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 1qck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.457 4.480 -0.039 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 T N 1.892 116.421 114.554 -0.042 0.000 4.657 2 T HA -0.126 4.207 4.350 -0.030 0.000 0.215 2 T C 0.031 174.709 174.700 -0.037 0.000 0.756 2 T CA -0.067 62.014 62.100 -0.032 0.000 1.395 2 T CB -1.797 67.061 68.868 -0.016 0.000 1.396 2 T HN 0.211 8.433 8.240 -0.030 0.000 0.898 3 T N 0.067 114.578 114.554 -0.071 0.000 2.898 3 T HA -0.088 4.240 4.350 -0.035 0.000 0.301 3 T C 0.283 174.987 174.700 0.006 0.000 1.049 3 T CA -0.460 61.606 62.100 -0.057 0.000 1.095 3 T CB 0.820 69.580 68.868 -0.180 0.000 0.976 3 T HN 0.149 8.262 8.240 -0.107 0.062 0.539 4 S N 1.429 117.151 115.700 0.037 0.000 2.600 4 S HA -0.022 4.471 4.470 0.038 0.000 0.265 4 S C 1.555 176.209 174.600 0.090 0.000 1.325 4 S CA -0.940 57.291 58.200 0.052 0.000 1.002 4 S CB 0.610 63.837 63.200 0.046 0.000 0.921 4 S HN -0.053 8.278 8.310 0.035 0.000 0.554 5 Q N 2.493 122.341 119.800 0.080 0.000 2.308 5 Q HA -0.338 4.065 4.340 0.105 0.000 0.209 5 Q C 1.474 177.551 176.000 0.130 0.000 0.985 5 Q CA 3.408 59.270 55.803 0.098 0.000 0.881 5 Q CB -0.105 28.677 28.738 0.074 0.000 0.917 5 Q HN 0.685 8.992 8.270 0.061 0.000 0.443 6 K N -1.385 119.088 120.400 0.123 0.000 2.097 6 K HA -0.335 4.072 4.320 0.144 0.000 0.206 6 K C 2.010 178.726 176.600 0.192 0.000 1.049 6 K CA 3.462 59.833 56.287 0.139 0.000 0.933 6 K CB -0.626 31.929 32.500 0.091 0.000 0.717 6 K HN 0.321 8.575 8.250 0.099 0.056 0.442 7 H N 0.046 119.168 119.070 0.087 0.000 2.290 7 H HA -0.289 4.319 4.556 0.088 0.000 0.298 7 H C 2.121 177.554 175.328 0.176 0.000 1.087 7 H CA 3.843 59.953 56.048 0.104 0.000 1.291 7 H CB 0.199 29.995 29.762 0.055 0.000 1.369 7 H HN -0.011 8.307 8.280 0.244 0.108 0.492 8 R N -2.978 117.688 120.500 0.277 0.000 2.092 8 R HA -0.288 4.155 4.340 0.172 0.000 0.231 8 R C 1.143 177.532 176.300 0.147 0.000 1.119 8 R CA 3.174 59.390 56.100 0.193 0.000 0.970 8 R CB -0.198 30.210 30.300 0.181 0.000 0.864 8 R HN -0.379 8.082 8.270 0.319 0.000 0.440 9 D N -2.273 118.224 120.400 0.162 0.000 2.144 9 D HA -0.146 4.565 4.640 0.118 0.000 0.200 9 D C 1.610 178.025 176.300 0.191 0.000 0.978 9 D CA 2.809 56.899 54.000 0.149 0.000 0.833 9 D CB 0.048 40.929 40.800 0.136 0.000 0.961 9 D HN -0.170 8.303 8.370 0.172 0.000 0.470 10 F N 0.827 120.818 119.950 0.069 0.000 2.102 10 F HA -0.312 4.270 4.527 0.092 0.000 0.298 10 F C 1.874 177.840 175.800 0.277 0.000 1.105 10 F CA 3.304 61.365 58.000 0.102 0.000 1.239 10 F CB 0.656 39.665 39.000 0.015 0.000 0.991 10 F HN 0.036 8.413 8.300 0.329 0.120 0.474 11 V N -5.762 114.364 119.914 0.353 0.000 3.630 11 V HA -0.013 4.440 4.120 0.555 0.000 0.273 11 V C -0.425 175.780 176.094 0.185 0.000 1.248 11 V CA 1.464 63.957 62.300 0.321 0.000 1.170 11 V CB -0.859 31.036 31.823 0.120 0.000 0.899 11 V HN -0.270 8.082 8.190 0.271 0.000 0.457 12 A N -0.142 122.782 122.820 0.174 0.000 2.252 12 A HA 0.244 4.581 4.320 0.029 0.000 0.213 12 A C -1.029 176.647 177.584 0.153 0.000 1.188 12 A CA 0.634 52.731 52.037 0.100 0.000 0.863 12 A CB 1.055 20.102 19.000 0.080 0.000 0.893 12 A HN -0.242 7.798 8.150 0.186 0.222 0.495 13 E N -3.178 117.167 120.200 0.241 0.000 2.392 13 E HA 0.327 4.857 4.350 0.299 0.000 0.279 13 E C -3.021 173.641 176.600 0.103 0.000 0.964 13 E CA -3.392 53.145 56.400 0.228 0.000 0.777 13 E CB -0.449 29.304 29.700 0.088 0.000 1.249 13 E HN -0.714 7.785 8.360 0.231 0.000 0.449 14 P HA -0.226 3.633 4.420 -0.934 0.000 0.271 14 P C -0.618 176.474 177.300 -0.348 0.000 1.212 14 P CA 0.456 63.334 63.100 -0.371 0.000 0.788 14 P CB 0.554 32.172 31.700 -0.136 0.000 0.865 15 M N -3.624 115.713 119.600 -0.438 0.000 2.435 15 M HA -0.038 4.099 4.480 -0.572 0.000 0.265 15 M C 1.360 177.541 176.300 -0.197 0.000 1.104 15 M CA 1.668 56.675 55.300 -0.490 0.000 1.140 15 M CB 0.693 32.881 32.600 -0.687 0.000 1.372 15 M HN -0.060 7.996 8.290 -0.390 0.000 0.456 16 G N 0.595 109.303 108.800 -0.154 0.000 2.582 16 G HA2 -0.379 3.532 3.960 -0.080 0.000 0.288 16 G HA3 -0.379 3.548 3.960 -0.054 0.000 0.288 16 G C -0.923 173.966 174.900 -0.018 0.000 1.247 16 G CA 0.583 45.639 45.100 -0.075 0.000 0.972 16 G HN -0.207 7.972 8.290 -0.185 0.000 0.557 17 E N 2.563 122.778 120.200 0.025 0.000 2.499 17 E HA 0.054 4.532 4.350 0.213 0.000 0.207 17 E C -0.120 176.538 176.600 0.097 0.000 1.034 17 E CA -0.632 55.833 56.400 0.109 0.000 1.098 17 E CB -0.350 29.401 29.700 0.085 0.000 1.148 17 E HN 0.254 8.619 8.360 0.008 0.000 0.447 18 K N 1.544 121.989 120.400 0.075 0.000 2.469 18 K HA -0.019 4.336 4.320 0.058 0.000 0.274 18 K C -1.908 174.735 176.600 0.072 0.000 0.983 18 K CA -0.630 55.700 56.287 0.072 0.000 0.974 18 K CB -0.463 32.092 32.500 0.091 0.000 0.913 18 K HN -0.790 7.406 8.250 0.055 0.087 0.493 19 P HA -0.058 4.379 4.420 0.028 0.000 0.269 19 P C 0.962 178.274 177.300 0.021 0.000 1.215 19 P CA -0.556 62.563 63.100 0.032 0.000 0.780 19 P CB 0.943 32.659 31.700 0.027 0.000 0.898 20 V N 2.865 122.783 119.914 0.007 0.000 2.324 20 V HA -0.411 3.699 4.120 -0.016 0.000 0.250 20 V C 1.544 177.626 176.094 -0.021 0.000 1.060 20 V CA 3.435 65.731 62.300 -0.006 0.000 1.042 20 V CB -0.142 31.689 31.823 0.014 0.000 0.650 20 V HN 0.075 8.270 8.190 0.008 0.000 0.450 21 G N -3.795 104.999 108.800 -0.010 0.000 2.615 21 G HA2 -0.405 3.540 3.960 -0.025 0.000 0.213 21 G HA3 -0.405 3.550 3.960 -0.007 0.000 0.213 21 G C 0.287 175.176 174.900 -0.019 0.000 1.135 21 G CA 1.420 46.510 45.100 -0.016 0.000 0.772 21 G HN 0.139 8.424 8.290 0.000 0.006 0.542 22 S N -0.201 115.491 115.700 -0.014 0.000 2.470 22 S HA -0.047 4.431 4.470 0.013 0.000 0.225 22 S C 0.632 175.176 174.600 -0.092 0.000 1.006 22 S CA 0.212 58.412 58.200 -0.000 0.000 0.934 22 S CB 0.305 63.545 63.200 0.067 0.000 0.778 22 S HN -0.326 7.748 8.310 -0.007 0.232 0.517 23 L N 2.116 123.228 121.223 -0.185 0.000 2.490 23 L HA -0.168 3.713 4.340 -0.766 0.000 0.274 23 L C -0.415 176.310 176.870 -0.242 0.000 1.201 23 L CA 0.412 55.013 54.840 -0.399 0.000 0.869 23 L CB 0.290 42.148 42.059 -0.334 0.000 1.123 23 L HN -0.496 7.523 8.230 -0.125 0.136 0.484 24 A N 2.998 125.658 122.820 -0.267 0.000 2.520 24 A HA -0.090 4.203 4.320 -0.046 0.000 0.245 24 A C 0.639 178.195 177.584 -0.045 0.000 1.072 24 A CA 1.401 53.388 52.037 -0.083 0.000 0.761 24 A CB 0.193 19.204 19.000 0.018 0.000 1.004 24 A HN 0.322 8.194 8.150 -0.464 0.000 0.499 25 G N 1.840 110.632 108.800 -0.013 0.000 2.258 25 G HA2 -0.257 3.711 3.960 0.012 0.000 0.233 25 G HA3 -0.257 3.830 3.960 0.029 -0.109 0.233 25 G C -0.519 174.378 174.900 -0.005 0.000 1.006 25 G CA 0.333 45.437 45.100 0.008 0.000 0.620 25 G HN 0.375 8.659 8.290 -0.010 0.000 0.511 26 I N 3.043 123.598 120.570 -0.026 0.000 2.297 26 I HA 0.091 4.242 4.170 -0.031 0.000 0.291 26 I C -0.174 175.924 176.117 -0.030 0.000 1.033 26 I CA -1.554 59.726 61.300 -0.033 0.000 1.253 26 I CB -1.692 36.281 38.000 -0.045 0.000 1.396 26 I HN -0.388 7.700 8.210 -0.044 0.095 0.476 27 G N 7.069 115.852 108.800 -0.027 0.000 2.535 27 G HA2 0.221 4.172 3.960 -0.016 0.000 0.303 27 G HA3 0.221 4.170 3.960 -0.019 0.000 0.303 27 G C -0.085 174.803 174.900 -0.021 0.000 1.237 27 G CA -1.490 43.598 45.100 -0.020 0.000 0.986 27 G HN -0.167 8.105 8.290 -0.031 0.000 0.494 28 E N 0.269 120.460 120.200 -0.015 0.000 2.085 28 E HA -0.383 3.961 4.350 -0.011 0.000 0.194 28 E C 2.294 178.884 176.600 -0.018 0.000 0.994 28 E CA 3.366 59.758 56.400 -0.012 0.000 0.801 28 E CB -0.178 29.518 29.700 -0.007 0.000 0.743 28 E HN 0.441 8.794 8.360 -0.011 0.000 0.453 29 V N 0.271 120.172 119.914 -0.022 0.000 2.307 29 V HA -0.344 3.762 4.120 -0.024 0.000 0.245 29 V C 1.637 177.708 176.094 -0.039 0.000 1.045 29 V CA 3.727 66.010 62.300 -0.027 0.000 1.024 29 V CB -0.434 31.372 31.823 -0.028 0.000 0.651 29 V HN -0.251 7.921 8.190 -0.020 0.007 0.449 30 L N -1.747 119.448 121.223 -0.045 0.000 2.093 30 L HA -0.374 3.918 4.340 -0.080 0.000 0.208 30 L C 1.923 178.756 176.870 -0.061 0.000 1.085 30 L CA 2.439 57.240 54.840 -0.066 0.000 0.755 30 L CB -0.820 41.197 42.059 -0.069 0.000 0.904 30 L HN -0.256 7.950 8.230 -0.039 0.000 0.435 31 G N -1.820 106.955 108.800 -0.041 0.000 2.450 31 G HA2 -0.410 3.532 3.960 -0.031 0.000 0.220 31 G HA3 -0.410 3.540 3.960 -0.018 0.000 0.220 31 G C 0.900 175.791 174.900 -0.015 0.000 1.130 31 G CA 2.018 47.102 45.100 -0.026 0.000 0.760 31 G HN 0.656 8.812 8.290 -0.035 0.113 0.557 32 K N 1.825 122.214 120.400 -0.018 0.000 2.057 32 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 32 K C 2.414 179.006 176.600 -0.013 0.000 1.050 32 K CA 3.037 59.318 56.287 -0.011 0.000 0.935 32 K CB 0.056 32.547 32.500 -0.015 0.000 0.715 32 K HN -0.400 7.723 8.250 -0.024 0.113 0.439 33 K N -0.376 120.002 120.400 -0.036 0.000 2.057 33 K HA -0.267 4.032 4.320 -0.035 0.000 0.206 33 K C 2.744 179.324 176.600 -0.034 0.000 1.050 33 K CA 3.164 59.421 56.287 -0.049 0.000 0.935 33 K CB -0.045 32.401 32.500 -0.091 0.000 0.715 33 K HN -0.728 7.410 8.250 -0.046 0.084 0.439 34 L N -1.801 119.394 121.223 -0.048 0.000 2.083 34 L HA -0.406 3.918 4.340 -0.026 0.000 0.209 34 L C 1.904 178.882 176.870 0.180 0.000 1.083 34 L CA 3.238 58.083 54.840 0.008 0.000 0.752 34 L CB -0.412 41.601 42.059 -0.076 0.000 0.899 34 L HN -0.185 8.003 8.230 -0.069 0.000 0.433 35 E N 0.211 120.471 120.200 0.100 0.000 2.085 35 E HA -0.406 4.076 4.350 0.123 -0.058 0.194 35 E C 2.852 179.498 176.600 0.077 0.000 0.994 35 E CA 3.115 59.571 56.400 0.093 0.000 0.801 35 E CB -0.354 29.371 29.700 0.042 0.000 0.743 35 E HN -0.036 8.275 8.360 0.047 0.077 0.453 36 E N -1.377 118.856 120.200 0.055 0.000 2.338 36 E HA -0.196 4.169 4.350 0.025 0.000 0.197 36 E C 1.403 178.040 176.600 0.062 0.000 1.007 36 E CA 1.825 58.247 56.400 0.037 0.000 0.849 36 E CB -0.029 29.680 29.700 0.014 0.000 0.774 36 E HN -0.378 7.924 8.360 0.041 0.082 0.506 37 R N -3.330 117.248 120.500 0.130 0.000 2.310 37 R HA 0.011 4.425 4.340 0.124 0.000 0.202 37 R C 0.161 176.561 176.300 0.166 0.000 0.933 37 R CA -0.569 55.652 56.100 0.203 0.000 1.054 37 R CB -0.132 30.361 30.300 0.323 0.000 0.985 37 R HN -0.627 7.539 8.270 0.149 0.193 0.489 38 G N -1.733 107.101 108.800 0.057 0.000 2.163 38 G HA2 -0.302 3.594 3.960 -0.108 0.000 0.213 38 G HA3 -0.302 3.499 3.960 -0.266 0.000 0.213 38 G C -0.338 174.353 174.900 -0.348 0.000 0.991 38 G CA -0.169 44.829 45.100 -0.170 0.000 0.653 38 G HN -0.108 8.044 8.290 0.090 0.192 0.518 39 F N 1.699 121.642 119.950 -0.011 0.000 2.387 39 F HA 0.188 4.662 4.527 -0.089 0.000 0.332 39 F C -0.399 175.356 175.800 -0.074 0.000 1.174 39 F CA -1.517 56.456 58.000 -0.046 0.000 1.257 39 F CB -1.158 37.850 39.000 0.014 0.000 1.569 39 F HN -0.243 8.216 8.300 0.338 0.043 0.554 40 D N 0.303 120.703 120.400 -0.001 0.000 2.355 40 D HA -0.095 4.561 4.640 0.026 0.000 0.218 40 D C -0.500 175.779 176.300 -0.035 0.000 1.004 40 D CA 0.378 54.375 54.000 -0.005 0.000 0.880 40 D CB 0.436 41.225 40.800 -0.018 0.000 0.911 40 D HN -0.161 8.162 8.370 -0.079 0.000 0.528 41 K N -3.204 117.121 120.400 -0.126 0.000 2.385 41 K HA 0.356 4.641 4.320 -0.057 0.000 0.248 41 K C 0.230 176.705 176.600 -0.209 0.000 0.955 41 K CA -1.812 54.364 56.287 -0.185 0.000 0.816 41 K CB 3.182 35.466 32.500 -0.359 0.000 1.250 41 K HN -0.803 7.293 8.250 -0.164 0.055 0.434 42 A N 2.922 125.690 122.820 -0.087 0.000 1.933 42 A HA -0.240 4.058 4.320 -0.036 0.000 0.218 42 A C 0.824 178.367 177.584 -0.069 0.000 1.175 42 A CA 3.222 55.234 52.037 -0.042 0.000 0.628 42 A CB -0.166 18.857 19.000 0.037 0.000 0.814 42 A HN 0.279 8.420 8.150 -0.016 0.000 0.444 43 Y N -5.094 115.196 120.300 -0.016 0.000 2.483 43 Y HA -0.235 4.236 4.550 -0.132 0.000 0.291 43 Y C 1.175 177.091 175.900 0.027 0.000 1.143 43 Y CA 0.708 58.773 58.100 -0.058 0.000 1.289 43 Y CB -1.623 36.785 38.460 -0.086 0.000 0.983 43 Y HN 0.092 8.403 8.280 0.052 0.000 0.556 44 V N -0.594 118.999 119.914 -0.536 0.000 2.591 44 V HA -0.307 3.774 4.120 -0.065 0.000 0.249 44 V C 1.440 177.691 176.094 0.262 0.000 1.053 44 V CA 2.192 64.395 62.300 -0.162 0.000 1.068 44 V CB -0.839 30.825 31.823 -0.266 0.000 0.689 44 V HN -0.520 7.057 8.190 -0.748 0.164 0.462 45 V N 0.345 120.386 119.914 0.211 0.000 2.488 45 V HA -0.421 3.751 4.120 0.086 0.000 0.246 45 V C 1.644 177.792 176.094 0.090 0.000 1.046 45 V CA 4.279 66.657 62.300 0.130 0.000 1.053 45 V CB 0.047 31.898 31.823 0.046 0.000 0.679 45 V HN -0.660 7.441 8.190 0.066 0.129 0.458 46 L N -0.693 120.564 121.223 0.058 0.000 2.079 46 L HA -0.277 4.094 4.340 0.052 0.000 0.210 46 L C 1.666 178.621 176.870 0.142 0.000 1.081 46 L CA 2.953 57.828 54.840 0.058 0.000 0.752 46 L CB -0.573 41.450 42.059 -0.060 0.000 0.896 46 L HN 0.156 8.403 8.230 0.029 0.000 0.433 47 G N -3.140 105.739 108.800 0.132 0.000 2.440 47 G HA2 -0.474 3.561 3.960 0.125 0.000 0.218 47 G HA3 -0.474 3.567 3.960 0.134 0.000 0.218 47 G C 0.704 175.650 174.900 0.076 0.000 1.154 47 G CA 2.290 47.465 45.100 0.125 0.000 0.767 47 G HN -0.422 7.846 8.290 0.131 0.101 0.552 48 Q N 2.583 122.405 119.800 0.037 0.000 2.096 48 Q HA -0.271 3.967 4.340 -0.170 0.000 0.204 48 Q C 1.850 177.802 176.000 -0.080 0.000 0.982 48 Q CA 2.546 58.242 55.803 -0.179 0.000 0.850 48 Q CB -0.563 27.789 28.738 -0.644 0.000 0.901 48 Q HN -0.698 7.524 8.270 0.091 0.103 0.422 49 F N 0.590 120.504 119.950 -0.061 0.000 2.171 49 F HA -0.398 4.201 4.527 0.120 0.000 0.300 49 F C 1.235 177.017 175.800 -0.030 0.000 1.090 49 F CA 3.405 61.399 58.000 -0.009 0.000 1.293 49 F CB 0.050 38.977 39.000 -0.122 0.000 1.013 49 F HN -0.696 7.658 8.300 0.230 0.084 0.486 50 L N -2.473 118.755 121.223 0.008 0.000 2.093 50 L HA -0.328 3.910 4.340 -0.169 0.000 0.208 50 L C 2.590 179.392 176.870 -0.114 0.000 1.085 50 L CA 3.063 57.861 54.840 -0.070 0.000 0.755 50 L CB -0.351 41.747 42.059 0.065 0.000 0.904 50 L HN -0.346 7.884 8.230 0.160 0.096 0.435 51 V N -0.257 119.608 119.914 -0.082 0.000 2.626 51 V HA -0.346 3.741 4.120 -0.054 0.000 0.252 51 V C 1.343 177.373 176.094 -0.108 0.000 1.067 51 V CA 3.580 65.833 62.300 -0.078 0.000 1.081 51 V CB -0.420 31.362 31.823 -0.069 0.000 0.686 51 V HN -0.015 8.064 8.190 -0.052 0.080 0.468 52 L N -3.936 117.194 121.223 -0.155 0.000 2.627 52 L HA 0.026 4.318 4.340 -0.080 0.000 0.232 52 L C -0.781 175.987 176.870 -0.171 0.000 1.150 52 L CA -0.625 54.139 54.840 -0.127 0.000 0.917 52 L CB -1.192 40.828 42.059 -0.064 0.000 1.104 52 L HN -0.400 7.591 8.230 -0.181 0.130 0.445 53 K N -2.477 117.796 120.400 -0.211 0.000 3.012 53 K HA -0.443 3.765 4.320 -0.187 0.000 0.259 53 K C -1.078 175.360 176.600 -0.270 0.000 0.989 53 K CA 1.012 57.183 56.287 -0.194 0.000 0.728 53 K CB -2.726 29.719 32.500 -0.090 0.000 1.260 53 K HN -0.480 7.460 8.250 -0.197 0.191 0.480 54 K N -9.168 110.866 120.400 -0.610 0.000 3.193 54 K HA -0.473 2.867 4.320 -1.632 0.000 0.294 54 K C -1.014 175.569 176.600 -0.028 0.000 1.185 54 K CA 1.248 57.134 56.287 -0.669 0.000 0.866 54 K CB -1.883 30.441 32.500 -0.293 0.000 1.227 54 K HN -0.392 7.354 8.250 -0.821 0.012 0.467 55 D N 0.935 121.327 120.400 -0.014 0.000 2.349 55 D HA -0.103 4.602 4.640 0.107 0.000 0.266 55 D C 0.415 176.867 176.300 0.253 0.000 1.293 55 D CA 0.973 55.040 54.000 0.112 0.000 0.926 55 D CB 0.081 40.921 40.800 0.068 0.000 1.090 55 D HN 0.001 8.120 8.370 -0.114 0.182 0.502 56 E N 5.723 126.068 120.200 0.243 0.000 2.077 56 E HA -0.423 4.156 4.350 0.380 0.000 0.193 56 E C 0.966 177.660 176.600 0.156 0.000 0.989 56 E CA 4.017 60.492 56.400 0.124 0.000 0.800 56 E CB 0.127 29.577 29.700 -0.416 0.000 0.746 56 E HN -0.072 8.400 8.360 0.187 0.000 0.452 57 D N -1.373 119.085 120.400 0.097 0.000 2.117 57 D HA -0.189 4.496 4.640 0.075 0.000 0.198 57 D C 2.378 178.761 176.300 0.138 0.000 0.982 57 D CA 3.128 57.182 54.000 0.091 0.000 0.828 57 D CB -1.069 39.762 40.800 0.051 0.000 0.967 57 D HN 0.450 8.863 8.370 0.071 0.000 0.464 58 L N -0.709 120.608 121.223 0.158 0.000 2.072 58 L HA -0.163 4.257 4.340 0.133 0.000 0.205 58 L C 2.358 179.380 176.870 0.254 0.000 1.079 58 L CA 2.551 57.490 54.840 0.165 0.000 0.752 58 L CB 0.046 42.178 42.059 0.122 0.000 0.906 58 L HN -0.628 7.690 8.230 0.146 0.000 0.436 59 F N 0.496 120.563 119.950 0.195 0.000 2.102 59 F HA -0.461 4.243 4.527 0.294 0.000 0.298 59 F C 1.332 177.334 175.800 0.336 0.000 1.105 59 F CA 4.324 62.508 58.000 0.306 0.000 1.239 59 F CB 0.232 39.484 39.000 0.421 0.000 0.991 59 F HN 0.508 8.962 8.300 0.436 0.107 0.474 60 R N -2.091 118.632 120.500 0.370 0.000 2.081 60 R HA -0.496 3.931 4.340 0.144 0.000 0.235 60 R C 2.423 178.744 176.300 0.035 0.000 1.131 60 R CA 3.996 60.202 56.100 0.177 0.000 0.960 60 R CB -0.380 30.028 30.300 0.181 0.000 0.856 60 R HN 0.228 8.782 8.270 0.474 0.000 0.436 61 E N 0.131 120.374 120.200 0.071 0.000 2.072 61 E HA -0.340 4.006 4.350 -0.006 0.000 0.191 61 E C 1.882 178.482 176.600 -0.000 0.000 0.985 61 E CA 3.084 59.501 56.400 0.029 0.000 0.801 61 E CB -0.019 29.715 29.700 0.058 0.000 0.750 61 E HN -0.285 8.148 8.360 0.122 0.000 0.452 62 W N 1.554 122.765 121.300 -0.148 0.000 2.354 62 W HA -0.345 4.241 4.660 -0.124 0.000 0.315 62 W C 1.865 178.216 176.519 -0.281 0.000 1.206 62 W CA 4.360 61.589 57.345 -0.193 0.000 1.290 62 W CB 0.047 29.385 29.460 -0.204 0.000 1.152 62 W HN 0.403 8.528 8.180 0.206 0.179 0.489 63 L N -0.419 120.541 121.223 -0.439 0.000 2.017 63 L HA -0.434 3.057 4.340 -1.415 0.000 0.208 63 L C 1.590 178.144 176.870 -0.526 0.000 1.073 63 L CA 3.577 57.962 54.840 -0.758 0.000 0.745 63 L CB -0.362 41.398 42.059 -0.499 0.000 0.894 63 L HN 0.359 8.479 8.230 -0.183 0.000 0.432 64 K N -0.689 119.526 120.400 -0.308 0.000 2.026 64 K HA -0.412 3.888 4.320 -0.194 -0.096 0.208 64 K C 2.148 178.605 176.600 -0.237 0.000 1.048 64 K CA 3.595 59.755 56.287 -0.211 0.000 0.929 64 K CB -0.342 32.088 32.500 -0.115 0.000 0.713 64 K HN -0.086 8.019 8.250 -0.243 0.000 0.439 65 D N -2.758 117.496 120.400 -0.245 0.000 2.178 65 D HA -0.176 4.370 4.640 -0.156 0.000 0.202 65 D C 1.798 177.915 176.300 -0.305 0.000 0.974 65 D CA 2.780 56.651 54.000 -0.215 0.000 0.841 65 D CB 0.073 40.781 40.800 -0.154 0.000 0.953 65 D HN 0.047 8.164 8.370 -0.227 0.116 0.478 66 T N -0.698 113.543 114.554 -0.523 0.000 2.896 66 T HA -0.090 4.007 4.350 -0.421 0.000 0.263 66 T C 1.677 176.128 174.700 -0.416 0.000 1.050 66 T CA 3.804 65.550 62.100 -0.590 0.000 1.140 66 T CB 0.937 69.091 68.868 -1.190 0.000 0.877 66 T HN 0.273 7.912 8.240 -0.650 0.210 0.457 67 C N -4.579 114.485 119.300 -0.393 0.000 3.480 67 C HA 0.305 4.637 4.460 -0.214 0.000 0.480 67 C C -0.075 174.804 174.990 -0.186 0.000 1.410 67 C CA -1.052 57.810 59.018 -0.260 0.000 2.172 67 C CB 3.751 31.329 27.740 -0.269 0.000 3.162 67 C HN 0.305 8.264 8.230 -0.452 0.000 0.635 68 G N 0.965 109.651 108.800 -0.190 0.000 2.148 68 G HA2 -0.355 3.610 3.960 -0.122 0.000 0.203 68 G HA3 -0.355 3.540 3.960 -0.107 0.000 0.203 68 G C -0.745 174.090 174.900 -0.108 0.000 0.993 68 G CA -0.170 44.853 45.100 -0.128 0.000 0.661 68 G HN -0.203 7.841 8.290 -0.242 0.102 0.518 69 A N -0.154 122.589 122.820 -0.128 0.000 2.536 69 A HA -0.243 4.034 4.320 -0.072 0.000 0.234 69 A C -0.318 177.231 177.584 -0.058 0.000 1.076 69 A CA 0.681 52.666 52.037 -0.086 0.000 0.769 69 A CB 0.635 19.582 19.000 -0.089 0.000 1.020 69 A HN -0.589 7.456 8.150 -0.176 0.000 0.508 70 N N 0.544 119.224 118.700 -0.033 0.000 2.434 70 N HA 0.011 4.735 4.740 -0.027 0.000 0.266 70 N C 1.314 176.822 175.510 -0.003 0.000 1.223 70 N CA -0.666 52.372 53.050 -0.020 0.000 0.972 70 N CB 0.950 39.428 38.487 -0.015 0.000 1.207 70 N HN -0.027 8.336 8.380 -0.028 0.000 0.525 71 A N 0.850 123.669 122.820 -0.000 0.000 1.978 71 A HA -0.255 4.078 4.320 0.022 0.000 0.220 71 A C 1.984 179.583 177.584 0.024 0.000 1.170 71 A CA 3.199 55.244 52.037 0.013 0.000 0.636 71 A CB -0.176 18.826 19.000 0.005 0.000 0.810 71 A HN 0.499 8.645 8.150 -0.007 0.000 0.448 72 K N -2.296 118.113 120.400 0.015 0.000 2.031 72 K HA -0.331 4.000 4.320 0.018 0.000 0.205 72 K C 1.934 178.554 176.600 0.032 0.000 1.049 72 K CA 2.715 59.013 56.287 0.018 0.000 0.939 72 K CB -0.473 32.031 32.500 0.007 0.000 0.717 72 K HN 0.071 8.306 8.250 0.006 0.019 0.438 73 Q N -2.734 117.083 119.800 0.028 0.000 2.167 73 Q HA -0.251 4.109 4.340 0.033 0.000 0.202 73 Q C 2.298 178.349 176.000 0.084 0.000 0.970 73 Q CA 3.007 58.832 55.803 0.037 0.000 0.855 73 Q CB -0.002 28.744 28.738 0.013 0.000 0.911 73 Q HN 0.156 8.436 8.270 0.016 0.000 0.438 74 S N -0.590 115.174 115.700 0.106 0.000 2.406 74 S HA -0.330 4.309 4.470 0.282 0.000 0.228 74 S C 1.671 176.430 174.600 0.266 0.000 1.020 74 S CA 3.587 61.922 58.200 0.225 0.000 0.965 74 S CB -0.228 63.091 63.200 0.198 0.000 0.798 74 S HN -0.158 8.175 8.310 0.071 0.020 0.488 75 R N 1.440 122.035 120.500 0.158 0.000 2.096 75 R HA -0.327 4.110 4.340 0.161 0.000 0.235 75 R C 2.061 178.455 176.300 0.156 0.000 1.127 75 R CA 3.788 59.972 56.100 0.141 0.000 0.968 75 R CB -0.243 30.096 30.300 0.066 0.000 0.861 75 R HN -0.827 7.420 8.270 0.110 0.088 0.440 76 D N -0.609 119.857 120.400 0.110 0.000 2.144 76 D HA -0.141 4.538 4.640 0.066 0.000 0.200 76 D C 2.226 178.581 176.300 0.090 0.000 0.978 76 D CA 3.150 57.200 54.000 0.083 0.000 0.833 76 D CB -0.552 40.277 40.800 0.048 0.000 0.961 76 D HN -0.595 7.827 8.370 0.095 0.005 0.470 77 C N -0.466 118.901 119.300 0.112 0.000 2.446 77 C HA -0.142 4.380 4.460 -0.053 -0.094 0.277 77 C C 1.900 176.801 174.990 -0.148 0.000 1.275 77 C CA 3.348 62.392 59.018 0.044 0.000 1.727 77 C CB -0.828 27.077 27.740 0.275 0.000 2.010 77 C HN -0.670 7.573 8.230 0.162 0.084 0.486 78 F N 2.219 122.046 119.950 -0.205 0.000 2.026 78 F HA -0.421 3.580 4.527 -0.876 0.000 0.296 78 F C 1.527 177.146 175.800 -0.300 0.000 1.133 78 F CA 4.776 62.528 58.000 -0.413 0.000 1.188 78 F CB -0.038 38.891 39.000 -0.120 0.000 0.968 78 F HN 0.436 8.897 8.300 0.270 0.000 0.476 79 G N -3.052 105.836 108.800 0.147 0.000 2.432 79 G HA2 -0.431 3.555 3.960 0.044 0.000 0.219 79 G HA3 -0.431 3.661 3.960 0.220 0.000 0.219 79 G C 0.789 175.719 174.900 0.051 0.000 1.135 79 G CA 2.224 47.388 45.100 0.108 0.000 0.767 79 G HN 0.045 8.544 8.290 0.347 0.000 0.550 80 C N 2.583 121.913 119.300 0.050 0.000 2.453 80 C HA -0.285 4.173 4.460 -0.003 0.000 0.277 80 C C 1.470 176.351 174.990 -0.182 0.000 1.262 80 C CA 2.372 61.383 59.018 -0.012 0.000 1.718 80 C CB -0.582 27.147 27.740 -0.019 0.000 2.031 80 C HN -0.097 7.967 8.230 0.037 0.188 0.480 81 L N -0.589 120.386 121.223 -0.412 0.000 2.072 81 L HA -0.416 3.792 4.340 -0.221 0.000 0.205 81 L C 2.105 178.656 176.870 -0.532 0.000 1.079 81 L CA 3.056 57.583 54.840 -0.521 0.000 0.752 81 L CB -0.526 40.944 42.059 -0.980 0.000 0.906 81 L HN 0.553 8.377 8.230 -0.473 0.122 0.436 82 R N -0.764 119.253 120.500 -0.805 0.000 2.075 82 R HA -0.422 3.707 4.340 -0.351 0.000 0.232 82 R C 1.991 178.229 176.300 -0.104 0.000 1.126 82 R CA 3.605 59.413 56.100 -0.486 0.000 0.963 82 R CB -0.066 29.853 30.300 -0.635 0.000 0.858 82 R HN 0.524 8.108 8.270 -0.955 0.113 0.435 83 E N -0.543 119.629 120.200 -0.047 0.000 2.107 83 E HA -0.272 4.273 4.350 0.022 -0.182 0.191 83 E C 1.928 178.591 176.600 0.106 0.000 0.982 83 E CA 2.658 59.082 56.400 0.039 0.000 0.809 83 E CB -0.239 29.500 29.700 0.066 0.000 0.756 83 E HN 0.075 8.266 8.360 -0.094 0.113 0.459 84 W N 1.029 122.358 121.300 0.048 0.000 2.358 84 W HA -0.339 4.503 4.660 0.304 0.000 0.303 84 W C 1.755 178.412 176.519 0.230 0.000 1.208 84 W CA 4.244 61.729 57.345 0.234 0.000 1.274 84 W CB 0.063 29.718 29.460 0.324 0.000 1.138 84 W HN -0.430 7.929 8.180 0.298 0.000 0.515 85 C N -1.755 117.790 119.300 0.409 0.000 2.429 85 C HA -0.611 4.035 4.460 0.310 0.000 0.277 85 C C 2.269 177.261 174.990 0.002 0.000 1.262 85 C CA 5.269 64.440 59.018 0.254 0.000 1.733 85 C CB -0.522 27.401 27.740 0.305 0.000 2.010 85 C HN -0.103 8.375 8.230 0.413 -0.001 0.483 86 D N 0.599 120.990 120.400 -0.016 0.000 2.182 86 D HA -0.203 4.409 4.640 -0.047 0.000 0.201 86 D C 1.245 177.425 176.300 -0.199 0.000 0.986 86 D CA 3.103 57.058 54.000 -0.075 0.000 0.847 86 D CB -0.559 40.213 40.800 -0.046 0.000 0.942 86 D HN -0.303 7.991 8.370 0.032 0.095 0.467 87 A N -2.989 119.626 122.820 -0.341 0.000 1.997 87 A HA -0.017 4.024 4.320 -0.465 0.000 0.212 87 A C 0.972 178.018 177.584 -0.897 0.000 1.178 87 A CA 1.723 53.387 52.037 -0.623 0.000 0.698 87 A CB 0.818 19.344 19.000 -0.790 0.000 0.842 87 A HN -0.485 7.378 8.150 -0.284 0.117 0.458 88 F N -4.160 115.342 119.950 -0.746 0.000 2.682 88 F HA 0.243 4.390 4.527 -0.633 0.000 0.308 88 F C -0.330 175.152 175.800 -0.530 0.000 1.093 88 F CA 0.184 57.633 58.000 -0.919 0.000 1.244 88 F CB 2.128 39.758 39.000 -2.282 0.000 1.052 88 F HN 0.343 8.129 8.300 -0.669 0.112 0.573 89 L N 0.000 121.119 121.223 -0.173 0.000 2.949 89 L HA 0.000 4.353 4.340 0.021 0.000 0.249 89 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 89 L CB 0.000 42.142 42.059 0.138 0.000 0.961 89 L HN 0.000 7.997 8.230 -0.223 0.100 0.502