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 1yjj_2_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 1 S C 0.000 174.579 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 K N 4.078 124.449 120.400 -0.049 0.000 2.312 2 K HA 0.085 4.378 4.320 -0.045 0.000 0.287 2 K C -1.247 175.270 176.600 -0.138 0.000 1.062 2 K CA -0.053 56.194 56.287 -0.068 0.000 0.934 2 K CB 0.555 33.023 32.500 -0.053 0.000 1.027 2 K HN 0.527 8.755 8.250 -0.038 0.000 0.478 3 V N 6.853 126.686 119.914 -0.136 0.000 2.409 3 V HA 0.270 4.187 4.120 -0.339 0.000 0.291 3 V C -1.964 173.967 176.094 -0.272 0.000 1.020 3 V CA -1.220 60.927 62.300 -0.254 0.000 0.848 3 V CB 2.239 33.946 31.823 -0.195 0.000 0.990 3 V HN 0.453 8.596 8.190 -0.078 0.000 0.430 4 V N 7.966 127.665 119.914 -0.358 0.000 2.459 4 V HA 0.178 4.338 4.120 -0.111 -0.106 0.295 4 V C -1.766 174.111 176.094 -0.361 0.000 1.029 4 V CA -1.102 61.056 62.300 -0.238 0.000 0.874 4 V CB 2.433 34.169 31.823 -0.146 0.000 0.985 4 V HN 0.813 8.756 8.190 -0.411 0.000 0.438 5 Y N 6.601 126.902 120.300 0.001 0.000 2.342 5 Y HA 0.213 4.913 4.550 0.055 -0.118 0.338 5 Y C -0.807 175.104 175.900 0.019 0.000 0.965 5 Y CA -1.150 56.970 58.100 0.032 0.000 1.159 5 Y CB 1.553 40.040 38.460 0.045 0.000 1.157 5 Y HN 0.871 9.112 8.280 0.115 0.108 0.486 6 V N 6.704 126.711 119.914 0.156 0.000 2.348 6 V HA 0.135 4.300 4.120 0.076 0.000 0.270 6 V C -0.525 175.646 176.094 0.127 0.000 1.037 6 V CA -1.156 61.207 62.300 0.105 0.000 0.872 6 V CB -0.197 31.672 31.823 0.077 0.000 1.002 6 V HN 1.238 9.404 8.190 0.153 0.115 0.464 7 S N 8.793 124.526 115.700 0.056 0.000 2.641 7 S HA 0.051 4.574 4.470 0.089 0.000 0.261 7 S C 0.521 175.154 174.600 0.056 0.000 1.257 7 S CA -0.217 57.971 58.200 -0.021 0.000 0.983 7 S CB 1.884 64.931 63.200 -0.256 0.000 0.990 7 S HN 0.180 8.506 8.310 0.027 0.000 0.572 8 H N -1.277 117.806 119.070 0.022 0.000 2.372 8 H HA -0.071 4.514 4.556 0.047 0.000 0.301 8 H C 0.793 176.133 175.328 0.021 0.000 1.065 8 H CA 1.848 57.916 56.048 0.034 0.000 1.364 8 H CB -0.372 29.413 29.762 0.039 0.000 1.406 8 H HN 0.467 8.130 8.280 -1.028 0.000 0.521 9 D N -2.760 117.571 120.400 -0.114 0.000 2.378 9 D HA -0.148 4.489 4.640 -0.006 0.000 0.222 9 D C 0.873 177.150 176.300 -0.039 0.000 0.980 9 D CA 0.097 54.059 54.000 -0.063 0.000 0.907 9 D CB -1.056 39.675 40.800 -0.115 0.000 0.899 9 D HN -0.108 8.015 8.370 -0.411 0.000 0.527 10 G N -0.153 108.627 108.800 -0.033 0.000 2.213 10 G HA2 -0.380 3.586 3.960 0.011 0.000 0.236 10 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.236 10 G C -0.278 174.609 174.900 -0.021 0.000 0.991 10 G CA -0.055 45.039 45.100 -0.009 0.000 0.629 10 G HN -0.437 7.618 8.290 -0.044 0.209 0.517 11 T N 3.090 117.614 114.554 -0.050 0.000 2.888 11 T HA -0.174 4.160 4.350 -0.026 0.000 0.301 11 T C -0.482 174.205 174.700 -0.022 0.000 1.001 11 T CA 0.693 62.768 62.100 -0.042 0.000 1.147 11 T CB 0.541 69.370 68.868 -0.065 0.000 0.931 11 T HN -0.426 7.840 8.240 -0.079 -0.074 0.541 12 R N 6.564 127.064 120.500 -0.000 0.000 2.407 12 R HA 0.567 5.131 4.340 0.043 -0.198 0.303 12 R C -0.698 175.623 176.300 0.036 0.000 0.981 12 R CA -1.039 55.077 56.100 0.026 0.000 0.905 12 R CB 1.646 31.959 30.300 0.021 0.000 1.099 12 R HN 0.221 8.489 8.270 -0.004 0.000 0.459 13 R N 4.050 124.598 120.500 0.080 0.000 2.532 13 R HA 0.288 4.660 4.340 0.054 0.000 0.297 13 R C -2.304 174.092 176.300 0.160 0.000 0.984 13 R CA -1.088 55.066 56.100 0.091 0.000 0.884 13 R CB 3.358 33.698 30.300 0.068 0.000 1.182 13 R HN 0.745 9.089 8.270 0.123 0.000 0.442 14 E N 5.109 125.372 120.200 0.105 0.000 2.199 14 E HA 0.938 5.516 4.350 0.106 -0.164 0.269 14 E C -0.970 175.689 176.600 0.099 0.000 0.899 14 E CA -1.387 55.066 56.400 0.089 0.000 0.772 14 E CB 1.772 31.485 29.700 0.021 0.000 1.155 14 E HN 0.181 8.582 8.360 0.069 0.000 0.408 15 L N 0.102 121.396 121.223 0.117 0.000 2.257 15 L HA 0.427 4.810 4.340 0.071 0.000 0.257 15 L C -1.768 175.133 176.870 0.050 0.000 1.033 15 L CA -2.014 52.885 54.840 0.097 0.000 0.835 15 L CB 3.399 45.551 42.059 0.155 0.000 1.398 15 L HN 0.648 8.944 8.230 0.110 0.000 0.429 16 D N 0.988 121.413 120.400 0.041 0.000 2.392 16 D HA 0.603 5.437 4.640 0.008 -0.189 0.228 16 D C -0.423 175.894 176.300 0.028 0.000 1.074 16 D CA 0.070 54.083 54.000 0.021 0.000 0.838 16 D CB 1.276 42.085 40.800 0.016 0.000 1.067 16 D HN 0.117 8.515 8.370 0.047 0.000 0.511 17 V N 4.476 124.402 119.914 0.020 0.000 2.384 17 V HA 0.077 4.216 4.120 0.031 0.000 0.287 17 V C -1.535 174.566 176.094 0.011 0.000 1.020 17 V CA -0.885 61.429 62.300 0.024 0.000 0.850 17 V CB 1.471 33.312 31.823 0.030 0.000 0.987 17 V HN -0.442 7.751 8.190 0.004 0.000 0.436 18 A N 7.288 130.115 122.820 0.012 0.000 2.406 18 A HA -0.016 4.309 4.320 0.008 0.000 0.243 18 A C -0.670 176.918 177.584 0.007 0.000 1.082 18 A CA -0.947 51.095 52.037 0.009 0.000 0.786 18 A CB 0.725 19.730 19.000 0.009 0.000 1.029 18 A HN 0.224 8.384 8.150 0.016 0.000 0.495 19 D N -1.484 118.919 120.400 0.007 0.000 2.472 19 D HA -0.345 4.533 4.640 0.007 -0.233 0.237 19 D C 1.594 177.897 176.300 0.005 0.000 1.141 19 D CA 0.933 54.937 54.000 0.007 0.000 0.875 19 D CB -0.241 40.563 40.800 0.008 0.000 1.192 19 D HN -0.198 8.176 8.370 0.007 0.000 0.450 20 G N 1.367 110.170 108.800 0.005 0.000 2.184 20 G HA2 -0.531 3.430 3.960 0.002 0.000 0.264 20 G HA3 -0.531 3.431 3.960 0.003 0.000 0.264 20 G C -0.977 173.924 174.900 0.002 0.000 0.975 20 G CA 0.480 45.582 45.100 0.003 0.000 0.642 20 G HN 0.177 8.471 8.290 0.006 0.000 0.536 21 V N 1.389 121.305 119.914 0.003 0.000 2.743 21 V HA 0.161 4.283 4.120 0.003 0.000 0.301 21 V C -0.860 175.235 176.094 0.002 0.000 1.057 21 V CA -1.573 60.730 62.300 0.004 0.000 1.006 21 V CB 1.700 33.529 31.823 0.011 0.000 1.024 21 V HN -0.434 7.695 8.190 0.004 0.064 0.473 22 S N 2.909 118.610 115.700 0.000 0.000 2.537 22 S HA 0.487 5.202 4.470 -0.012 -0.252 0.275 22 S C 1.544 176.150 174.600 0.010 0.000 1.272 22 S CA -1.290 56.906 58.200 -0.007 0.000 1.050 22 S CB 1.142 64.330 63.200 -0.020 0.000 0.961 22 S HN -0.067 8.243 8.310 0.000 0.000 0.496 23 L N 3.801 125.033 121.223 0.014 0.000 2.137 23 L HA -0.408 4.010 4.340 0.129 0.000 0.213 23 L C 2.281 179.208 176.870 0.094 0.000 1.085 23 L CA 3.350 58.246 54.840 0.093 0.000 0.760 23 L CB -0.323 41.784 42.059 0.081 0.000 0.893 23 L HN -0.101 8.124 8.230 -0.009 0.000 0.434 24 M N -1.234 118.358 119.600 -0.014 0.000 2.175 24 M HA -0.354 4.082 4.480 -0.074 0.000 0.264 24 M C 1.812 178.112 176.300 -0.001 0.000 1.063 24 M CA 2.265 57.535 55.300 -0.051 0.000 1.119 24 M CB -0.612 31.927 32.600 -0.100 0.000 1.377 24 M HN 0.385 8.559 8.290 -0.041 0.091 0.415 25 Q N -0.483 119.320 119.800 0.005 0.000 2.002 25 Q HA -0.404 3.939 4.340 0.005 0.000 0.204 25 Q C 2.801 178.815 176.000 0.024 0.000 0.988 25 Q CA 3.509 59.318 55.803 0.011 0.000 0.843 25 Q CB -0.437 28.306 28.738 0.009 0.000 0.908 25 Q HN 0.291 8.448 8.270 -0.001 0.113 0.420 26 A N -2.230 120.617 122.820 0.044 0.000 2.015 26 A HA -0.339 4.004 4.320 0.037 0.000 0.219 26 A C 1.528 179.135 177.584 0.038 0.000 1.163 26 A CA 2.261 54.331 52.037 0.055 0.000 0.646 26 A CB -0.585 18.470 19.000 0.091 0.000 0.806 26 A HN -0.573 7.608 8.150 0.052 0.000 0.448 27 A N -0.477 122.359 122.820 0.026 0.000 1.835 27 A HA -0.246 3.959 4.320 -0.191 0.000 0.215 27 A C 2.376 179.940 177.584 -0.034 0.000 1.199 27 A CA 2.865 54.860 52.037 -0.070 0.000 0.615 27 A CB -0.714 18.280 19.000 -0.010 0.000 0.838 27 A HN -0.320 7.738 8.150 0.054 0.125 0.444 28 V N -2.199 117.719 119.914 0.007 0.000 2.794 28 V HA -0.413 3.713 4.120 0.010 0.000 0.260 28 V C 1.549 177.642 176.094 -0.002 0.000 1.103 28 V CA 3.518 65.823 62.300 0.009 0.000 1.125 28 V CB -0.327 31.507 31.823 0.018 0.000 0.702 28 V HN -0.067 8.135 8.190 0.020 0.000 0.494 29 S N -2.225 113.474 115.700 -0.002 0.000 2.501 29 S HA -0.090 4.381 4.470 0.001 0.000 0.220 29 S C 0.990 175.586 174.600 -0.006 0.000 0.997 29 S CA 1.672 59.872 58.200 0.000 0.000 0.919 29 S CB 0.467 63.672 63.200 0.008 0.000 0.778 29 S HN -0.546 7.596 8.310 0.001 0.169 0.523 30 N N -0.536 118.152 118.700 -0.020 0.000 2.204 30 N HA 0.073 4.804 4.740 -0.015 0.000 0.219 30 N C -0.806 174.674 175.510 -0.050 0.000 1.151 30 N CA 0.178 53.211 53.050 -0.028 0.000 0.867 30 N CB 1.131 39.603 38.487 -0.025 0.000 1.043 30 N HN -0.132 8.043 8.380 -0.027 0.189 0.516 31 G N -0.669 108.102 108.800 -0.048 0.000 2.298 31 G HA2 -0.312 3.689 3.960 -0.038 0.000 0.287 31 G HA3 -0.312 3.621 3.960 -0.046 0.000 0.287 31 G C -1.479 173.364 174.900 -0.095 0.000 1.075 31 G CA 0.971 46.039 45.100 -0.053 0.000 0.960 31 G HN -0.368 7.728 8.290 -0.033 0.174 0.502 32 I N -3.309 117.182 120.570 -0.131 0.000 3.534 32 I HA -0.048 3.981 4.170 -0.234 0.000 0.251 32 I C -0.290 175.659 176.117 -0.281 0.000 1.136 32 I CA -0.373 60.780 61.300 -0.246 0.000 1.475 32 I CB 1.354 39.107 38.000 -0.412 0.000 1.526 32 I HN -0.732 7.418 8.210 -0.101 0.000 0.454 33 Y N -1.654 118.555 120.300 -0.151 0.000 2.471 33 Y HA -0.140 4.388 4.550 -0.038 0.000 0.286 33 Y C 0.320 176.201 175.900 -0.032 0.000 1.188 33 Y CA 0.673 58.729 58.100 -0.073 0.000 1.286 33 Y CB 0.041 38.453 38.460 -0.080 0.000 1.072 33 Y HN -0.005 8.289 8.280 0.024 0.000 0.517 34 D N 0.176 120.606 120.400 0.051 0.000 2.003 34 D HA -0.340 4.338 4.640 0.063 0.000 0.251 34 D C 0.423 176.758 176.300 0.059 0.000 1.063 34 D CA 0.703 54.732 54.000 0.049 0.000 0.968 34 D CB -0.070 40.740 40.800 0.017 0.000 1.349 34 D HN -0.414 7.879 8.370 -0.001 0.076 0.514 35 I N 1.446 122.038 120.570 0.037 0.000 3.614 35 I HA -0.384 3.810 4.170 0.038 0.000 0.126 35 I C -1.468 174.703 176.117 0.089 0.000 0.995 35 I CA 0.405 61.735 61.300 0.051 0.000 2.744 35 I CB -0.831 37.196 38.000 0.045 0.000 1.219 35 I HN -0.062 8.159 8.210 0.018 0.000 0.343 36 V N 4.419 124.382 119.914 0.081 0.000 4.273 36 V HA -0.271 3.902 4.120 0.088 0.000 0.450 36 V C -0.207 175.962 176.094 0.124 0.000 0.683 36 V CA 0.647 63.013 62.300 0.111 0.000 1.815 36 V CB -0.045 31.869 31.823 0.152 0.000 2.190 36 V HN -0.237 7.989 8.190 0.059 0.000 0.492 37 G N 3.930 112.782 108.800 0.086 0.000 2.320 37 G HA2 0.058 4.061 3.960 0.072 0.000 0.300 37 G HA3 0.058 4.046 3.960 0.047 0.000 0.300 37 G C -1.191 173.736 174.900 0.045 0.000 1.126 37 G CA -0.507 44.631 45.100 0.063 0.000 0.896 37 G HN -0.158 8.175 8.290 0.071 0.000 0.436 38 D N 2.603 123.008 120.400 0.008 0.000 2.083 38 D HA -0.132 4.511 4.640 0.005 0.000 0.199 38 D C 0.821 177.101 176.300 -0.032 0.000 0.980 38 D CA 2.472 56.448 54.000 -0.039 0.000 0.851 38 D CB 0.426 41.123 40.800 -0.172 0.000 0.997 38 D HN 0.240 8.609 8.370 -0.002 0.000 0.449 39 C N -2.562 116.708 119.300 -0.050 0.000 2.906 39 C HA 0.291 4.734 4.460 -0.028 0.000 0.274 39 C C 1.140 176.115 174.990 -0.025 0.000 1.257 39 C CA -1.184 57.812 59.018 -0.038 0.000 1.695 39 C CB 0.165 27.873 27.740 -0.052 0.000 1.958 39 C HN 0.046 8.235 8.230 -0.068 0.000 0.619 40 G N 2.223 111.012 108.800 -0.018 0.000 2.189 40 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 40 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.267 40 G C 0.106 174.994 174.900 -0.021 0.000 0.975 40 G CA 0.351 45.445 45.100 -0.010 0.000 0.644 40 G HN 0.197 8.419 8.290 -0.017 0.057 0.537 41 G N -2.294 106.484 108.800 -0.036 0.000 2.181 41 G HA2 -0.229 3.695 3.960 -0.061 0.000 0.152 41 G HA3 -0.229 3.706 3.960 -0.042 0.000 0.152 41 G C -1.153 173.724 174.900 -0.039 0.000 1.026 41 G CA -0.392 44.680 45.100 -0.046 0.000 0.699 41 G HN -0.418 7.737 8.290 -0.040 0.111 0.497 42 S N 1.942 117.620 115.700 -0.037 0.000 2.622 42 S HA -0.042 4.412 4.470 -0.027 0.000 0.236 42 S C 0.252 174.830 174.600 -0.036 0.000 0.956 42 S CA -1.023 57.159 58.200 -0.031 0.000 0.971 42 S CB 0.510 63.695 63.200 -0.025 0.000 0.782 42 S HN -0.333 7.954 8.310 -0.039 0.000 0.468 43 A N -0.613 122.180 122.820 -0.045 0.000 2.475 43 A HA -0.229 4.057 4.320 -0.057 0.000 0.295 43 A C -1.096 176.460 177.584 -0.048 0.000 1.457 43 A CA 1.095 53.103 52.037 -0.048 0.000 0.734 43 A CB -1.958 17.018 19.000 -0.039 0.000 1.118 43 A HN 0.078 8.099 8.150 -0.050 0.098 0.400 44 S N -2.868 112.798 115.700 -0.058 0.000 2.800 44 S HA 0.101 4.541 4.470 -0.051 0.000 0.266 44 S C -0.614 173.937 174.600 -0.081 0.000 1.029 44 S CA 0.274 58.439 58.200 -0.058 0.000 1.302 44 S CB 0.827 63.999 63.200 -0.046 0.000 1.212 44 S HN 0.192 8.463 8.310 -0.066 0.000 0.683 45 C N -2.509 116.730 119.300 -0.102 0.000 3.295 45 C HA 0.288 4.654 4.460 -0.158 0.000 0.370 45 C C -2.014 172.880 174.990 -0.160 0.000 1.974 45 C CA -2.155 56.771 59.018 -0.153 0.000 1.282 45 C CB 1.732 29.359 27.740 -0.188 0.000 2.380 45 C HN -0.389 7.785 8.230 -0.093 0.000 0.443 46 A N -1.841 120.846 122.820 -0.221 0.000 2.635 46 A HA 0.349 4.592 4.320 -0.129 0.000 0.279 46 A C 0.125 177.599 177.584 -0.184 0.000 1.122 46 A CA -0.166 51.763 52.037 -0.180 0.000 0.965 46 A CB 1.431 20.322 19.000 -0.183 0.000 1.221 46 A HN 0.353 8.319 8.150 -0.307 0.000 0.566 47 T N 2.469 116.881 114.554 -0.238 0.000 2.929 47 T HA -0.164 4.255 4.350 -0.177 -0.175 0.271 47 T C 1.299 175.998 174.700 -0.001 0.000 1.085 47 T CA 3.734 65.740 62.100 -0.157 0.000 1.125 47 T CB -0.083 68.684 68.868 -0.169 0.000 0.874 47 T HN -0.461 7.616 8.240 -0.272 0.000 0.494 48 C N 0.236 119.497 119.300 -0.064 0.000 2.289 48 C HA 0.066 4.438 4.460 -0.147 0.000 0.391 48 C C -1.155 173.768 174.990 -0.112 0.000 1.304 48 C CA -2.552 56.380 59.018 -0.143 0.000 1.679 48 C CB -3.076 24.528 27.740 -0.227 0.000 1.885 48 C HN -0.199 7.927 8.230 -0.105 0.041 0.587 49 H N 3.543 122.551 119.070 -0.102 0.000 3.017 49 H HA -0.109 4.324 4.556 -0.206 0.000 0.276 49 H C -0.744 174.476 175.328 -0.180 0.000 1.062 49 H CA 0.936 56.886 56.048 -0.162 0.000 1.486 49 H CB -0.290 29.398 29.762 -0.124 0.000 1.507 49 H HN -0.481 7.751 8.280 0.128 0.125 0.508 50 V N 3.687 123.195 119.914 -0.675 0.000 3.182 50 V HA 0.473 4.244 4.120 -0.581 0.000 0.308 50 V C -3.088 172.515 176.094 -0.818 0.000 1.240 50 V CA -2.644 59.307 62.300 -0.581 0.000 1.063 50 V CB 3.866 35.625 31.823 -0.105 0.000 1.076 50 V HN 0.158 8.025 8.190 -0.537 0.000 0.446 51 Y N -1.461 118.777 120.300 -0.102 0.000 2.338 51 Y HA 0.227 4.742 4.550 -0.058 0.000 0.328 51 Y C -0.869 175.024 175.900 -0.012 0.000 0.965 51 Y CA -1.474 56.594 58.100 -0.054 0.000 1.208 51 Y CB 1.213 39.650 38.460 -0.037 0.000 1.132 51 Y HN 0.812 8.973 8.280 -0.007 0.114 0.469 52 V N 5.313 125.290 119.914 0.104 0.000 2.498 52 V HA -0.019 4.249 4.120 0.039 -0.124 0.279 52 V C -0.401 175.766 176.094 0.121 0.000 1.048 52 V CA -0.132 62.212 62.300 0.074 0.000 0.967 52 V CB 1.043 32.895 31.823 0.048 0.000 0.988 52 V HN 0.290 8.531 8.190 0.084 0.000 0.473 53 N N 6.822 125.598 118.700 0.127 0.000 2.365 53 N HA -0.191 4.622 4.740 0.121 0.000 0.265 53 N C 1.258 176.871 175.510 0.172 0.000 1.288 53 N CA 0.683 53.828 53.050 0.158 0.000 0.869 53 N CB 0.476 39.086 38.487 0.205 0.000 1.071 53 N HN 0.233 8.663 8.380 0.083 0.000 0.480 54 E N 3.823 124.088 120.200 0.108 0.000 2.483 54 E HA -0.398 4.030 4.350 0.075 -0.033 0.205 54 E C 0.214 176.835 176.600 0.035 0.000 1.075 54 E CA 2.635 59.078 56.400 0.070 0.000 0.889 54 E CB -0.616 29.110 29.700 0.043 0.000 0.816 54 E HN -0.169 8.245 8.360 0.094 0.003 0.567 55 A N -1.391 121.458 122.820 0.048 0.000 2.132 55 A HA -0.047 4.178 4.320 -0.159 0.000 0.213 55 A C 0.030 177.369 177.584 -0.408 0.000 1.154 55 A CA 1.356 53.298 52.037 -0.159 0.000 0.753 55 A CB -0.149 18.740 19.000 -0.186 0.000 0.826 55 A HN 0.041 8.130 8.150 0.143 0.147 0.469 56 F N -5.424 114.520 119.950 -0.010 0.000 2.728 56 F HA 0.302 4.820 4.527 -0.015 0.000 0.314 56 F C 0.735 176.527 175.800 -0.013 0.000 1.094 56 F CA 1.007 58.997 58.000 -0.015 0.000 1.217 56 F CB 2.423 41.408 39.000 -0.025 0.000 1.056 56 F HN 0.053 8.537 8.300 0.307 0.000 0.577 57 T N -0.605 114.026 114.554 0.129 0.000 2.812 57 T HA -0.395 4.003 4.350 0.081 0.000 0.264 57 T C 1.176 175.896 174.700 0.034 0.000 1.042 57 T CA 4.582 66.727 62.100 0.075 0.000 1.140 57 T CB -0.212 68.694 68.868 0.063 0.000 0.870 57 T HN -0.544 7.723 8.240 0.126 0.049 0.445 58 D N -1.555 118.848 120.400 0.005 0.000 2.355 58 D HA -0.127 4.512 4.640 -0.001 0.000 0.218 58 D C 0.378 176.667 176.300 -0.019 0.000 1.004 58 D CA 0.999 54.992 54.000 -0.011 0.000 0.880 58 D CB -0.238 40.546 40.800 -0.027 0.000 0.911 58 D HN -0.034 8.332 8.370 -0.006 0.000 0.528 59 K N -1.524 118.865 120.400 -0.017 0.000 2.262 59 K HA 0.041 4.346 4.320 -0.025 0.000 0.200 59 K C 0.526 177.140 176.600 0.023 0.000 1.058 59 K CA 0.284 56.562 56.287 -0.016 0.000 0.974 59 K CB 0.828 33.294 32.500 -0.056 0.000 0.910 59 K HN -0.985 7.069 8.250 -0.006 0.192 0.484 60 V N 2.925 122.871 119.914 0.053 0.000 3.051 60 V HA -0.056 4.093 4.120 0.047 0.000 0.306 60 V C -1.876 174.233 176.094 0.025 0.000 1.083 60 V CA -1.364 60.965 62.300 0.049 0.000 1.104 60 V CB 0.740 32.602 31.823 0.066 0.000 1.027 60 V HN -0.162 7.963 8.190 0.071 0.107 0.483 61 P HA -0.073 4.351 4.420 0.006 0.000 0.261 61 P C -1.012 176.291 177.300 0.005 0.000 1.203 61 P CA 0.048 63.153 63.100 0.008 0.000 0.767 61 P CB -0.579 31.123 31.700 0.004 0.000 0.785 62 A N 5.181 128.003 122.820 0.004 0.000 2.608 62 A HA -0.266 4.058 4.320 0.006 0.000 0.239 62 A C -0.440 177.144 177.584 -0.000 0.000 1.018 62 A CA 0.626 52.665 52.037 0.003 0.000 0.766 62 A CB 0.231 19.232 19.000 0.002 0.000 0.928 62 A HN 0.084 8.236 8.150 0.004 0.000 0.512 63 A N 3.744 126.564 122.820 -0.001 0.000 2.531 63 A HA -0.241 4.073 4.320 -0.010 0.000 0.236 63 A C -0.328 177.251 177.584 -0.007 0.000 1.062 63 A CA 0.145 52.178 52.037 -0.007 0.000 0.760 63 A CB 0.499 19.494 19.000 -0.007 0.000 0.995 63 A HN 0.154 8.305 8.150 0.003 0.000 0.501 64 N N 3.176 121.870 118.700 -0.011 0.000 2.445 64 N HA -0.026 4.710 4.740 -0.008 0.000 0.264 64 N C 1.267 176.771 175.510 -0.011 0.000 1.227 64 N CA -1.445 51.598 53.050 -0.010 0.000 0.963 64 N CB 0.771 39.251 38.487 -0.012 0.000 1.188 64 N HN -0.403 8.198 8.380 -0.014 -0.229 0.491 65 E N -1.003 119.192 120.200 -0.009 0.000 2.333 65 E HA -0.418 3.928 4.350 -0.008 0.000 0.200 65 E C 1.529 178.121 176.600 -0.013 0.000 1.010 65 E CA 2.848 59.242 56.400 -0.009 0.000 0.841 65 E CB -0.492 29.203 29.700 -0.008 0.000 0.757 65 E HN 0.591 8.946 8.360 -0.008 0.000 0.508 66 R N -1.655 118.835 120.500 -0.016 0.000 2.090 66 R HA -0.218 4.110 4.340 -0.020 0.000 0.228 66 R C 2.441 178.726 176.300 -0.026 0.000 1.110 66 R CA 2.901 58.988 56.100 -0.021 0.000 0.973 66 R CB -0.323 29.963 30.300 -0.023 0.000 0.869 66 R HN 0.137 8.338 8.270 -0.016 0.060 0.440 67 E N 0.275 120.460 120.200 -0.026 0.000 2.076 67 E HA -0.264 4.062 4.350 -0.038 0.000 0.190 67 E C 2.013 178.599 176.600 -0.023 0.000 0.979 67 E CA 2.929 59.310 56.400 -0.030 0.000 0.807 67 E CB -0.196 29.486 29.700 -0.030 0.000 0.761 67 E HN -0.444 8.081 8.360 -0.022 -0.179 0.454 68 I N -0.818 119.744 120.570 -0.015 0.000 2.315 68 I HA -0.439 3.729 4.170 -0.003 0.000 0.251 68 I C 2.203 178.313 176.117 -0.012 0.000 1.125 68 I CA 3.185 64.481 61.300 -0.008 0.000 1.392 68 I CB -0.814 37.184 38.000 -0.003 0.000 1.065 68 I HN -0.603 7.599 8.210 -0.014 0.000 0.424 69 G N -1.913 106.876 108.800 -0.017 0.000 2.453 69 G HA2 -0.170 3.780 3.960 -0.016 0.000 0.215 69 G HA3 -0.170 3.778 3.960 -0.021 0.000 0.215 69 G C 0.355 175.236 174.900 -0.031 0.000 1.147 69 G CA 1.631 46.719 45.100 -0.021 0.000 0.802 69 G HN -0.660 7.600 8.290 -0.018 0.018 0.535 70 M N -0.157 119.420 119.600 -0.039 0.000 2.334 70 M HA -0.093 4.349 4.480 -0.063 0.000 0.266 70 M C 2.293 178.559 176.300 -0.058 0.000 1.082 70 M CA 2.442 57.708 55.300 -0.057 0.000 1.141 70 M CB 0.209 32.770 32.600 -0.066 0.000 1.380 70 M HN -0.918 7.240 8.290 -0.035 0.111 0.440 71 L N -0.998 120.202 121.223 -0.038 0.000 2.191 71 L HA -0.316 4.011 4.340 -0.021 0.000 0.212 71 L C 2.094 178.946 176.870 -0.031 0.000 1.103 71 L CA 2.965 57.792 54.840 -0.022 0.000 0.769 71 L CB -0.331 41.730 42.059 0.002 0.000 0.908 71 L HN 0.950 9.035 8.230 -0.032 0.126 0.438 72 E N -1.901 118.282 120.200 -0.028 0.000 2.481 72 E HA -0.126 4.212 4.350 -0.019 0.000 0.195 72 E C 0.411 176.986 176.600 -0.042 0.000 1.047 72 E CA 1.211 57.596 56.400 -0.026 0.000 0.867 72 E CB -0.550 29.141 29.700 -0.014 0.000 0.858 72 E HN -0.320 7.899 8.360 -0.026 0.125 0.513 73 C N -0.228 119.036 119.300 -0.060 0.000 2.780 73 C HA 0.100 4.530 4.460 -0.052 0.000 0.287 73 C C -0.013 174.911 174.990 -0.111 0.000 1.288 73 C CA -0.921 58.053 59.018 -0.073 0.000 1.713 73 C CB 0.574 28.268 27.740 -0.077 0.000 1.955 73 C HN -0.175 7.790 8.230 -0.061 0.228 0.613 74 V N -3.641 116.189 119.914 -0.139 0.000 3.264 74 V HA 0.100 4.093 4.120 -0.211 0.000 0.304 74 V C 0.043 176.038 176.094 -0.165 0.000 1.086 74 V CA -0.841 61.330 62.300 -0.216 0.000 1.090 74 V CB 0.410 31.996 31.823 -0.394 0.000 1.112 74 V HN -0.871 7.182 8.190 -0.122 0.064 0.472 75 T N 1.258 115.731 114.554 -0.134 0.000 3.057 75 T HA -0.070 4.293 4.350 0.021 0.000 0.254 75 T C 0.472 175.138 174.700 -0.055 0.000 1.094 75 T CA 1.175 63.271 62.100 -0.007 0.000 1.088 75 T CB 0.560 69.523 68.868 0.159 0.000 0.934 75 T HN 0.373 8.431 8.240 -0.159 0.086 0.497 76 A N 0.889 123.591 122.820 -0.196 0.000 2.326 76 A HA 0.194 4.526 4.320 0.019 0.000 0.303 76 A C -1.419 176.138 177.584 -0.046 0.000 1.164 76 A CA -1.151 50.846 52.037 -0.067 0.000 0.929 76 A CB 1.281 20.339 19.000 0.098 0.000 1.363 76 A HN -0.560 7.333 8.150 -0.428 0.000 0.498 77 E N -0.975 119.294 120.200 0.116 0.000 2.316 77 E HA -0.081 4.312 4.350 0.070 0.000 0.275 77 E C -0.948 175.810 176.600 0.263 0.000 1.029 77 E CA -0.188 56.291 56.400 0.132 0.000 0.871 77 E CB 0.231 29.994 29.700 0.105 0.000 1.022 77 E HN 0.072 8.532 8.360 0.166 0.000 0.418 78 L N 3.826 125.161 121.223 0.186 0.000 2.395 78 L HA -0.035 4.568 4.340 0.439 0.000 0.269 78 L C -0.038 176.984 176.870 0.255 0.000 1.133 78 L CA 0.343 55.342 54.840 0.265 0.000 0.812 78 L CB 1.203 43.343 42.059 0.135 0.000 1.125 78 L HN 0.342 8.635 8.230 0.105 0.000 0.452 79 K N 3.487 124.088 120.400 0.334 0.000 2.221 79 K HA 0.449 4.846 4.320 0.129 0.000 0.243 79 K C -0.575 176.113 176.600 0.148 0.000 0.968 79 K CA -3.489 52.926 56.287 0.212 0.000 0.846 79 K CB 0.552 33.217 32.500 0.276 0.000 1.141 79 K HN -0.582 7.926 8.250 0.431 0.000 0.434 80 P HA -0.202 4.255 4.420 0.061 0.000 0.218 80 P C -0.411 176.934 177.300 0.075 0.000 1.148 80 P CA 2.405 65.546 63.100 0.068 0.000 0.822 80 P CB 0.234 31.962 31.700 0.046 0.000 0.784 81 N N -4.941 113.816 118.700 0.095 0.000 2.328 81 N HA 0.002 4.784 4.740 0.069 0.000 0.247 81 N C -0.721 174.864 175.510 0.126 0.000 1.165 81 N CA -1.066 52.039 53.050 0.092 0.000 0.873 81 N CB -0.217 38.318 38.487 0.081 0.000 1.125 81 N HN -0.420 8.006 8.380 0.107 0.018 0.513 82 S N 0.546 116.341 115.700 0.157 0.000 2.572 82 S HA -0.203 4.381 4.470 0.189 0.000 0.279 82 S C -0.275 174.334 174.600 0.014 0.000 1.341 82 S CA 1.826 60.103 58.200 0.129 0.000 1.043 82 S CB 0.450 63.751 63.200 0.167 0.000 0.887 82 S HN -0.451 7.785 8.310 0.154 0.167 0.516 83 R N 2.197 122.650 120.500 -0.078 0.000 2.831 83 R HA 0.317 4.632 4.340 -0.041 0.000 0.266 83 R C -2.205 174.015 176.300 -0.134 0.000 1.051 83 R CA -2.055 54.002 56.100 -0.071 0.000 0.943 83 R CB 4.110 34.386 30.300 -0.039 0.000 1.228 83 R HN -0.049 8.117 8.270 -0.173 0.000 0.467 84 L N -3.030 118.127 121.223 -0.110 0.000 2.335 84 L HA 0.643 5.091 4.340 -0.181 -0.217 0.268 84 L C 0.116 176.882 176.870 -0.173 0.000 1.016 84 L CA -1.465 53.287 54.840 -0.148 0.000 0.805 84 L CB 2.092 44.084 42.059 -0.112 0.000 1.311 84 L HN 0.429 8.611 8.230 -0.080 0.000 0.456 85 C N -1.583 117.570 119.300 -0.245 0.000 3.065 85 C HA 0.191 4.543 4.460 -0.180 0.000 0.285 85 C C 0.926 175.817 174.990 -0.165 0.000 1.257 85 C CA 0.768 59.633 59.018 -0.256 0.000 1.691 85 C CB 1.745 29.149 27.740 -0.560 0.000 2.089 85 C HN 0.417 8.484 8.230 -0.270 0.000 0.630 86 C N -3.497 115.718 119.300 -0.143 0.000 2.735 86 C HA 0.304 4.716 4.460 -0.080 0.000 0.271 86 C C 0.309 175.260 174.990 -0.064 0.000 1.281 86 C CA -0.549 58.414 59.018 -0.092 0.000 1.719 86 C CB 0.491 28.178 27.740 -0.088 0.000 2.024 86 C HN -0.116 8.019 8.230 -0.157 0.000 0.566 87 Q N -1.203 118.558 119.800 -0.065 0.000 2.219 87 Q HA 0.128 4.446 4.340 -0.037 0.000 0.209 87 Q C -1.257 174.721 176.000 -0.036 0.000 0.854 87 Q CA -0.739 55.037 55.803 -0.045 0.000 0.960 87 Q CB 0.569 29.281 28.738 -0.043 0.000 1.116 87 Q HN 0.055 8.276 8.270 -0.081 0.000 0.500 88 I N 0.859 121.404 120.570 -0.042 0.000 2.312 88 I HA -0.011 4.147 4.170 -0.020 0.000 0.290 88 I C -1.483 174.622 176.117 -0.021 0.000 1.008 88 I CA -1.867 59.415 61.300 -0.030 0.000 1.226 88 I CB 0.598 38.573 38.000 -0.041 0.000 1.371 88 I HN -0.311 7.788 8.210 -0.056 0.077 0.468 89 I N 8.795 129.359 120.570 -0.010 0.000 2.315 89 I HA 0.202 4.578 4.170 -0.007 -0.210 0.291 89 I C -0.896 175.221 176.117 -0.001 0.000 1.006 89 I CA -1.397 59.900 61.300 -0.005 0.000 1.265 89 I CB 0.881 38.880 38.000 -0.001 0.000 1.387 89 I HN 0.339 8.546 8.210 -0.006 0.000 0.475 90 M N 8.719 128.316 119.600 -0.005 0.000 2.226 90 M HA 0.072 4.545 4.480 -0.013 0.000 0.324 90 M C -1.855 174.449 176.300 0.006 0.000 1.112 90 M CA -0.245 55.050 55.300 -0.009 0.000 1.176 90 M CB 1.754 34.341 32.600 -0.021 0.000 1.430 90 M HN 0.400 8.687 8.290 -0.005 0.000 0.462 91 T N -1.019 113.544 114.554 0.014 0.000 2.932 91 T HA 0.387 4.747 4.350 0.016 0.000 0.318 91 T C -1.458 173.261 174.700 0.030 0.000 1.265 91 T CA -2.684 59.430 62.100 0.023 0.000 1.036 91 T CB 1.028 69.915 68.868 0.031 0.000 1.209 91 T HN -0.233 8.015 8.240 0.013 0.000 0.484 92 P HA -0.284 4.149 4.420 0.022 0.000 0.215 92 P C 1.242 178.571 177.300 0.048 0.000 1.157 92 P CA 2.435 65.552 63.100 0.028 0.000 0.874 92 P CB 0.082 31.794 31.700 0.021 0.000 0.790 93 E N -3.130 117.099 120.200 0.049 0.000 2.160 93 E HA -0.247 4.133 4.350 0.050 0.000 0.195 93 E C 0.613 177.281 176.600 0.114 0.000 0.991 93 E CA 2.170 58.606 56.400 0.059 0.000 0.810 93 E CB -1.164 28.558 29.700 0.037 0.000 0.742 93 E HN 0.338 8.721 8.360 0.039 0.000 0.466 94 L N -1.281 120.031 121.223 0.148 0.000 2.627 94 L HA 0.093 4.705 4.340 0.454 0.000 0.232 94 L C -0.497 176.534 176.870 0.268 0.000 1.150 94 L CA -0.787 54.249 54.840 0.326 0.000 0.917 94 L CB -0.893 41.328 42.059 0.271 0.000 1.104 94 L HN -0.643 7.528 8.230 0.101 0.120 0.445 95 D N -1.138 119.345 120.400 0.138 0.000 2.488 95 D HA -0.343 4.313 4.640 -0.047 -0.044 0.238 95 D C 1.372 177.686 176.300 0.024 0.000 1.138 95 D CA 0.933 54.950 54.000 0.029 0.000 0.873 95 D CB -0.104 40.716 40.800 0.033 0.000 1.183 95 D HN -0.321 7.897 8.370 0.122 0.225 0.458 96 G N 1.808 110.520 108.800 -0.146 0.000 2.184 96 G HA2 -0.478 3.410 3.960 -0.119 0.000 0.206 96 G HA3 -0.478 3.499 3.960 0.028 0.000 0.206 96 G C -0.379 174.189 174.900 -0.554 0.000 0.995 96 G CA -0.274 44.730 45.100 -0.160 0.000 0.651 96 G HN 0.710 8.764 8.290 -0.180 0.128 0.511 97 I N 1.244 121.170 120.570 -1.073 0.000 2.826 97 I HA -0.103 2.199 4.170 -3.112 0.000 0.295 97 I C -2.029 173.665 176.117 -0.705 0.000 1.213 97 I CA 0.683 61.029 61.300 -1.591 0.000 1.436 97 I CB 0.825 38.147 38.000 -1.131 0.000 1.348 97 I HN -0.814 6.851 8.210 -0.798 0.066 0.570 98 V N 8.891 128.526 119.914 -0.466 0.000 2.347 98 V HA 0.147 4.235 4.120 -0.231 -0.107 0.280 98 V C -0.989 175.018 176.094 -0.145 0.000 1.021 98 V CA -1.165 61.010 62.300 -0.209 0.000 0.847 98 V CB 0.348 32.136 31.823 -0.058 0.000 0.990 98 V HN 0.268 8.177 8.190 -0.468 0.000 0.444 99 V N 8.592 128.401 119.914 -0.175 0.000 2.394 99 V HA 0.259 4.480 4.120 -0.026 -0.116 0.282 99 V C -1.502 174.642 176.094 0.084 0.000 1.031 99 V CA -2.033 60.230 62.300 -0.062 0.000 0.881 99 V CB 0.365 32.100 31.823 -0.145 0.000 0.982 99 V HN 1.107 9.034 8.190 -0.257 0.109 0.451 100 D N 8.639 129.127 120.400 0.148 0.000 2.280 100 D HA 0.325 5.203 4.640 0.177 -0.132 0.236 100 D C -1.125 175.346 176.300 0.284 0.000 1.082 100 D CA 0.356 54.481 54.000 0.208 0.000 0.834 100 D CB 2.328 43.247 40.800 0.198 0.000 1.100 100 D HN 1.215 9.537 8.370 0.144 0.134 0.486 101 V N 5.815 125.901 119.914 0.287 0.000 2.398 101 V HA 0.439 4.697 4.120 0.230 0.000 0.286 101 V C -1.450 174.797 176.094 0.256 0.000 1.026 101 V CA -3.222 59.244 62.300 0.277 0.000 0.868 101 V CB 1.248 33.232 31.823 0.268 0.000 0.982 101 V HN 0.844 9.193 8.190 0.265 0.000 0.443 102 P HA 0.227 4.727 4.420 0.132 0.000 0.302 102 P C -1.404 175.613 177.300 -0.472 0.000 1.307 102 P CA -1.275 61.850 63.100 0.042 0.000 0.754 102 P CB 1.591 33.446 31.700 0.259 0.000 1.298 103 D N -3.854 116.400 120.400 -0.243 0.000 2.354 103 D HA -0.044 4.166 4.640 -0.716 0.000 0.209 103 D C -0.152 176.066 176.300 -0.137 0.000 1.015 103 D CA 1.388 55.212 54.000 -0.293 0.000 0.867 103 D CB 0.377 41.179 40.800 0.004 0.000 0.933 103 D HN 0.128 8.483 8.370 -0.026 0.000 0.520 104 R N -1.050 119.438 120.500 -0.019 0.000 2.320 104 R HA 0.289 4.671 4.340 0.070 0.000 0.319 104 R C -1.230 175.170 176.300 0.168 0.000 0.969 104 R CA -0.770 55.377 56.100 0.079 0.000 0.857 104 R CB 0.082 30.440 30.300 0.096 0.000 1.160 104 R HN -0.235 7.998 8.270 0.017 0.047 0.491 105 Q N 1.468 121.375 119.800 0.178 0.000 2.245 105 Q HA 0.180 4.752 4.340 0.387 0.000 0.236 105 Q C -0.300 175.819 176.000 0.198 0.000 0.842 105 Q CA 0.025 55.975 55.803 0.244 0.000 0.945 105 Q CB 1.146 30.010 28.738 0.211 0.000 1.122 105 Q HN 0.191 8.559 8.270 0.162 0.000 0.506 106 W N 0.000 121.317 121.300 0.029 0.000 2.388 106 W HA 0.000 4.672 4.660 0.020 0.000 0.303 106 W CA 0.000 57.349 57.345 0.006 0.000 1.226 106 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 106 W HN 0.000 8.393 8.180 0.355 0.000 0.535