 69 Q CB -0.343 28.372 28.738 -0.039 0.000 0.895 69 Q HN -0.605 7.516 8.270 -0.024 0.134 0.427 70 L N -0.428 120.787 121.223 -0.014 0.000 2.005 70 L HA -0.397 3.933 4.340 -0.018 0.000 0.207 70 L C 2.063 178.850 176.870 -0.137 0.000 1.072 70 L CA 3.068 57.881 54.840 -0.044 0.000 0.744 70 L CB -0.076 42.026 42.059 0.072 0.000 0.895 70 L HN -0.067 8.099 8.230 0.010 0.070 0.433 71 C N -3.070 116.099 119.300 -0.219 0.000 2.393 71 C HA -0.561 3.855 4.460 -0.075 0.000 0.276 71 C C 1.534 176.507 174.990 -0.028 0.000 1.215 71 C CA 5.763 64.698 59.018 -0.137 0.000 1.743 71 C CB -0.460 27.223 27.740 -0.094 0.000 2.044 71 C HN 0.507 8.520 8.230 -0.160 0.121 0.464 72 R N -0.571 119.908 120.500 -0.035 0.000 2.113 72 R HA -0.492 3.821 4.340 -0.044 0.000 0.244 72 R C 1.805 178.104 176.300 -0.002 0.000 1.142 72 R CA 3.283 59.368 56.100 -0.026 0.000 0.953 72 R CB -0.172 30.117 30.300 -0.020 0.000 0.860 72 R HN 0.165 8.281 8.270 -0.034 0.133 0.438 73 Q N -4.068 115.741 119.800 0.015 0.000 2.451 73 Q HA -0.188 4.168 4.340 0.026 0.000 0.206 73 Q C 0.877 176.938 176.000 0.103 0.000 0.947 73 Q CA 1.452 57.276 55.803 0.036 0.000 0.937 73 Q CB -0.240 28.510 28.738 0.020 0.000 1.025 73 Q HN -0.353 7.839 8.270 0.001 0.079 0.511 74 W N 0.172 121.387 121.300 -0.143 0.000 2.413 74 W HA -0.172 4.416 4.660 -0.120 0.000 0.315 74 W C -0.223 176.247 176.519 -0.081 0.000 1.186 74 W CA 1.963 59.218 57.345 -0.151 0.000 1.326 74 W CB 0.224 29.509 29.460 -0.291 0.000 1.153 74 W HN -0.212 7.889 8.180 0.137 0.162 0.489 75 L N -6.466 114.759 121.223 0.004 0.000 2.185 75 L HA 0.026 4.337 4.340 -0.049 0.000 0.198 75 L C -0.162 176.705 176.870 -0.005 0.000 1.079 75 L CA 0.870 55.651 54.840 -0.097 0.000 0.780 75 L CB 0.621 42.513 42.059 -0.278 0.000 0.955 75 L HN -0.650 7.552 8.230 -0.046 0.000 0.462 76 Q N -1.528 118.260 119.800 -0.021 0.000 3.192 76 Q HA -0.367 4.017 4.340 -0.021 -0.057 0.031 76 Q C -3.046 172.944 176.000 -0.016 0.000 1.686 76 Q CA -0.603 55.192 55.803 -0.012 0.000 0.259 76 Q CB 0.468 29.209 28.738 0.005 0.000 0.583 76 Q HN -0.525 7.719 8.270 -0.044 0.000 0.322 77 P HA 0.129 4.542 4.420 -0.012 0.000 0.275 77 P C -1.258 176.012 177.300 -0.049 0.000 1.228 77 P CA -0.032 63.053 63.100 -0.025 0.000 0.786 77 P CB 0.469 32.154 31.700 -0.025 0.000 0.927 78 E N 1.354 121.514 120.200 -0.067 0.000 3.164 78 E HA -0.030 4.264 4.350 -0.093 0.000 0.269 78 E C -1.151 175.360 176.600 -0.148 0.000 1.067 78 E CA 0.633 56.953 56.400 -0.134 0.000 1.212 78 E CB -0.009 29.560 29.700 -0.219 0.000 1.202 78 E HN 0.039 8.382 8.360 -0.029 0.000 0.394 79 L N -2.967 118.229 121.223 -0.046 0.000 4.884 79 L HA -0.300 4.046 4.340 0.009 0.000 0.430 79 L C -1.007 175.923 176.870 0.101 0.000 1.087 79 L CA 1.061 55.903 54.840 0.002 0.000 1.033 79 L CB -2.225 39.824 42.059 -0.017 0.000 2.030 79 L HN 0.028 8.240 8.230 -0.030 0.000 0.762 80 H N -0.613 118.444 119.070 -0.022 0.000 2.969 80 H HA 0.113 4.656 4.556 -0.021 0.000 0.269 80 H C 0.459 175.768 175.328 -0.032 0.000 1.223 80 H CA -1.139 54.895 56.048 -0.025 0.000 1.400 80 H CB -0.401 29.346 29.762 -0.025 0.000 1.500 80 H HN -0.173 8.169 8.280 0.083 -0.012 0.486 81 T N 3.918 118.512 114.554 0.067 0.000 3.193 81 T HA -0.071 4.286 4.350 0.012 0.000 0.407 81 T C 1.497 176.183 174.700 -0.024 0.000 1.146 81 T CA -0.258 61.847 62.100 0.010 0.000 1.085 81 T CB 0.887 69.754 68.868 -0.002 0.000 1.424 81 T HN 0.045 8.327 8.240 0.070 0.000 0.521 82 K N -0.279 120.099 120.400 -0.037 0.000 2.585 82 K HA -0.221 4.064 4.320 -0.058 0.000 0.194 82 K C 2.002 178.560 176.600 -0.070 0.000 1.037 82 K CA 2.698 58.953 56.287 -0.052 0.000 0.964 82 K CB -0.858 31.615 32.500 -0.044 0.000 0.787 82 K HN 0.381 8.613 8.250 -0.030 0.000 0.488 83 E N 0.222 120.373 120.200 -0.083 0.000 2.017 83 E HA -0.367 3.928 4.350 -0.091 0.000 0.193 83 E C 2.086 178.594 176.600 -0.154 0.000 0.997 83 E CA 3.803 60.132 56.400 -0.118 0.000 0.804 83 E CB -0.575 29.039 29.700 -0.143 0.000 0.757 83 E HN 0.335 8.565 8.360 -0.070 0.088 0.448 84 Q N -0.930 118.744 119.800 -0.210 0.000 2.079 84 Q HA -0.219 3.993 4.340 -0.214 0.000 0.200 84 Q C 2.632 178.569 176.000 -0.105 0.000 0.974 84 Q CA 2.779 58.465 55.803 -0.195 0.000 0.840 84 Q CB -0.356 28.265 28.738 -0.196 0.000 0.898 84 Q HN -0.604 7.537 8.270 -0.214 0.000 0.430 85 I N 0.049 120.557 120.570 -0.102 0.000 2.151 85 I HA -0.544 3.518 4.170 -0.179 0.000 0.243 85 I C 1.694 177.741 176.117 -0.115 0.000 1.080 85 I CA 4.453 65.674 61.300 -0.132 0.000 1.339 85 I CB -0.100 37.827 38.000 -0.121 0.000 1.039 85 I HN -0.780 7.377 8.210 -0.089 0.000 0.409 86 L N -1.464 119.708 121.223 -0.085 0.000 1.955 86 L HA -0.471 3.835 4.340 -0.057 0.000 0.213 86 L C 2.144 178.990 176.870 -0.041 0.000 1.072 86 L CA 3.374 58.178 54.840 -0.060 0.000 0.755 86 L CB -0.972 41.055 42.059 -0.054 0.000 0.888 86 L HN 0.195 8.249 8.230 -0.085 0.126 0.432 87 E N -0.857 119.315 120.200 -0.048 0.000 2.333 87 E HA -0.382 3.954 4.350 -0.023 0.000 0.200 87 E C 2.859 179.475 176.600 0.027 0.000 1.010 87 E CA 2.804 59.189 56.400 -0.025 0.000 0.841 87 E CB -0.134 29.536 29.700 -0.050 0.000 0.757 87 E HN -0.420 7.898 8.360 -0.069 0.000 0.508 88 L N -0.590 120.639 121.223 0.010 0.000 1.988 88 L HA -0.234 4.210 4.340 0.173 0.000 0.207 88 L C 1.895 178.863 176.870 0.163 0.000 1.071 88 L CA 2.911 57.794 54.840 0.072 0.000 0.744 88 L CB -0.597 41.386 42.059 -0.126 0.000 0.893 88 L HN -0.055 8.033 8.230 -0.042 0.117 0.433 89 L N -3.013 118.243 121.223 0.055 0.000 2.141 89 L HA -0.324 4.156 4.340 0.234 0.000 0.209 89 L C 2.561 179.519 176.870 0.146 0.000 1.094 89 L CA 3.574 58.485 54.840 0.118 0.000 0.763 89 L CB -1.211 40.865 42.059 0.029 0.000 0.908 89 L HN -0.586 7.623 8.230 -0.035 0.000 0.437 90 V N -0.228 119.744 119.914 0.097 0.000 2.287 90 V HA -0.565 3.610 4.120 0.091 0.000 0.248 90 V C 1.872 178.064 176.094 0.163 0.000 1.053 90 V CA 4.759 67.113 62.300 0.091 0.000 1.027 90 V CB -0.530 31.307 31.823 0.023 0.000 0.646 90 V HN 0.327 8.469 8.190 0.058 0.082 0.447 91 M N -0.793 118.915 119.600 0.180 0.000 2.074 91 M HA -0.444 4.221 4.480 0.309 0.000 0.259 91 M C 1.931 178.393 176.300 0.271 0.000 1.079 91 M CA 3.761 59.213 55.300 0.253 0.000 1.119 91 M CB -0.641 32.089 32.600 0.216 0.000 1.297 91 M HN -0.380 8.003 8.290 0.155 0.000 0.416 92 E N -1.620 118.745 120.200 0.276 0.000 2.197 92 E HA -0.502 3.938 4.350 0.150 0.000 0.205 92 E C 2.554 179.264 176.600 0.183 0.000 1.029 92 E CA 3.266 59.809 56.400 0.238 0.000 0.828 92 E CB -0.608 29.344 29.700 0.420 0.000 0.737 92 E HN -0.255 8.308 8.360 0.338 0.000 0.464 93 Q N -1.401 118.521 119.800 0.204 0.000 2.033 93 Q HA -0.174 4.242 4.340 0.127 0.000 0.196 93 Q C 2.201 178.297 176.000 0.160 0.000 0.970 93 Q CA 2.550 58.449 55.803 0.160 0.000 0.828 93 Q CB -0.170 28.658 28.738 0.151 0.000 0.895 93 Q HN -0.370 8.022 8.270 0.227 0.015 0.440 94 F N 1.369 121.351 119.950 0.053 0.000 2.346 94 F HA -0.299 4.246 4.527 0.030 0.000 0.301 94 F C 1.602 177.419 175.800 0.028 0.000 1.070 94 F CA 2.852 60.873 58.000 0.036 0.000 1.407 94 F CB 0.011 39.031 39.000 0.034 0.000 1.072 94 F HN 0.297 8.628 8.300 0.351 0.181 0.543 95 L N -3.451 117.738 121.223 -0.057 0.000 2.286 95 L HA -0.007 4.132 4.340 -0.335 0.000 0.203 95 L C 1.360 178.166 176.870 -0.107 0.000 1.068 95 L CA 1.088 55.837 54.840 -0.152 0.000 0.811 95 L CB -1.500 40.537 42.059 -0.035 0.000 0.989 95 L HN -0.013 8.111 8.230 0.097 0.165 0.467 96 T N -1.423 113.112 114.554 -0.030 0.000 2.962 96 T HA -0.184 4.147 4.350 -0.032 0.000 0.270 96 T C 1.512 176.191 174.700 -0.035 0.000 1.088 96 T CA 2.989 65.077 62.100 -0.020 0.000 1.127 96 T CB 0.529 69.411 68.868 0.023 0.000 0.883 96 T HN -0.408 7.761 8.240 0.019 0.083 0.493 97 I N -4.339 116.203 120.570 -0.046 0.000 2.585 97 I HA 0.030 4.184 4.170 -0.027 0.000 0.254 97 I C -0.498 175.559 176.117 -0.100 0.000 1.129 97 I CA 1.039 62.312 61.300 -0.045 0.000 1.455 97 I CB 0.768 38.770 38.000 0.004 0.000 1.111 97 I HN -0.028 8.034 8.210 -0.046 0.120 0.433 98 L N 0.093 121.199 121.223 -0.194 0.000 2.399 98 L HA 0.311 4.543 4.340 -0.180 0.000 0.266 98 L C -1.944 174.823 176.870 -0.172 0.000 1.114 98 L CA -2.632 52.065 54.840 -0.238 0.000 0.804 98 L CB -0.308 41.477 42.059 -0.457 0.000 1.146 98 L HN -0.767 7.227 8.230 -0.243 0.090 0.451 99 P HA 0.191 4.554 4.420 -0.096 0.000 0.276 99 P C 0.864 178.102 177.300 -0.103 0.000 1.235 99 P CA -1.012 62.020 63.100 -0.113 0.000 0.772 99 P CB 0.743 32.373 31.700 -0.116 0.000 0.871 100 E N 5.590 125.745 120.200 -0.076 0.000 2.271 100 E HA -0.600 3.712 4.350 -0.063 0.000 0.209 100 E C 1.700 178.272 176.600 -0.048 0.000 1.046 100 E CA 3.926 60.293 56.400 -0.056 0.000 0.840 100 E CB -1.129 28.551 29.700 -0.033 0.000 0.738 100 E HN 0.630 8.950 8.360 -0.067 0.000 0.470 101 E N -1.227 118.944 120.200 -0.049 0.000 2.208 101 E HA -0.283 4.053 4.350 -0.022 0.000 0.202 101 E C 2.255 178.832 176.600 -0.039 0.000 1.014 101 E CA 2.783 59.161 56.400 -0.036 0.000 0.819 101 E CB -0.624 29.056 29.700 -0.033 0.000 0.735 101 E HN 0.099 8.401 8.360 -0.056 0.024 0.469 102 I N -3.088 117.443 120.570 -0.066 0.000 2.193 102 I HA -0.339 3.809 4.170 -0.036 0.000 0.240 102 I C 1.304 177.396 176.117 -0.042 0.000 1.084 102 I CA 4.033 65.294 61.300 -0.066 0.000 1.365 102 I CB -0.238 37.680 38.000 -0.137 0.000 1.064 102 I HN 0.562 8.562 8.210 -0.090 0.156 0.410 103 Q N -0.226 119.546 119.800 -0.047 0.000 2.364 103 Q HA -0.305 4.033 4.340 -0.005 0.000 0.209 103 Q C 1.977 177.983 176.000 0.011 0.000 0.977 103 Q CA 2.819 58.613 55.803 -0.015 0.000 0.885 103 Q CB -1.118 27.609 28.738 -0.020 0.000 0.941 103 Q HN -0.454 7.701 8.270 -0.069 0.074 0.464 104 A N 0.682 123.500 122.820 -0.002 0.000 1.901 104 A HA -0.052 4.373 4.320 0.073 -0.061 0.210 104 A C 2.018 179.559 177.584 -0.073 0.000 1.208 104 A CA 1.912 53.951 52.037 0.004 0.000 0.644 104 A CB -0.140 18.859 19.000 -0.001 0.000 0.863 104 A HN 0.285 8.325 8.150 -0.020 0.098 0.454 105 R N -1.733 118.725 120.500 -0.070 0.000 2.285 105 R HA -0.225 4.025 4.340 -0.149 0.000 0.213 105 R C 1.314 177.597 176.300 -0.030 0.000 1.068 105 R CA 2.021 58.077 56.100 -0.074 0.000 1.004 105 R CB 0.020 30.308 30.300 -0.021 0.000 0.873 105 R HN 0.282 8.343 8.270 -0.045 0.183 0.467 106 V N -7.604 112.310 119.914 -0.001 0.000 2.735 106 V HA 0.065 4.200 4.120 0.025 0.000 0.234 106 V C 0.835 176.958 176.094 0.047 0.000 1.121 106 V CA 1.026 63.342 62.300 0.027 0.000 1.160 106 V CB 0.716 32.562 31.823 0.038 0.000 0.908 106 V HN -0.507 7.593 8.190 -0.001 0.089 0.495 107 R N -2.195 118.340 120.500 0.060 0.000 2.146 107 R HA -0.020 4.366 4.340 0.076 0.000 0.206 107 R C 0.487 176.887 176.300 0.167 0.000 1.049 107 R CA -0.193 55.958 56.100 0.085 0.000 1.029 107 R CB 1.957 32.295 30.300 0.063 0.000 0.949 107 R HN -0.324 7.863 8.270 0.048 0.112 0.471 108 H N -4.896 114.181 119.070 0.010 0.000 3.278 108 H HA -0.333 4.265 4.556 0.010 -0.036 0.208 108 H C -0.950 174.380 175.328 0.004 0.000 1.117 108 H CA 0.876 56.929 56.048 0.009 0.000 1.150 108 H CB -0.752 29.016 29.762 0.010 0.000 1.146 108 H HN -0.283 7.875 8.280 0.105 0.185 0.316 109 R N -3.922 116.660 120.500 0.137 0.000 2.535 109 R HA -0.055 4.326 4.340 0.068 0.000 0.078 109 R C -1.627 174.696 176.300 0.039 0.000 0.595 109 R CA 0.522 56.663 56.100 0.068 0.000 0.757 109 R CB 0.753 31.071 30.300 0.030 0.000 0.929 109 R HN -0.450 7.844 8.270 0.110 0.042 0.611 110 C N -4.330 114.993 119.300 0.038 0.000 2.998 110 C HA -0.051 4.502 4.460 0.012 -0.086 0.296 110 C C -2.821 172.185 174.990 0.026 0.000 1.297 110 C CA 0.127 59.159 59.018 0.023 0.000 1.196 110 C CB 1.630 29.382 27.740 0.021 0.000 1.361 110 C HN -0.337 7.921 8.230 0.046 0.000 0.426 111 L N -2.527 118.711 121.223 0.024 0.000 2.332 111 L HA 0.270 4.632 4.340 0.037 0.000 0.269 111 L C -0.676 176.220 176.870 0.044 0.000 1.016 111 L CA -0.845 54.016 54.840 0.036 0.000 0.809 111 L CB 0.895 42.977 42.059 0.037 0.000 1.280 111 L HN -0.135 8.106 8.230 0.018 0.000 0.447 112 M N 0.727 120.361 119.600 0.057 0.000 2.144 112 M HA 0.005 4.514 4.480 0.048 0.000 0.178 112 M C -1.712 174.626 176.300 0.063 0.000 1.932 112 M CA 0.972 56.305 55.300 0.055 0.000 1.017 112 M CB 1.881 34.511 32.600 0.050 0.000 1.497 112 M HN 0.198 8.529 8.290 0.069 0.000 0.614 113 S N 0.668 116.411 115.700 0.071 0.000 2.561 113 S HA 0.349 4.858 4.470 0.065 0.000 0.303 113 S C 0.430 175.092 174.600 0.105 0.000 1.110 113 S CA -0.994 57.248 58.200 0.070 0.000 1.034 113 S CB 3.150 66.380 63.200 0.049 0.000 1.010 113 S HN -0.249 8.104 8.310 0.072 0.000 0.482 114 S N 6.151 121.912 115.700 0.101 0.000 2.440 114 S HA -0.349 4.334 4.470 0.354 0.000 0.238 114 S C 1.278 175.920 174.600 0.070 0.000 1.010 114 S CA 3.226 61.505 58.200 0.133 0.000 0.972 114 S CB -0.008 63.159 63.200 -0.056 0.000 0.774 114 S HN 0.684 9.035 8.310 0.069 0.000 0.501 115 K N 1.772 122.187 120.400 0.026 0.000 2.062 115 K HA -0.254 4.049 4.320 -0.027 0.000 0.205 115 K C 2.254 178.888 176.600 0.055 0.000 1.051 115 K CA 3.726 60.020 56.287 0.011 0.000 0.941 115 K CB -0.557 31.940 32.500 -0.005 0.000 0.719 115 K HN -0.059 8.176 8.250 0.024 0.030 0.440 116 E N -0.289 119.951 120.200 0.068 0.000 2.110 116 E HA -0.245 4.134 4.350 0.048 0.000 0.193 116 E C 2.323 178.977 176.600 0.090 0.000 0.988 116 E CA 2.466 58.905 56.400 0.065 0.000 0.804 116 E CB -0.676 29.057 29.700 0.055 0.000 0.745 116 E HN -0.809 7.505 8.360 0.064 0.084 0.458 117 I N 1.280 121.942 120.570 0.152 0.000 2.072 117 I HA -0.406 3.811 4.170 0.078 0.000 0.235 117 I C 1.972 178.207 176.117 0.197 0.000 1.058 117 I CA 3.968 65.368 61.300 0.168 0.000 1.320 117 I CB 0.040 38.188 38.000 0.247 0.000 1.047 117 I HN 0.114 8.348 8.210 0.180 0.084 0.397 118 V N -1.019 119.148 119.914 0.422 0.000 2.828 118 V HA -0.508 3.828 4.120 0.361 0.000 0.260 118 V C 2.020 178.168 176.094 0.091 0.000 1.101 118 V CA 3.632 66.139 62.300 0.344 0.000 1.123 118 V CB -0.939 31.046 31.823 0.269 0.000 0.704 118 V HN -0.193 8.329 8.190 0.553 0.000 0.493 119 T N 2.420 117.020 114.554 0.076 0.000 2.668 119 T HA -0.348 4.010 4.350 0.014 0.000 0.262 119 T C 1.548 176.261 174.700 0.021 0.000 1.045 119 T CA 5.560 67.679 62.100 0.032 0.000 1.152 119 T CB -0.010 68.879 68.868 0.034 0.000 0.864 119 T HN -0.313 7.904 8.240 0.105 0.087 0.419 120 L N 0.246 121.491 121.223 0.036 0.000 2.079 120 L HA -0.313 4.055 4.340 0.047 0.000 0.210 120 L C 1.502 178.410 176.870 0.064 0.000 1.081 120 L CA 3.835 58.705 54.840 0.050 0.000 0.752 120 L CB -1.121 40.968 42.059 0.050 0.000 0.896 120 L HN -0.277 7.981 8.230 0.047 0.000 0.433 121 V N -0.714 119.199 119.914 -0.003 0.000 2.343 121 V HA -0.539 3.591 4.120 0.017 0.000 0.247 121 V C 2.336 178.228 176.094 -0.336 0.000 1.051 121 V CA 4.847 67.076 62.300 -0.120 0.000 1.036 121 V CB -1.142 30.578 31.823 -0.173 0.000 0.654 121 V HN -0.075 8.114 8.190 0.003 0.003 0.451 122 E N 0.579 120.633 120.200 -0.243 0.000 2.110 122 E HA -0.382 3.750 4.350 -0.364 0.000 0.193 122 E C 2.055 178.655 176.600 0.001 0.000 0.988 122 E CA 3.332 59.623 56.400 -0.181 0.000 0.804 122 E CB -0.318 29.338 29.700 -0.074 0.000 0.745 122 E HN -0.144 7.948 8.360 -0.131 0.190 0.458 123 D N -0.082 120.340 120.400 0.037 0.000 2.117 123 D HA -0.256 4.461 4.640 0.041 -0.053 0.197 123 D C 2.493 178.863 176.300 0.117 0.000 0.987 123 D CA 3.492 57.528 54.000 0.060 0.000 0.829 123 D CB -0.453 40.370 40.800 0.039 0.000 0.961 123 D HN -0.303 7.981 8.370 0.022 0.100 0.460 124 F N -0.761 119.227 119.950 0.063 0.000 2.234 124 F HA -0.277 4.297 4.527 0.078 0.000 0.299 124 F C 1.606 177.536 175.800 0.217 0.000 1.087 124 F CA 2.796 60.874 58.000 0.131 0.000 1.340 124 F CB 0.316 39.416 39.000 0.166 0.000 1.031 124 F HN -0.384 8.013 8.300 0.310 0.089 0.500 125 H N -2.983 116.243 119.070 0.260 0.000 2.395 125 H HA -0.134 4.538 4.556 0.193 0.000 0.299 125 H C 0.496 175.884 175.328 0.100 0.000 1.070 125 H CA 1.664 57.810 56.048 0.164 0.000 1.356 125 H CB 1.574 31.401 29.762 0.109 0.000 1.401 125 H HN -0.364 8.080 8.280 0.465 0.114 0.524 126 R N -1.628 118.995 120.500 0.205 0.000 2.569 126 R HA -0.049 4.339 4.340 0.080 0.000 0.178 126 R C -2.035 174.305 176.300 0.065 0.000 1.321 126 R CA 0.010 56.173 56.100 0.105 0.000 0.800 126 R CB -0.409 29.947 30.300 0.094 0.000 1.425 126 R HN -0.047 8.160 8.270 0.200 0.183 0.423 127 A N 3.563 126.410 122.820 0.044 0.000 2.250 127 A HA -0.106 4.230 4.320 0.027 0.000 0.284 127 A C -0.863 176.729 177.584 0.014 0.000 1.269 127 A CA 1.056 53.106 52.037 0.022 0.000 0.834 127 A CB 0.795 19.796 19.000 0.001 0.000 1.146 127 A HN 0.244 8.373 8.150 0.039 0.045 0.509 128 S N -2.487 113.217 115.700 0.006 0.000 2.138 128 S HA -0.073 4.399 4.470 0.003 0.000 0.214 128 S C -0.809 173.791 174.600 0.001 0.000 0.829 128 S CA 0.571 58.774 58.200 0.004 0.000 1.385 128 S CB 0.458 63.663 63.200 0.009 0.000 0.905 128 S HN 0.163 8.475 8.310 0.003 0.000 0.374 129 K N 1.203 121.603 120.400 0.001 0.000 2.464 129 K HA 0.257 4.576 4.320 -0.002 0.000 0.253 129 K C -1.668 174.932 176.600 -0.001 0.000 0.933 129 K CA -0.562 55.725 56.287 -0.000 0.000 0.801 129 K CB 2.302 34.803 32.500 0.001 0.000 1.271 129 K HN -0.159 8.093 8.250 0.003 0.000 0.430 130 K N 3.578 123.976 120.400 -0.003 0.000 2.542 130 K HA -0.114 4.202 4.320 -0.006 0.000 0.276 130 K C -1.237 175.364 176.600 0.001 0.000 0.963 130 K CA -0.593 55.692 56.287 -0.003 0.000 0.975 130 K CB -0.593 31.905 32.500 -0.003 0.000 0.901 130 K HN 0.073 8.321 8.250 -0.003 0.000 0.506 131 P HA -0.025 4.399 4.420 0.007 0.000 0.274 131 P C -0.283 177.021 177.300 0.007 0.000 1.246 131 P CA -0.650 62.454 63.100 0.006 0.000 0.795 131 P CB 0.601 32.306 31.700 0.008 0.000 1.006 132 K N 0.000 120.406 120.400 0.010 0.000 2.780 132 K HA 0.000 4.325 4.320 0.008 0.000 0.191 132 K CA 0.000 56.293 56.287 0.010 0.000 0.838 132 K CB 0.000 32.507 32.500 0.012 0.000 1.064 132 K HN 0.000 8.256 8.250 0.011 0.000 0.543