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 2ko0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQSCSAYGC KNRYDKDKPV SFHKFPLTRP SLCKEWEAAV RRKNFKPTKY DATA SEQUENCE SSICSEHFTP DSFKRESNNK LLKENAVPTI FLELVPR 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 4.367 4.480 -0.188 0.000 0.227 1 M C 0.000 176.076 176.300 -0.373 0.000 1.140 1 M CA 0.000 55.123 55.300 -0.296 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 V N -4.184 115.635 119.914 -0.158 0.000 3.189 2 V HA 0.120 4.184 4.120 -0.093 0.000 0.366 2 V C -0.272 175.811 176.094 -0.017 0.000 1.313 2 V CA 0.724 62.977 62.300 -0.079 0.000 1.302 2 V CB -0.458 31.339 31.823 -0.043 0.000 1.260 2 V HN 0.221 8.347 8.190 -0.107 0.000 0.484 3 Q N -0.408 119.390 119.800 -0.003 0.000 2.606 3 Q HA 0.148 4.505 4.340 0.028 0.000 0.215 3 Q C -0.195 175.844 176.000 0.065 0.000 0.908 3 Q CA 0.775 56.598 55.803 0.033 0.000 0.908 3 Q CB 1.935 30.695 28.738 0.036 0.000 1.120 3 Q HN -0.090 8.076 8.270 -0.028 0.087 0.628 4 S N -2.923 112.838 115.700 0.101 0.000 2.614 4 S HA 0.061 4.620 4.470 0.148 0.000 0.280 4 S C -1.414 173.294 174.600 0.180 0.000 1.111 4 S CA -0.316 57.960 58.200 0.127 0.000 0.847 4 S CB 1.285 64.526 63.200 0.069 0.000 1.079 4 S HN -0.692 7.678 8.310 0.100 0.000 0.452 5 C N 1.594 120.992 119.300 0.164 0.000 2.563 5 C HA 0.355 4.989 4.460 0.291 0.000 0.358 5 C C 1.360 176.322 174.990 -0.047 0.000 1.336 5 C CA -0.715 58.376 59.018 0.121 0.000 2.454 5 C CB 0.886 28.655 27.740 0.048 0.000 2.448 5 C HN -0.225 8.085 8.230 0.133 0.000 0.670 6 S N 1.038 116.689 115.700 -0.082 0.000 2.603 6 S HA -0.165 4.283 4.470 -0.037 0.000 0.229 6 S C 0.441 174.702 174.600 -0.565 0.000 0.972 6 S CA 1.351 59.475 58.200 -0.127 0.000 0.935 6 S CB -0.071 63.266 63.200 0.228 0.000 0.769 6 S HN 0.468 8.780 8.310 0.004 0.000 0.536 7 A N 0.392 122.647 122.820 -0.941 0.000 2.260 7 A HA -0.046 3.031 4.320 -2.071 0.000 0.278 7 A C -1.088 176.204 177.584 -0.487 0.000 1.269 7 A CA -0.499 50.723 52.037 -1.358 0.000 0.824 7 A CB 0.705 18.742 19.000 -1.605 0.000 1.238 7 A HN -0.500 7.091 8.150 -0.750 0.109 0.507 8 Y N 0.136 120.179 120.300 -0.427 0.000 2.700 8 Y HA -0.084 4.360 4.550 -0.176 0.000 0.333 8 Y C 0.178 176.006 175.900 -0.120 0.000 1.036 8 Y CA -1.144 56.842 58.100 -0.190 0.000 1.287 8 Y CB -1.308 37.097 38.460 -0.092 0.000 1.132 8 Y HN 0.215 8.322 8.280 -0.289 0.000 0.510 9 G N 5.921 114.625 108.800 -0.160 0.000 2.176 9 G HA2 -0.279 3.599 3.960 -0.137 0.000 0.232 9 G HA3 -0.279 3.420 3.960 -0.435 0.000 0.232 9 G C -0.604 174.205 174.900 -0.151 0.000 0.986 9 G CA -0.116 44.842 45.100 -0.237 0.000 0.643 9 G HN -0.264 8.012 8.290 -0.023 0.000 0.522 10 C N 2.531 121.757 119.300 -0.124 0.000 2.756 10 C HA -0.008 4.417 4.460 -0.058 0.000 0.504 10 C C 0.461 175.444 174.990 -0.012 0.000 1.028 10 C CA -1.513 57.474 59.018 -0.053 0.000 1.167 10 C CB -3.161 24.596 27.740 0.029 0.000 1.444 10 C HN 0.145 8.222 8.230 -0.161 0.056 0.577 11 K N 8.067 128.459 120.400 -0.014 0.000 3.226 11 K HA 0.001 4.347 4.320 0.043 0.000 0.268 11 K C -0.406 176.214 176.600 0.034 0.000 1.217 11 K CA -0.487 55.813 56.287 0.020 0.000 1.242 11 K CB -1.033 31.472 32.500 0.009 0.000 1.389 11 K HN -0.043 8.136 8.250 -0.038 0.048 0.406 12 N N 2.114 120.837 118.700 0.038 0.000 2.843 12 N HA -0.062 4.690 4.740 0.020 0.000 0.284 12 N C -1.220 174.357 175.510 0.112 0.000 1.274 12 N CA -0.934 52.135 53.050 0.032 0.000 1.045 12 N CB -0.976 37.487 38.487 -0.041 0.000 1.370 12 N HN -0.417 7.867 8.380 0.037 0.118 0.525 13 R N 0.205 120.784 120.500 0.132 0.000 2.489 13 R HA -0.415 4.043 4.340 0.196 0.000 0.287 13 R C -0.090 176.348 176.300 0.230 0.000 0.902 13 R CA 0.213 56.413 56.100 0.167 0.000 1.136 13 R CB -0.414 29.943 30.300 0.096 0.000 0.872 13 R HN -0.702 7.496 8.270 0.093 0.128 0.421 14 Y N 5.628 126.041 120.300 0.190 0.000 2.771 14 Y HA -0.344 4.425 4.550 0.365 0.000 0.393 14 Y C -0.642 175.308 175.900 0.083 0.000 1.281 14 Y CA 1.607 59.815 58.100 0.180 0.000 1.664 14 Y CB -0.382 38.073 38.460 -0.008 0.000 1.142 14 Y HN 0.341 8.788 8.280 0.279 0.000 0.510 15 D N 6.122 126.722 120.400 0.334 0.000 2.473 15 D HA 0.153 4.892 4.640 0.165 0.000 0.253 15 D C 0.002 176.410 176.300 0.181 0.000 1.233 15 D CA -1.505 52.609 54.000 0.191 0.000 0.908 15 D CB 1.826 42.688 40.800 0.104 0.000 1.170 15 D HN -0.012 8.532 8.370 0.290 0.000 0.558 16 K N 5.822 126.319 120.400 0.163 0.000 2.211 16 K HA -0.290 4.136 4.320 0.176 0.000 0.204 16 K C 0.106 176.749 176.600 0.073 0.000 1.047 16 K CA 2.384 58.744 56.287 0.122 0.000 0.935 16 K CB -0.469 32.069 32.500 0.062 0.000 0.728 16 K HN 0.410 8.741 8.250 0.134 0.000 0.452 17 D N -0.867 119.567 120.400 0.056 0.000 2.178 17 D HA -0.097 4.559 4.640 0.028 0.000 0.202 17 D C 0.324 176.640 176.300 0.027 0.000 0.974 17 D CA 2.128 56.148 54.000 0.034 0.000 0.841 17 D CB 0.481 41.297 40.800 0.026 0.000 0.953 17 D HN -0.581 7.996 8.370 0.062 -0.169 0.478 18 K N -0.118 120.300 120.400 0.031 0.000 2.174 18 K HA 0.355 4.676 4.320 0.001 0.000 0.275 18 K C -1.747 174.854 176.600 0.002 0.000 1.015 18 K CA -2.393 53.898 56.287 0.008 0.000 0.933 18 K CB 0.813 33.310 32.500 -0.005 0.000 1.025 18 K HN -0.428 7.811 8.250 0.048 0.039 0.463 19 P HA 0.113 4.532 4.420 -0.001 0.000 0.238 19 P C -1.909 175.357 177.300 -0.056 0.000 1.794 19 P CA -0.344 62.746 63.100 -0.016 0.000 1.088 19 P CB -2.145 29.553 31.700 -0.002 0.000 1.923 20 V N -1.328 118.532 119.914 -0.090 0.000 3.012 20 V HA 0.728 4.733 4.120 -0.192 0.000 0.307 20 V C -2.145 173.800 176.094 -0.248 0.000 1.166 20 V CA -2.244 59.936 62.300 -0.201 0.000 0.974 20 V CB 3.746 35.392 31.823 -0.295 0.000 1.040 20 V HN -0.434 7.688 8.190 -0.047 0.040 0.428 21 S N 0.716 116.202 115.700 -0.357 0.000 2.638 21 S HA 0.385 4.717 4.470 -0.229 0.000 0.302 21 S C -1.323 172.850 174.600 -0.712 0.000 1.096 21 S CA -1.924 56.057 58.200 -0.365 0.000 0.953 21 S CB 2.945 65.999 63.200 -0.243 0.000 1.107 21 S HN -0.053 8.035 8.310 -0.370 0.000 0.503 22 F N -0.484 119.057 119.950 -0.681 0.000 2.497 22 F HA 0.760 5.011 4.527 -0.736 -0.165 0.331 22 F C -0.555 174.794 175.800 -0.752 0.000 1.060 22 F CA -0.508 57.080 58.000 -0.686 0.000 0.989 22 F CB 4.128 42.911 39.000 -0.362 0.000 1.245 22 F HN -0.416 7.809 8.300 -0.125 0.000 0.486 23 H N -2.370 116.902 119.070 0.337 0.000 2.918 23 H HA 0.347 5.036 4.556 0.222 0.000 0.303 23 H C -1.867 173.640 175.328 0.299 0.000 1.380 23 H CA -1.191 55.014 56.048 0.261 0.000 1.134 23 H CB 2.342 32.224 29.762 0.198 0.000 1.842 23 H HN 0.912 9.194 8.280 0.168 0.098 0.533 24 K N -1.836 118.789 120.400 0.376 0.000 2.258 24 K HA 0.376 5.070 4.320 0.398 -0.135 0.236 24 K C -0.559 176.187 176.600 0.244 0.000 1.008 24 K CA -1.786 54.697 56.287 0.325 0.000 0.869 24 K CB 2.889 35.533 32.500 0.239 0.000 1.171 24 K HN -0.100 8.348 8.250 0.331 0.000 0.447 25 F N 0.624 120.601 119.950 0.044 0.000 2.539 25 F HA -0.063 4.265 4.527 -0.331 0.000 0.340 25 F C -0.642 174.952 175.800 -0.344 0.000 1.185 25 F CA -0.337 57.529 58.000 -0.223 0.000 1.333 25 F CB 0.069 38.941 39.000 -0.214 0.000 1.152 25 F HN -0.193 8.423 8.300 0.527 0.000 0.602 26 P HA 0.026 4.309 4.420 -0.227 0.000 0.249 26 P C -0.768 176.411 177.300 -0.202 0.000 1.737 26 P CA 0.046 62.941 63.100 -0.341 0.000 1.128 26 P CB -1.342 30.049 31.700 -0.514 0.000 1.942 27 L N 3.100 124.250 121.223 -0.121 0.000 2.275 27 L HA -0.143 4.106 4.340 -0.151 0.000 0.215 27 L C 1.093 177.906 176.870 -0.095 0.000 1.119 27 L CA 2.176 56.945 54.840 -0.119 0.000 0.790 27 L CB -0.338 41.658 42.059 -0.105 0.000 0.919 27 L HN 0.184 8.330 8.230 -0.087 0.032 0.443 28 T N -7.387 107.120 114.554 -0.079 0.000 3.144 28 T HA -0.067 4.253 4.350 -0.049 0.000 0.249 28 T C 0.328 174.989 174.700 -0.064 0.000 1.089 28 T CA 0.185 62.250 62.100 -0.057 0.000 0.989 28 T CB 0.236 69.082 68.868 -0.038 0.000 0.992 28 T HN -0.302 7.856 8.240 -0.082 0.032 0.540 29 R N 1.162 121.606 120.500 -0.093 0.000 2.638 29 R HA 0.548 4.852 4.340 -0.061 0.000 0.261 29 R C -1.965 174.272 176.300 -0.106 0.000 1.515 29 R CA -2.671 53.376 56.100 -0.089 0.000 1.623 29 R CB 0.859 31.099 30.300 -0.100 0.000 1.347 29 R HN -0.341 7.640 8.270 -0.117 0.219 0.705 30 P HA -0.182 4.178 4.420 -0.101 0.000 0.214 30 P C 1.078 178.347 177.300 -0.051 0.000 1.169 30 P CA 2.744 65.797 63.100 -0.078 0.000 0.908 30 P CB 0.077 31.740 31.700 -0.060 0.000 0.791 31 S N -1.560 114.124 115.700 -0.028 0.000 2.365 31 S HA -0.255 4.219 4.470 0.006 0.000 0.225 31 S C 2.315 176.927 174.600 0.019 0.000 1.039 31 S CA 2.901 61.102 58.200 0.000 0.000 1.033 31 S CB -0.576 62.627 63.200 0.004 0.000 0.887 31 S HN 0.099 8.391 8.310 -0.029 0.000 0.447 32 L N 1.895 123.119 121.223 0.002 0.000 2.093 32 L HA -0.114 4.488 4.340 0.103 -0.200 0.208 32 L C 2.908 179.758 176.870 -0.033 0.000 1.085 32 L CA 2.549 57.413 54.840 0.039 0.000 0.755 32 L CB -0.810 41.262 42.059 0.022 0.000 0.904 32 L HN -0.183 8.034 8.230 -0.019 0.001 0.435 33 C N -0.699 118.491 119.300 -0.183 0.000 2.425 33 C HA -0.428 3.522 4.460 -0.851 0.000 0.277 33 C C 2.073 177.082 174.990 0.032 0.000 1.280 33 C CA 4.334 63.172 59.018 -0.300 0.000 1.744 33 C CB -0.276 27.365 27.740 -0.164 0.000 1.989 33 C HN 0.450 8.364 8.230 -0.131 0.237 0.491 34 K N 0.034 120.479 120.400 0.075 0.000 2.148 34 K HA -0.268 4.144 4.320 0.154 0.000 0.204 34 K C 1.627 178.367 176.600 0.234 0.000 1.050 34 K CA 2.934 59.306 56.287 0.141 0.000 0.942 34 K CB -0.189 32.353 32.500 0.071 0.000 0.724 34 K HN 0.412 8.444 8.250 0.020 0.230 0.446 35 E N -1.831 118.529 120.200 0.266 0.000 2.347 35 E HA -0.202 4.266 4.350 0.196 0.000 0.196 35 E C 1.773 178.595 176.600 0.370 0.000 1.008 35 E CA 1.952 58.513 56.400 0.268 0.000 0.852 35 E CB -1.191 28.632 29.700 0.204 0.000 0.783 35 E HN -0.328 8.038 8.360 0.241 0.138 0.505 36 W N -0.585 120.795 121.300 0.134 0.000 2.374 36 W HA -0.176 4.483 4.660 -0.001 0.000 0.288 36 W C 1.663 178.340 176.519 0.263 0.000 1.218 36 W CA 1.319 58.754 57.345 0.149 0.000 1.245 36 W CB -0.634 28.944 29.460 0.197 0.000 1.126 36 W HN -0.482 7.993 8.180 0.734 0.145 0.545 37 E N -2.598 117.946 120.200 0.574 0.000 2.110 37 E HA -0.360 4.474 4.350 0.808 0.000 0.193 37 E C 2.217 179.048 176.600 0.385 0.000 0.988 37 E CA 2.815 59.570 56.400 0.592 0.000 0.804 37 E CB -0.878 29.102 29.700 0.467 0.000 0.745 37 E HN -0.459 8.083 8.360 0.537 0.140 0.458 38 A N -1.873 121.100 122.820 0.255 0.000 2.070 38 A HA -0.127 4.284 4.320 0.151 0.000 0.220 38 A C 0.644 178.285 177.584 0.094 0.000 1.159 38 A CA 2.097 54.224 52.037 0.149 0.000 0.656 38 A CB -0.771 18.290 19.000 0.102 0.000 0.800 38 A HN -0.536 7.624 8.150 0.269 0.151 0.453 39 A N -3.523 119.335 122.820 0.063 0.000 2.021 39 A HA -0.089 4.186 4.320 -0.074 0.000 0.216 39 A C -0.128 177.564 177.584 0.181 0.000 1.163 39 A CA 1.533 53.535 52.037 -0.057 0.000 0.676 39 A CB 0.643 19.317 19.000 -0.545 0.000 0.818 39 A HN -0.498 7.553 8.150 0.119 0.171 0.453 40 V N -1.613 118.437 119.914 0.227 0.000 3.099 40 V HA 0.003 4.201 4.120 0.129 0.000 0.387 40 V C -0.108 176.046 176.094 0.100 0.000 1.358 40 V CA -0.921 61.428 62.300 0.081 0.000 1.528 40 V CB -2.076 29.488 31.823 -0.432 0.000 1.342 40 V HN -0.798 7.378 8.190 0.240 0.158 0.513 41 R N 0.585 121.146 120.500 0.102 0.000 2.395 41 R HA -0.208 4.198 4.340 0.110 0.000 0.202 41 R C -0.443 175.855 176.300 -0.004 0.000 1.088 41 R CA 0.386 56.528 56.100 0.069 0.000 1.090 41 R CB -0.939 29.390 30.300 0.048 0.000 0.876 41 R HN -0.543 7.676 8.270 0.118 0.122 0.477 42 R N -0.210 120.258 120.500 -0.053 0.000 2.668 42 R HA 0.141 4.364 4.340 -0.195 0.000 0.279 42 R C -0.108 176.173 176.300 -0.032 0.000 0.976 42 R CA -0.947 55.050 56.100 -0.173 0.000 0.978 42 R CB 1.452 31.471 30.300 -0.469 0.000 1.133 42 R HN -0.944 7.174 8.270 -0.019 0.141 0.484 43 K N 3.250 123.622 120.400 -0.048 0.000 2.063 43 K HA -0.206 4.146 4.320 0.054 0.000 0.208 43 K C 0.349 176.989 176.600 0.066 0.000 1.048 43 K CA 2.443 58.742 56.287 0.021 0.000 0.928 43 K CB 0.068 32.567 32.500 -0.003 0.000 0.713 43 K HN 0.467 8.652 8.250 -0.108 0.000 0.442 44 N N -0.784 117.931 118.700 0.024 0.000 3.193 44 N HA -0.081 4.712 4.740 0.089 0.000 0.312 44 N C -1.393 174.182 175.510 0.108 0.000 1.261 44 N CA -0.718 52.372 53.050 0.067 0.000 1.208 44 N CB -2.230 36.289 38.487 0.053 0.000 1.471 44 N HN 0.007 8.349 8.380 -0.049 0.009 0.548 45 F N 3.301 123.264 119.950 0.023 0.000 2.533 45 F HA -0.154 4.410 4.527 0.062 0.000 0.378 45 F C 0.006 175.843 175.800 0.060 0.000 1.070 45 F CA 0.762 58.793 58.000 0.051 0.000 1.172 45 F CB 0.393 39.424 39.000 0.053 0.000 1.085 45 F HN -0.246 8.146 8.300 0.281 0.077 0.552 46 K N 8.012 128.467 120.400 0.091 0.000 2.202 46 K HA 0.071 4.484 4.320 0.155 0.000 0.238 46 K C -2.210 174.583 176.600 0.321 0.000 1.070 46 K CA -1.061 55.315 56.287 0.149 0.000 0.859 46 K CB -0.320 32.195 32.500 0.025 0.000 1.140 46 K HN 0.132 8.256 8.250 -0.210 0.000 0.515 47 P HA -0.098 4.446 4.420 0.208 0.000 0.270 47 P C -0.644 176.823 177.300 0.279 0.000 1.216 47 P CA 0.233 63.475 63.100 0.238 0.000 0.788 47 P CB 0.402 32.216 31.700 0.190 0.000 0.883 48 T N -2.431 112.212 114.554 0.148 0.000 2.801 48 T HA -0.032 4.298 4.350 -0.034 0.000 0.324 48 T C 1.528 175.969 174.700 -0.431 0.000 1.088 48 T CA -1.564 60.483 62.100 -0.089 0.000 0.975 48 T CB 1.341 70.164 68.868 -0.074 0.000 1.316 48 T HN -0.140 8.187 8.240 0.144 0.000 0.533 49 K N -0.990 118.858 120.400 -0.921 0.000 2.589 49 K HA -0.245 2.816 4.320 -2.099 0.000 0.195 49 K C 1.011 177.451 176.600 -0.266 0.000 1.040 49 K CA 2.272 57.943 56.287 -1.028 0.000 0.950 49 K CB -1.471 30.564 32.500 -0.775 0.000 0.781 49 K HN 0.572 8.363 8.250 -0.766 0.000 0.486 50 Y N -1.645 118.618 120.300 -0.062 0.000 2.448 50 Y HA -0.190 4.392 4.550 0.054 0.000 0.289 50 Y C 0.284 176.258 175.900 0.124 0.000 1.114 50 Y CA 1.886 60.010 58.100 0.041 0.000 1.235 50 Y CB 0.510 38.977 38.460 0.011 0.000 1.045 50 Y HN -0.858 7.326 8.280 -0.006 0.093 0.554 51 S N -1.348 114.539 115.700 0.311 0.000 2.617 51 S HA -0.033 4.587 4.470 0.250 0.000 0.259 51 S C -1.024 173.817 174.600 0.402 0.000 1.301 51 S CA 0.053 58.438 58.200 0.309 0.000 0.984 51 S CB 1.551 64.920 63.200 0.282 0.000 0.954 51 S HN -0.212 8.141 8.310 0.255 0.109 0.572 52 S N -0.862 115.064 115.700 0.377 0.000 2.509 52 S HA 0.626 5.468 4.470 0.473 -0.089 0.297 52 S C -1.167 173.804 174.600 0.619 0.000 1.118 52 S CA -0.956 57.527 58.200 0.472 0.000 1.074 52 S CB 2.419 65.848 63.200 0.381 0.000 1.038 52 S HN 0.041 8.532 8.310 0.302 0.000 0.498 53 I N 0.061 120.987 120.570 0.594 0.000 2.982 53 I HA 0.273 4.655 4.170 0.353 0.000 0.312 53 I C -1.167 175.014 176.117 0.106 0.000 1.041 53 I CA -1.099 60.465 61.300 0.440 0.000 1.053 53 I CB 3.809 42.138 38.000 0.548 0.000 1.248 53 I HN 0.846 9.289 8.210 0.595 0.124 0.471 54 C N -0.492 118.640 119.300 -0.280 0.000 2.470 54 C HA 1.038 5.111 4.460 -0.955 -0.186 0.341 54 C C 1.875 176.750 174.990 -0.193 0.000 1.190 54 C CA -3.170 55.421 59.018 -0.713 0.000 1.904 54 C CB 2.636 29.564 27.740 -1.352 0.000 2.354 54 C HN 0.574 8.789 8.230 -0.025 0.000 0.509 55 S N 3.656 119.328 115.700 -0.046 0.000 2.369 55 S HA -0.457 4.347 4.470 0.556 0.000 0.225 55 S C 1.687 176.209 174.600 -0.131 0.000 1.043 55 S CA 3.838 62.099 58.200 0.101 0.000 1.074 55 S CB -0.352 62.728 63.200 -0.199 0.000 0.962 55 S HN 0.551 8.564 8.310 -0.331 0.098 0.433 56 E N 0.297 120.310 120.200 -0.312 0.000 2.324 56 E HA -0.358 3.889 4.350 -0.172 0.000 0.205 56 E C 1.195 177.485 176.600 -0.517 0.000 1.031 56 E CA 2.341 58.510 56.400 -0.385 0.000 0.836 56 E CB -1.041 28.358 29.700 -0.502 0.000 0.742 56 E HN 0.325 8.487 8.360 -0.329 0.000 0.491 57 H N -3.696 115.029 119.070 -0.574 0.000 2.535 57 H HA 0.033 4.440 4.556 -0.248 0.000 0.273 57 H C -0.642 174.288 175.328 -0.663 0.000 0.983 57 H CA 1.517 57.217 56.048 -0.581 0.000 1.238 57 H CB 0.976 30.416 29.762 -0.536 0.000 1.412 57 H HN -0.708 6.904 8.280 -0.987 0.076 0.562 58 F N -3.358 116.577 119.950 -0.023 0.000 2.640 58 F HA 0.213 4.607 4.527 -0.223 0.000 0.324 58 F C -1.869 173.800 175.800 -0.218 0.000 1.077 58 F CA -2.327 55.578 58.000 -0.159 0.000 0.965 58 F CB 1.087 39.970 39.000 -0.194 0.000 1.351 58 F HN -0.077 7.605 8.300 -0.785 0.147 0.487 59 T N -3.819 110.688 114.554 -0.078 0.000 2.907 59 T HA 0.110 4.271 4.350 -0.314 0.000 0.298 59 T C -0.278 174.034 174.700 -0.648 0.000 1.017 59 T CA -2.587 59.336 62.100 -0.295 0.000 1.118 59 T CB -0.489 68.260 68.868 -0.197 0.000 0.948 59 T HN -0.038 8.189 8.240 -0.022 0.000 0.531 60 P HA -0.299 1.852 4.420 -3.781 0.000 0.217 60 P C 0.926 177.895 177.300 -0.552 0.000 1.151 60 P CA 2.409 64.629 63.100 -1.467 0.000 0.849 60 P CB -0.089 31.229 31.700 -0.637 0.000 0.787 61 D N -2.522 117.687 120.400 -0.320 0.000 2.123 61 D HA -0.254 4.330 4.640 -0.094 0.000 0.196 61 D C 1.201 177.442 176.300 -0.097 0.000 0.992 61 D CA 3.653 57.566 54.000 -0.144 0.000 0.833 61 D CB -0.754 39.978 40.800 -0.114 0.000 0.954 61 D HN 0.266 8.410 8.370 -0.337 0.024 0.455 62 S N -3.588 112.035 115.700 -0.128 0.000 2.575 62 S HA 0.003 4.439 4.470 -0.057 0.000 0.215 62 S C 0.492 175.050 174.600 -0.070 0.000 0.966 62 S CA -0.546 57.603 58.200 -0.084 0.000 0.911 62 S CB -0.151 62.996 63.200 -0.089 0.000 0.780 62 S HN -0.365 7.711 8.310 -0.194 0.117 0.514 63 F N -0.854 119.043 119.950 -0.088 0.000 2.063 63 F HA -0.406 4.064 4.527 -0.095 0.000 0.297 63 F C 0.452 176.099 175.800 -0.255 0.000 1.099 63 F CA 2.620 60.551 58.000 -0.115 0.000 1.220 63 F CB 0.063 39.082 39.000 0.033 0.000 0.972 63 F HN -0.522 7.518 8.300 -0.078 0.214 0.487 64 K N -6.628 113.819 120.400 0.079 0.000 2.013 64 K HA 0.093 4.373 4.320 -0.067 0.000 0.256 64 K C 0.390 177.010 176.600 0.033 0.000 0.608 64 K CA -0.771 55.523 56.287 0.012 0.000 0.474 64 K CB 0.186 32.726 32.500 0.067 0.000 1.490 64 K HN -0.555 7.773 8.250 0.129 0.000 0.446 65 R N -0.148 120.379 120.500 0.044 0.000 2.293 65 R HA -0.207 4.272 4.340 0.023 -0.125 0.219 65 R C 0.793 177.120 176.300 0.044 0.000 1.091 65 R CA 2.492 58.615 56.100 0.038 0.000 1.004 65 R CB -0.720 29.605 30.300 0.041 0.000 0.865 65 R HN 0.478 8.782 8.270 0.056 0.000 0.469 66 E N -2.396 117.843 120.200 0.066 0.000 2.494 66 E HA -0.057 4.326 4.350 0.054 0.000 0.193 66 E C 0.138 176.772 176.600 0.055 0.000 1.074 66 E CA 0.254 56.695 56.400 0.069 0.000 0.867 66 E CB -0.829 28.932 29.700 0.101 0.000 0.924 66 E HN 0.147 8.485 8.360 0.082 0.072 0.502 67 S N 0.423 116.147 115.700 0.040 0.000 2.269 67 S HA -0.182 4.437 4.470 0.017 -0.138 0.167 67 S C 0.540 175.147 174.600 0.011 0.000 1.319 67 S CA 1.841 60.053 58.200 0.019 0.000 2.086 67 S CB 0.542 63.745 63.200 0.005 0.000 0.582 67 S HN -0.180 7.955 8.310 0.040 0.199 0.360 68 N N 0.558 119.261 118.700 0.006 0.000 2.426 68 N HA 0.108 4.850 4.740 0.004 0.000 0.205 68 N C 0.721 176.235 175.510 0.007 0.000 1.040 68 N CA 1.855 54.908 53.050 0.004 0.000 0.990 68 N CB 0.668 39.154 38.487 -0.001 0.000 1.215 68 N HN -0.335 8.047 8.380 0.003 0.000 0.491 69 N N 0.396 119.099 118.700 0.005 0.000 2.426 69 N HA -0.003 4.742 4.740 0.007 0.000 0.205 69 N C -0.110 175.406 175.510 0.009 0.000 1.040 69 N CA 1.327 54.380 53.050 0.006 0.000 0.990 69 N CB 0.760 39.249 38.487 0.003 0.000 1.215 69 N HN 0.239 8.620 8.380 0.003 0.000 0.491 70 K N -1.912 118.492 120.400 0.007 0.000 2.608 70 K HA 0.185 4.514 4.320 0.016 0.000 0.209 70 K C -1.797 174.808 176.600 0.007 0.000 1.369 70 K CA -0.476 55.818 56.287 0.011 0.000 1.029 70 K CB 1.129 33.635 32.500 0.010 0.000 1.139 70 K HN 0.130 8.382 8.250 0.003 0.000 0.623 71 L N -3.543 117.680 121.223 -0.000 0.000 2.510 71 L HA 0.267 4.602 4.340 -0.008 0.000 0.252 71 L C -1.115 175.746 176.870 -0.015 0.000 1.091 71 L CA -1.166 53.667 54.840 -0.011 0.000 0.888 71 L CB 3.061 45.106 42.059 -0.024 0.000 1.507 71 L HN -0.809 7.422 8.230 0.000 0.000 0.407 72 L N -2.081 119.124 121.223 -0.030 0.000 2.472 72 L HA -0.192 4.130 4.340 -0.030 0.000 0.273 72 L C 0.198 177.063 176.870 -0.008 0.000 1.254 72 L CA 0.972 55.796 54.840 -0.027 0.000 0.823 72 L CB -0.038 42.002 42.059 -0.032 0.000 1.096 72 L HN 0.070 8.273 8.230 -0.045 0.000 0.521 73 K N -0.338 120.059 120.400 -0.005 0.000 2.349 73 K HA -0.020 4.300 4.320 -0.001 0.000 0.288 73 K C 1.268 177.882 176.600 0.023 0.000 1.058 73 K CA -1.436 54.852 56.287 0.002 0.000 0.953 73 K CB -0.806 31.689 32.500 -0.009 0.000 0.997 73 K HN -0.385 7.855 8.250 -0.016 0.000 0.477 74 E N 3.314 123.525 120.200 0.019 0.000 2.333 74 E HA -0.407 3.964 4.350 0.036 0.000 0.200 74 E C -0.665 175.961 176.600 0.044 0.000 1.010 74 E CA 2.875 59.292 56.400 0.029 0.000 0.841 74 E CB -1.104 28.603 29.700 0.012 0.000 0.757 74 E HN 0.433 8.797 8.360 0.008 0.000 0.508 75 N N -2.196 116.522 118.700 0.030 0.000 2.235 75 N HA 0.073 4.833 4.740 0.032 0.000 0.209 75 N C -1.575 173.946 175.510 0.019 0.000 1.122 75 N CA -0.060 53.005 53.050 0.024 0.000 0.845 75 N CB 0.116 38.607 38.487 0.007 0.000 1.004 75 N HN -0.364 7.958 8.380 0.019 0.069 0.499 76 A N 0.166 123.007 122.820 0.035 0.000 2.318 76 A HA 0.389 4.692 4.320 -0.028 0.000 0.317 76 A C -2.676 174.923 177.584 0.025 0.000 1.159 76 A CA -1.104 50.935 52.037 0.002 0.000 0.799 76 A CB 2.392 21.379 19.000 -0.022 0.000 1.194 76 A HN 0.081 8.081 8.150 0.058 0.184 0.479 77 V N 1.587 121.437 119.914 -0.107 0.000 2.709 77 V HA 0.448 4.285 4.120 -0.472 0.000 0.308 77 V C -2.589 173.183 176.094 -0.538 0.000 1.062 77 V CA -4.496 57.595 62.300 -0.348 0.000 0.901 77 V CB 3.742 35.465 31.823 -0.166 0.000 1.003 77 V HN 0.180 8.301 8.190 -0.115 0.000 0.425 78 P HA 0.040 4.396 4.420 -0.394 -0.172 0.250 78 P C -1.051 175.711 177.300 -0.897 0.000 1.161 78 P CA 0.582 63.233 63.100 -0.749 0.000 0.863 78 P CB -0.187 30.973 31.700 -0.899 0.000 0.827 79 T N 2.254 116.508 114.554 -0.500 0.000 2.990 79 T HA 0.131 4.194 4.350 -0.479 0.000 0.250 79 T C 1.437 176.009 174.700 -0.213 0.000 1.041 79 T CA 0.037 61.913 62.100 -0.373 0.000 1.010 79 T CB 0.877 69.611 68.868 -0.223 0.000 1.003 79 T HN -0.080 7.950 8.240 -0.350 0.000 0.499 80 I N 1.997 122.475 120.570 -0.152 0.000 3.456 80 I HA -0.275 3.874 4.170 -0.035 0.000 0.291 80 I C 0.412 176.638 176.117 0.182 0.000 1.307 80 I CA 0.579 61.866 61.300 -0.021 0.000 1.333 80 I CB -1.600 36.356 38.000 -0.073 0.000 1.032 80 I HN -0.764 7.272 8.210 -0.216 0.044 0.506 81 F N -0.960 118.986 119.950 -0.006 0.000 2.063 81 F HA -0.297 4.334 4.527 0.173 0.000 0.298 81 F C 0.658 176.469 175.800 0.018 0.000 1.109 81 F CA 1.707 59.717 58.000 0.016 0.000 1.212 81 F CB 0.032 38.965 39.000 -0.110 0.000 0.973 81 F HN -0.355 7.855 8.300 0.042 0.115 0.480 82 L N -6.211 115.128 121.223 0.194 0.000 2.940 82 L HA 0.090 4.455 4.340 0.041 0.000 0.270 82 L C 0.046 176.949 176.870 0.055 0.000 1.030 82 L CA -1.201 53.686 54.840 0.079 0.000 0.928 82 L CB 1.133 43.216 42.059 0.041 0.000 1.506 82 L HN -0.720 7.624 8.230 0.191 0.000 0.405 83 E N 0.264 120.478 120.200 0.022 0.000 2.046 83 E HA -0.149 4.208 4.350 0.012 0.000 0.190 83 E C 0.521 177.143 176.600 0.037 0.000 0.982 83 E CA 2.286 58.696 56.400 0.017 0.000 0.800 83 E CB 0.576 30.277 29.700 0.002 0.000 0.756 83 E HN 0.027 8.389 8.360 0.003 0.000 0.449 84 L N -5.832 115.423 121.223 0.053 0.000 1.509 84 L HA 0.088 4.487 4.340 0.099 0.000 0.076 84 L C -2.294 174.664 176.870 0.147 0.000 1.566 84 L CA 0.520 55.412 54.840 0.087 0.000 1.065 84 L CB 1.218 43.312 42.059 0.058 0.000 2.100 84 L HN -0.557 7.694 8.230 0.035 0.000 0.434 85 V N -0.214 119.759 119.914 0.099 0.000 2.711 85 V HA 0.403 4.630 4.120 0.177 0.000 0.304 85 V C -2.497 173.600 176.094 0.004 0.000 1.097 85 V CA -2.481 59.893 62.300 0.123 0.000 0.906 85 V CB 1.868 33.804 31.823 0.188 0.000 1.015 85 V HN -0.374 7.850 8.190 0.057 0.000 0.427 86 P HA 0.644 5.019 4.420 -0.076 0.000 0.274 86 P C -1.917 175.361 177.300 -0.037 0.000 1.256 86 P CA -0.193 62.849 63.100 -0.096 0.000 0.795 86 P CB 0.732 32.322 31.700 -0.184 0.000 1.038 87 R N 0.000 120.481 120.500 -0.032 0.000 2.786 87 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 87 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 87 R CB 0.000 30.300 30.300 0.000 0.000 0.687 87 R HN 0.000 8.245 8.270 -0.042 0.000 0.535