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 1x49_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS DTPGFYMDKL NKYRQMHGVA ITYKELSTSG PPHDRRFTFQ DATA SEQUENCE VLIDEKEFPE AKGRSKQEAR NAAAKLAVDI LDNENKVDCH TSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.805 117.506 115.700 0.002 0.000 2.605 2 S HA 0.480 4.951 4.470 0.002 0.000 0.308 2 S C -1.022 173.578 174.600 0.001 0.000 1.113 2 S CA 0.281 58.482 58.200 0.001 0.000 1.049 2 S CB 1.239 64.439 63.200 -0.000 0.000 1.001 2 S HN -0.095 8.216 8.310 0.002 0.000 0.480 3 S N 2.442 118.143 115.700 0.001 0.000 2.671 3 S HA 0.335 4.805 4.470 0.001 0.000 0.299 3 S C -0.086 174.515 174.600 0.001 0.000 1.116 3 S CA -0.139 58.062 58.200 0.001 0.000 0.912 3 S CB 1.056 64.257 63.200 0.001 0.000 1.130 3 S HN 0.229 8.540 8.310 0.002 0.000 0.501 4 G N 0.981 109.781 108.800 0.001 0.000 4.804 4 G HA2 0.180 4.141 3.960 0.001 0.000 0.310 4 G HA3 0.180 4.140 3.960 0.001 0.000 0.310 4 G C -1.063 173.837 174.900 0.000 0.000 1.389 4 G CA -0.132 44.968 45.100 0.001 0.000 1.106 4 G HN -0.015 8.275 8.290 0.000 0.000 0.595 5 S N 2.618 118.318 115.700 -0.000 0.000 2.532 5 S HA 0.226 4.695 4.470 -0.002 0.000 0.318 5 S C -0.986 173.612 174.600 -0.003 0.000 1.083 5 S CA -0.053 58.146 58.200 -0.002 0.000 1.131 5 S CB 0.511 63.710 63.200 -0.002 0.000 0.973 5 S HN -0.225 8.028 8.310 -0.000 0.057 0.468 6 S N 5.348 121.045 115.700 -0.004 0.000 2.571 6 S HA 0.286 4.750 4.470 -0.009 0.000 0.284 6 S C -1.194 173.401 174.600 -0.009 0.000 1.128 6 S CA -0.387 57.808 58.200 -0.007 0.000 0.970 6 S CB 2.025 65.222 63.200 -0.005 0.000 1.039 6 S HN 0.132 8.440 8.310 -0.003 0.000 0.485 7 G N 4.193 112.985 108.800 -0.014 0.000 2.916 7 G HA2 0.166 4.118 3.960 -0.012 0.000 0.144 7 G HA3 0.166 4.119 3.960 -0.012 0.000 0.144 7 G C 0.357 175.244 174.900 -0.020 0.000 1.484 7 G CA 0.402 45.494 45.100 -0.014 0.000 0.984 7 G HN 0.266 8.546 8.290 -0.016 0.000 0.720 8 M N 1.197 120.785 119.600 -0.020 0.000 2.098 8 M HA 0.051 4.516 4.480 -0.025 0.000 0.262 8 M C 0.489 176.768 176.300 -0.035 0.000 1.072 8 M CA 0.831 56.116 55.300 -0.025 0.000 1.133 8 M CB 0.564 33.152 32.600 -0.020 0.000 1.344 8 M HN -0.174 8.106 8.290 -0.017 0.000 0.414 9 A N -0.457 122.343 122.820 -0.033 0.000 2.306 9 A HA 0.286 4.574 4.320 -0.054 0.000 0.314 9 A C -1.221 176.334 177.584 -0.048 0.000 1.164 9 A CA -0.722 51.289 52.037 -0.042 0.000 0.822 9 A CB 0.912 19.894 19.000 -0.031 0.000 1.130 9 A HN -0.309 7.826 8.150 -0.025 0.000 0.496 10 S N 0.927 116.583 115.700 -0.073 0.000 2.438 10 S HA 0.268 4.710 4.470 -0.048 0.000 0.316 10 S C -0.319 174.244 174.600 -0.060 0.000 1.084 10 S CA -0.740 57.414 58.200 -0.075 0.000 1.107 10 S CB 0.784 63.904 63.200 -0.134 0.000 0.981 10 S HN 0.275 8.531 8.310 -0.091 0.000 0.466 11 D N 4.436 124.822 120.400 -0.024 0.000 3.058 11 D HA 0.233 4.866 4.640 -0.011 0.000 0.272 11 D C -0.594 175.716 176.300 0.016 0.000 1.350 11 D CA -1.134 52.862 54.000 -0.006 0.000 0.863 11 D CB -0.371 40.428 40.800 -0.001 0.000 1.064 11 D HN 0.315 8.675 8.370 -0.017 0.000 0.488 12 T N 2.545 117.120 114.554 0.036 0.000 2.928 12 T HA -0.049 4.339 4.350 0.064 0.000 0.305 12 T C -0.289 174.455 174.700 0.073 0.000 1.035 12 T CA -0.821 61.331 62.100 0.086 0.000 1.145 12 T CB 0.536 69.537 68.868 0.221 0.000 0.963 12 T HN -0.549 7.625 8.240 0.011 0.072 0.545 13 P HA -0.105 4.326 4.420 0.017 0.000 0.259 13 P C -0.450 176.861 177.300 0.019 0.000 1.635 13 P CA -0.041 63.071 63.100 0.020 0.000 1.199 13 P CB -1.277 30.423 31.700 0.001 0.000 1.850 14 G N 3.951 112.778 108.800 0.046 0.000 2.470 14 G HA2 -0.355 3.654 3.960 0.081 0.000 0.286 14 G HA3 -0.355 3.608 3.960 0.006 0.000 0.286 14 G C -0.465 174.478 174.900 0.071 0.000 1.115 14 G CA -0.067 45.064 45.100 0.053 0.000 1.122 14 G HN -0.020 8.281 8.290 0.059 0.025 0.522 15 F N 2.422 122.345 119.950 -0.046 0.000 2.051 15 F HA -0.403 4.072 4.527 -0.087 0.000 0.296 15 F C 0.435 176.180 175.800 -0.091 0.000 1.122 15 F CA 3.954 61.886 58.000 -0.114 0.000 1.201 15 F CB 0.515 39.377 39.000 -0.229 0.000 0.978 15 F HN -0.234 8.203 8.300 0.228 0.000 0.472 16 Y N -2.884 117.568 120.300 0.253 0.000 2.114 16 Y HA -0.469 4.174 4.550 0.154 0.000 0.284 16 Y C 2.392 178.310 175.900 0.030 0.000 1.143 16 Y CA 3.897 62.078 58.100 0.135 0.000 1.135 16 Y CB -0.583 37.952 38.460 0.125 0.000 0.980 16 Y HN -0.764 7.823 8.280 0.295 -0.130 0.499 17 M N -3.180 116.546 119.600 0.210 0.000 2.255 17 M HA -0.426 4.182 4.480 0.214 0.000 0.259 17 M C 1.726 178.059 176.300 0.056 0.000 1.071 17 M CA 3.567 58.949 55.300 0.136 0.000 1.074 17 M CB -0.493 32.135 32.600 0.047 0.000 1.384 17 M HN 0.037 8.472 8.290 0.240 0.000 0.415 18 D N -1.259 119.126 120.400 -0.025 0.000 2.194 18 D HA -0.094 4.513 4.640 -0.055 0.000 0.204 18 D C 1.964 178.219 176.300 -0.074 0.000 0.964 18 D CA 3.116 57.062 54.000 -0.090 0.000 0.846 18 D CB -0.474 40.205 40.800 -0.203 0.000 0.962 18 D HN -0.410 7.788 8.370 -0.036 0.150 0.490 19 K N -0.194 120.164 120.400 -0.069 0.000 2.148 19 K HA -0.269 4.024 4.320 -0.046 0.000 0.204 19 K C 2.142 178.777 176.600 0.057 0.000 1.050 19 K CA 2.693 58.973 56.287 -0.013 0.000 0.942 19 K CB -0.069 32.456 32.500 0.042 0.000 0.724 19 K HN -0.194 7.894 8.250 -0.069 0.120 0.446 20 L N -1.079 120.181 121.223 0.062 0.000 1.961 20 L HA -0.504 3.835 4.340 -0.002 0.000 0.210 20 L C 1.360 178.303 176.870 0.122 0.000 1.072 20 L CA 3.704 58.577 54.840 0.055 0.000 0.749 20 L CB -0.295 41.792 42.059 0.047 0.000 0.889 20 L HN -0.074 8.183 8.230 0.073 0.016 0.432 21 N N -1.497 117.266 118.700 0.105 0.000 2.060 21 N HA -0.480 4.327 4.740 0.112 0.000 0.195 21 N C 1.760 177.326 175.510 0.093 0.000 1.028 21 N CA 3.547 56.654 53.050 0.095 0.000 0.861 21 N CB -0.221 38.300 38.487 0.056 0.000 1.029 21 N HN -0.633 7.806 8.380 0.098 0.000 0.428 22 K N -1.660 118.785 120.400 0.075 0.000 2.286 22 K HA -0.378 3.968 4.320 0.043 0.000 0.203 22 K C 2.583 179.260 176.600 0.128 0.000 1.045 22 K CA 2.884 59.213 56.287 0.071 0.000 0.935 22 K CB -0.105 32.420 32.500 0.042 0.000 0.737 22 K HN -0.593 7.690 8.250 0.054 0.000 0.460 23 Y N -0.013 120.308 120.300 0.035 0.000 2.343 23 Y HA -0.135 4.499 4.550 0.140 0.000 0.294 23 Y C 0.569 176.513 175.900 0.073 0.000 1.122 23 Y CA 2.717 60.853 58.100 0.061 0.000 1.173 23 Y CB 1.023 39.464 38.460 -0.031 0.000 1.077 23 Y HN 0.043 8.269 8.280 0.242 0.199 0.542 24 R N -0.624 120.008 120.500 0.220 0.000 2.152 24 R HA -0.467 3.962 4.340 0.148 0.000 0.232 24 R C 2.257 178.576 176.300 0.031 0.000 1.117 24 R CA 3.561 59.739 56.100 0.129 0.000 0.981 24 R CB -0.604 29.779 30.300 0.139 0.000 0.870 24 R HN 0.254 8.610 8.270 0.270 0.076 0.451 25 Q N -1.894 117.921 119.800 0.024 0.000 2.061 25 Q HA -0.171 4.174 4.340 0.007 0.000 0.195 25 Q C 1.869 177.851 176.000 -0.031 0.000 0.967 25 Q CA 2.339 58.144 55.803 0.003 0.000 0.829 25 Q CB 0.038 28.782 28.738 0.011 0.000 0.900 25 Q HN -0.237 8.033 8.270 0.050 0.030 0.450 26 M N -1.880 117.694 119.600 -0.044 0.000 2.065 26 M HA -0.363 4.072 4.480 -0.075 0.000 0.259 26 M C 2.149 178.352 176.300 -0.163 0.000 1.071 26 M CA 3.035 58.283 55.300 -0.087 0.000 1.109 26 M CB 0.341 32.904 32.600 -0.061 0.000 1.313 26 M HN -0.647 7.632 8.290 -0.018 0.000 0.408 27 H N -5.143 113.709 119.070 -0.364 0.000 2.333 27 H HA -0.108 4.293 4.556 -0.258 0.000 0.302 27 H C 0.900 176.119 175.328 -0.182 0.000 1.075 27 H CA 1.633 57.469 56.048 -0.352 0.000 1.348 27 H CB 1.325 30.676 29.762 -0.685 0.000 1.393 27 H HN -0.070 8.113 8.280 -0.161 0.000 0.509 28 G N -0.688 108.103 108.800 -0.015 0.000 2.327 28 G HA2 -0.278 3.752 3.960 0.004 0.000 0.159 28 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.159 28 G C -1.036 173.888 174.900 0.039 0.000 1.056 28 G CA -0.300 44.805 45.100 0.007 0.000 0.751 28 G HN -0.337 7.827 8.290 -0.043 0.100 0.488 29 V N -4.895 115.056 119.914 0.061 0.000 3.211 29 V HA 0.500 4.670 4.120 0.083 0.000 0.319 29 V C -1.611 174.534 176.094 0.085 0.000 1.096 29 V CA -2.610 59.747 62.300 0.095 0.000 1.029 29 V CB 1.667 33.588 31.823 0.164 0.000 1.137 29 V HN -0.572 7.554 8.190 0.048 0.092 0.453 30 A N 0.634 123.503 122.820 0.080 0.000 2.256 30 A HA 0.555 4.915 4.320 0.067 0.000 0.317 30 A C -1.160 176.460 177.584 0.060 0.000 1.318 30 A CA -1.310 50.767 52.037 0.067 0.000 0.894 30 A CB 0.258 19.292 19.000 0.056 0.000 1.165 30 A HN 0.331 8.532 8.150 0.085 0.000 0.525 31 I N 4.835 125.441 120.570 0.059 0.000 2.336 31 I HA 0.566 4.951 4.170 -0.044 -0.241 0.292 31 I C -0.142 176.000 176.117 0.042 0.000 0.991 31 I CA -0.824 60.480 61.300 0.007 0.000 1.227 31 I CB 0.944 38.951 38.000 0.012 0.000 1.366 31 I HN 0.442 8.699 8.210 0.078 0.000 0.466 32 T N 8.228 122.758 114.554 -0.040 0.000 2.848 32 T HA 0.305 4.773 4.350 0.196 0.000 0.285 32 T C -1.705 172.975 174.700 -0.034 0.000 0.995 32 T CA -1.143 60.993 62.100 0.060 0.000 0.970 32 T CB 2.724 71.629 68.868 0.062 0.000 0.976 32 T HN 0.303 8.368 8.240 -0.113 0.107 0.441 33 Y N 5.021 125.362 120.300 0.068 0.000 2.504 33 Y HA 0.348 5.157 4.550 0.115 -0.190 0.339 33 Y C -0.388 175.607 175.900 0.159 0.000 0.974 33 Y CA -1.284 56.890 58.100 0.123 0.000 1.232 33 Y CB 0.277 38.811 38.460 0.124 0.000 1.108 33 Y HN 0.437 9.012 8.280 0.492 0.000 0.509 34 K N 5.093 125.615 120.400 0.203 0.000 2.297 34 K HA 0.051 4.429 4.320 0.097 0.000 0.286 34 K C -1.119 175.471 176.600 -0.017 0.000 1.053 34 K CA -0.744 55.600 56.287 0.095 0.000 0.940 34 K CB 1.795 34.312 32.500 0.028 0.000 1.019 34 K HN -0.177 8.153 8.250 0.135 0.000 0.475 35 E N 6.991 127.114 120.200 -0.129 0.000 1.996 35 E HA -0.033 3.383 4.350 -1.556 0.000 0.280 35 E C -0.670 175.629 176.600 -0.501 0.000 1.092 35 E CA -0.496 55.547 56.400 -0.596 0.000 0.862 35 E CB -0.036 29.531 29.700 -0.222 0.000 1.066 35 E HN 0.276 8.624 8.360 -0.019 0.000 0.396 36 L N 5.871 126.726 121.223 -0.613 0.000 2.475 36 L HA 0.152 4.372 4.340 -0.198 0.000 0.253 36 L C 0.581 177.315 176.870 -0.226 0.000 1.198 36 L CA -0.069 54.592 54.840 -0.299 0.000 0.814 36 L CB 0.422 42.361 42.059 -0.199 0.000 1.134 36 L HN -0.413 7.251 8.230 -0.943 0.000 0.478 37 S N -1.370 114.269 115.700 -0.101 0.000 2.634 37 S HA 0.007 4.458 4.470 -0.031 0.000 0.254 37 S C -0.417 174.203 174.600 0.032 0.000 1.299 37 S CA 0.161 58.343 58.200 -0.031 0.000 0.974 37 S CB 0.571 63.761 63.200 -0.016 0.000 1.001 37 S HN -0.006 8.252 8.310 -0.086 0.000 0.584 38 T N 2.049 116.653 114.554 0.083 0.000 2.867 38 T HA 0.360 4.920 4.350 0.146 -0.123 0.282 38 T C -0.699 174.015 174.700 0.023 0.000 1.000 38 T CA 0.637 62.805 62.100 0.114 0.000 1.042 38 T CB 1.018 70.003 68.868 0.195 0.000 0.973 38 T HN -0.052 8.228 8.240 0.067 0.000 0.465 39 S N 4.902 120.593 115.700 -0.015 0.000 2.571 39 S HA 0.269 4.721 4.470 -0.030 0.000 0.284 39 S C -1.138 173.419 174.600 -0.072 0.000 1.128 39 S CA -0.451 57.728 58.200 -0.035 0.000 0.970 39 S CB 2.454 65.642 63.200 -0.020 0.000 1.039 39 S HN 0.393 8.688 8.310 -0.024 0.000 0.485 40 G N 2.584 111.336 108.800 -0.080 0.000 2.357 40 G HA2 -0.116 3.792 3.960 -0.087 0.000 0.289 40 G HA3 -0.116 3.763 3.960 -0.135 0.000 0.289 40 G C -3.298 171.511 174.900 -0.152 0.000 1.302 40 G CA -0.619 44.413 45.100 -0.112 0.000 0.936 40 G HN -0.153 8.098 8.290 -0.064 0.000 0.513 41 P HA 0.394 4.675 4.420 -0.232 0.000 0.273 41 P C -1.599 175.457 177.300 -0.407 0.000 1.250 41 P CA -1.633 61.235 63.100 -0.387 0.000 0.793 41 P CB -0.323 30.912 31.700 -0.776 0.000 1.011 42 P HA -0.111 4.241 4.420 -0.114 0.000 0.217 42 P C 0.928 178.141 177.300 -0.146 0.000 1.151 42 P CA 1.947 64.949 63.100 -0.162 0.000 0.828 42 P CB 0.143 31.815 31.700 -0.047 0.000 0.788 43 H N -3.177 115.885 119.070 -0.013 0.000 2.307 43 H HA -0.057 4.495 4.556 -0.006 0.000 0.303 43 H C 0.421 175.734 175.328 -0.025 0.000 1.073 43 H CA 1.098 57.138 56.048 -0.013 0.000 1.338 43 H CB -0.424 29.331 29.762 -0.011 0.000 1.389 43 H HN -0.111 7.788 8.280 -0.636 0.000 0.503 44 D N 0.647 120.929 120.400 -0.197 0.000 2.349 44 D HA 0.020 4.643 4.640 -0.028 0.000 0.232 44 D C -1.380 174.794 176.300 -0.209 0.000 1.071 44 D CA -0.860 53.090 54.000 -0.085 0.000 0.832 44 D CB 0.613 41.449 40.800 0.061 0.000 1.086 44 D HN -0.192 7.631 8.370 -0.911 0.000 0.504 45 R N 2.962 123.329 120.500 -0.222 0.000 2.346 45 R HA 0.196 4.380 4.340 -0.261 0.000 0.311 45 R C -0.420 175.550 176.300 -0.549 0.000 0.983 45 R CA -1.684 54.217 56.100 -0.330 0.000 0.880 45 R CB 1.081 31.211 30.300 -0.285 0.000 1.100 45 R HN 0.147 8.309 8.270 -0.179 0.000 0.453 46 R N 2.957 123.190 120.500 -0.446 0.000 2.360 46 R HA 0.277 4.317 4.340 -0.500 0.000 0.318 46 R C -1.291 174.823 176.300 -0.310 0.000 0.950 46 R CA -1.918 53.943 56.100 -0.398 0.000 0.837 46 R CB 1.311 31.514 30.300 -0.163 0.000 1.165 46 R HN -0.191 7.898 8.270 -0.303 0.000 0.458 47 F N 5.397 125.404 119.950 0.094 0.000 2.420 47 F HA 0.208 4.779 4.527 0.073 0.000 0.352 47 F C 0.247 176.164 175.800 0.194 0.000 1.108 47 F CA -1.151 56.934 58.000 0.142 0.000 1.162 47 F CB -0.144 39.006 39.000 0.250 0.000 1.118 47 F HN -0.012 7.986 8.300 -0.503 0.000 0.510 48 T N 4.527 119.226 114.554 0.242 0.000 2.909 48 T HA 0.612 5.310 4.350 0.223 -0.214 0.286 48 T C -0.947 173.795 174.700 0.070 0.000 1.002 48 T CA 0.215 62.412 62.100 0.162 0.000 1.074 48 T CB 1.403 70.300 68.868 0.048 0.000 0.984 48 T HN -0.024 8.318 8.240 0.171 0.000 0.495 49 F N 1.921 121.927 119.950 0.093 0.000 2.645 49 F HA 0.496 5.198 4.527 0.088 -0.122 0.310 49 F C -2.293 173.547 175.800 0.066 0.000 1.102 49 F CA -1.060 56.995 58.000 0.092 0.000 0.952 49 F CB 5.353 44.426 39.000 0.121 0.000 1.326 49 F HN 0.614 9.091 8.300 0.295 0.000 0.456 50 Q N -2.766 117.180 119.800 0.242 0.000 2.482 50 Q HA 0.441 4.844 4.340 0.105 0.000 0.286 50 Q C -3.158 172.855 176.000 0.022 0.000 1.007 50 Q CA -1.110 54.762 55.803 0.115 0.000 0.801 50 Q CB 4.363 33.147 28.738 0.077 0.000 1.455 50 Q HN 0.093 8.538 8.270 0.291 0.000 0.398 51 V N 0.610 120.454 119.914 -0.116 0.000 2.769 51 V HA 0.827 4.880 4.120 -0.446 -0.201 0.312 51 V C -1.364 174.655 176.094 -0.125 0.000 1.058 51 V CA -1.944 60.136 62.300 -0.366 0.000 0.952 51 V CB 3.216 34.605 31.823 -0.723 0.000 1.019 51 V HN 0.338 8.496 8.190 -0.053 0.000 0.445 52 L N 3.253 124.398 121.223 -0.131 0.000 2.406 52 L HA 0.629 5.316 4.340 0.264 -0.189 0.270 52 L C -1.079 175.819 176.870 0.047 0.000 0.982 52 L CA -0.709 54.172 54.840 0.069 0.000 0.843 52 L CB 2.473 44.563 42.059 0.051 0.000 1.225 52 L HN 0.443 8.422 8.230 -0.265 0.093 0.412 53 I N 3.371 124.058 120.570 0.195 0.000 2.406 53 I HA 0.418 4.880 4.170 0.074 -0.247 0.290 53 I C -0.034 176.185 176.117 0.169 0.000 0.999 53 I CA -1.104 60.287 61.300 0.152 0.000 1.124 53 I CB 2.145 40.226 38.000 0.135 0.000 1.289 53 I HN -0.216 8.270 8.210 0.461 0.000 0.441 54 D N 7.414 127.883 120.400 0.115 0.000 2.699 54 D HA -0.328 4.360 4.640 0.080 0.000 0.239 54 D C -0.399 175.942 176.300 0.069 0.000 1.136 54 D CA 1.465 55.521 54.000 0.092 0.000 0.668 54 D CB -0.915 39.948 40.800 0.105 0.000 1.060 54 D HN 0.483 8.913 8.370 0.100 0.000 0.429 55 E N -5.744 114.494 120.200 0.062 0.000 2.791 55 E HA -0.390 3.985 4.350 0.042 0.000 0.271 55 E C -1.743 174.878 176.600 0.034 0.000 1.044 55 E CA 1.366 57.792 56.400 0.043 0.000 0.814 55 E CB -0.729 28.988 29.700 0.029 0.000 1.400 55 E HN 0.420 8.821 8.360 0.067 0.000 0.423 56 K N -0.798 119.636 120.400 0.057 0.000 2.156 56 K HA 0.137 4.433 4.320 -0.039 0.000 0.254 56 K C -1.421 175.196 176.600 0.029 0.000 0.950 56 K CA -0.969 55.318 56.287 -0.000 0.000 0.849 56 K CB 1.889 34.358 32.500 -0.052 0.000 1.100 56 K HN -0.724 7.445 8.250 0.100 0.142 0.434 57 E N 3.198 123.358 120.200 -0.067 0.000 2.081 57 E HA 0.122 4.517 4.350 0.075 0.000 0.276 57 E C -0.841 175.700 176.600 -0.099 0.000 0.950 57 E CA -0.659 55.731 56.400 -0.017 0.000 0.776 57 E CB 0.784 30.468 29.700 -0.027 0.000 1.094 57 E HN 0.235 8.524 8.360 -0.120 0.000 0.402 58 F N 6.263 126.179 119.950 -0.056 0.000 2.378 58 F HA 0.317 4.809 4.527 -0.058 0.000 0.325 58 F C -1.603 174.169 175.800 -0.046 0.000 1.097 58 F CA -2.015 55.948 58.000 -0.062 0.000 1.079 58 F CB 1.456 40.403 39.000 -0.088 0.000 1.240 58 F HN -0.239 8.270 8.300 0.349 0.000 0.519 59 P HA -0.004 4.439 4.420 0.038 0.000 0.268 59 P C -0.997 176.351 177.300 0.080 0.000 1.282 59 P CA -0.475 62.666 63.100 0.068 0.000 0.880 59 P CB -0.411 31.313 31.700 0.041 0.000 0.971 60 E N 3.459 123.700 120.200 0.068 0.000 2.504 60 E HA -0.314 4.205 4.350 0.094 -0.112 0.266 60 E C -1.272 175.371 176.600 0.072 0.000 1.239 60 E CA 0.461 56.906 56.400 0.076 0.000 1.064 60 E CB 0.516 30.250 29.700 0.056 0.000 0.996 60 E HN -0.196 8.197 8.360 0.055 0.000 0.479 61 A N -1.801 121.078 122.820 0.099 0.000 2.587 61 A HA 0.285 4.642 4.320 0.062 0.000 0.293 61 A C -2.339 175.316 177.584 0.119 0.000 1.087 61 A CA -0.745 51.345 52.037 0.088 0.000 0.692 61 A CB 3.102 22.146 19.000 0.074 0.000 1.291 61 A HN 0.615 8.746 8.150 0.136 0.101 0.407 62 K N -0.450 120.002 120.400 0.087 0.000 2.098 62 K HA 0.213 4.726 4.320 0.123 -0.119 0.261 62 K C 0.139 176.796 176.600 0.095 0.000 0.987 62 K CA -0.776 55.565 56.287 0.089 0.000 0.916 62 K CB 1.292 33.816 32.500 0.039 0.000 1.039 62 K HN 0.199 8.487 8.250 0.063 0.000 0.455 63 G N 0.533 109.397 108.800 0.107 0.000 2.755 63 G HA2 0.385 4.384 3.960 0.065 0.000 0.297 63 G HA3 0.385 4.428 3.960 0.130 -0.005 0.297 63 G C -1.381 173.559 174.900 0.068 0.000 1.441 63 G CA 0.114 45.273 45.100 0.097 0.000 0.964 63 G HN -0.260 8.099 8.290 0.115 0.000 0.540 64 R N 1.101 121.621 120.500 0.033 0.000 2.136 64 R HA -0.323 3.963 4.340 -0.089 0.000 0.242 64 R C 0.224 176.574 176.300 0.084 0.000 1.131 64 R CA 2.835 58.933 56.100 -0.004 0.000 0.937 64 R CB 0.073 30.387 30.300 0.024 0.000 0.863 64 R HN -0.205 8.281 8.270 0.038 -0.193 0.435 65 S N -6.131 109.701 115.700 0.221 0.000 2.648 65 S HA 0.232 5.173 4.470 0.785 0.000 0.305 65 S C -0.066 174.729 174.600 0.325 0.000 1.094 65 S CA -1.911 56.532 58.200 0.404 0.000 0.983 65 S CB 1.195 64.519 63.200 0.207 0.000 1.101 65 S HN -0.471 7.925 8.310 0.144 0.000 0.514 66 K N 2.647 123.165 120.400 0.196 0.000 2.077 66 K HA -0.386 3.950 4.320 0.027 0.000 0.213 66 K C 1.905 178.340 176.600 -0.275 0.000 1.051 66 K CA 3.778 60.004 56.287 -0.100 0.000 0.929 66 K CB -0.384 31.994 32.500 -0.203 0.000 0.715 66 K HN 0.601 8.933 8.250 0.136 0.000 0.451 67 Q N -1.233 118.486 119.800 -0.136 0.000 1.993 67 Q HA -0.390 3.829 4.340 -0.201 0.000 0.202 67 Q C 1.943 177.905 176.000 -0.063 0.000 0.984 67 Q CA 4.152 59.880 55.803 -0.125 0.000 0.837 67 Q CB -0.317 28.383 28.738 -0.062 0.000 0.902 67 Q HN 0.247 8.473 8.270 -0.065 0.005 0.423 68 E N -0.970 119.236 120.200 0.009 0.000 2.147 68 E HA -0.446 3.930 4.350 0.044 0.000 0.199 68 E C 2.050 178.684 176.600 0.057 0.000 1.005 68 E CA 3.191 59.618 56.400 0.045 0.000 0.810 68 E CB -0.350 29.388 29.700 0.065 0.000 0.736 68 E HN 0.321 8.698 8.360 0.028 0.000 0.460 69 A N -0.624 122.234 122.820 0.063 0.000 1.840 69 A HA -0.265 4.148 4.320 0.154 0.000 0.214 69 A C 1.918 179.541 177.584 0.064 0.000 1.198 69 A CA 2.963 55.077 52.037 0.129 0.000 0.608 69 A CB -0.629 18.573 19.000 0.337 0.000 0.839 69 A HN 0.249 8.328 8.150 0.056 0.105 0.443 70 R N -2.019 118.387 120.500 -0.157 0.000 2.096 70 R HA -0.496 3.884 4.340 0.068 0.000 0.240 70 R C 2.427 178.771 176.300 0.073 0.000 1.139 70 R CA 4.111 60.163 56.100 -0.081 0.000 0.952 70 R CB -0.270 29.856 30.300 -0.290 0.000 0.854 70 R HN 0.082 8.137 8.270 -0.359 0.000 0.436 71 N N -1.221 117.508 118.700 0.048 0.000 2.069 71 N HA -0.266 4.571 4.740 0.163 0.000 0.191 71 N C 1.779 177.373 175.510 0.140 0.000 1.031 71 N CA 3.022 56.150 53.050 0.129 0.000 0.852 71 N CB -0.330 38.233 38.487 0.126 0.000 1.018 71 N HN -0.055 8.320 8.380 -0.008 0.000 0.423 72 A N -0.590 122.289 122.820 0.098 0.000 1.845 72 A HA -0.283 4.074 4.320 0.061 0.000 0.215 72 A C 1.843 179.430 177.584 0.005 0.000 1.195 72 A CA 3.005 55.078 52.037 0.060 0.000 0.616 72 A CB -0.800 18.242 19.000 0.070 0.000 0.832 72 A HN -0.551 7.579 8.150 0.089 0.074 0.443 73 A N -1.673 121.179 122.820 0.052 0.000 1.958 73 A HA -0.364 3.974 4.320 0.030 0.000 0.221 73 A C 1.815 179.356 177.584 -0.072 0.000 1.178 73 A CA 2.846 54.902 52.037 0.031 0.000 0.642 73 A CB -0.488 18.579 19.000 0.112 0.000 0.816 73 A HN 0.070 8.279 8.150 0.098 0.000 0.453 74 A N -3.174 119.607 122.820 -0.065 0.000 1.930 74 A HA -0.264 3.909 4.320 -0.244 0.000 0.217 74 A C 1.468 178.842 177.584 -0.350 0.000 1.175 74 A CA 2.723 54.669 52.037 -0.152 0.000 0.627 74 A CB -0.774 18.252 19.000 0.042 0.000 0.815 74 A HN -0.131 7.935 8.150 0.025 0.099 0.443 75 K N -0.089 120.001 120.400 -0.517 0.000 2.044 75 K HA -0.307 2.709 4.320 -2.174 0.000 0.210 75 K C 2.342 178.633 176.600 -0.514 0.000 1.049 75 K CA 3.167 58.835 56.287 -1.030 0.000 0.927 75 K CB -0.316 31.766 32.500 -0.696 0.000 0.713 75 K HN -0.332 7.613 8.250 -0.294 0.129 0.443 76 L N -3.200 117.871 121.223 -0.253 0.000 2.093 76 L HA -0.313 3.969 4.340 -0.096 0.000 0.208 76 L C 2.160 179.010 176.870 -0.035 0.000 1.085 76 L CA 2.529 57.310 54.840 -0.099 0.000 0.755 76 L CB -0.464 41.588 42.059 -0.011 0.000 0.904 76 L HN -0.728 7.374 8.230 -0.214 0.000 0.435 77 A N -0.325 122.410 122.820 -0.140 0.000 1.832 77 A HA -0.376 4.056 4.320 0.186 0.000 0.214 77 A C 1.755 179.210 177.584 -0.214 0.000 1.200 77 A CA 2.984 54.841 52.037 -0.300 0.000 0.610 77 A CB -0.795 17.598 19.000 -1.013 0.000 0.842 77 A HN -0.731 7.201 8.150 -0.219 0.086 0.444 78 V N -1.393 118.356 119.914 -0.275 0.000 2.380 78 V HA -0.651 3.329 4.120 -0.233 0.000 0.251 78 V C 1.934 177.973 176.094 -0.092 0.000 1.063 78 V CA 4.936 67.131 62.300 -0.175 0.000 1.055 78 V CB -0.367 31.431 31.823 -0.042 0.000 0.657 78 V HN 0.403 8.398 8.190 -0.325 0.000 0.455 79 D N -0.979 119.362 120.400 -0.098 0.000 2.178 79 D HA -0.221 4.420 4.640 0.002 0.000 0.201 79 D C 1.829 178.126 176.300 -0.006 0.000 0.980 79 D CA 3.452 57.431 54.000 -0.035 0.000 0.842 79 D CB -0.117 40.650 40.800 -0.055 0.000 0.948 79 D HN -0.428 7.818 8.370 -0.176 0.018 0.472 80 I N -1.006 119.574 120.570 0.017 0.000 2.235 80 I HA -0.366 3.816 4.170 0.021 0.000 0.241 80 I C 1.622 177.745 176.117 0.010 0.000 1.085 80 I CA 3.118 64.444 61.300 0.042 0.000 1.378 80 I CB 0.355 38.430 38.000 0.125 0.000 1.076 80 I HN -0.385 7.695 8.210 0.023 0.144 0.415 81 L N -0.209 120.996 121.223 -0.031 0.000 1.991 81 L HA -0.499 3.781 4.340 -0.100 0.000 0.221 81 L C 2.148 178.977 176.870 -0.069 0.000 1.079 81 L CA 3.017 57.772 54.840 -0.142 0.000 0.778 81 L CB -0.995 40.793 42.059 -0.452 0.000 0.893 81 L HN -0.242 7.980 8.230 -0.013 0.000 0.437 82 D N -2.220 118.153 120.400 -0.046 0.000 2.218 82 D HA -0.317 4.348 4.640 0.042 0.000 0.194 82 D C 1.081 177.402 176.300 0.036 0.000 1.007 82 D CA 2.694 56.705 54.000 0.019 0.000 0.879 82 D CB -0.078 40.743 40.800 0.034 0.000 0.918 82 D HN -0.489 7.839 8.370 -0.069 0.000 0.449 83 N N -3.094 115.619 118.700 0.022 0.000 2.432 83 N HA -0.094 4.667 4.740 0.035 0.000 0.174 83 N C -0.274 175.255 175.510 0.030 0.000 1.037 83 N CA 0.503 53.569 53.050 0.027 0.000 0.892 83 N CB 1.683 40.180 38.487 0.017 0.000 1.049 83 N HN -0.363 7.870 8.380 0.009 0.153 0.442 84 E N -3.413 116.801 120.200 0.023 0.000 2.539 84 E HA -0.341 4.022 4.350 0.021 0.000 0.253 84 E C -1.254 175.359 176.600 0.022 0.000 1.145 84 E CA 1.155 57.574 56.400 0.032 0.000 0.738 84 E CB -1.831 27.912 29.700 0.070 0.000 1.308 84 E HN 0.247 8.396 8.360 0.010 0.217 0.409 85 N N 0.130 118.834 118.700 0.006 0.000 2.918 85 N HA -0.003 4.740 4.740 0.004 0.000 0.247 85 N C -0.818 174.678 175.510 -0.023 0.000 1.117 85 N CA -0.501 52.547 53.050 -0.003 0.000 1.005 85 N CB -0.744 37.741 38.487 -0.003 0.000 1.297 85 N HN -0.154 8.206 8.380 0.004 0.022 0.513 86 K N 3.657 124.042 120.400 -0.025 0.000 2.118 86 K HA 0.080 4.357 4.320 -0.071 0.000 0.264 86 K C -0.320 176.256 176.600 -0.040 0.000 1.000 86 K CA -0.435 55.823 56.287 -0.048 0.000 0.929 86 K CB 0.874 33.347 32.500 -0.045 0.000 1.021 86 K HN -0.445 7.799 8.250 -0.010 0.000 0.463 87 V N 2.001 121.883 119.914 -0.052 0.000 2.481 87 V HA 0.008 4.104 4.120 -0.040 0.000 0.286 87 V C 0.135 176.203 176.094 -0.044 0.000 1.042 87 V CA -1.100 61.173 62.300 -0.046 0.000 0.928 87 V CB 0.758 32.551 31.823 -0.049 0.000 0.986 87 V HN -0.025 8.124 8.190 -0.069 0.000 0.462 88 D N 6.509 126.880 120.400 -0.049 0.000 2.493 88 D HA -0.117 4.499 4.640 -0.040 0.000 0.240 88 D C -0.268 175.999 176.300 -0.055 0.000 1.142 88 D CA 0.473 54.435 54.000 -0.064 0.000 0.872 88 D CB 0.783 41.512 40.800 -0.118 0.000 1.173 88 D HN 0.221 8.561 8.370 -0.050 0.000 0.467 89 C N -0.012 119.282 119.300 -0.010 0.000 2.602 89 C HA -0.140 4.315 4.460 -0.007 0.000 0.282 89 C C -0.478 174.533 174.990 0.035 0.000 1.313 89 C CA 0.457 59.487 59.018 0.020 0.000 1.699 89 C CB 0.752 28.525 27.740 0.055 0.000 2.124 89 C HN 0.050 8.297 8.230 0.028 0.000 0.509 90 H N 2.212 121.272 119.070 -0.016 0.000 2.723 90 H HA 0.150 4.699 4.556 -0.013 0.000 0.294 90 H C -0.803 174.518 175.328 -0.011 0.000 1.079 90 H CA -1.209 54.832 56.048 -0.013 0.000 1.411 90 H CB -0.590 29.166 29.762 -0.010 0.000 1.439 90 H HN -0.315 8.128 8.280 0.270 0.000 0.474 91 T N 8.690 123.177 114.554 -0.113 0.000 2.729 91 T HA -0.004 4.209 4.350 -0.227 0.000 0.296 91 T C -0.045 174.607 174.700 -0.080 0.000 0.928 91 T CA 0.285 62.300 62.100 -0.141 0.000 1.045 91 T CB 0.526 69.353 68.868 -0.068 0.000 0.902 91 T HN 0.206 8.437 8.240 -0.015 0.000 0.500 92 S N 7.071 122.703 115.700 -0.113 0.000 2.519 92 S HA -0.163 4.338 4.470 0.051 0.000 0.310 92 S C 0.566 175.162 174.600 -0.006 0.000 1.201 92 S CA 0.505 58.695 58.200 -0.017 0.000 1.179 92 S CB 0.306 63.493 63.200 -0.021 0.000 1.104 92 S HN 0.297 8.488 8.310 -0.199 0.000 0.527 93 G N 5.993 114.801 108.800 0.014 0.000 2.468 93 G HA2 0.154 4.114 3.960 -0.001 0.000 0.264 93 G HA3 0.154 4.122 3.960 0.012 0.000 0.264 93 G C -1.517 173.387 174.900 0.007 0.000 1.460 93 G CA -0.993 44.112 45.100 0.007 0.000 1.060 93 G HN -0.389 7.921 8.290 0.034 0.000 0.543 94 P HA -0.059 4.362 4.420 0.003 0.000 0.234 94 P C -0.433 176.872 177.300 0.008 0.000 1.167 94 P CA 0.096 63.199 63.100 0.005 0.000 0.763 94 P CB 0.199 31.901 31.700 0.003 0.000 0.835 95 S N -0.123 115.584 115.700 0.012 0.000 3.184 95 S HA -0.239 4.238 4.470 0.011 0.000 0.376 95 S C 0.411 175.019 174.600 0.013 0.000 1.163 95 S CA 1.628 59.837 58.200 0.014 0.000 1.314 95 S CB -0.041 63.172 63.200 0.020 0.000 0.962 95 S HN 0.042 8.288 8.310 0.014 0.073 0.543 96 S N 4.812 120.517 115.700 0.009 0.000 2.665 96 S HA 0.090 4.566 4.470 0.010 0.000 0.240 96 S C 0.379 174.984 174.600 0.007 0.000 1.081 96 S CA 0.307 58.512 58.200 0.008 0.000 0.887 96 S CB 0.901 64.105 63.200 0.006 0.000 0.805 96 S HN -0.081 8.234 8.310 0.008 0.000 0.486 97 G N 0.000 108.804 108.800 0.006 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 97 G CA 0.000 45.103 45.100 0.005 0.000 0.502 97 G HN 0.000 8.294 8.290 0.006 0.000 0.925