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 1td4_1_A DATA FIRST_RESID 12 DATA SEQUENCE VRIFAGNDPA HTATGSSGIS SPTPALTPLM LDEATGKLVV WDGQKAGSAV DATA SEQUENCE GILVLPLEGT ETALTYYKSG TFATEAIHWP EXVDEHKKAN AFAGSALSHA DATA SEQUENCE ALP 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 12 V HA 0.000 4.120 4.120 0.000 0.000 0.244 12 V C 0.000 176.079 176.094 -0.026 0.000 1.182 12 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 12 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 13 R N 1.331 121.817 120.500 -0.023 0.000 2.442 13 R HA 0.447 4.832 4.340 0.076 0.000 0.291 13 R C 0.560 176.799 176.300 -0.102 0.000 1.069 13 R CA -0.087 55.992 56.100 -0.034 0.000 1.022 13 R CB 0.857 31.155 30.300 -0.004 0.000 0.976 13 R HN 0.453 8.723 8.270 0.000 0.000 0.443 14 I N 3.740 124.177 120.570 -0.222 0.000 3.265 14 I HA 0.037 4.253 4.170 0.076 0.000 0.282 14 I C -0.018 175.710 176.117 -0.649 0.000 1.207 14 I CA 0.202 61.226 61.300 -0.460 0.000 1.449 14 I CB 0.150 37.737 38.000 -0.689 0.000 1.121 14 I HN 0.415 8.625 8.210 0.000 0.000 0.442 15 F N 0.452 120.266 119.950 -0.228 0.000 2.458 15 F HA 0.540 5.109 4.527 0.070 0.000 0.330 15 F C 0.732 176.425 175.800 -0.179 0.000 1.082 15 F CA -0.709 57.089 58.000 -0.337 0.000 0.995 15 F CB 1.288 40.040 39.000 -0.413 0.000 1.170 15 F HN -0.240 8.060 8.300 0.000 0.000 0.478 16 A N 1.534 124.373 122.820 0.033 0.000 2.606 16 A HA 0.711 5.076 4.320 0.076 0.000 0.290 16 A C 0.248 177.835 177.584 0.005 0.000 1.174 16 A CA 0.199 52.253 52.037 0.030 0.000 0.958 16 A CB -0.439 18.596 19.000 0.059 0.000 1.194 16 A HN 0.978 9.128 8.150 0.000 0.000 0.526 17 G N -0.334 108.449 108.800 -0.027 0.000 2.547 17 G HA2 0.342 4.348 3.960 0.076 0.000 0.291 17 G HA3 0.342 4.348 3.960 0.076 0.000 0.291 17 G C -0.122 174.697 174.900 -0.134 0.000 1.471 17 G CA -0.094 44.968 45.100 -0.064 0.000 0.798 17 G HN 0.151 8.441 8.290 0.000 0.000 0.504 18 N N -0.076 118.545 118.700 -0.132 0.000 2.336 18 N HA -0.012 4.774 4.740 0.076 0.000 0.189 18 N C -0.372 175.016 175.510 -0.204 0.000 1.113 18 N CA -0.043 52.903 53.050 -0.174 0.000 0.858 18 N CB 0.431 38.848 38.487 -0.118 0.000 0.970 18 N HN 0.679 9.059 8.380 0.000 0.000 0.471 19 D N 2.043 122.333 120.400 -0.184 0.000 2.455 19 D HA 0.140 4.826 4.640 0.076 0.000 0.241 19 D C -2.369 173.757 176.300 -0.289 0.000 1.138 19 D CA -1.332 52.557 54.000 -0.185 0.000 0.877 19 D CB 0.211 40.932 40.800 -0.130 0.000 1.187 19 D HN 0.014 8.384 8.370 0.000 0.000 0.451 20 P HA 0.163 4.583 4.420 0.000 0.000 0.264 20 P C -0.708 176.251 177.300 -0.568 0.000 1.183 20 P CA -0.058 62.776 63.100 -0.443 0.000 0.763 20 P CB 0.509 31.935 31.700 -0.456 0.000 0.807 21 A N 3.530 126.061 122.820 -0.481 0.000 2.582 21 A HA 0.266 4.631 4.320 0.076 0.000 0.336 21 A C -0.333 177.236 177.584 -0.025 0.000 1.445 21 A CA -0.389 51.493 52.037 -0.258 0.000 0.997 21 A CB -0.764 18.046 19.000 -0.317 0.000 1.148 21 A HN 0.622 8.772 8.150 0.000 0.000 0.514 22 H N 1.040 120.182 119.070 0.120 0.000 2.551 22 H HA 0.468 5.063 4.556 0.065 0.000 0.358 22 H C 1.038 176.437 175.328 0.118 0.000 1.151 22 H CA 0.617 56.718 56.048 0.089 0.000 1.374 22 H CB 1.179 30.955 29.762 0.024 0.000 1.473 22 H HN 0.635 8.915 8.280 0.000 0.000 0.574 23 T N -0.505 114.133 114.554 0.140 0.000 2.950 23 T HA 0.827 5.222 4.350 0.076 0.000 0.288 23 T C -0.299 174.276 174.700 -0.208 0.000 1.035 23 T CA -0.840 61.211 62.100 -0.082 0.000 1.028 23 T CB 1.903 70.678 68.868 -0.156 0.000 1.109 23 T HN 0.738 8.978 8.240 0.000 0.000 0.514 24 A N 1.080 123.623 122.820 -0.462 0.000 2.594 24 A HA 0.884 5.249 4.320 0.076 0.000 0.291 24 A C 0.017 177.308 177.584 -0.490 0.000 1.105 24 A CA -0.811 50.910 52.037 -0.525 0.000 0.694 24 A CB 1.340 19.888 19.000 -0.753 0.000 1.291 24 A HN 1.366 9.516 8.150 0.000 0.000 0.410 25 T N -1.471 112.956 114.554 -0.212 0.000 2.940 25 T HA 0.884 5.280 4.350 0.076 0.000 0.288 25 T C 0.088 174.883 174.700 0.157 0.000 1.033 25 T CA -0.189 61.901 62.100 -0.016 0.000 1.033 25 T CB 1.859 70.722 68.868 -0.008 0.000 1.079 25 T HN 2.053 10.293 8.240 0.000 0.000 0.496 26 G N 0.254 109.192 108.800 0.230 0.000 2.660 26 G HA2 0.547 4.553 3.960 0.076 0.000 0.290 26 G HA3 0.547 4.553 3.960 0.076 0.000 0.290 26 G C -0.761 174.203 174.900 0.108 0.000 1.432 26 G CA -0.745 44.487 45.100 0.221 0.000 0.807 26 G HN 1.121 9.411 8.290 0.000 0.000 0.485 27 S N -0.530 115.210 115.700 0.066 0.000 2.528 27 S HA 0.583 5.098 4.470 0.076 0.000 0.277 27 S C 0.316 174.928 174.600 0.020 0.000 1.297 27 S CA -0.185 58.037 58.200 0.036 0.000 1.052 27 S CB 1.517 64.733 63.200 0.027 0.000 0.917 27 S HN 1.030 9.340 8.310 0.000 0.000 0.492 28 S N 2.067 117.777 115.700 0.017 0.000 2.480 28 S HA 0.605 5.121 4.470 0.076 0.000 0.286 28 S C 0.894 175.495 174.600 0.003 0.000 1.180 28 S CA -0.378 57.827 58.200 0.007 0.000 1.075 28 S CB 0.629 63.836 63.200 0.012 0.000 0.996 28 S HN 1.012 9.322 8.310 0.000 0.000 0.487 29 G N 4.138 112.937 108.800 -0.002 0.000 3.393 29 G HA2 0.267 4.273 3.960 0.076 0.000 0.255 29 G HA3 0.267 4.273 3.960 0.076 0.000 0.255 29 G C 0.161 175.061 174.900 -0.001 0.000 1.097 29 G CA -0.289 44.811 45.100 -0.001 0.000 0.780 29 G HN 0.695 8.985 8.290 0.000 0.000 0.540 30 I N 2.183 122.752 120.570 -0.001 0.000 2.416 30 I HA 0.113 4.328 4.170 0.076 0.000 0.288 30 I C 1.068 177.184 176.117 -0.001 0.000 1.051 30 I CA -0.082 61.217 61.300 -0.001 0.000 1.375 30 I CB 1.690 39.690 38.000 -0.000 0.000 1.407 30 I HN 0.158 8.368 8.210 0.000 0.000 0.516 31 S N 2.513 118.211 115.700 -0.003 0.000 2.663 31 S HA 0.254 4.769 4.470 0.076 0.000 0.243 31 S C 0.171 174.768 174.600 -0.005 0.000 1.009 31 S CA -0.448 57.749 58.200 -0.004 0.000 0.988 31 S CB 0.019 63.216 63.200 -0.004 0.000 0.896 31 S HN 0.668 8.978 8.310 0.000 0.000 0.502 32 S N 0.017 115.713 115.700 -0.007 0.000 2.618 32 S HA 0.750 5.265 4.470 0.076 0.000 0.277 32 S C -3.518 171.076 174.600 -0.011 0.000 1.138 32 S CA -1.630 56.564 58.200 -0.009 0.000 0.844 32 S CB 0.825 64.019 63.200 -0.011 0.000 1.127 32 S HN -0.010 8.300 8.310 0.000 0.000 0.474 33 P HA 0.267 4.687 4.420 0.000 0.000 0.264 33 P C -0.629 176.657 177.300 -0.022 0.000 1.183 33 P CA 0.395 63.485 63.100 -0.016 0.000 0.763 33 P CB 0.484 32.172 31.700 -0.019 0.000 0.807 34 T N 3.513 118.055 114.554 -0.020 0.000 2.991 34 T HA 0.518 4.914 4.350 0.076 0.000 0.303 34 T C -2.943 171.743 174.700 -0.023 0.000 1.015 34 T CA -2.442 59.644 62.100 -0.023 0.000 1.007 34 T CB 1.089 69.953 68.868 -0.007 0.000 1.034 34 T HN 0.115 8.355 8.240 0.000 0.000 0.446 35 P HA 0.488 4.908 4.420 0.000 0.000 0.278 35 P C -0.419 176.921 177.300 0.067 0.000 1.258 35 P CA -0.470 62.615 63.100 -0.024 0.000 0.811 35 P CB 0.626 32.217 31.700 -0.183 0.000 1.063 36 A N 1.840 124.715 122.820 0.092 0.000 2.492 36 A HA 0.208 4.574 4.320 0.076 0.000 0.236 36 A C 1.072 178.736 177.584 0.133 0.000 1.078 36 A CA 0.028 52.122 52.037 0.096 0.000 0.773 36 A CB -1.122 17.927 19.000 0.081 0.000 1.023 36 A HN 0.734 8.884 8.150 0.000 0.000 0.504 37 L N -0.763 120.485 121.223 0.041 0.000 4.291 37 L HA -0.171 4.215 4.340 0.076 0.000 0.413 37 L C 0.311 177.099 176.870 -0.136 0.000 1.162 37 L CA 0.468 55.250 54.840 -0.097 0.000 0.961 37 L CB -2.751 39.176 42.059 -0.220 0.000 2.095 37 L HN 0.760 8.990 8.230 0.000 0.000 0.838 38 T N 1.092 115.636 114.554 -0.018 0.000 2.780 38 T HA 0.405 4.800 4.350 0.076 0.000 0.294 38 T C -2.083 172.589 174.700 -0.047 0.000 0.949 38 T CA -0.933 61.154 62.100 -0.021 0.000 1.074 38 T CB 1.275 70.165 68.868 0.037 0.000 0.910 38 T HN -0.054 8.186 8.240 0.000 0.000 0.501 39 P HA 0.276 4.696 4.420 0.000 0.000 0.271 39 P C -0.726 176.643 177.300 0.115 0.000 1.216 39 P CA -0.263 62.856 63.100 0.032 0.000 0.776 39 P CB 0.527 32.205 31.700 -0.037 0.000 0.881 40 L N 3.081 124.347 121.223 0.072 0.000 2.333 40 L HA 0.685 5.070 4.340 0.076 0.000 0.269 40 L C 0.407 177.316 176.870 0.066 0.000 1.010 40 L CA -0.873 53.995 54.840 0.047 0.000 0.818 40 L CB 1.495 43.503 42.059 -0.086 0.000 1.306 40 L HN 0.376 8.606 8.230 0.000 0.000 0.430 41 M N 0.906 120.564 119.600 0.098 0.000 2.691 41 M HA 0.617 5.143 4.480 0.076 0.000 0.293 41 M C -1.630 174.692 176.300 0.035 0.000 1.259 41 M CA -0.875 54.492 55.300 0.112 0.000 0.827 41 M CB 2.170 34.922 32.600 0.254 0.000 1.753 41 M HN 0.303 8.593 8.290 0.000 0.000 0.465 42 L N 1.385 122.628 121.223 0.033 0.000 2.350 42 L HA 0.339 4.725 4.340 0.076 0.000 0.275 42 L C -0.303 176.582 176.870 0.024 0.000 1.099 42 L CA -0.368 54.479 54.840 0.012 0.000 0.808 42 L CB 0.720 42.786 42.059 0.011 0.000 1.149 42 L HN 0.664 8.894 8.230 0.000 0.000 0.442 43 D N 2.151 122.559 120.400 0.013 0.000 2.347 43 D HA 0.006 4.692 4.640 0.076 0.000 0.235 43 D C 0.793 177.100 176.300 0.012 0.000 1.149 43 D CA -0.048 53.960 54.000 0.012 0.000 0.850 43 D CB 1.239 42.042 40.800 0.006 0.000 1.061 43 D HN 0.436 8.806 8.370 0.000 0.000 0.487 44 E N 2.973 123.181 120.200 0.014 0.000 2.150 44 E HA -0.133 4.263 4.350 0.076 0.000 0.193 44 E C 1.553 178.159 176.600 0.011 0.000 0.985 44 E CA 0.539 56.948 56.400 0.014 0.000 0.814 44 E CB 0.149 29.859 29.700 0.016 0.000 0.752 44 E HN 0.640 9.000 8.360 0.000 0.000 0.466 45 A N 0.352 123.177 122.820 0.008 0.000 1.972 45 A HA -0.160 4.206 4.320 0.076 0.000 0.219 45 A C 2.251 179.838 177.584 0.006 0.000 1.169 45 A CA 2.498 54.539 52.037 0.006 0.000 0.635 45 A CB -0.424 18.578 19.000 0.004 0.000 0.810 45 A HN 0.397 8.547 8.150 0.000 0.000 0.446 46 T N -6.619 107.938 114.554 0.006 0.000 2.955 46 T HA 0.439 4.834 4.350 0.076 0.000 0.251 46 T C 1.467 176.172 174.700 0.008 0.000 1.002 46 T CA 1.051 63.155 62.100 0.006 0.000 0.970 46 T CB 0.380 69.251 68.868 0.004 0.000 1.091 46 T HN 1.713 9.953 8.240 0.000 0.000 0.495 47 G N 1.865 110.670 108.800 0.008 0.000 2.179 47 G HA2 -0.243 3.763 3.960 0.076 0.000 0.260 47 G HA3 -0.243 3.763 3.960 0.076 0.000 0.260 47 G C -0.009 174.894 174.900 0.005 0.000 0.977 47 G CA 0.328 45.434 45.100 0.009 0.000 0.641 47 G HN 0.701 8.991 8.290 0.000 0.000 0.533 48 K N -0.339 120.062 120.400 0.002 0.000 2.090 48 K HA 0.681 5.046 4.320 0.076 0.000 0.250 48 K C 0.468 177.058 176.600 -0.016 0.000 1.004 48 K CA -0.741 55.544 56.287 -0.004 0.000 0.919 48 K CB 1.120 33.620 32.500 -0.000 0.000 1.045 48 K HN 0.136 8.386 8.250 0.000 0.000 0.471 49 L N 2.235 123.438 121.223 -0.033 0.000 2.305 49 L HA 0.275 4.660 4.340 0.076 0.000 0.281 49 L C -0.042 176.809 176.870 -0.031 0.000 1.085 49 L CA -0.485 54.318 54.840 -0.061 0.000 0.813 49 L CB 0.952 42.931 42.059 -0.135 0.000 1.157 49 L HN 0.434 8.664 8.230 0.000 0.000 0.436 50 V N 1.074 120.980 119.914 -0.014 0.000 3.156 50 V HA 0.543 4.708 4.120 0.076 0.000 0.311 50 V C -0.068 176.044 176.094 0.030 0.000 1.208 50 V CA -1.019 61.285 62.300 0.005 0.000 1.063 50 V CB 1.828 33.656 31.823 0.008 0.000 1.098 50 V HN 0.284 8.474 8.190 0.000 0.000 0.452 51 V N 1.060 120.996 119.914 0.036 0.000 2.599 51 V HA 0.029 4.194 4.120 0.076 0.000 0.300 51 V C 0.067 176.236 176.094 0.125 0.000 1.034 51 V CA 0.271 62.614 62.300 0.072 0.000 1.115 51 V CB 0.382 32.232 31.823 0.044 0.000 0.934 51 V HN 0.954 9.144 8.190 0.000 0.000 0.485 52 W N 6.346 127.635 121.300 -0.017 0.000 2.347 52 W HA 0.132 4.850 4.660 0.098 0.000 0.333 52 W C 1.064 177.586 176.519 0.004 0.000 1.383 52 W CA -0.431 56.908 57.345 -0.010 0.000 1.283 52 W CB 0.406 29.858 29.460 -0.013 0.000 1.253 52 W HN 0.827 9.007 8.180 0.000 0.000 0.563 53 D N 2.885 123.013 120.400 -0.454 0.000 2.339 53 D HA 0.113 4.799 4.640 0.076 0.000 0.217 53 D C 1.718 177.554 176.300 -0.773 0.000 1.050 53 D CA 0.539 54.266 54.000 -0.456 0.000 0.856 53 D CB -0.222 40.417 40.800 -0.269 0.000 0.922 53 D HN 0.726 9.096 8.370 0.000 0.000 0.518 54 G N 0.237 108.003 108.800 -1.723 0.000 2.179 54 G HA2 -0.358 3.648 3.960 0.076 0.000 0.260 54 G HA3 -0.358 3.648 3.960 0.076 0.000 0.260 54 G C 1.181 175.604 174.900 -0.796 0.000 0.977 54 G CA 0.420 44.501 45.100 -1.698 0.000 0.641 54 G HN 0.279 8.569 8.290 0.000 0.000 0.533 55 Q N -0.036 119.443 119.800 -0.535 0.000 2.245 55 Q HA 0.151 4.537 4.340 0.076 0.000 0.201 55 Q C 1.121 177.084 176.000 -0.061 0.000 0.955 55 Q CA 1.266 56.940 55.803 -0.215 0.000 0.870 55 Q CB 0.153 28.801 28.738 -0.148 0.000 0.945 55 Q HN 0.688 8.958 8.270 0.000 0.000 0.461 56 K N -0.399 120.032 120.400 0.051 0.000 2.482 56 K HA 0.595 4.960 4.320 0.076 0.000 0.251 56 K C -1.102 175.713 176.600 0.358 0.000 0.936 56 K CA -0.504 55.888 56.287 0.174 0.000 0.791 56 K CB 2.358 34.945 32.500 0.144 0.000 1.213 56 K HN -0.034 8.216 8.250 0.000 0.000 0.428 57 A N 0.922 123.886 122.820 0.241 0.000 2.520 57 A HA 0.426 4.792 4.320 0.076 0.000 0.235 57 A C 1.248 178.905 177.584 0.121 0.000 1.065 57 A CA 1.282 53.432 52.037 0.188 0.000 0.764 57 A CB -0.502 18.567 19.000 0.115 0.000 1.002 57 A HN 1.024 9.174 8.150 0.000 0.000 0.502 58 G N 0.745 109.558 108.800 0.022 0.000 2.205 58 G HA2 -0.262 3.744 3.960 0.076 0.000 0.261 58 G HA3 -0.262 3.744 3.960 0.076 0.000 0.261 58 G C 1.014 175.926 174.900 0.020 0.000 0.980 58 G CA 0.831 45.940 45.100 0.015 0.000 0.632 58 G HN 1.171 9.461 8.290 0.000 0.000 0.533 59 S N 0.157 115.899 115.700 0.071 0.000 2.556 59 S HA 0.556 5.072 4.470 0.076 0.000 0.216 59 S C 1.214 175.819 174.600 0.007 0.000 0.970 59 S CA 0.728 59.003 58.200 0.125 0.000 0.912 59 S CB 0.359 63.725 63.200 0.277 0.000 0.790 59 S HN 1.451 9.761 8.310 0.000 0.000 0.504 60 A N 1.688 124.264 122.820 -0.406 0.000 2.350 60 A HA 0.427 4.792 4.320 0.076 0.000 0.293 60 A C 1.014 178.574 177.584 -0.041 0.000 1.231 60 A CA -0.458 51.274 52.037 -0.509 0.000 0.883 60 A CB 0.067 18.310 19.000 -1.261 0.000 1.133 60 A HN 0.401 8.551 8.150 0.000 0.000 0.533 61 V N 0.880 120.804 119.914 0.016 0.000 3.621 61 V HA 0.611 4.776 4.120 0.076 0.000 0.285 61 V C 0.657 176.788 176.094 0.062 0.000 1.346 61 V CA 0.557 62.890 62.300 0.054 0.000 1.104 61 V CB -0.601 31.220 31.823 -0.004 0.000 0.913 61 V HN 1.234 9.424 8.190 0.000 0.000 0.432 62 G N -0.280 108.549 108.800 0.048 0.000 2.576 62 G HA2 0.669 4.675 3.960 0.076 0.000 0.290 62 G HA3 0.669 4.675 3.960 0.076 0.000 0.290 62 G C -1.820 173.095 174.900 0.026 0.000 1.442 62 G CA -0.775 44.368 45.100 0.072 0.000 0.792 62 G HN 0.143 8.433 8.290 0.000 0.000 0.491 63 I N 0.859 121.435 120.570 0.010 0.000 2.447 63 I HA 0.277 4.493 4.170 0.076 0.000 0.287 63 I C -0.317 175.824 176.117 0.041 0.000 1.023 63 I CA -0.813 60.435 61.300 -0.086 0.000 1.083 63 I CB 1.991 39.725 38.000 -0.444 0.000 1.245 63 I HN 0.433 8.643 8.210 0.000 0.000 0.434 64 L N 7.397 128.629 121.223 0.015 0.000 2.540 64 L HA 0.040 4.425 4.340 0.076 0.000 0.276 64 L C 0.643 177.506 176.870 -0.011 0.000 1.212 64 L CA 0.834 55.687 54.840 0.021 0.000 0.893 64 L CB 1.130 43.200 42.059 0.018 0.000 1.138 64 L HN 0.504 8.734 8.230 0.000 0.000 0.491 65 V N 5.065 124.908 119.914 -0.119 0.000 2.492 65 V HA 0.061 4.227 4.120 0.076 0.000 0.241 65 V C 0.702 176.761 176.094 -0.058 0.000 1.041 65 V CA 0.661 62.830 62.300 -0.217 0.000 1.057 65 V CB -0.340 31.215 31.823 -0.447 0.000 0.711 65 V HN 0.591 8.781 8.190 0.000 0.000 0.468 66 L N 1.908 123.106 121.223 -0.042 0.000 2.334 66 L HA 0.473 4.858 4.340 0.076 0.000 0.276 66 L C -2.454 174.419 176.870 0.005 0.000 1.014 66 L CA -1.932 52.902 54.840 -0.010 0.000 0.815 66 L CB 1.427 43.476 42.059 -0.016 0.000 1.268 66 L HN 0.025 8.255 8.230 0.000 0.000 0.428 67 P HA 0.111 4.531 4.420 0.000 0.000 0.266 67 P C -1.009 176.294 177.300 0.005 0.000 1.195 67 P CA 0.052 63.159 63.100 0.011 0.000 0.768 67 P CB 0.734 32.440 31.700 0.010 0.000 0.838 68 L N 2.418 123.643 121.223 0.002 0.000 2.334 68 L HA 0.304 4.690 4.340 0.076 0.000 0.272 68 L C 1.604 178.472 176.870 -0.003 0.000 1.020 68 L CA -0.613 54.228 54.840 0.001 0.000 0.812 68 L CB 1.208 43.269 42.059 0.002 0.000 1.264 68 L HN 0.263 8.493 8.230 0.000 0.000 0.439 69 E N 1.267 121.465 120.200 -0.002 0.000 2.415 69 E HA 0.121 4.516 4.350 0.076 0.000 0.197 69 E C 1.293 177.890 176.600 -0.004 0.000 1.007 69 E CA 0.782 57.179 56.400 -0.004 0.000 0.890 69 E CB 0.791 30.490 29.700 -0.003 0.000 0.891 69 E HN 0.984 9.344 8.360 0.000 0.000 0.496 70 G N 1.271 110.070 108.800 -0.003 0.000 2.179 70 G HA2 -0.273 3.733 3.960 0.076 0.000 0.220 70 G HA3 -0.273 3.733 3.960 0.076 0.000 0.220 70 G C 1.129 176.028 174.900 -0.001 0.000 0.990 70 G CA 0.769 45.868 45.100 -0.003 0.000 0.646 70 G HN 0.334 8.624 8.290 0.000 0.000 0.517 71 T N -1.503 113.051 114.554 -0.000 0.000 3.040 71 T HA 0.434 4.829 4.350 0.076 0.000 0.250 71 T C 0.575 175.277 174.700 0.002 0.000 1.058 71 T CA 0.690 62.790 62.100 0.001 0.000 0.988 71 T CB 0.619 69.487 68.868 0.000 0.000 0.993 71 T HN 0.343 8.583 8.240 0.000 0.000 0.519 72 E N 2.475 122.677 120.200 0.004 0.000 2.360 72 E HA 0.307 4.703 4.350 0.076 0.000 0.269 72 E C 1.332 177.937 176.600 0.008 0.000 1.022 72 E CA 0.189 56.592 56.400 0.006 0.000 0.887 72 E CB 1.147 30.852 29.700 0.007 0.000 0.990 72 E HN 0.400 8.760 8.360 0.000 0.000 0.426 73 T N -0.650 113.910 114.554 0.009 0.000 3.054 73 T HA 0.308 4.703 4.350 0.076 0.000 0.259 73 T C 0.722 175.432 174.700 0.017 0.000 1.092 73 T CA 0.187 62.294 62.100 0.011 0.000 1.121 73 T CB 0.311 69.185 68.868 0.010 0.000 0.912 73 T HN 0.388 8.628 8.240 0.000 0.000 0.489 74 A N 1.091 123.923 122.820 0.019 0.000 2.423 74 A HA 0.803 5.169 4.320 0.076 0.000 0.304 74 A C -1.038 176.567 177.584 0.034 0.000 1.104 74 A CA -1.170 50.885 52.037 0.030 0.000 0.757 74 A CB 1.321 20.338 19.000 0.028 0.000 1.313 74 A HN 0.555 8.705 8.150 0.000 0.000 0.423 75 L N -2.102 119.156 121.223 0.059 0.000 2.341 75 L HA 0.941 5.326 4.340 0.076 0.000 0.254 75 L C -0.374 176.554 176.870 0.096 0.000 1.040 75 L CA -0.498 54.380 54.840 0.064 0.000 0.837 75 L CB 1.449 43.544 42.059 0.060 0.000 1.425 75 L HN 0.406 8.636 8.230 0.000 0.000 0.414 76 T N 1.099 115.687 114.554 0.058 0.000 2.797 76 T HA 0.733 5.128 4.350 0.076 0.000 0.279 76 T C -1.275 173.444 174.700 0.032 0.000 0.991 76 T CA -0.134 61.967 62.100 0.002 0.000 0.979 76 T CB 0.813 69.635 68.868 -0.077 0.000 0.943 76 T HN 0.685 8.925 8.240 0.000 0.000 0.444 77 Y N 0.027 120.249 120.300 -0.130 0.000 2.553 77 Y HA 0.708 5.289 4.550 0.052 0.000 0.347 77 Y C -1.190 174.619 175.900 -0.152 0.000 1.019 77 Y CA -2.130 55.881 58.100 -0.148 0.000 1.032 77 Y CB 0.595 39.021 38.460 -0.057 0.000 1.284 77 Y HN 0.551 8.831 8.280 0.000 0.000 0.466 78 Y N 2.314 122.672 120.300 0.097 0.000 2.442 78 Y HA 0.205 4.795 4.550 0.067 0.000 0.330 78 Y C 1.119 177.071 175.900 0.088 0.000 1.129 78 Y CA 0.018 58.162 58.100 0.072 0.000 1.365 78 Y CB 1.191 39.736 38.460 0.141 0.000 1.233 78 Y HN 0.745 9.025 8.280 0.000 0.000 0.529 79 K N -0.178 120.340 120.400 0.196 0.000 2.374 79 K HA 0.308 4.674 4.320 0.076 0.000 0.202 79 K C -0.156 176.543 176.600 0.165 0.000 1.040 79 K CA 0.080 56.471 56.287 0.174 0.000 1.085 79 K CB 0.570 33.116 32.500 0.077 0.000 0.873 79 K HN 0.473 8.723 8.250 0.000 0.000 0.539 80 S N -0.979 114.833 115.700 0.186 0.000 2.656 80 S HA 0.808 5.324 4.470 0.076 0.000 0.273 80 S C -0.245 174.430 174.600 0.124 0.000 1.168 80 S CA -0.344 57.921 58.200 0.109 0.000 0.817 80 S CB 1.646 64.872 63.200 0.042 0.000 1.146 80 S HN 0.609 8.919 8.310 0.000 0.000 0.475 81 G N -0.203 108.612 108.800 0.025 0.000 2.440 81 G HA2 0.298 4.304 3.960 0.076 0.000 0.684 81 G HA3 0.298 4.304 3.960 0.076 0.000 0.684 81 G C -0.939 173.969 174.900 0.013 0.000 1.309 81 G CA -0.403 44.653 45.100 -0.074 0.000 0.931 81 G HN 1.209 9.499 8.290 0.000 0.000 0.612 82 T N 1.351 115.828 114.554 -0.127 0.000 2.809 82 T HA 0.623 5.019 4.350 0.076 0.000 0.296 82 T C -0.514 174.130 174.700 -0.093 0.000 1.015 82 T CA -0.082 62.017 62.100 -0.002 0.000 0.954 82 T CB 0.528 69.386 68.868 -0.016 0.000 0.950 82 T HN 0.449 8.689 8.240 0.000 0.000 0.450 83 F N 1.795 121.764 119.950 0.032 0.000 2.399 83 F HA 0.646 5.214 4.527 0.069 0.000 0.328 83 F C 0.867 176.698 175.800 0.052 0.000 1.084 83 F CA -1.249 56.728 58.000 -0.038 0.000 1.053 83 F CB 0.850 39.750 39.000 -0.167 0.000 1.209 83 F HN 0.548 8.848 8.300 0.000 0.000 0.502 84 A N 1.586 124.474 122.820 0.113 0.000 2.409 84 A HA 0.305 4.671 4.320 0.076 0.000 0.267 84 A C 1.073 178.786 177.584 0.215 0.000 1.127 84 A CA -0.212 51.904 52.037 0.132 0.000 0.795 84 A CB -0.063 18.962 19.000 0.041 0.000 1.061 84 A HN 0.917 9.067 8.150 0.000 0.000 0.502 85 T N 2.295 117.051 114.554 0.337 0.000 2.665 85 T HA -0.176 4.220 4.350 0.076 0.000 0.268 85 T C 1.424 176.362 174.700 0.397 0.000 1.035 85 T CA 2.464 64.858 62.100 0.489 0.000 1.151 85 T CB -0.226 68.945 68.868 0.505 0.000 0.862 85 T HN 0.839 9.079 8.240 0.000 0.000 0.438 86 E N 1.284 121.623 120.200 0.231 0.000 2.338 86 E HA 0.143 4.539 4.350 0.076 0.000 0.197 86 E C 2.094 178.728 176.600 0.056 0.000 1.007 86 E CA 0.722 57.221 56.400 0.164 0.000 0.849 86 E CB -0.336 29.426 29.700 0.104 0.000 0.774 86 E HN 0.535 8.895 8.360 0.000 0.000 0.506 87 A N 0.465 123.281 122.820 -0.008 0.000 2.123 87 A HA 0.118 4.484 4.320 0.076 0.000 0.214 87 A C 0.980 178.360 177.584 -0.341 0.000 1.152 87 A CA 0.024 51.973 52.037 -0.146 0.000 0.728 87 A CB -0.106 18.812 19.000 -0.136 0.000 0.814 87 A HN 0.127 8.277 8.150 0.000 0.000 0.464 88 I N 0.820 121.175 120.570 -0.358 0.000 2.519 88 I HA 0.106 4.321 4.170 0.076 0.000 0.287 88 I C -0.091 175.571 176.117 -0.759 0.000 1.047 88 I CA -0.447 60.428 61.300 -0.707 0.000 1.381 88 I CB 0.607 37.959 38.000 -1.081 0.000 1.417 88 I HN 0.219 8.429 8.210 0.000 0.000 0.540 89 H N 5.433 124.240 119.070 -0.439 0.000 2.908 89 H HA 0.124 4.725 4.556 0.076 0.000 0.269 89 H C -0.830 174.374 175.328 -0.207 0.000 1.303 89 H CA -0.569 55.346 56.048 -0.222 0.000 1.341 89 H CB -0.222 29.475 29.762 -0.108 0.000 1.519 89 H HN 0.450 8.730 8.280 0.000 0.000 0.505 90 W N 4.247 125.628 121.300 0.135 0.000 2.184 90 W HA 0.206 4.907 4.660 0.067 0.000 0.338 90 W C -1.466 175.110 176.519 0.096 0.000 1.257 90 W CA -1.599 55.820 57.345 0.123 0.000 1.243 90 W CB 0.026 29.537 29.460 0.085 0.000 1.122 90 W HN 0.422 8.602 8.180 0.000 0.000 0.585 91 P HA 0.069 4.489 4.420 0.000 0.000 0.275 91 P C -0.269 177.089 177.300 0.095 0.000 1.228 91 P CA -0.086 63.096 63.100 0.137 0.000 0.786 91 P CB 0.772 32.474 31.700 0.004 0.000 0.927 95 D N 4.838 125.163 120.400 -0.124 0.000 2.458 95 D HA 0.066 4.752 4.640 0.076 0.000 0.243 95 D C 0.971 177.156 176.300 -0.191 0.000 1.146 95 D CA 0.090 54.008 54.000 -0.137 0.000 0.877 95 D CB 1.583 42.338 40.800 -0.075 0.000 1.176 95 D HN 0.629 8.999 8.370 0.000 0.000 0.461 96 E N 3.035 123.045 120.200 -0.316 0.000 2.153 96 E HA -0.196 4.200 4.350 0.076 0.000 0.194 96 E C 1.612 178.044 176.600 -0.281 0.000 0.988 96 E CA 1.264 57.457 56.400 -0.345 0.000 0.811 96 E CB -0.252 29.210 29.700 -0.397 0.000 0.746 96 E HN 0.696 9.056 8.360 0.000 0.000 0.466 97 H N 0.322 119.370 119.070 -0.035 0.000 2.372 97 H HA 0.097 4.697 4.556 0.074 0.000 0.301 97 H C 2.089 177.420 175.328 0.006 0.000 1.065 97 H CA 0.950 56.988 56.048 -0.017 0.000 1.364 97 H CB 0.156 29.913 29.762 -0.009 0.000 1.406 97 H HN 0.001 8.281 8.280 0.000 0.000 0.521 98 K N 0.951 121.423 120.400 0.121 0.000 2.148 98 K HA -0.143 4.222 4.320 0.076 0.000 0.204 98 K C 2.102 178.816 176.600 0.190 0.000 1.050 98 K CA 1.053 57.440 56.287 0.167 0.000 0.942 98 K CB 0.068 32.669 32.500 0.168 0.000 0.724 98 K HN 0.207 8.457 8.250 0.000 0.000 0.446 99 K N 1.304 121.736 120.400 0.054 0.000 2.001 99 K HA -0.120 4.245 4.320 0.076 0.000 0.208 99 K C 2.202 178.749 176.600 -0.088 0.000 1.048 99 K CA 1.302 57.478 56.287 -0.185 0.000 0.932 99 K CB -0.176 32.022 32.500 -0.504 0.000 0.715 99 K HN 0.072 8.322 8.250 0.000 0.000 0.437 100 A N 1.500 124.318 122.820 -0.004 0.000 1.917 100 A HA -0.162 4.203 4.320 0.076 0.000 0.219 100 A C 1.320 178.943 177.584 0.066 0.000 1.182 100 A CA 1.912 53.975 52.037 0.044 0.000 0.633 100 A CB -0.447 18.559 19.000 0.010 0.000 0.819 100 A HN 0.474 8.624 8.150 0.000 0.000 0.448 101 N N -0.665 118.068 118.700 0.055 0.000 2.273 101 N HA 0.373 5.158 4.740 0.076 0.000 0.231 101 N C 1.186 176.670 175.510 -0.043 0.000 1.134 101 N CA 0.661 53.733 53.050 0.037 0.000 0.856 101 N CB 0.203 38.718 38.487 0.047 0.000 1.068 101 N HN 0.419 8.799 8.380 0.000 0.000 0.510 102 A N 0.211 122.907 122.820 -0.207 0.000 1.927 102 A HA -0.132 4.233 4.320 0.076 0.000 0.220 102 A C 1.224 178.371 177.584 -0.728 0.000 1.185 102 A CA 1.343 52.925 52.037 -0.759 0.000 0.639 102 A CB -0.607 17.522 19.000 -1.452 0.000 0.820 102 A HN 0.309 8.459 8.150 0.000 0.000 0.451 103 F N -0.460 119.436 119.950 -0.089 0.000 2.653 103 F HA 0.479 5.037 4.527 0.052 0.000 0.304 103 F C 1.268 177.064 175.800 -0.007 0.000 1.092 103 F CA -0.193 57.765 58.000 -0.069 0.000 1.279 103 F CB 0.050 39.047 39.000 -0.005 0.000 1.044 103 F HN 0.184 8.484 8.300 0.000 0.000 0.564 104 A N 0.740 123.632 122.820 0.121 0.000 2.548 104 A HA 0.409 4.774 4.320 0.076 0.000 0.247 104 A C 1.450 179.084 177.584 0.084 0.000 1.067 104 A CA 1.013 53.109 52.037 0.099 0.000 0.757 104 A CB -0.657 18.381 19.000 0.063 0.000 0.996 104 A HN 0.895 9.045 8.150 0.000 0.000 0.504 105 G N 1.319 110.169 108.800 0.083 0.000 2.238 105 G HA2 -0.153 3.852 3.960 0.076 0.000 0.217 105 G HA3 -0.153 3.852 3.960 0.076 0.000 0.217 105 G C 0.719 175.668 174.900 0.082 0.000 0.996 105 G CA 0.774 45.917 45.100 0.071 0.000 0.632 105 G HN 2.088 10.378 8.290 0.000 0.000 0.503 106 S N -0.117 115.647 115.700 0.106 0.000 2.719 106 S HA 0.790 5.305 4.470 0.076 0.000 0.285 106 S C 1.444 176.103 174.600 0.098 0.000 1.137 106 S CA 0.520 58.786 58.200 0.110 0.000 1.012 106 S CB 1.734 65.017 63.200 0.138 0.000 1.134 106 S HN 1.642 9.952 8.310 0.000 0.000 0.544 107 A N -0.382 122.494 122.820 0.092 0.000 2.251 107 A HA 0.425 4.791 4.320 0.076 0.000 0.209 107 A C 0.512 178.136 177.584 0.065 0.000 1.187 107 A CA -0.241 51.842 52.037 0.078 0.000 0.823 107 A CB -0.823 18.227 19.000 0.084 0.000 0.846 107 A HN 0.661 8.811 8.150 0.000 0.000 0.486 108 L N 0.637 121.890 121.223 0.049 0.000 2.379 108 L HA 0.547 4.932 4.340 0.076 0.000 0.269 108 L C 0.503 177.409 176.870 0.059 0.000 1.084 108 L CA -0.156 54.665 54.840 -0.031 0.000 0.802 108 L CB 1.672 43.492 42.059 -0.398 0.000 1.175 108 L HN 0.341 8.571 8.230 0.000 0.000 0.448 109 S N -0.706 115.053 115.700 0.099 0.000 2.643 109 S HA 0.765 5.281 4.470 0.076 0.000 0.270 109 S C -1.250 173.559 174.600 0.348 0.000 1.166 109 S CA -0.989 57.350 58.200 0.232 0.000 0.815 109 S CB 1.993 65.273 63.200 0.132 0.000 1.139 109 S HN 0.851 9.161 8.310 0.000 0.000 0.472 110 H N -1.453 117.779 119.070 0.270 0.000 3.037 110 H HA 0.906 5.503 4.556 0.070 0.000 0.355 110 H C -1.016 174.435 175.328 0.204 0.000 1.263 110 H CA -0.753 55.464 56.048 0.281 0.000 1.129 110 H CB 1.162 31.187 29.762 0.440 0.000 1.861 110 H HN 1.228 9.508 8.280 0.000 0.000 0.546 111 A N 1.062 124.011 122.820 0.215 0.000 2.612 111 A HA 0.776 5.141 4.320 0.076 0.000 0.293 111 A C -0.958 176.720 177.584 0.158 0.000 1.075 111 A CA -0.625 51.469 52.037 0.094 0.000 0.680 111 A CB 1.098 20.124 19.000 0.043 0.000 1.279 111 A HN 1.342 9.492 8.150 0.000 0.000 0.411 112 A N 0.731 123.617 122.820 0.111 0.000 2.450 112 A HA 0.515 4.880 4.320 0.076 0.000 0.255 112 A C 0.976 178.604 177.584 0.074 0.000 1.096 112 A CA -0.252 51.848 52.037 0.104 0.000 0.778 112 A CB -0.333 18.711 19.000 0.073 0.000 1.031 112 A HN 0.995 9.145 8.150 0.000 0.000 0.494 113 L N 1.988 123.253 121.223 0.070 0.000 1.994 113 L HA -0.004 4.381 4.340 0.076 0.000 0.208 113 L C -0.656 176.235 176.870 0.036 0.000 1.071 113 L CA 0.884 55.752 54.840 0.047 0.000 0.745 113 L CB -1.513 40.571 42.059 0.040 0.000 0.892 113 L HN 0.617 8.847 8.230 0.000 0.000 0.431 114 P HA 0.000 4.420 4.420 0.000 0.000 0.216 114 P CA 0.000 63.126 63.100 0.043 0.000 0.800 114 P CB 0.000 31.723 31.700 0.038 0.000 0.726