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 1kfh_4_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.158 4.170 -0.019 0.000 0.000 1 I C 0.000 176.094 176.117 -0.038 0.000 0.000 1 I CA 0.000 61.288 61.300 -0.019 0.000 0.000 1 I CB 0.000 37.995 38.000 -0.009 0.000 0.000 2 V N 5.437 125.323 119.914 -0.047 0.000 2.397 2 V HA -0.013 4.150 4.120 -0.081 -0.091 0.262 2 V C -0.957 175.076 176.094 -0.103 0.000 1.047 2 V CA 1.034 63.288 62.300 -0.078 0.000 1.003 2 V CB -1.139 30.636 31.823 -0.080 0.000 1.037 2 V HN 0.178 8.346 8.190 -0.037 0.000 0.480 3 c N 7.693 126.220 118.600 -0.121 0.000 2.634 3 c HA 0.519 5.117 4.570 -0.103 -0.090 0.313 3 c C -0.108 173.888 174.090 -0.156 0.000 1.198 3 c CA -1.698 54.557 56.329 -0.124 0.000 1.605 3 c CB 3.862 46.304 42.510 -0.113 0.000 2.196 3 c HN 1.146 9.213 8.230 -0.110 0.097 0.486 4 H N 4.366 123.397 119.070 -0.065 0.000 3.082 4 H HA 0.019 4.640 4.556 -0.038 -0.088 0.275 4 H C 0.247 175.526 175.328 -0.081 0.000 1.032 4 H CA 0.861 56.879 56.048 -0.051 0.000 1.477 4 H CB -0.244 29.509 29.762 -0.016 0.000 1.520 4 H HN 0.488 9.151 8.280 0.056 -0.349 0.521 5 T N 1.499 116.066 114.554 0.023 0.000 2.794 5 T HA 0.446 4.916 4.350 -0.043 -0.146 0.280 5 T C 1.120 175.821 174.700 0.000 0.000 0.987 5 T CA -2.117 59.974 62.100 -0.016 0.000 0.993 5 T CB 2.014 70.861 68.868 -0.035 0.000 0.939 5 T HN 0.527 8.667 8.240 0.012 0.107 0.449 6 T N 3.529 118.081 114.554 -0.002 0.000 3.085 6 T HA -0.100 4.233 4.350 -0.028 0.000 0.263 6 T C 1.051 175.745 174.700 -0.010 0.000 1.127 6 T CA 1.668 63.763 62.100 -0.010 0.000 1.103 6 T CB -0.471 68.399 68.868 0.004 0.000 0.921 6 T HN 0.848 8.970 8.240 -0.003 0.116 0.510 7 A N 0.515 123.332 122.820 -0.005 0.000 2.121 7 A HA -0.058 4.262 4.320 0.001 0.000 0.218 7 A C -0.311 177.267 177.584 -0.011 0.000 1.154 7 A CA 1.099 53.134 52.037 -0.003 0.000 0.679 7 A CB 0.030 19.030 19.000 -0.000 0.000 0.795 7 A HN 0.324 8.425 8.150 -0.006 0.045 0.458 8 T N -3.858 110.686 114.554 -0.016 0.000 2.823 8 T HA 0.140 4.480 4.350 -0.017 0.000 0.279 8 T C -1.382 173.302 174.700 -0.026 0.000 0.998 8 T CA -1.380 60.709 62.100 -0.019 0.000 0.994 8 T CB 1.997 70.854 68.868 -0.019 0.000 0.960 8 T HN -0.738 7.335 8.240 -0.016 0.157 0.448 9 S N 3.365 119.049 115.700 -0.026 0.000 2.530 9 S HA 0.270 4.713 4.470 -0.044 0.000 0.322 9 S C -0.637 173.947 174.600 -0.027 0.000 1.085 9 S CA -3.695 54.486 58.200 -0.033 0.000 1.096 9 S CB 0.752 63.934 63.200 -0.030 0.000 0.988 9 S HN 0.081 8.378 8.310 -0.021 0.000 0.466 10 P HA 0.226 4.609 4.420 -0.061 0.000 0.274 10 P C -0.980 176.296 177.300 -0.040 0.000 1.237 10 P CA -0.517 62.556 63.100 -0.045 0.000 0.793 10 P CB 0.758 32.434 31.700 -0.040 0.000 0.977 11 I N 0.403 120.931 120.570 -0.070 0.000 2.943 11 I HA -0.204 4.278 4.170 -0.025 -0.327 0.296 11 I C 0.315 176.457 176.117 0.042 0.000 1.220 11 I CA 0.835 62.111 61.300 -0.040 0.000 1.409 11 I CB -0.536 37.388 38.000 -0.128 0.000 1.374 11 I HN 0.068 8.209 8.210 -0.115 0.000 0.545 12 S N 6.685 122.414 115.700 0.049 0.000 2.570 12 S HA 0.309 4.832 4.470 0.089 0.000 0.286 12 S C -1.251 173.315 174.600 -0.057 0.000 1.099 12 S CA -2.091 56.129 58.200 0.034 0.000 0.913 12 S CB 3.639 66.833 63.200 -0.009 0.000 1.085 12 S HN -0.259 8.065 8.310 0.022 0.000 0.480 13 A N 3.291 125.979 122.820 -0.219 0.000 2.544 13 A HA 0.070 4.292 4.320 -0.437 -0.164 0.301 13 A C -0.327 177.143 177.584 -0.190 0.000 1.368 13 A CA -0.338 51.461 52.037 -0.397 0.000 1.045 13 A CB -0.990 17.645 19.000 -0.608 0.000 1.129 13 A HN 0.414 8.470 8.150 -0.156 0.000 0.540 14 V N 0.770 120.600 119.914 -0.141 0.000 2.667 14 V HA 0.437 4.511 4.120 -0.077 0.000 0.308 14 V C -0.640 175.408 176.094 -0.077 0.000 1.048 14 V CA -2.533 59.715 62.300 -0.087 0.000 0.928 14 V CB 2.575 34.362 31.823 -0.061 0.000 1.004 14 V HN 0.406 8.410 8.190 -0.151 0.095 0.444 15 T N 6.267 120.787 114.554 -0.057 0.000 2.987 15 T HA -0.037 4.436 4.350 -0.048 -0.151 0.288 15 T C 0.078 174.758 174.700 -0.033 0.000 0.981 15 T CA 0.974 63.048 62.100 -0.043 0.000 1.031 15 T CB -1.376 67.472 68.868 -0.034 0.000 0.976 15 T HN 0.093 8.302 8.240 -0.051 0.000 0.612 16 c N 8.200 126.779 118.600 -0.034 0.000 2.585 16 c HA 0.036 4.592 4.570 -0.022 0.000 0.406 16 c C -1.503 172.580 174.090 -0.012 0.000 1.312 16 c CA -1.651 54.663 56.329 -0.024 0.000 1.924 16 c CB -0.925 41.567 42.510 -0.030 0.000 2.578 16 c HN 0.219 8.424 8.230 -0.042 0.000 0.580 17 P HA -0.054 4.364 4.420 -0.003 0.000 0.266 17 P C -2.365 174.937 177.300 0.004 0.000 1.186 17 P CA -0.744 62.356 63.100 -0.001 0.000 0.767 17 P CB 0.074 31.775 31.700 0.003 0.000 0.820 18 P HA -0.259 4.165 4.420 0.007 0.000 0.269 18 P C 0.793 178.100 177.300 0.012 0.000 1.205 18 P CA 0.607 63.712 63.100 0.007 0.000 0.780 18 P CB 0.231 31.935 31.700 0.005 0.000 0.858 19 G N -1.446 107.362 108.800 0.014 0.000 2.248 19 G HA2 -0.366 3.605 3.960 0.018 0.000 0.263 19 G HA3 -0.366 3.606 3.960 0.020 0.000 0.263 19 G C -1.782 173.136 174.900 0.029 0.000 1.082 19 G CA -0.129 44.982 45.100 0.020 0.000 0.863 19 G HN 0.313 8.610 8.290 0.012 0.000 0.495 20 E N -1.666 118.550 120.200 0.027 0.000 2.558 20 E HA 0.064 4.555 4.350 0.051 -0.110 0.345 20 E C -2.414 174.201 176.600 0.026 0.000 0.928 20 E CA -0.046 56.374 56.400 0.033 0.000 0.774 20 E CB 1.191 30.905 29.700 0.023 0.000 1.462 20 E HN -0.351 8.022 8.360 0.021 0.000 0.387 21 N N 3.575 122.297 118.700 0.037 0.000 2.211 21 N HA 0.152 4.904 4.740 0.020 0.000 0.216 21 N C -0.824 174.709 175.510 0.039 0.000 1.240 21 N CA 0.653 53.721 53.050 0.030 0.000 0.895 21 N CB 3.083 41.586 38.487 0.026 0.000 1.102 21 N HN 0.337 8.715 8.380 0.052 0.033 0.498 22 L N -3.467 117.795 121.223 0.065 0.000 2.354 22 L HA 0.684 5.213 4.340 0.066 -0.149 0.269 22 L C -1.777 175.149 176.870 0.092 0.000 1.005 22 L CA -1.727 53.167 54.840 0.091 0.000 0.819 22 L CB 2.779 44.921 42.059 0.137 0.000 1.311 22 L HN 0.243 8.453 8.230 0.077 0.067 0.423 23 c N -0.305 118.333 118.600 0.063 0.000 2.376 23 c HA 0.895 5.525 4.570 -0.173 -0.164 0.335 23 c C -0.660 173.474 174.090 0.072 0.000 1.229 23 c CA -1.555 54.758 56.329 -0.028 0.000 1.867 23 c CB 1.139 43.644 42.510 -0.008 0.000 2.319 23 c HN 0.973 9.136 8.230 0.069 0.108 0.515 24 Y N -3.178 117.155 120.300 0.054 0.000 2.534 24 Y HA 0.949 5.762 4.550 0.036 -0.241 0.345 24 Y C -1.851 174.087 175.900 0.064 0.000 1.031 24 Y CA -2.707 55.421 58.100 0.047 0.000 1.022 24 Y CB 2.755 41.234 38.460 0.031 0.000 1.292 24 Y HN 1.023 8.973 8.280 -0.551 0.000 0.459 25 R N 0.877 121.515 120.500 0.229 0.000 2.229 25 R HA 0.380 4.938 4.340 0.174 -0.114 0.332 25 R C -1.132 175.329 176.300 0.269 0.000 0.989 25 R CA -0.999 55.220 56.100 0.199 0.000 0.842 25 R CB 1.329 31.690 30.300 0.102 0.000 1.119 25 R HN 0.530 8.920 8.270 0.200 0.000 0.456 26 K N 7.532 128.152 120.400 0.366 0.000 2.360 26 K HA 0.232 4.755 4.320 0.184 -0.093 0.235 26 K C -1.820 175.097 176.600 0.527 0.000 1.077 26 K CA -0.862 55.644 56.287 0.365 0.000 1.035 26 K CB 0.697 33.480 32.500 0.472 0.000 1.623 26 K HN 1.035 9.401 8.250 0.375 0.109 0.462 27 M N 3.065 122.891 119.600 0.376 0.000 2.243 27 M HA 1.027 5.966 4.480 0.345 -0.253 0.324 27 M C -2.180 174.378 176.300 0.430 0.000 1.031 27 M CA -1.414 54.100 55.300 0.357 0.000 0.949 27 M CB 2.741 35.427 32.600 0.144 0.000 1.615 27 M HN 0.556 8.978 8.290 0.220 0.000 0.430 28 W N -1.177 120.108 121.300 -0.026 0.000 3.296 28 W HA 0.555 5.186 4.660 -0.049 0.000 0.314 28 W C -2.671 173.855 176.519 0.011 0.000 1.238 28 W CA -1.473 55.860 57.345 -0.020 0.000 1.193 28 W CB 2.083 31.541 29.460 -0.002 0.000 1.383 28 W HN 0.807 9.164 8.180 0.295 0.000 0.545 29 c N 3.527 122.273 118.600 0.244 0.000 2.629 29 c HA -0.022 4.546 4.570 -0.002 0.000 0.410 29 c C 0.998 175.144 174.090 0.094 0.000 1.339 29 c CA 0.958 57.330 56.329 0.071 0.000 1.810 29 c CB -1.726 40.778 42.510 -0.011 0.000 2.549 29 c HN 0.983 9.368 8.230 0.257 0.000 0.589 30 D N 7.244 127.632 120.400 -0.021 0.000 2.196 30 D HA -0.052 4.635 4.640 0.079 0.000 0.228 30 D C 0.131 176.428 176.300 -0.004 0.000 1.028 30 D CA 0.595 54.592 54.000 -0.004 0.000 0.924 30 D CB 0.161 40.914 40.800 -0.078 0.000 1.025 30 D HN 0.329 8.657 8.370 -0.070 0.000 0.438 31 A N -0.861 121.954 122.820 -0.008 0.000 2.896 31 A HA 0.164 4.501 4.320 0.028 0.000 0.232 31 A C 0.234 177.785 177.584 -0.055 0.000 1.809 31 A CA -0.671 51.381 52.037 0.024 0.000 0.855 31 A CB 0.757 19.809 19.000 0.086 0.000 1.773 31 A HN -0.380 7.764 8.150 -0.011 0.000 0.644 32 F N 0.622 120.586 119.950 0.023 0.000 2.626 32 F HA -0.053 4.492 4.527 0.031 0.000 0.374 32 F C 0.970 176.780 175.800 0.017 0.000 1.184 32 F CA -0.556 57.458 58.000 0.023 0.000 1.339 32 F CB -2.121 36.890 39.000 0.018 0.000 1.730 32 F HN 0.213 8.738 8.300 0.374 0.000 0.650 33 c N 1.758 120.368 118.600 0.017 0.000 2.282 33 c HA -0.532 4.129 4.570 0.010 -0.085 0.241 33 c C 1.576 175.692 174.090 0.044 0.000 1.033 33 c CA 2.683 59.020 56.329 0.015 0.000 1.869 33 c CB -1.817 40.682 42.510 -0.018 0.000 1.984 33 c HN 0.175 8.274 8.230 -0.073 0.087 0.403 34 S N 1.728 117.469 115.700 0.068 0.000 2.402 34 S HA -0.354 4.141 4.470 0.042 0.000 0.233 34 S C 0.727 175.365 174.600 0.064 0.000 1.030 34 S CA 2.522 60.761 58.200 0.065 0.000 1.003 34 S CB -0.192 63.057 63.200 0.082 0.000 0.813 34 S HN 0.209 8.566 8.310 0.079 0.000 0.477 35 S N 0.228 115.981 115.700 0.088 0.000 2.691 35 S HA 0.202 4.701 4.470 0.048 0.000 0.241 35 S C -0.119 174.520 174.600 0.065 0.000 1.077 35 S CA 0.247 58.489 58.200 0.070 0.000 0.900 35 S CB 2.145 65.390 63.200 0.074 0.000 0.805 35 S HN -0.094 8.273 8.310 0.130 0.021 0.529 36 R N 1.975 122.530 120.500 0.093 0.000 2.868 36 R HA 0.178 4.547 4.340 0.048 0.000 0.289 36 R C -1.115 175.211 176.300 0.043 0.000 1.443 36 R CA -1.463 54.680 56.100 0.073 0.000 1.651 36 R CB -0.200 30.160 30.300 0.101 0.000 1.242 36 R HN -0.129 8.102 8.270 0.136 0.121 0.621 37 G N 1.368 110.177 108.800 0.015 0.000 2.854 37 G HA2 -0.452 3.515 3.960 -0.024 0.000 0.686 37 G HA3 -0.452 3.622 3.960 -0.030 -0.132 0.686 37 G C -1.780 173.090 174.900 -0.050 0.000 1.202 37 G CA 0.116 45.202 45.100 -0.023 0.000 0.878 37 G HN -0.355 7.948 8.290 0.022 0.000 0.583 38 K N 1.820 122.176 120.400 -0.075 0.000 2.471 38 K HA 0.583 4.977 4.320 -0.150 -0.164 0.252 38 K C -0.992 175.483 176.600 -0.209 0.000 0.938 38 K CA -1.884 54.332 56.287 -0.118 0.000 0.796 38 K CB 3.613 36.082 32.500 -0.052 0.000 1.161 38 K HN -0.172 8.043 8.250 -0.060 0.000 0.425 39 V N 5.704 125.355 119.914 -0.438 0.000 2.397 39 V HA -0.146 3.815 4.120 -0.440 -0.105 0.262 39 V C -1.296 174.488 176.094 -0.516 0.000 1.047 39 V CA 0.946 62.841 62.300 -0.676 0.000 1.003 39 V CB -0.428 30.556 31.823 -1.398 0.000 1.037 39 V HN 0.670 8.568 8.190 -0.506 -0.012 0.480 40 V N 9.041 128.824 119.914 -0.218 0.000 2.293 40 V HA 0.283 4.574 4.120 0.039 -0.148 0.275 40 V C -1.182 174.925 176.094 0.023 0.000 1.021 40 V CA -0.959 61.328 62.300 -0.022 0.000 0.815 40 V CB 0.411 32.266 31.823 0.053 0.000 1.025 40 V HN 0.505 8.487 8.190 -0.185 0.097 0.448 41 E N 8.456 128.718 120.200 0.103 0.000 2.156 41 E HA 0.238 4.639 4.350 0.085 0.000 0.279 41 E C -2.210 174.503 176.600 0.189 0.000 0.965 41 E CA -2.439 54.056 56.400 0.158 0.000 0.789 41 E CB 2.547 32.418 29.700 0.284 0.000 1.098 41 E HN 0.888 9.252 8.360 0.182 0.105 0.397 42 L N 6.708 127.990 121.223 0.097 0.000 2.294 42 L HA 0.756 5.315 4.340 0.016 -0.210 0.283 42 L C -0.763 176.040 176.870 -0.112 0.000 1.015 42 L CA -0.959 53.892 54.840 0.018 0.000 0.831 42 L CB 1.336 43.430 42.059 0.057 0.000 1.217 42 L HN 0.674 8.947 8.230 0.073 0.000 0.420 43 G N 2.518 111.052 108.800 -0.444 0.000 2.949 43 G HA2 0.651 4.428 3.960 -0.305 0.000 0.285 43 G HA3 0.651 4.182 3.960 -0.716 0.000 0.285 43 G C -2.746 171.542 174.900 -1.019 0.000 1.395 43 G CA -1.286 43.396 45.100 -0.696 0.000 0.901 43 G HN 0.621 8.571 8.290 -0.566 0.000 0.519 44 c N -0.990 117.261 118.600 -0.582 0.000 2.626 44 c HA 0.927 5.494 4.570 -0.236 -0.138 0.310 44 c C -1.400 172.764 174.090 0.123 0.000 1.191 44 c CA -1.298 54.905 56.329 -0.211 0.000 1.517 44 c CB 2.495 44.951 42.510 -0.091 0.000 2.102 44 c HN 0.053 8.088 8.230 -0.324 0.000 0.479 45 A N 1.375 124.323 122.820 0.214 0.000 2.567 45 A HA 0.291 4.699 4.320 0.148 0.000 0.291 45 A C -2.208 175.458 177.584 0.136 0.000 1.048 45 A CA -0.052 52.115 52.037 0.217 0.000 0.661 45 A CB 2.807 21.989 19.000 0.304 0.000 1.288 45 A HN 0.778 9.183 8.150 0.138 -0.173 0.424 46 A N -1.493 121.379 122.820 0.086 0.000 2.278 46 A HA 0.193 4.620 4.320 0.056 -0.074 0.212 46 A C -1.150 176.462 177.584 0.046 0.000 1.213 46 A CA 0.662 52.733 52.037 0.057 0.000 0.840 46 A CB 0.430 19.452 19.000 0.037 0.000 0.866 46 A HN 0.520 8.717 8.150 0.078 0.000 0.489 47 T N -1.952 112.633 114.554 0.052 0.000 3.097 47 T HA 0.092 4.447 4.350 0.009 0.000 0.332 47 T C -1.551 173.132 174.700 -0.027 0.000 1.269 47 T CA -0.777 61.329 62.100 0.010 0.000 1.076 47 T CB 2.682 71.543 68.868 -0.010 0.000 1.209 47 T HN -0.725 7.463 8.240 0.087 0.104 0.474 48 c N 5.948 124.515 118.600 -0.054 0.000 2.629 48 c HA 0.157 4.606 4.570 -0.201 0.000 0.410 48 c C -1.427 172.533 174.090 -0.217 0.000 1.339 48 c CA -2.036 54.208 56.329 -0.142 0.000 1.810 48 c CB -0.641 41.820 42.510 -0.081 0.000 2.549 48 c HN 0.215 8.428 8.230 -0.029 0.000 0.589 49 P HA 0.084 4.366 4.420 -0.230 0.000 0.271 49 P C -0.805 176.358 177.300 -0.228 0.000 1.216 49 P CA 0.059 62.972 63.100 -0.311 0.000 0.771 49 P CB 0.549 31.988 31.700 -0.436 0.000 0.864 50 S N 0.877 116.482 115.700 -0.158 0.000 2.906 50 S HA -0.185 4.213 4.470 -0.120 0.000 0.234 50 S C -0.497 174.034 174.600 -0.115 0.000 0.973 50 S CA 0.293 58.422 58.200 -0.120 0.000 1.036 50 S CB -0.865 62.288 63.200 -0.077 0.000 0.798 50 S HN 0.325 8.553 8.310 -0.137 0.000 0.498 51 K N 2.423 122.711 120.400 -0.187 0.000 2.356 51 K HA 0.116 4.416 4.320 -0.034 0.000 0.243 51 K C -1.221 175.089 176.600 -0.483 0.000 1.072 51 K CA -0.444 55.708 56.287 -0.225 0.000 1.014 51 K CB 0.010 32.352 32.500 -0.262 0.000 1.523 51 K HN -0.600 7.354 8.250 -0.230 0.158 0.455 52 K N -1.199 118.967 120.400 -0.390 0.000 2.711 52 K HA 0.479 4.712 4.320 -0.493 -0.209 0.197 52 K C -1.968 174.456 176.600 -0.293 0.000 1.535 52 K CA 0.194 56.250 56.287 -0.384 0.000 1.170 52 K CB -0.284 32.083 32.500 -0.221 0.000 1.596 52 K HN -0.370 7.781 8.250 -0.164 0.000 0.584 53 P HA 0.062 4.471 4.420 -0.018 0.000 0.225 53 P C -1.600 175.831 177.300 0.218 0.000 1.813 53 P CA 0.268 63.396 63.100 0.046 0.000 1.013 53 P CB -1.799 29.940 31.700 0.065 0.000 1.961 54 Y N -4.260 115.984 120.300 -0.093 0.000 3.237 54 Y HA -0.092 4.427 4.550 -0.053 0.000 0.364 54 Y C -2.674 173.176 175.900 -0.083 0.000 0.952 54 Y CA -0.044 58.005 58.100 -0.086 0.000 0.913 54 Y CB -0.175 38.222 38.460 -0.105 0.000 1.270 54 Y HN 0.172 8.305 8.280 -0.157 0.052 0.470 55 E N 1.962 121.632 120.200 -0.883 0.000 2.222 55 E HA 0.306 4.494 4.350 -0.434 -0.098 0.267 55 E C -1.957 174.414 176.600 -0.381 0.000 0.884 55 E CA -1.635 54.293 56.400 -0.788 0.000 0.764 55 E CB 3.394 32.189 29.700 -1.509 0.000 1.169 55 E HN -0.506 7.206 8.360 -0.839 0.144 0.413 56 E N 7.860 127.961 120.200 -0.166 0.000 1.998 56 E HA 0.242 4.525 4.350 -0.111 0.000 0.257 56 E C -1.329 175.241 176.600 -0.049 0.000 1.038 56 E CA -1.620 54.729 56.400 -0.085 0.000 0.869 56 E CB 0.851 30.537 29.700 -0.022 0.000 1.135 56 E HN 0.859 9.072 8.360 -0.071 0.104 0.430 57 V N 4.021 123.871 119.914 -0.106 0.000 2.153 57 V HA 0.542 4.866 4.120 -0.007 -0.208 0.250 57 V C -0.088 175.998 176.094 -0.014 0.000 1.334 57 V CA -1.773 60.483 62.300 -0.073 0.000 1.249 57 V CB -1.665 30.046 31.823 -0.187 0.000 1.371 57 V HN -0.372 7.719 8.190 -0.164 0.000 0.498 58 T N 4.404 118.982 114.554 0.040 0.000 3.182 58 T HA 0.076 4.440 4.350 0.023 0.000 0.274 58 T C -0.571 174.187 174.700 0.097 0.000 0.997 58 T CA -0.750 61.379 62.100 0.048 0.000 1.082 58 T CB -1.437 67.453 68.868 0.037 0.000 1.005 58 T HN 0.026 8.251 8.240 0.056 0.048 0.688 59 c N 6.056 124.706 118.600 0.085 0.000 2.370 59 c HA 0.853 5.757 4.570 0.197 -0.216 0.354 59 c C 0.098 174.235 174.090 0.079 0.000 1.218 59 c CA -1.129 55.273 56.329 0.122 0.000 2.154 59 c CB 1.329 43.896 42.510 0.096 0.000 2.391 59 c HN -0.057 8.180 8.230 0.043 0.019 0.540 60 c N 1.635 120.288 118.600 0.087 0.000 3.090 60 c HA 0.519 5.116 4.570 0.045 0.000 0.347 60 c C -1.319 172.804 174.090 0.055 0.000 1.147 60 c CA -1.490 54.874 56.329 0.058 0.000 1.305 60 c CB 2.459 44.999 42.510 0.052 0.000 1.692 60 c HN 1.073 9.375 8.230 0.120 0.000 0.506 61 S N 1.734 117.458 115.700 0.039 0.000 2.552 61 S HA 0.387 5.054 4.470 0.037 -0.175 0.246 61 S C -0.724 173.889 174.600 0.022 0.000 1.019 61 S CA -0.514 57.705 58.200 0.032 0.000 1.045 61 S CB -0.069 63.147 63.200 0.027 0.000 0.784 61 S HN 0.215 8.545 8.310 0.033 0.000 0.453 62 T N -1.566 113.001 114.554 0.022 0.000 2.901 62 T HA 0.144 4.500 4.350 0.009 0.000 0.293 62 T C -1.080 173.624 174.700 0.008 0.000 1.084 62 T CA -1.764 60.345 62.100 0.014 0.000 1.008 62 T CB 2.934 71.811 68.868 0.016 0.000 1.170 62 T HN -0.754 7.422 8.240 0.029 0.081 0.509 63 D N 0.316 120.715 120.400 -0.002 0.000 2.450 63 D HA -0.283 4.538 4.640 -0.031 -0.200 0.247 63 D C 0.413 176.705 176.300 -0.013 0.000 1.162 63 D CA 0.869 54.858 54.000 -0.019 0.000 0.879 63 D CB -0.603 40.184 40.800 -0.022 0.000 1.163 63 D HN 0.186 8.555 8.370 -0.001 0.000 0.472 64 K N -3.046 117.328 120.400 -0.044 0.000 3.407 64 K HA -0.510 3.685 4.320 -0.208 0.000 0.312 64 K C -0.395 176.291 176.600 0.144 0.000 1.302 64 K CA 1.425 57.690 56.287 -0.038 0.000 0.931 64 K CB -2.644 29.839 32.500 -0.027 0.000 1.257 64 K HN 0.871 8.954 8.250 -0.073 0.124 0.454 65 c N -4.661 113.996 118.600 0.096 0.000 2.437 65 c HA -0.087 4.532 4.570 0.080 0.000 0.283 65 c C 0.714 174.864 174.090 0.101 0.000 1.424 65 c CA 0.122 56.504 56.329 0.088 0.000 1.782 65 c CB -0.169 42.373 42.510 0.053 0.000 1.833 65 c HN -0.445 7.772 8.230 0.051 0.044 0.532 66 N N -1.450 117.344 118.700 0.156 0.000 3.301 66 N HA 0.158 4.929 4.740 0.051 0.000 0.289 66 N C -2.615 172.876 175.510 -0.031 0.000 1.343 66 N CA -3.308 49.799 53.050 0.095 0.000 1.136 66 N CB -0.815 37.722 38.487 0.084 0.000 1.402 66 N HN -0.101 8.367 8.380 0.213 0.041 0.516 67 P HA -0.068 3.574 4.420 -1.296 0.000 0.271 67 P C -0.816 176.293 177.300 -0.318 0.000 1.220 67 P CA -0.423 62.381 63.100 -0.494 0.000 0.768 67 P CB 0.750 32.316 31.700 -0.224 0.000 0.848 68 H N 5.416 124.240 119.070 -0.410 0.000 3.217 68 H HA -0.102 4.374 4.556 -0.133 0.000 0.272 68 H C -1.596 173.660 175.328 -0.121 0.000 0.929 68 H CA -1.504 54.432 56.048 -0.187 0.000 1.425 68 H CB 0.766 30.443 29.762 -0.142 0.000 1.505 68 H HN 0.254 8.205 8.280 -0.548 0.000 0.542 69 P HA 0.000 4.248 4.420 -0.287 0.000 0.276 69 P C -1.475 175.464 177.300 -0.602 0.000 1.235 69 P CA -0.552 62.282 63.100 -0.443 0.000 0.772 69 P CB 0.880 32.424 31.700 -0.261 0.000 0.871 70 K N 3.581 123.808 120.400 -0.289 0.000 2.262 70 K HA 0.007 4.269 4.320 -0.096 0.000 0.288 70 K C -0.968 175.586 176.600 -0.078 0.000 1.090 70 K CA -0.293 55.915 56.287 -0.131 0.000 0.918 70 K CB -0.642 31.849 32.500 -0.015 0.000 1.139 70 K HN 0.193 8.326 8.250 -0.194 0.000 0.462 71 Q N 5.266 125.031 119.800 -0.058 0.000 3.023 71 Q HA 0.302 4.633 4.340 -0.015 0.000 0.382 71 Q C -1.281 174.727 176.000 0.014 0.000 0.763 71 Q CA -0.819 54.968 55.803 -0.025 0.000 0.873 71 Q CB 1.499 30.208 28.738 -0.048 0.000 1.700 71 Q HN -0.216 8.022 8.270 -0.053 0.000 0.379 72 R N 1.351 121.856 120.500 0.008 0.000 2.790 72 R HA 0.512 4.864 4.340 0.019 0.000 0.274 72 R C -1.407 174.895 176.300 0.003 0.000 1.334 72 R CA -2.653 53.454 56.100 0.011 0.000 1.543 72 R CB 0.358 30.660 30.300 0.003 0.000 1.154 72 R HN 0.476 8.743 8.270 -0.005 0.000 0.601 73 P HA 0.076 4.671 4.420 0.035 -0.154 0.239 73 P C -0.564 176.710 177.300 -0.043 0.000 1.184 73 P CA 0.459 63.584 63.100 0.042 0.000 0.760 73 P CB 0.075 31.865 31.700 0.149 0.000 0.884 74 G N 0.000 108.764 108.800 -0.060 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.919 3.960 -0.068 0.000 0.000 74 G CA 0.000 45.044 45.100 -0.094 0.000 0.000 74 G HN 0.000 8.183 8.290 -0.038 0.084 0.000