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 2kd3_1_A DATA FIRST_RESID 48 DATA SEQUENCE KDVSEYScRE LHYTRFLTDG PcRSAKPVTE LVcSGQcGPA RLLPNAIGRV DATA SEQUENCE KWWRPNGPDF RcIPDRYRAQ RVQLLcPGGA APRSRKVRLV AScKcKR 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 48 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 48 K C 0.000 176.567 176.600 -0.054 0.000 0.988 48 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 48 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 49 D N 4.167 124.534 120.400 -0.055 0.000 2.319 49 D HA 0.014 4.618 4.640 -0.184 -0.075 0.230 49 D C 0.804 176.995 176.300 -0.181 0.000 1.094 49 D CA 0.495 54.412 54.000 -0.139 0.000 0.856 49 D CB -0.063 40.677 40.800 -0.100 0.000 0.915 49 D HN 0.379 8.735 8.370 -0.023 0.000 0.517 50 V N -0.832 119.070 119.914 -0.021 0.000 2.427 50 V HA -0.301 4.050 4.120 0.385 0.000 0.248 50 V C 1.356 177.476 176.094 0.043 0.000 1.051 50 V CA 2.910 65.283 62.300 0.121 0.000 1.048 50 V CB 0.023 31.891 31.823 0.075 0.000 0.666 50 V HN -0.242 7.822 8.190 -0.020 0.114 0.456 51 S N -3.379 112.275 115.700 -0.076 0.000 2.603 51 S HA -0.082 4.379 4.470 -0.015 0.000 0.220 51 S C 0.112 174.604 174.600 -0.180 0.000 0.967 51 S CA 1.043 59.195 58.200 -0.079 0.000 0.920 51 S CB -0.013 63.147 63.200 -0.066 0.000 0.773 51 S HN -0.427 7.833 8.310 -0.084 0.000 0.529 52 E N 0.310 120.259 120.200 -0.419 0.000 2.153 52 E HA -0.265 3.908 4.350 -0.295 0.000 0.194 52 E C 0.364 176.705 176.600 -0.431 0.000 0.988 52 E CA 2.385 58.477 56.400 -0.514 0.000 0.811 52 E CB 0.244 29.500 29.700 -0.739 0.000 0.746 52 E HN -0.429 7.443 8.360 -0.488 0.195 0.466 53 Y N -3.976 116.313 120.300 -0.019 0.000 2.837 53 Y HA 0.238 4.780 4.550 -0.013 0.000 0.212 53 Y C 0.247 176.139 175.900 -0.014 0.000 0.997 53 Y CA -0.888 57.203 58.100 -0.016 0.000 1.530 53 Y CB 1.037 39.487 38.460 -0.017 0.000 1.272 53 Y HN -0.729 7.098 8.280 -0.725 0.018 0.480 54 S N -2.389 113.509 115.700 0.332 0.000 2.973 54 S HA 0.157 4.685 4.470 0.096 0.000 0.317 54 S C -1.320 173.356 174.600 0.127 0.000 1.196 54 S CA -0.818 57.470 58.200 0.148 0.000 0.894 54 S CB 2.628 65.882 63.200 0.090 0.000 1.292 54 S HN -0.362 8.318 8.310 0.617 0.000 0.614 55 c N -0.454 118.175 118.600 0.048 0.000 3.744 55 c HA -0.199 4.356 4.570 -0.025 0.000 0.290 55 c C 0.414 174.514 174.090 0.016 0.000 1.385 55 c CA -0.851 55.484 56.329 0.010 0.000 2.099 55 c CB -3.141 39.370 42.510 0.000 0.000 1.359 55 c HN 0.379 8.628 8.230 0.031 0.000 0.629 56 R N 0.293 120.796 120.500 0.005 0.000 3.255 56 R HA -0.225 4.115 4.340 0.001 0.000 0.268 56 R C 0.896 177.169 176.300 -0.045 0.000 1.121 56 R CA -0.023 56.069 56.100 -0.015 0.000 1.133 56 R CB 0.204 30.488 30.300 -0.027 0.000 1.038 56 R HN -0.319 7.954 8.270 0.004 -0.001 0.523 57 E N -0.469 119.688 120.200 -0.072 0.000 2.127 57 E HA -0.217 4.073 4.350 -0.100 0.000 0.295 57 E C -0.968 175.506 176.600 -0.210 0.000 1.155 57 E CA 0.580 56.901 56.400 -0.132 0.000 1.201 57 E CB -2.121 27.492 29.700 -0.145 0.000 1.083 57 E HN 0.104 8.425 8.360 -0.064 0.000 0.472 58 L N 1.833 122.972 121.223 -0.141 0.000 2.325 58 L HA 0.316 4.585 4.340 -0.119 0.000 0.279 58 L C -1.672 175.194 176.870 -0.006 0.000 1.054 58 L CA -0.819 53.953 54.840 -0.112 0.000 0.804 58 L CB 2.339 44.332 42.059 -0.111 0.000 1.200 58 L HN 0.236 8.362 8.230 -0.092 0.049 0.436 59 H N 3.678 122.768 119.070 0.033 0.000 2.572 59 H HA 0.792 5.596 4.556 0.055 -0.215 0.359 59 H C -0.966 174.522 175.328 0.267 0.000 1.134 59 H CA -2.140 53.963 56.048 0.092 0.000 1.187 59 H CB 3.334 33.148 29.762 0.086 0.000 1.597 59 H HN 0.027 8.372 8.280 0.109 0.000 0.524 60 Y N 2.331 122.694 120.300 0.105 0.000 2.633 60 Y HA 0.262 4.829 4.550 0.027 0.000 0.339 60 Y C -0.868 175.006 175.900 -0.043 0.000 1.045 60 Y CA -2.244 55.867 58.100 0.018 0.000 1.098 60 Y CB 4.778 43.234 38.460 -0.007 0.000 1.296 60 Y HN 1.044 9.470 8.280 0.292 0.030 0.494 61 T N 0.479 114.989 114.554 -0.074 0.000 3.331 61 T HA 0.273 4.730 4.350 -0.113 -0.174 0.381 61 T C -0.873 173.446 174.700 -0.635 0.000 1.656 61 T CA -1.336 60.631 62.100 -0.222 0.000 1.453 61 T CB -0.626 68.179 68.868 -0.105 0.000 1.066 61 T HN -0.023 8.080 8.240 -0.230 0.000 0.655 62 R N 3.985 124.149 120.500 -0.560 0.000 2.439 62 R HA 0.223 3.988 4.340 -0.958 0.000 0.310 62 R C -1.759 174.216 176.300 -0.542 0.000 0.955 62 R CA -0.875 54.834 56.100 -0.651 0.000 0.853 62 R CB 2.014 32.170 30.300 -0.240 0.000 1.171 62 R HN -0.136 7.964 8.270 -0.283 0.000 0.449 63 F N 3.081 123.036 119.950 0.008 0.000 2.478 63 F HA 0.087 4.618 4.527 0.008 0.000 0.260 63 F C -1.109 174.692 175.800 0.002 0.000 0.974 63 F CA -0.654 57.349 58.000 0.005 0.000 1.075 63 F CB 1.058 40.058 39.000 -0.001 0.000 1.165 63 F HN 0.383 8.082 8.300 -1.003 0.000 0.692 64 L N -9.449 111.930 121.223 0.260 0.000 2.703 64 L HA 0.405 4.791 4.340 0.077 0.000 0.257 64 L C -2.584 174.354 176.870 0.113 0.000 0.923 64 L CA -0.364 54.554 54.840 0.129 0.000 0.936 64 L CB 2.742 44.863 42.059 0.103 0.000 1.482 64 L HN -0.767 7.720 8.230 0.430 0.000 0.432 65 T N -3.018 111.575 114.554 0.064 0.000 2.881 65 T HA 0.383 4.769 4.350 0.060 0.000 0.290 65 T C -1.394 173.324 174.700 0.030 0.000 1.000 65 T CA -1.620 60.510 62.100 0.050 0.000 0.978 65 T CB 2.286 71.178 68.868 0.041 0.000 0.997 65 T HN 0.039 8.307 8.240 0.046 0.000 0.443 66 D N 4.908 125.323 120.400 0.026 0.000 2.958 66 D HA 0.186 4.835 4.640 0.014 0.000 0.306 66 D C -0.132 176.176 176.300 0.013 0.000 1.226 66 D CA -1.470 52.539 54.000 0.016 0.000 1.032 66 D CB 1.927 42.735 40.800 0.014 0.000 1.400 66 D HN -0.126 8.262 8.370 0.029 0.000 0.587 67 G N -1.259 107.546 108.800 0.009 0.000 2.552 67 G HA2 -0.221 3.744 3.960 0.007 0.000 0.228 67 G HA3 -0.221 3.743 3.960 0.006 0.000 0.228 67 G C -1.201 173.704 174.900 0.009 0.000 1.150 67 G CA -0.022 45.082 45.100 0.008 0.000 0.857 67 G HN 0.073 8.368 8.290 0.008 0.000 0.512 68 P HA -0.306 4.119 4.420 0.009 0.000 0.037 68 P C -1.923 175.382 177.300 0.008 0.000 0.634 68 P CA 0.872 63.976 63.100 0.008 0.000 1.000 68 P CB -1.630 30.073 31.700 0.005 0.000 1.802 69 c N -5.577 113.030 118.600 0.012 0.000 3.312 69 c HA 0.033 4.609 4.570 0.011 0.000 0.332 69 c C -2.665 171.438 174.090 0.022 0.000 1.340 69 c CA -0.749 55.587 56.329 0.013 0.000 1.265 69 c CB 3.826 46.340 42.510 0.008 0.000 1.563 69 c HN 0.105 8.304 8.230 0.014 0.039 0.471 70 R N -0.810 119.705 120.500 0.025 0.000 2.643 70 R HA 0.347 4.719 4.340 0.054 0.000 0.269 70 R C -1.871 174.452 176.300 0.038 0.000 1.037 70 R CA -0.332 55.796 56.100 0.048 0.000 0.894 70 R CB 4.739 35.078 30.300 0.065 0.000 1.238 70 R HN 0.707 8.986 8.270 0.016 0.000 0.459 71 S N 2.852 118.592 115.700 0.066 0.000 2.652 71 S HA 0.243 4.759 4.470 -0.049 -0.076 0.270 71 S C -0.992 173.541 174.600 -0.112 0.000 1.243 71 S CA -0.614 57.584 58.200 -0.005 0.000 0.999 71 S CB 1.654 64.871 63.200 0.028 0.000 0.973 71 S HN 0.709 9.084 8.310 0.108 0.000 0.544 72 A N 2.248 124.801 122.820 -0.445 0.000 2.524 72 A HA 0.158 3.350 4.320 -1.879 0.000 0.267 72 A C -1.225 175.690 177.584 -1.115 0.000 0.881 72 A CA -0.469 50.967 52.037 -1.002 0.000 1.077 72 A CB 0.580 19.336 19.000 -0.407 0.000 1.220 72 A HN 0.565 8.519 8.150 -0.328 0.000 0.488 73 K N 1.191 121.085 120.400 -0.844 0.000 2.270 73 K HA 0.193 4.307 4.320 -0.344 0.000 0.276 73 K C -2.658 173.724 176.600 -0.363 0.000 1.023 73 K CA -2.496 53.526 56.287 -0.441 0.000 0.955 73 K CB 0.524 32.907 32.500 -0.195 0.000 0.975 73 K HN -0.841 7.001 8.250 -0.680 0.000 0.471 74 P HA -0.098 4.414 4.420 0.153 0.000 0.260 74 P C -1.975 175.416 177.300 0.151 0.000 1.185 74 P CA 0.407 63.543 63.100 0.060 0.000 0.763 74 P CB 0.213 31.927 31.700 0.022 0.000 0.776 75 V N -0.980 119.105 119.914 0.284 0.000 2.925 75 V HA 0.302 4.494 4.120 0.120 0.000 0.311 75 V C -1.321 174.820 176.094 0.077 0.000 1.104 75 V CA -2.159 60.256 62.300 0.191 0.000 0.954 75 V CB 3.427 35.414 31.823 0.274 0.000 1.022 75 V HN -0.305 8.124 8.190 0.398 0.000 0.427 76 T N 6.186 120.734 114.554 -0.009 0.000 2.792 76 T HA 0.556 4.991 4.350 -0.109 -0.149 0.280 76 T C -0.881 173.769 174.700 -0.084 0.000 0.990 76 T CA -0.455 61.564 62.100 -0.134 0.000 0.960 76 T CB 1.941 70.608 68.868 -0.335 0.000 0.939 76 T HN 0.277 8.519 8.240 0.004 0.000 0.439 77 E N 3.823 124.009 120.200 -0.023 0.000 2.383 77 E HA 0.500 4.877 4.350 0.046 0.000 0.275 77 E C -2.115 174.551 176.600 0.109 0.000 0.918 77 E CA -2.008 54.426 56.400 0.057 0.000 0.764 77 E CB 3.636 33.386 29.700 0.084 0.000 1.252 77 E HN -0.068 8.292 8.360 -0.001 0.000 0.449 78 L N 0.906 122.180 121.223 0.086 0.000 2.322 78 L HA 0.468 5.115 4.340 0.074 -0.263 0.279 78 L C 0.492 177.311 176.870 -0.086 0.000 1.036 78 L CA -1.106 53.758 54.840 0.040 0.000 0.807 78 L CB 1.760 43.852 42.059 0.055 0.000 1.226 78 L HN -0.103 8.173 8.230 0.077 0.000 0.433 79 V N -0.484 119.287 119.914 -0.238 0.000 2.258 79 V HA 0.140 4.114 4.120 -0.245 0.000 0.258 79 V C -0.807 175.187 176.094 -0.166 0.000 1.121 79 V CA -1.406 60.701 62.300 -0.323 0.000 0.942 79 V CB -0.306 31.078 31.823 -0.733 0.000 1.170 79 V HN -0.064 7.982 8.190 -0.241 0.000 0.487 80 c N 8.537 127.084 118.600 -0.088 0.000 2.311 80 c HA 0.044 4.583 4.570 -0.053 0.000 0.357 80 c C -0.728 173.335 174.090 -0.044 0.000 1.086 80 c CA 0.488 56.785 56.329 -0.055 0.000 1.486 80 c CB -2.993 39.492 42.510 -0.042 0.000 1.974 80 c HN 0.046 8.235 8.230 -0.069 0.000 0.508 81 S N 6.784 122.457 115.700 -0.044 0.000 2.706 81 S HA 0.211 4.671 4.470 -0.016 0.000 0.270 81 S C -1.310 173.283 174.600 -0.011 0.000 1.163 81 S CA -0.468 57.717 58.200 -0.024 0.000 1.042 81 S CB 2.389 65.575 63.200 -0.023 0.000 1.079 81 S HN -0.460 7.819 8.310 -0.052 0.000 0.474 82 G N 1.588 110.388 108.800 -0.001 0.000 2.726 82 G HA2 0.101 4.073 3.960 0.020 0.000 0.198 82 G HA3 0.101 4.073 3.960 0.019 0.000 0.198 82 G C -2.485 172.433 174.900 0.030 0.000 1.195 82 G CA 0.088 45.198 45.100 0.016 0.000 0.951 82 G HN -0.152 8.209 8.290 -0.004 -0.074 0.532 83 Q N -1.415 118.407 119.800 0.038 0.000 2.331 83 Q HA 0.359 4.903 4.340 0.093 -0.148 0.272 83 Q C -1.372 174.641 176.000 0.021 0.000 1.062 83 Q CA -0.704 55.136 55.803 0.062 0.000 0.806 83 Q CB 3.338 32.124 28.738 0.080 0.000 1.312 83 Q HN 0.170 8.465 8.270 0.042 0.000 0.431 84 c N 0.641 119.236 118.600 -0.009 0.000 3.905 84 c HA 0.204 4.750 4.570 -0.040 0.000 0.330 84 c C -1.213 172.755 174.090 -0.202 0.000 2.776 84 c CA -0.235 56.030 56.329 -0.108 0.000 1.565 84 c CB 1.314 43.659 42.510 -0.274 0.000 3.175 84 c HN 0.461 8.728 8.230 0.061 0.000 0.359 85 G N 0.736 109.418 108.800 -0.196 0.000 2.569 85 G HA2 0.482 4.063 3.960 -0.632 0.000 0.300 85 G HA3 0.482 3.424 3.960 -1.697 0.000 0.300 85 G C -2.365 172.461 174.900 -0.123 0.000 1.269 85 G CA -1.962 42.768 45.100 -0.617 0.000 0.959 85 G HN -0.357 7.947 8.290 0.024 0.000 0.478 86 P HA 0.005 4.457 4.420 0.053 0.000 0.267 86 P C -1.274 176.184 177.300 0.263 0.000 1.200 86 P CA -0.437 62.719 63.100 0.092 0.000 0.772 86 P CB 0.582 32.321 31.700 0.065 0.000 0.855 87 A N 0.022 122.937 122.820 0.159 0.000 2.411 87 A HA -0.020 4.399 4.320 0.165 0.000 0.251 87 A C -0.289 177.360 177.584 0.107 0.000 1.317 87 A CA -0.455 51.663 52.037 0.135 0.000 0.904 87 A CB -0.227 18.824 19.000 0.084 0.000 0.993 87 A HN 0.181 8.396 8.150 0.108 0.000 0.504 88 R N 0.417 120.995 120.500 0.130 0.000 2.489 88 R HA -0.095 4.292 4.340 0.079 0.000 0.287 88 R C -1.361 175.000 176.300 0.103 0.000 1.053 88 R CA 0.097 56.259 56.100 0.103 0.000 1.036 88 R CB 0.169 30.532 30.300 0.105 0.000 0.966 88 R HN -0.512 7.745 8.270 0.167 0.113 0.432 89 L N 4.702 125.975 121.223 0.084 0.000 2.289 89 L HA 0.182 4.585 4.340 0.105 0.000 0.285 89 L C -0.294 176.653 176.870 0.128 0.000 1.049 89 L CA -1.396 53.502 54.840 0.097 0.000 0.804 89 L CB -0.050 42.047 42.059 0.063 0.000 1.195 89 L HN 0.231 8.504 8.230 0.071 0.000 0.428 90 L N 3.683 125.017 121.223 0.185 0.000 2.297 90 L HA 0.437 4.854 4.340 0.128 0.000 0.277 90 L C -1.927 175.104 176.870 0.270 0.000 1.040 90 L CA -3.451 51.492 54.840 0.172 0.000 0.867 90 L CB 0.022 42.150 42.059 0.115 0.000 1.244 90 L HN 0.038 8.402 8.230 0.224 0.000 0.433 91 P HA 0.016 4.792 4.420 0.593 0.000 0.276 91 P C -1.242 176.182 177.300 0.206 0.000 1.264 91 P CA 0.023 63.321 63.100 0.331 0.000 0.769 91 P CB 0.243 32.061 31.700 0.196 0.000 0.840 92 N N 3.398 122.173 118.700 0.125 0.000 2.466 92 N HA 0.048 4.822 4.740 0.057 0.000 0.272 92 N C -0.166 175.468 175.510 0.206 0.000 1.455 92 N CA -0.340 52.691 53.050 -0.032 0.000 0.875 92 N CB 0.730 39.076 38.487 -0.235 0.000 1.372 92 N HN -0.137 8.427 8.380 0.307 0.000 0.492 93 A N -1.537 121.570 122.820 0.478 0.000 2.248 93 A HA -0.108 4.846 4.320 0.984 -0.044 0.210 93 A C -0.355 177.520 177.584 0.485 0.000 1.174 93 A CA 0.843 53.271 52.037 0.652 0.000 0.750 93 A CB 0.108 19.360 19.000 0.421 0.000 0.780 93 A HN -0.017 8.452 8.150 0.531 0.000 0.478 94 I N -6.201 114.550 120.570 0.302 0.000 4.071 94 I HA -0.651 3.589 4.170 0.117 0.000 0.133 94 I C 0.247 176.462 176.117 0.162 0.000 1.144 94 I CA 1.350 62.753 61.300 0.172 0.000 2.708 94 I CB -1.983 36.079 38.000 0.103 0.000 1.706 94 I HN -0.095 8.172 8.210 0.261 0.100 0.348 95 G N -2.407 106.498 108.800 0.176 0.000 2.397 95 G HA2 -0.322 3.702 3.960 0.106 0.000 0.211 95 G HA3 -0.322 3.705 3.960 0.111 0.000 0.211 95 G C -1.062 173.928 174.900 0.150 0.000 1.077 95 G CA -0.367 44.812 45.100 0.133 0.000 0.649 95 G HN -0.316 8.050 8.290 0.199 0.043 0.511 96 R N 2.386 123.019 120.500 0.221 0.000 2.534 96 R HA 0.435 4.857 4.340 0.137 0.000 0.301 96 R C -1.985 174.494 176.300 0.299 0.000 0.961 96 R CA -1.241 54.988 56.100 0.216 0.000 0.871 96 R CB 2.549 32.972 30.300 0.204 0.000 1.170 96 R HN 0.225 8.587 8.270 0.273 0.071 0.446 97 V N 5.724 125.694 119.914 0.094 0.000 2.350 97 V HA 0.260 4.252 4.120 -0.213 0.000 0.285 97 V C -1.307 174.669 176.094 -0.197 0.000 1.014 97 V CA -0.477 61.736 62.300 -0.145 0.000 0.831 97 V CB 0.478 32.125 31.823 -0.294 0.000 1.000 97 V HN 0.405 8.626 8.190 0.051 0.000 0.433 98 K N 3.851 124.100 120.400 -0.250 0.000 2.937 98 K HA 0.109 4.361 4.320 -0.113 0.000 0.194 98 K C 0.611 177.194 176.600 -0.029 0.000 1.589 98 K CA -0.137 56.108 56.287 -0.069 0.000 1.303 98 K CB 0.473 33.046 32.500 0.121 0.000 1.864 98 K HN 0.109 8.031 8.250 -0.546 0.000 0.608 99 W N -0.397 120.993 121.300 0.149 0.000 2.233 99 W HA -0.262 4.463 4.660 0.109 0.000 0.321 99 W C 0.551 177.203 176.519 0.221 0.000 1.187 99 W CA 0.516 57.965 57.345 0.174 0.000 1.172 99 W CB -1.458 28.118 29.460 0.193 0.000 1.186 99 W HN -0.352 7.923 8.180 0.159 0.000 0.456 100 W N -0.386 120.784 121.300 -0.216 0.000 2.365 100 W HA -0.060 4.546 4.660 -0.091 0.000 0.410 100 W C -2.380 173.828 176.519 -0.517 0.000 1.634 100 W CA -0.539 56.651 57.345 -0.258 0.000 1.761 100 W CB 1.770 31.208 29.460 -0.036 0.000 1.485 100 W HN -0.484 7.800 8.180 0.173 0.000 0.706 101 R N -2.641 116.768 120.500 -1.819 0.000 2.644 101 R HA 0.135 2.871 4.340 -2.672 0.000 0.257 101 R C -1.945 173.618 176.300 -1.228 0.000 1.082 101 R CA -2.474 52.523 56.100 -1.839 0.000 0.927 101 R CB 1.446 31.217 30.300 -0.883 0.000 1.258 101 R HN -0.079 7.437 8.270 -1.256 0.000 0.459 102 P HA -0.013 4.347 4.420 -0.100 0.000 0.272 102 P C -1.476 175.691 177.300 -0.222 0.000 1.542 102 P CA 0.487 63.407 63.100 -0.299 0.000 0.846 102 P CB -1.425 30.172 31.700 -0.171 0.000 1.782 103 N N -0.336 118.215 118.700 -0.248 0.000 2.461 103 N HA -0.037 4.612 4.740 -0.152 0.000 0.188 103 N C -0.104 175.344 175.510 -0.102 0.000 1.134 103 N CA -0.041 52.910 53.050 -0.165 0.000 0.878 103 N CB 0.374 38.758 38.487 -0.172 0.000 0.972 103 N HN 0.557 8.631 8.380 -0.331 0.107 0.456 104 G N -0.299 108.453 108.800 -0.080 0.000 2.770 104 G HA2 -0.205 3.739 3.960 -0.026 0.000 0.686 104 G HA3 -0.205 3.723 3.960 -0.054 0.000 0.686 104 G C -2.832 172.004 174.900 -0.106 0.000 1.180 104 G CA -0.739 44.327 45.100 -0.058 0.000 0.767 104 G HN -0.471 7.678 8.290 -0.082 0.092 0.646 105 P HA 0.042 4.272 4.420 -0.316 0.000 0.271 105 P C -1.415 175.501 177.300 -0.640 0.000 1.218 105 P CA -0.821 62.004 63.100 -0.458 0.000 0.780 105 P CB 0.872 32.164 31.700 -0.680 0.000 0.901 106 D N 1.195 121.230 120.400 -0.608 0.000 2.393 106 D HA 0.046 4.532 4.640 -0.256 0.000 0.232 106 D C -1.196 174.834 176.300 -0.450 0.000 1.192 106 D CA -0.323 53.443 54.000 -0.389 0.000 0.882 106 D CB -0.375 40.316 40.800 -0.182 0.000 1.038 106 D HN 0.001 8.063 8.370 -0.512 0.000 0.499 107 F N 2.506 122.457 119.950 0.001 0.000 2.563 107 F HA 0.191 4.710 4.527 -0.015 0.000 0.316 107 F C -1.021 174.764 175.800 -0.026 0.000 1.076 107 F CA -1.663 56.328 58.000 -0.014 0.000 0.921 107 F CB 3.489 42.480 39.000 -0.017 0.000 1.209 107 F HN -0.386 7.859 8.300 -0.092 0.000 0.462 108 R N -1.552 119.050 120.500 0.170 0.000 2.789 108 R HA 0.280 4.758 4.340 0.041 -0.113 0.279 108 R C -2.378 173.909 176.300 -0.022 0.000 1.010 108 R CA -1.055 55.076 56.100 0.051 0.000 0.855 108 R CB 1.679 32.002 30.300 0.038 0.000 1.312 108 R HN -0.385 7.899 8.270 0.198 0.104 0.479 109 c N -0.596 117.969 118.600 -0.058 0.000 2.676 109 c HA -0.058 4.403 4.570 -0.181 0.000 0.416 109 c C -0.044 174.008 174.090 -0.063 0.000 1.299 109 c CA 0.075 56.341 56.329 -0.105 0.000 2.048 109 c CB -0.835 41.621 42.510 -0.090 0.000 2.713 109 c HN 0.127 8.431 8.230 -0.037 -0.096 0.624 110 I N 3.780 124.303 120.570 -0.078 0.000 2.362 110 I HA 0.407 4.566 4.170 -0.019 0.000 0.289 110 I C -2.220 173.862 176.117 -0.059 0.000 0.994 110 I CA -3.857 57.415 61.300 -0.046 0.000 1.158 110 I CB 0.594 38.570 38.000 -0.041 0.000 1.315 110 I HN 0.650 8.789 8.210 -0.117 0.000 0.451 111 P HA 0.049 4.380 4.420 -0.148 0.000 0.267 111 P C -1.007 176.177 177.300 -0.193 0.000 1.205 111 P CA -0.027 63.000 63.100 -0.121 0.000 0.765 111 P CB 0.515 32.201 31.700 -0.022 0.000 0.828 112 D N 3.253 123.478 120.400 -0.293 0.000 3.012 112 D HA 0.151 4.699 4.640 -0.153 0.000 0.284 112 D C -0.190 175.871 176.300 -0.397 0.000 1.259 112 D CA 1.206 55.060 54.000 -0.244 0.000 1.036 112 D CB 1.873 42.586 40.800 -0.145 0.000 1.167 112 D HN 0.038 8.228 8.370 -0.300 0.000 0.429 113 R N -0.586 119.646 120.500 -0.446 0.000 2.740 113 R HA 0.359 4.508 4.340 -0.319 0.000 0.282 113 R C -2.198 173.787 176.300 -0.525 0.000 0.969 113 R CA -0.902 54.966 56.100 -0.387 0.000 0.918 113 R CB 2.834 33.056 30.300 -0.130 0.000 1.175 113 R HN -0.419 7.640 8.270 -0.351 0.000 0.464 114 Y N -0.815 119.492 120.300 0.012 0.000 2.587 114 Y HA 0.376 5.159 4.550 0.014 -0.225 0.337 114 Y C -0.533 175.375 175.900 0.014 0.000 1.065 114 Y CA -1.608 56.500 58.100 0.013 0.000 1.126 114 Y CB 2.548 41.015 38.460 0.012 0.000 1.279 114 Y HN 0.103 8.486 8.280 0.171 0.000 0.489 115 R N 0.944 121.549 120.500 0.175 0.000 2.486 115 R HA 0.276 4.668 4.340 0.086 0.000 0.286 115 R C -1.132 175.224 176.300 0.093 0.000 0.999 115 R CA -1.669 54.492 56.100 0.102 0.000 0.993 115 R CB 3.236 33.575 30.300 0.065 0.000 1.084 115 R HN 1.040 9.321 8.270 0.193 0.104 0.487 116 A N 3.970 126.829 122.820 0.066 0.000 2.366 116 A HA 0.087 4.436 4.320 0.049 0.000 0.272 116 A C -0.864 176.745 177.584 0.042 0.000 1.135 116 A CA -0.105 51.962 52.037 0.049 0.000 0.804 116 A CB 0.707 19.731 19.000 0.039 0.000 1.064 116 A HN 0.348 8.533 8.150 0.059 0.000 0.499 117 Q N 2.414 122.238 119.800 0.040 0.000 2.292 117 Q HA 0.274 4.638 4.340 0.040 0.000 0.270 117 Q C -1.597 174.425 176.000 0.037 0.000 1.024 117 Q CA -0.931 54.898 55.803 0.044 0.000 0.768 117 Q CB 3.333 32.108 28.738 0.061 0.000 1.250 117 Q HN -0.107 8.184 8.270 0.035 0.000 0.447 118 R N 6.597 127.114 120.500 0.030 0.000 2.312 118 R HA 0.415 4.921 4.340 0.023 -0.152 0.310 118 R C -1.255 175.056 176.300 0.017 0.000 1.064 118 R CA -0.583 55.530 56.100 0.021 0.000 0.983 118 R CB 0.722 31.031 30.300 0.014 0.000 1.139 118 R HN 0.336 8.623 8.270 0.028 0.000 0.536 119 V N 6.565 126.492 119.914 0.022 0.000 2.876 119 V HA 0.227 4.344 4.120 -0.006 0.000 0.312 119 V C -1.624 174.473 176.094 0.004 0.000 1.085 119 V CA -1.510 60.794 62.300 0.007 0.000 0.945 119 V CB 4.111 35.939 31.823 0.009 0.000 1.017 119 V HN 0.075 8.284 8.190 0.032 0.000 0.428 120 Q N 3.310 123.102 119.800 -0.013 0.000 2.235 120 Q HA 0.478 4.903 4.340 -0.000 -0.085 0.250 120 Q C -0.123 175.867 176.000 -0.016 0.000 0.909 120 Q CA -0.699 55.098 55.803 -0.010 0.000 0.910 120 Q CB 1.096 29.825 28.738 -0.015 0.000 1.223 120 Q HN 0.297 8.553 8.270 -0.024 0.000 0.432 121 L N 2.622 123.844 121.223 -0.002 0.000 2.360 121 L HA -0.031 4.383 4.340 -0.000 -0.074 0.276 121 L C -0.907 175.957 176.870 -0.010 0.000 1.121 121 L CA 0.410 55.251 54.840 0.001 0.000 0.845 121 L CB -0.486 41.584 42.059 0.018 0.000 1.143 121 L HN 1.115 9.235 8.230 0.003 0.112 0.452 122 L N 2.716 123.927 121.223 -0.020 0.000 2.307 122 L HA 0.321 4.648 4.340 -0.021 0.000 0.282 122 L C -0.649 176.215 176.870 -0.011 0.000 1.051 122 L CA -0.461 54.365 54.840 -0.023 0.000 0.804 122 L CB 0.874 42.908 42.059 -0.040 0.000 1.197 122 L HN -0.016 8.174 8.230 -0.025 0.024 0.431 123 c N 3.883 122.478 118.600 -0.009 0.000 2.562 123 c HA 0.464 5.033 4.570 -0.001 0.000 0.332 123 c C -2.032 172.055 174.090 -0.006 0.000 1.201 123 c CA -3.243 53.084 56.329 -0.004 0.000 1.803 123 c CB 2.438 44.947 42.510 -0.002 0.000 2.328 123 c HN 0.704 8.928 8.230 -0.011 0.000 0.500 124 P HA -0.104 4.313 4.420 -0.005 0.000 0.257 124 P C 0.022 177.319 177.300 -0.005 0.000 1.189 124 P CA 1.939 65.037 63.100 -0.004 0.000 0.780 124 P CB -0.180 31.519 31.700 -0.001 0.000 0.772 125 G N 3.237 112.032 108.800 -0.007 0.000 2.194 125 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.236 125 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.236 125 G C -0.088 174.806 174.900 -0.009 0.000 0.987 125 G CA -0.517 44.579 45.100 -0.007 0.000 0.635 125 G HN 0.238 8.523 8.290 -0.008 0.000 0.520 126 G N -0.175 108.619 108.800 -0.010 0.000 2.359 126 G HA2 -0.348 3.637 3.960 -0.013 0.000 0.298 126 G HA3 -0.348 3.604 3.960 -0.014 0.000 0.298 126 G C -0.454 174.441 174.900 -0.009 0.000 1.030 126 G CA 0.572 45.665 45.100 -0.012 0.000 1.149 126 G HN 0.111 8.202 8.290 -0.010 0.193 0.512 127 A N -0.683 122.132 122.820 -0.007 0.000 2.074 127 A HA -0.032 4.285 4.320 -0.006 0.000 0.200 127 A C -0.484 177.097 177.584 -0.005 0.000 1.335 127 A CA 0.862 52.896 52.037 -0.006 0.000 0.922 127 A CB 1.118 20.116 19.000 -0.005 0.000 0.972 127 A HN 0.074 8.220 8.150 -0.007 0.000 0.475 128 A N -0.174 122.643 122.820 -0.005 0.000 3.201 128 A HA 0.362 4.680 4.320 -0.003 0.000 0.312 128 A C -2.742 174.839 177.584 -0.004 0.000 1.011 128 A CA -2.588 49.447 52.037 -0.003 0.000 0.987 128 A CB -0.440 18.559 19.000 -0.002 0.000 1.060 128 A HN -0.084 8.063 8.150 -0.005 0.000 0.505 129 P HA 0.531 5.193 4.420 -0.007 -0.246 0.275 129 P C -1.092 176.206 177.300 -0.004 0.000 1.227 129 P CA -0.758 62.337 63.100 -0.007 0.000 0.781 129 P CB 0.987 32.680 31.700 -0.011 0.000 0.906 130 R N 1.108 121.607 120.500 -0.002 0.000 2.795 130 R HA 0.338 4.677 4.340 -0.001 0.000 0.275 130 R C -1.558 174.743 176.300 0.001 0.000 0.981 130 R CA -1.394 54.706 56.100 0.000 0.000 0.917 130 R CB 3.936 34.237 30.300 0.003 0.000 1.202 130 R HN -0.078 8.191 8.270 -0.003 0.000 0.469 131 S N 0.647 116.348 115.700 0.002 0.000 2.480 131 S HA 0.131 4.603 4.470 0.003 0.000 0.286 131 S C -0.810 173.794 174.600 0.008 0.000 1.180 131 S CA -0.497 57.706 58.200 0.004 0.000 1.075 131 S CB 0.831 64.032 63.200 0.002 0.000 0.996 131 S HN 0.254 8.564 8.310 0.001 0.000 0.487 132 R N 7.485 127.993 120.500 0.013 0.000 2.673 132 R HA 0.357 4.703 4.340 0.010 0.000 0.281 132 R C -2.340 173.971 176.300 0.018 0.000 0.991 132 R CA -1.163 54.946 56.100 0.015 0.000 0.896 132 R CB 3.901 34.214 30.300 0.021 0.000 1.201 132 R HN 0.332 8.610 8.270 0.014 0.000 0.457 133 K N 4.045 124.451 120.400 0.010 0.000 2.110 133 K HA 0.694 5.205 4.320 0.016 -0.182 0.263 133 K C -0.746 175.856 176.600 0.004 0.000 0.975 133 K CA -1.155 55.138 56.287 0.009 0.000 0.895 133 K CB 1.199 33.700 32.500 0.001 0.000 1.060 133 K HN 0.161 8.414 8.250 0.005 0.000 0.448 134 V N -0.822 119.097 119.914 0.009 0.000 2.655 134 V HA 0.237 4.342 4.120 -0.025 0.000 0.301 134 V C -1.314 174.778 176.094 -0.004 0.000 1.082 134 V CA -1.039 61.261 62.300 -0.001 0.000 0.899 134 V CB 3.032 34.871 31.823 0.026 0.000 1.014 134 V HN 0.610 8.811 8.190 0.017 0.000 0.429 135 R N 5.537 126.003 120.500 -0.057 0.000 2.202 135 R HA 0.307 4.881 4.340 0.038 -0.211 0.334 135 R C -0.718 175.597 176.300 0.024 0.000 1.036 135 R CA -0.692 55.379 56.100 -0.048 0.000 0.878 135 R CB 0.905 31.059 30.300 -0.243 0.000 1.067 135 R HN 0.164 8.373 8.270 -0.101 0.000 0.457 136 L N 4.995 126.321 121.223 0.172 0.000 2.305 136 L HA 0.355 4.825 4.340 0.217 0.000 0.284 136 L C -0.070 176.975 176.870 0.291 0.000 1.013 136 L CA -2.502 52.467 54.840 0.215 0.000 0.819 136 L CB 1.172 43.297 42.059 0.109 0.000 1.227 136 L HN 0.749 9.011 8.230 0.157 0.063 0.417 137 V N 1.746 121.874 119.914 0.357 0.000 2.516 137 V HA -0.188 3.916 4.120 -0.259 -0.139 0.240 137 V C 0.408 176.505 176.094 0.006 0.000 1.084 137 V CA 0.932 63.238 62.300 0.011 0.000 1.254 137 V CB -1.724 30.058 31.823 -0.068 0.000 1.224 137 V HN 0.827 9.298 8.190 0.468 0.000 0.480 138 A N 6.413 129.240 122.820 0.012 0.000 2.206 138 A HA -0.035 4.317 4.320 0.054 0.000 0.211 138 A C -0.185 177.404 177.584 0.008 0.000 1.158 138 A CA 0.787 52.842 52.037 0.029 0.000 0.761 138 A CB 0.259 19.280 19.000 0.035 0.000 0.801 138 A HN 0.106 8.259 8.150 0.018 0.008 0.473 139 S N -2.713 112.958 115.700 -0.049 0.000 2.605 139 S HA 0.226 4.684 4.470 -0.020 0.000 0.279 139 S C -2.619 171.920 174.600 -0.102 0.000 1.166 139 S CA 0.113 58.282 58.200 -0.051 0.000 0.975 139 S CB 1.683 64.860 63.200 -0.038 0.000 1.111 139 S HN -0.653 7.521 8.310 -0.100 0.077 0.465 140 c N 1.621 120.179 118.600 -0.070 0.000 3.236 140 c HA 0.317 4.816 4.570 -0.117 0.000 0.312 140 c C -2.042 172.026 174.090 -0.036 0.000 1.374 140 c CA -2.970 53.309 56.329 -0.084 0.000 1.455 140 c CB 4.397 46.851 42.510 -0.094 0.000 1.834 140 c HN 0.085 8.293 8.230 -0.036 0.000 0.460 141 K N -1.165 119.205 120.400 -0.050 0.000 2.375 141 K HA 0.370 4.715 4.320 0.041 0.000 0.249 141 K C -1.488 175.025 176.600 -0.146 0.000 0.942 141 K CA -1.655 54.612 56.287 -0.034 0.000 0.806 141 K CB 4.360 36.847 32.500 -0.021 0.000 1.227 141 K HN -0.035 8.171 8.250 -0.074 0.000 0.430 142 c N 3.119 121.512 118.600 -0.346 0.000 2.345 142 c HA -0.049 4.286 4.570 -0.392 0.000 0.349 142 c C -0.740 173.000 174.090 -0.584 0.000 1.130 142 c CA 0.346 56.263 56.329 -0.687 0.000 1.574 142 c CB -1.958 39.561 42.510 -1.652 0.000 2.108 142 c HN 0.419 8.509 8.230 -0.232 0.000 0.516 143 K N 7.926 128.144 120.400 -0.304 0.000 2.426 143 K HA 0.276 4.446 4.320 -0.250 0.000 0.251 143 K C -0.435 176.065 176.600 -0.166 0.000 0.941 143 K CA -2.141 54.017 56.287 -0.216 0.000 0.808 143 K CB 3.193 35.612 32.500 -0.135 0.000 1.265 143 K HN -0.284 7.909 8.250 -0.232 -0.082 0.432 144 R N 0.000 120.379 120.500 -0.202 0.000 2.786 144 R HA 0.000 4.046 4.340 -0.491 0.000 0.208 144 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 144 R CB 0.000 30.237 30.300 -0.106 0.000 0.687 144 R HN 0.000 8.138 8.270 -0.220 0.000 0.535