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 2jtr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEHWIDVRVP EQYQQEHVQG AINIPLKEVK ERIATAVPDK NDTVKVYCNA DATA SEQUENCE GRQSGQAKEI LSEMGYTHVE NAGGLKDIAM PKVKG 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 A HA 0.000 4.282 4.320 -0.064 0.000 0.244 1 A C 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 E N -1.907 118.200 120.200 -0.155 0.000 2.430 2 E HA 0.591 5.177 4.350 -0.076 -0.282 0.279 2 E C -1.863 174.565 176.600 -0.287 0.000 1.003 2 E CA -0.991 55.328 56.400 -0.135 0.000 0.801 2 E CB 2.967 32.617 29.700 -0.083 0.000 1.313 2 E HN 0.157 8.370 8.360 -0.246 0.000 0.459 3 H N -1.026 118.048 119.070 0.008 0.000 2.806 3 H HA 0.357 5.022 4.556 0.182 0.000 0.367 3 H C -1.630 173.718 175.328 0.034 0.000 1.136 3 H CA -0.591 55.506 56.048 0.081 0.000 1.178 3 H CB 4.324 34.112 29.762 0.045 0.000 1.718 3 H HN 0.212 8.500 8.280 0.014 0.000 0.540 4 W N 1.497 122.913 121.300 0.193 0.000 2.316 4 W HA 0.444 5.404 4.660 0.215 -0.171 0.308 4 W C -0.863 175.761 176.519 0.176 0.000 1.106 4 W CA -0.827 56.650 57.345 0.220 0.000 1.262 4 W CB 0.665 30.279 29.460 0.256 0.000 1.233 4 W HN 0.723 9.265 8.180 0.603 0.000 0.447 5 I N 4.432 125.117 120.570 0.193 0.000 2.448 5 I HA 0.351 4.705 4.170 0.011 -0.177 0.281 5 I C -1.680 174.269 176.117 -0.280 0.000 1.027 5 I CA -1.066 60.219 61.300 -0.025 0.000 1.111 5 I CB 2.762 40.710 38.000 -0.088 0.000 1.236 5 I HN 0.991 9.276 8.210 0.125 0.000 0.452 6 D N 7.476 127.627 120.400 -0.414 0.000 2.390 6 D HA 0.133 4.153 4.640 -1.329 -0.178 0.249 6 D C 0.351 176.420 176.300 -0.385 0.000 1.144 6 D CA 0.757 54.336 54.000 -0.701 0.000 0.880 6 D CB 2.092 42.680 40.800 -0.354 0.000 1.182 6 D HN 0.691 8.948 8.370 -0.188 0.000 0.451 7 V N -1.488 118.236 119.914 -0.317 0.000 3.276 7 V HA 0.478 4.665 4.120 -0.196 -0.184 0.319 7 V C -0.990 175.032 176.094 -0.121 0.000 1.427 7 V CA -1.840 60.344 62.300 -0.193 0.000 1.102 7 V CB -0.235 31.492 31.823 -0.160 0.000 1.020 7 V HN 0.721 8.685 8.190 -0.376 0.000 0.456 8 R N 0.388 120.834 120.500 -0.090 0.000 2.822 8 R HA -0.104 4.224 4.340 -0.019 0.000 0.277 8 R C -0.620 175.671 176.300 -0.015 0.000 1.102 8 R CA 0.037 56.124 56.100 -0.020 0.000 1.207 8 R CB 0.455 30.775 30.300 0.034 0.000 1.139 8 R HN -0.719 7.722 8.270 -0.119 -0.242 0.557 9 V N -4.912 115.007 119.914 0.007 0.000 3.032 9 V HA 0.015 4.130 4.120 -0.010 0.000 0.307 9 V C -0.288 175.831 176.094 0.043 0.000 1.097 9 V CA -1.693 60.614 62.300 0.010 0.000 1.191 9 V CB -1.481 30.350 31.823 0.014 0.000 0.964 9 V HN -0.169 8.030 8.190 0.015 0.000 0.494 10 P HA -0.036 4.611 4.420 0.126 -0.152 0.218 10 P C 1.793 179.180 177.300 0.145 0.000 1.149 10 P CA 2.422 65.583 63.100 0.102 0.000 0.817 10 P CB 0.352 32.084 31.700 0.053 0.000 0.785 11 E N -3.385 116.858 120.200 0.073 0.000 2.204 11 E HA -0.227 4.144 4.350 0.036 0.000 0.194 11 E C 1.467 178.091 176.600 0.040 0.000 0.989 11 E CA 2.597 59.024 56.400 0.045 0.000 0.824 11 E CB -0.765 28.951 29.700 0.026 0.000 0.756 11 E HN 0.492 8.883 8.360 0.052 0.000 0.477 12 Q N -3.435 116.404 119.800 0.065 0.000 2.250 12 Q HA -0.091 4.273 4.340 0.040 0.000 0.200 12 Q C 2.124 178.182 176.000 0.097 0.000 0.941 12 Q CA 1.657 57.499 55.803 0.065 0.000 0.872 12 Q CB 1.093 29.870 28.738 0.065 0.000 0.965 12 Q HN -0.395 7.773 8.270 0.077 0.148 0.480 13 Y N 1.990 122.282 120.300 -0.014 0.000 2.114 13 Y HA -0.423 4.136 4.550 0.016 0.000 0.282 13 Y C 1.868 177.738 175.900 -0.049 0.000 1.165 13 Y CA 2.992 61.069 58.100 -0.038 0.000 1.148 13 Y CB -0.358 38.039 38.460 -0.104 0.000 0.972 13 Y HN -0.385 8.035 8.280 0.235 0.000 0.504 14 Q N -3.706 115.844 119.800 -0.417 0.000 2.291 14 Q HA -0.365 3.445 4.340 -0.883 0.000 0.206 14 Q C 2.453 178.311 176.000 -0.236 0.000 0.976 14 Q CA 2.574 58.079 55.803 -0.496 0.000 0.875 14 Q CB -0.368 28.220 28.738 -0.250 0.000 0.927 14 Q HN -0.446 7.760 8.270 -0.106 0.000 0.450 15 Q N -3.870 115.864 119.800 -0.109 0.000 2.046 15 Q HA -0.231 4.080 4.340 -0.047 0.000 0.200 15 Q C 0.326 176.312 176.000 -0.023 0.000 0.975 15 Q CA 1.820 57.597 55.803 -0.043 0.000 0.836 15 Q CB 0.742 29.479 28.738 -0.002 0.000 0.896 15 Q HN -0.576 7.466 8.270 -0.077 0.182 0.428 16 E N -3.809 116.402 120.200 0.018 0.000 2.649 16 E HA 0.180 4.766 4.350 0.095 -0.179 0.308 16 E C -2.623 174.108 176.600 0.217 0.000 1.017 16 E CA 0.191 56.644 56.400 0.089 0.000 0.848 16 E CB 2.238 31.968 29.700 0.050 0.000 1.240 16 E HN -0.654 7.718 8.360 0.020 0.000 0.421 17 H N 2.141 121.255 119.070 0.072 0.000 3.008 17 H HA 0.480 5.205 4.556 0.281 0.000 0.354 17 H C -2.249 173.160 175.328 0.136 0.000 1.252 17 H CA -1.684 54.494 56.048 0.216 0.000 1.117 17 H CB 3.013 32.995 29.762 0.367 0.000 1.857 17 H HN 1.054 9.473 8.280 0.231 0.000 0.547 18 V N 1.822 121.740 119.914 0.006 0.000 2.599 18 V HA -0.213 3.899 4.120 -0.305 -0.175 0.300 18 V C 0.275 176.122 176.094 -0.412 0.000 1.034 18 V CA 1.028 63.159 62.300 -0.281 0.000 1.115 18 V CB -0.549 30.980 31.823 -0.491 0.000 0.934 18 V HN -0.025 8.400 8.190 0.391 0.000 0.485 19 Q N 9.094 128.645 119.800 -0.414 0.000 2.349 19 Q HA -0.359 3.728 4.340 -0.422 0.000 0.287 19 Q C 0.838 176.698 176.000 -0.234 0.000 1.044 19 Q CA 1.902 57.499 55.803 -0.342 0.000 0.918 19 Q CB 0.520 29.109 28.738 -0.248 0.000 1.242 19 Q HN -0.247 7.807 8.270 -0.359 0.000 0.405 20 G N 3.251 111.992 108.800 -0.098 0.000 2.148 20 G HA2 -0.363 3.624 3.960 0.045 0.000 0.254 20 G HA3 -0.363 3.561 3.960 -0.060 0.000 0.254 20 G C -1.536 173.428 174.900 0.106 0.000 0.981 20 G CA -0.150 44.948 45.100 -0.003 0.000 0.670 20 G HN 0.439 8.682 8.290 -0.078 0.000 0.528 21 A N -2.067 120.874 122.820 0.202 0.000 2.248 21 A HA 0.527 5.165 4.320 0.391 -0.083 0.316 21 A C -1.831 175.965 177.584 0.354 0.000 1.101 21 A CA -1.074 51.189 52.037 0.377 0.000 0.875 21 A CB 2.266 21.607 19.000 0.568 0.000 1.207 21 A HN -0.842 7.348 8.150 0.144 0.047 0.504 22 I N -2.705 118.008 120.570 0.239 0.000 3.100 22 I HA 0.297 4.512 4.170 0.076 0.000 0.312 22 I C -1.915 174.119 176.117 -0.137 0.000 1.063 22 I CA -2.224 59.110 61.300 0.056 0.000 1.031 22 I CB 4.029 42.037 38.000 0.013 0.000 1.243 22 I HN 0.041 8.407 8.210 0.260 0.000 0.483 23 N N 3.928 122.363 118.700 -0.441 0.000 2.354 23 N HA 0.539 5.202 4.740 -0.485 -0.214 0.287 23 N C -1.258 173.997 175.510 -0.425 0.000 1.016 23 N CA -1.079 51.572 53.050 -0.665 0.000 0.871 23 N CB 2.080 39.565 38.487 -1.671 0.000 1.299 23 N HN 0.172 8.312 8.380 -0.400 0.000 0.482 24 I N 4.688 125.076 120.570 -0.304 0.000 2.641 24 I HA 0.313 4.359 4.170 -0.206 0.000 0.275 24 I C -2.024 173.983 176.117 -0.184 0.000 1.129 24 I CA -2.712 58.459 61.300 -0.215 0.000 1.094 24 I CB 1.766 39.660 38.000 -0.177 0.000 1.232 24 I HN 0.684 8.713 8.210 -0.302 0.000 0.503 25 P HA -0.029 4.504 4.420 -0.123 -0.187 0.266 25 P C 0.871 178.115 177.300 -0.094 0.000 1.186 25 P CA -0.303 62.727 63.100 -0.117 0.000 0.767 25 P CB 0.498 32.149 31.700 -0.082 0.000 0.820 26 L N 3.302 124.479 121.223 -0.077 0.000 2.089 26 L HA -0.439 3.858 4.340 -0.072 0.000 0.213 26 L C 1.394 178.234 176.870 -0.049 0.000 1.079 26 L CA 3.417 58.220 54.840 -0.062 0.000 0.758 26 L CB 0.102 42.133 42.059 -0.046 0.000 0.891 26 L HN 0.244 8.428 8.230 -0.076 0.000 0.433 27 K N -3.621 116.753 120.400 -0.043 0.000 2.209 27 K HA -0.282 4.021 4.320 -0.027 0.000 0.204 27 K C 1.295 177.873 176.600 -0.036 0.000 1.048 27 K CA 2.473 58.740 56.287 -0.033 0.000 0.940 27 K CB -0.353 32.131 32.500 -0.027 0.000 0.729 27 K HN 0.010 8.208 8.250 -0.044 0.025 0.451 28 E N -3.607 116.564 120.200 -0.049 0.000 2.465 28 E HA 0.070 4.396 4.350 -0.040 0.000 0.209 28 E C 1.940 178.505 176.600 -0.058 0.000 0.951 28 E CA 0.162 56.532 56.400 -0.052 0.000 0.997 28 E CB 1.144 30.805 29.700 -0.064 0.000 1.025 28 E HN -0.092 8.064 8.360 -0.060 0.168 0.500 29 V N 2.694 122.567 119.914 -0.069 0.000 2.332 29 V HA -0.455 3.606 4.120 -0.098 0.000 0.248 29 V C 0.557 176.616 176.094 -0.059 0.000 1.055 29 V CA 3.853 66.103 62.300 -0.083 0.000 1.038 29 V CB -0.321 31.443 31.823 -0.099 0.000 0.651 29 V HN 0.227 8.274 8.190 -0.070 0.100 0.450 30 K N -3.258 117.121 120.400 -0.036 0.000 2.152 30 K HA -0.247 4.073 4.320 0.000 0.000 0.206 30 K C 1.703 178.299 176.600 -0.006 0.000 1.048 30 K CA 2.960 59.240 56.287 -0.012 0.000 0.933 30 K CB -0.357 32.138 32.500 -0.008 0.000 0.721 30 K HN 0.203 8.418 8.250 -0.037 0.013 0.447 31 E N -4.807 115.382 120.200 -0.018 0.000 2.478 31 E HA -0.038 4.308 4.350 -0.006 0.000 0.194 31 E C 0.176 176.766 176.600 -0.017 0.000 1.045 31 E CA 1.089 57.481 56.400 -0.014 0.000 0.868 31 E CB 0.569 30.258 29.700 -0.019 0.000 0.885 31 E HN -0.535 7.668 8.360 -0.028 0.141 0.505 32 R N -3.594 116.890 120.500 -0.027 0.000 2.729 32 R HA 0.147 4.469 4.340 -0.031 0.000 0.215 32 R C 1.151 177.419 176.300 -0.053 0.000 0.970 32 R CA 0.581 56.657 56.100 -0.041 0.000 1.196 32 R CB 2.351 32.615 30.300 -0.060 0.000 1.670 32 R HN -0.401 7.669 8.270 -0.033 0.180 0.575 33 I N 1.913 122.444 120.570 -0.064 0.000 2.264 33 I HA -0.462 3.624 4.170 -0.141 0.000 0.248 33 I C 0.170 176.281 176.117 -0.011 0.000 1.111 33 I CA 2.393 63.629 61.300 -0.106 0.000 1.382 33 I CB 0.055 37.935 38.000 -0.200 0.000 1.060 33 I HN 0.545 8.720 8.210 -0.058 0.000 0.418 34 A N -3.166 119.695 122.820 0.069 0.000 2.019 34 A HA -0.158 4.298 4.320 0.226 0.000 0.219 34 A C 1.339 178.953 177.584 0.050 0.000 1.164 34 A CA 2.764 54.870 52.037 0.115 0.000 0.644 34 A CB -0.826 18.224 19.000 0.084 0.000 0.805 34 A HN 0.613 8.787 8.150 0.051 0.007 0.449 35 T N -0.157 114.401 114.554 0.005 0.000 2.976 35 T HA -0.133 4.215 4.350 -0.003 0.000 0.257 35 T C 1.330 176.004 174.700 -0.043 0.000 1.051 35 T CA 2.761 64.853 62.100 -0.015 0.000 1.141 35 T CB 0.139 68.993 68.868 -0.023 0.000 0.881 35 T HN -0.486 7.585 8.240 -0.006 0.165 0.461 36 A N 0.973 123.746 122.820 -0.079 0.000 1.970 36 A HA -0.047 4.183 4.320 -0.151 0.000 0.216 36 A C -0.069 177.388 177.584 -0.211 0.000 1.170 36 A CA 1.952 53.896 52.037 -0.155 0.000 0.645 36 A CB 1.042 19.936 19.000 -0.176 0.000 0.816 36 A HN -0.196 7.912 8.150 -0.071 0.000 0.447 37 V N -3.101 116.755 119.914 -0.096 0.000 2.467 37 V HA 0.516 4.611 4.120 -0.042 0.000 0.260 37 V C -2.198 173.983 176.094 0.143 0.000 0.963 37 V CA -3.263 59.035 62.300 -0.004 0.000 0.856 37 V CB 0.867 32.677 31.823 -0.023 0.000 1.087 37 V HN -0.042 8.119 8.190 -0.049 0.000 0.467 38 P HA 0.180 4.819 4.420 0.083 -0.169 0.226 38 P C -0.757 176.580 177.300 0.062 0.000 1.153 38 P CA 0.963 64.107 63.100 0.072 0.000 0.777 38 P CB 0.382 32.103 31.700 0.035 0.000 0.794 39 D N -1.808 118.642 120.400 0.083 0.000 2.344 39 D HA 0.120 4.756 4.640 -0.007 0.000 0.239 39 D C 0.344 176.693 176.300 0.082 0.000 1.064 39 D CA -1.784 52.240 54.000 0.041 0.000 0.829 39 D CB 1.335 42.154 40.800 0.033 0.000 1.129 39 D HN -0.481 7.897 8.370 0.121 0.064 0.506 40 K N 5.453 125.818 120.400 -0.058 0.000 2.217 40 K HA -0.290 3.937 4.320 -0.156 0.000 0.202 40 K C 0.951 177.622 176.600 0.119 0.000 1.051 40 K CA 2.328 58.531 56.287 -0.139 0.000 0.952 40 K CB -0.105 32.175 32.500 -0.366 0.000 0.736 40 K HN 0.418 8.607 8.250 -0.102 0.000 0.453 41 N N -1.167 117.545 118.700 0.020 0.000 2.512 41 N HA -0.158 4.543 4.740 -0.065 0.000 0.183 41 N C -0.052 175.246 175.510 -0.354 0.000 1.073 41 N CA 0.811 53.771 53.050 -0.150 0.000 0.911 41 N CB 0.629 39.056 38.487 -0.099 0.000 0.964 41 N HN -0.506 8.141 8.380 -0.008 -0.272 0.447 42 D N -0.246 120.113 120.400 -0.069 0.000 2.399 42 D HA -0.052 4.526 4.640 -0.103 0.000 0.241 42 D C -0.507 175.792 176.300 -0.002 0.000 1.133 42 D CA 1.239 55.221 54.000 -0.029 0.000 0.890 42 D CB 1.101 41.964 40.800 0.105 0.000 1.201 42 D HN -0.736 7.494 8.370 0.046 0.168 0.432 43 T N 6.452 120.988 114.554 -0.030 0.000 2.737 43 T HA 0.014 4.565 4.350 0.081 -0.153 0.296 43 T C -0.712 173.986 174.700 -0.004 0.000 0.922 43 T CA 0.889 62.991 62.100 0.005 0.000 1.079 43 T CB -0.068 68.779 68.868 -0.035 0.000 0.892 43 T HN -0.214 7.994 8.240 -0.053 0.000 0.514 44 V N 8.282 128.194 119.914 -0.004 0.000 2.333 44 V HA 0.189 4.286 4.120 -0.038 0.000 0.274 44 V C -1.327 174.682 176.094 -0.142 0.000 1.028 44 V CA -1.342 60.919 62.300 -0.065 0.000 0.851 44 V CB -0.376 31.380 31.823 -0.112 0.000 1.000 44 V HN 0.654 8.871 8.190 0.045 0.000 0.456 45 K N 8.494 128.743 120.400 -0.252 0.000 2.253 45 K HA 0.611 4.939 4.320 -0.306 -0.192 0.277 45 K C -1.020 175.463 176.600 -0.195 0.000 1.053 45 K CA -0.983 55.070 56.287 -0.390 0.000 0.892 45 K CB 0.978 32.873 32.500 -1.009 0.000 1.102 45 K HN 0.877 8.985 8.250 -0.235 0.000 0.469 46 V N 0.875 120.727 119.914 -0.104 0.000 2.581 46 V HA 1.170 5.472 4.120 -0.102 -0.243 0.303 46 V C -1.147 174.996 176.094 0.080 0.000 1.041 46 V CA -3.536 58.728 62.300 -0.060 0.000 0.907 46 V CB 1.971 33.737 31.823 -0.095 0.000 0.994 46 V HN 0.673 8.794 8.190 -0.115 0.000 0.442 47 Y N -0.786 119.543 120.300 0.047 0.000 2.689 47 Y HA 0.839 5.522 4.550 0.053 -0.101 0.333 47 Y C -1.885 174.065 175.900 0.084 0.000 1.190 47 Y CA -1.949 56.201 58.100 0.083 0.000 1.063 47 Y CB 3.059 41.615 38.460 0.160 0.000 1.294 47 Y HN -0.237 7.790 8.280 -0.421 0.000 0.466 48 C N -5.148 114.264 119.300 0.187 0.000 3.260 48 C HA 0.350 4.998 4.460 0.058 -0.153 0.366 48 C C -1.805 173.303 174.990 0.198 0.000 1.537 48 C CA -2.386 56.701 59.018 0.114 0.000 1.160 48 C CB 2.331 30.083 27.740 0.020 0.000 1.760 48 C HN 0.004 8.433 8.230 0.332 0.000 0.432 49 N N 0.616 119.396 118.700 0.134 0.000 2.406 49 N HA -0.241 4.572 4.740 0.121 0.000 0.274 49 N C 0.220 175.780 175.510 0.083 0.000 1.249 49 N CA 1.633 54.747 53.050 0.107 0.000 0.951 49 N CB -0.051 38.485 38.487 0.082 0.000 1.241 49 N HN 0.352 8.791 8.380 0.099 0.000 0.485 50 A N 5.014 127.888 122.820 0.089 0.000 3.330 50 A HA -0.297 4.061 4.320 0.062 0.000 0.248 50 A C -0.981 176.638 177.584 0.058 0.000 1.237 50 A CA 0.784 52.859 52.037 0.064 0.000 1.268 50 A CB -1.293 17.735 19.000 0.047 0.000 1.128 50 A HN 0.422 8.641 8.150 0.115 0.000 0.922 51 G N -4.403 104.440 108.800 0.072 0.000 2.217 51 G HA2 -0.506 3.505 3.960 0.085 0.000 0.246 51 G HA3 -0.506 3.488 3.960 0.056 0.000 0.246 51 G C 0.887 175.810 174.900 0.038 0.000 0.990 51 G CA 0.577 45.716 45.100 0.064 0.000 0.627 51 G HN -0.231 8.028 8.290 0.090 0.085 0.522 52 R N 0.359 120.877 120.500 0.030 0.000 2.062 52 R HA -0.341 4.007 4.340 0.014 0.000 0.231 52 R C 1.677 177.979 176.300 0.004 0.000 1.136 52 R CA 3.097 59.206 56.100 0.016 0.000 0.948 52 R CB -0.441 29.868 30.300 0.015 0.000 0.845 52 R HN -0.251 7.946 8.270 0.037 0.095 0.430 53 Q N -1.650 118.150 119.800 -0.000 0.000 2.226 53 Q HA -0.209 4.120 4.340 -0.019 0.000 0.204 53 Q C 2.699 178.680 176.000 -0.031 0.000 0.975 53 Q CA 3.342 59.133 55.803 -0.019 0.000 0.866 53 Q CB -0.554 28.169 28.738 -0.026 0.000 0.915 53 Q HN -0.325 7.951 8.270 0.009 0.000 0.440 54 S N -0.070 115.618 115.700 -0.020 0.000 2.357 54 S HA -0.313 4.126 4.470 -0.052 0.000 0.221 54 S C 2.098 176.687 174.600 -0.018 0.000 1.031 54 S CA 2.874 61.060 58.200 -0.024 0.000 0.982 54 S CB -0.448 62.757 63.200 0.008 0.000 0.853 54 S HN -0.728 7.468 8.310 0.000 0.113 0.458 55 G N 1.611 110.408 108.800 -0.005 0.000 2.421 55 G HA2 -0.322 3.636 3.960 -0.005 0.000 0.216 55 G HA3 -0.322 3.639 3.960 0.001 0.000 0.216 55 G C 1.074 175.968 174.900 -0.010 0.000 1.171 55 G CA 1.897 46.994 45.100 -0.004 0.000 0.775 55 G HN 0.234 8.452 8.290 0.004 0.074 0.543 56 Q N 2.328 122.121 119.800 -0.012 0.000 2.050 56 Q HA -0.353 3.981 4.340 -0.010 0.000 0.202 56 Q C 2.562 178.548 176.000 -0.023 0.000 0.980 56 Q CA 2.863 58.657 55.803 -0.015 0.000 0.840 56 Q CB 0.079 28.808 28.738 -0.014 0.000 0.898 56 Q HN 0.191 8.456 8.270 -0.010 0.000 0.424 57 A N -0.595 122.203 122.820 -0.036 0.000 1.933 57 A HA -0.362 3.928 4.320 -0.049 0.000 0.218 57 A C 1.412 178.968 177.584 -0.046 0.000 1.175 57 A CA 3.190 55.195 52.037 -0.053 0.000 0.628 57 A CB -0.786 18.166 19.000 -0.080 0.000 0.814 57 A HN 0.257 8.203 8.150 -0.037 0.183 0.444 58 K N -1.226 119.152 120.400 -0.037 0.000 2.063 58 K HA -0.390 3.910 4.320 -0.033 0.000 0.208 58 K C 2.151 178.747 176.600 -0.008 0.000 1.048 58 K CA 3.602 59.874 56.287 -0.025 0.000 0.928 58 K CB -0.189 32.298 32.500 -0.020 0.000 0.713 58 K HN 0.178 8.217 8.250 -0.034 0.191 0.442 59 E N -1.372 118.824 120.200 -0.006 0.000 2.023 59 E HA -0.344 4.007 4.350 0.003 0.000 0.196 59 E C 2.556 179.161 176.600 0.010 0.000 1.003 59 E CA 3.108 59.509 56.400 0.001 0.000 0.809 59 E CB -0.076 29.623 29.700 -0.002 0.000 0.755 59 E HN -0.606 7.666 8.360 -0.011 0.082 0.449 60 I N -4.234 116.339 120.570 0.005 0.000 2.394 60 I HA -0.351 3.830 4.170 0.018 0.000 0.251 60 I C 1.753 177.896 176.117 0.044 0.000 1.136 60 I CA 3.476 64.785 61.300 0.016 0.000 1.425 60 I CB -0.310 37.692 38.000 0.003 0.000 1.079 60 I HN -0.707 7.500 8.210 -0.005 0.000 0.425 61 L N 0.621 121.868 121.223 0.041 0.000 2.072 61 L HA -0.343 4.107 4.340 0.184 0.000 0.205 61 L C 2.347 179.326 176.870 0.182 0.000 1.079 61 L CA 3.253 58.159 54.840 0.111 0.000 0.752 61 L CB -0.629 41.415 42.059 -0.024 0.000 0.906 61 L HN 0.148 8.369 8.230 0.006 0.012 0.436 62 S N 0.513 116.269 115.700 0.093 0.000 2.370 62 S HA -0.378 4.383 4.470 0.083 -0.241 0.226 62 S C 1.971 176.602 174.600 0.052 0.000 1.033 62 S CA 3.288 61.528 58.200 0.067 0.000 1.011 62 S CB -0.038 63.178 63.200 0.026 0.000 0.852 62 S HN 0.045 8.387 8.310 0.054 0.000 0.457 63 E N 1.169 121.396 120.200 0.045 0.000 2.106 63 E HA -0.268 4.092 4.350 0.016 0.000 0.192 63 E C 1.887 178.507 176.600 0.035 0.000 0.984 63 E CA 2.404 58.822 56.400 0.029 0.000 0.806 63 E CB 0.090 29.803 29.700 0.022 0.000 0.750 63 E HN -0.507 7.805 8.360 0.044 0.074 0.458 64 M N -4.040 115.604 119.600 0.073 0.000 2.549 64 M HA -0.188 4.315 4.480 0.038 0.000 0.260 64 M C -0.091 176.205 176.300 -0.006 0.000 1.076 64 M CA 1.440 56.785 55.300 0.075 0.000 1.090 64 M CB 0.691 33.402 32.600 0.185 0.000 1.418 64 M HN -0.035 8.137 8.290 0.100 0.178 0.486 65 G N -4.351 104.449 108.800 -0.000 0.000 2.144 65 G HA2 -0.406 3.610 3.960 -0.034 0.000 0.218 65 G HA3 -0.406 3.488 3.960 -0.111 0.000 0.218 65 G C -0.375 174.446 174.900 -0.132 0.000 0.988 65 G CA -0.324 44.733 45.100 -0.073 0.000 0.659 65 G HN -0.499 7.608 8.290 0.053 0.215 0.522 66 Y N 0.687 120.995 120.300 0.013 0.000 2.442 66 Y HA -0.164 4.429 4.550 0.073 0.000 0.330 66 Y C 0.433 176.339 175.900 0.010 0.000 1.129 66 Y CA 0.996 59.119 58.100 0.038 0.000 1.365 66 Y CB 0.071 38.550 38.460 0.032 0.000 1.233 66 Y HN -0.105 8.310 8.280 0.225 0.000 0.529 67 T N 1.789 116.416 114.554 0.121 0.000 3.054 67 T HA 0.070 4.365 4.350 -0.091 0.000 0.255 67 T C 0.608 175.108 174.700 -0.333 0.000 1.035 67 T CA 0.143 62.154 62.100 -0.149 0.000 0.941 67 T CB 0.595 69.307 68.868 -0.259 0.000 1.026 67 T HN 0.241 8.611 8.240 0.217 0.000 0.533 68 H N 0.348 119.463 119.070 0.075 0.000 2.637 68 H HA 0.261 4.829 4.556 0.019 0.000 0.245 68 H C -1.454 173.885 175.328 0.019 0.000 1.190 68 H CA -0.952 55.120 56.048 0.040 0.000 0.934 68 H CB 0.747 30.535 29.762 0.042 0.000 1.950 68 H HN 0.129 8.539 8.280 0.303 0.051 0.614 69 V N 0.780 120.747 119.914 0.087 0.000 2.546 69 V HA 0.268 4.584 4.120 -0.006 -0.200 0.284 69 V C -0.817 175.268 176.094 -0.015 0.000 1.050 69 V CA -0.984 61.324 62.300 0.013 0.000 0.981 69 V CB 0.497 32.315 31.823 -0.009 0.000 0.990 69 V HN -0.222 8.004 8.190 0.059 0.000 0.474 70 E N 4.975 125.144 120.200 -0.051 0.000 2.278 70 E HA 0.277 4.605 4.350 -0.037 0.000 0.272 70 E C -2.048 174.509 176.600 -0.071 0.000 0.890 70 E CA -1.753 54.612 56.400 -0.058 0.000 0.770 70 E CB 3.995 33.652 29.700 -0.071 0.000 1.212 70 E HN 0.482 8.796 8.360 -0.078 0.000 0.415 71 N N 6.417 125.095 118.700 -0.036 0.000 2.399 71 N HA -0.009 4.934 4.740 -0.005 -0.206 0.259 71 N C 0.153 175.660 175.510 -0.004 0.000 1.160 71 N CA 0.406 53.452 53.050 -0.008 0.000 0.946 71 N CB 0.570 39.065 38.487 0.013 0.000 1.156 71 N HN 0.412 8.776 8.380 -0.026 0.000 0.489 72 A N 5.371 128.186 122.820 -0.008 0.000 2.019 72 A HA -0.086 4.204 4.320 -0.050 0.000 0.219 72 A C -0.930 176.707 177.584 0.089 0.000 1.164 72 A CA 1.624 53.659 52.037 -0.003 0.000 0.644 72 A CB 0.499 19.460 19.000 -0.066 0.000 0.805 72 A HN 0.395 8.545 8.150 0.000 0.000 0.449 73 G N -5.664 103.210 108.800 0.124 0.000 2.334 73 G HA2 -0.099 3.910 3.960 0.083 0.000 0.249 73 G HA3 -0.099 3.921 3.960 0.100 0.000 0.249 73 G C -2.784 172.212 174.900 0.161 0.000 1.327 73 G CA -0.763 44.405 45.100 0.114 0.000 0.979 73 G HN -0.965 7.387 8.290 0.148 0.027 0.471 74 G N -3.112 105.768 108.800 0.134 0.000 2.511 74 G HA2 0.607 4.845 3.960 0.239 0.000 0.318 74 G HA3 0.607 4.642 3.960 0.125 0.000 0.318 74 G C 0.075 175.057 174.900 0.137 0.000 1.210 74 G CA -1.959 43.240 45.100 0.164 0.000 0.969 74 G HN -0.336 8.012 8.290 0.096 0.000 0.484 75 L N 1.682 123.015 121.223 0.184 0.000 2.030 75 L HA -0.407 3.979 4.340 0.076 0.000 0.222 75 L C 1.440 178.328 176.870 0.031 0.000 1.082 75 L CA 3.123 58.034 54.840 0.120 0.000 0.785 75 L CB -0.196 41.962 42.059 0.166 0.000 0.895 75 L HN 0.240 8.517 8.230 0.252 0.104 0.439 76 K N -5.209 115.218 120.400 0.045 0.000 2.057 76 K HA -0.296 4.032 4.320 0.013 0.000 0.206 76 K C 1.559 178.165 176.600 0.010 0.000 1.050 76 K CA 2.524 58.825 56.287 0.023 0.000 0.935 76 K CB -0.346 32.172 32.500 0.031 0.000 0.715 76 K HN -0.074 8.202 8.250 0.069 0.015 0.439 77 D N -2.508 117.904 120.400 0.021 0.000 2.213 77 D HA -0.110 4.538 4.640 0.015 0.000 0.205 77 D C 0.759 177.064 176.300 0.009 0.000 0.961 77 D CA 1.228 55.240 54.000 0.020 0.000 0.853 77 D CB 1.112 41.934 40.800 0.035 0.000 0.967 77 D HN -0.518 7.730 8.370 0.036 0.144 0.496 78 I N 0.566 121.135 120.570 -0.002 0.000 2.662 78 I HA -0.238 3.943 4.170 0.018 0.000 0.285 78 I C 0.382 176.463 176.117 -0.060 0.000 1.161 78 I CA 0.854 62.139 61.300 -0.026 0.000 1.415 78 I CB 0.278 38.228 38.000 -0.084 0.000 1.385 78 I HN -0.294 7.918 8.210 0.003 0.000 0.552 79 A N 7.485 130.277 122.820 -0.047 0.000 2.206 79 A HA -0.109 4.181 4.320 -0.050 0.000 0.211 79 A C 0.041 177.564 177.584 -0.102 0.000 1.158 79 A CA 0.932 52.934 52.037 -0.058 0.000 0.761 79 A CB -0.168 18.813 19.000 -0.032 0.000 0.801 79 A HN 0.425 8.566 8.150 -0.015 0.000 0.473 80 M N 0.335 119.836 119.600 -0.164 0.000 2.245 80 M HA 0.062 4.423 4.480 -0.199 0.000 0.330 80 M C -1.786 174.389 176.300 -0.208 0.000 1.098 80 M CA -1.312 53.845 55.300 -0.238 0.000 1.172 80 M CB -0.808 31.534 32.600 -0.429 0.000 1.467 80 M HN -0.607 7.519 8.290 -0.167 0.064 0.454 81 P HA 0.017 4.360 4.420 -0.128 0.000 0.271 81 P C -1.577 175.607 177.300 -0.194 0.000 1.233 81 P CA -0.093 62.910 63.100 -0.162 0.000 0.789 81 P CB 0.447 32.063 31.700 -0.139 0.000 0.951 82 K N -0.852 119.456 120.400 -0.152 0.000 2.443 82 K HA 0.694 5.018 4.320 -0.224 -0.140 0.251 82 K C -1.125 175.396 176.600 -0.132 0.000 0.972 82 K CA -1.369 54.824 56.287 -0.156 0.000 0.833 82 K CB 3.456 35.902 32.500 -0.089 0.000 1.317 82 K HN -0.068 8.111 8.250 -0.118 0.000 0.441 83 V N -4.577 115.247 119.914 -0.150 0.000 3.130 83 V HA 0.585 4.676 4.120 -0.049 0.000 0.310 83 V C -2.141 173.971 176.094 0.031 0.000 1.158 83 V CA -2.424 59.835 62.300 -0.068 0.000 1.029 83 V CB 4.224 36.003 31.823 -0.073 0.000 1.057 83 V HN 0.790 8.847 8.190 -0.221 0.000 0.436 84 K N 0.598 121.018 120.400 0.034 0.000 2.095 84 K HA 0.140 4.591 4.320 0.032 -0.112 0.252 84 K C 0.046 176.644 176.600 -0.004 0.000 0.977 84 K CA -1.377 54.922 56.287 0.020 0.000 0.900 84 K CB 1.377 33.871 32.500 -0.010 0.000 1.060 84 K HN 0.187 8.443 8.250 0.011 0.000 0.449 85 G N 0.000 108.724 108.800 -0.127 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.824 3.960 -0.333 -0.063 0.244 85 G CA 0.000 44.974 45.100 -0.209 0.000 0.502 85 G HN 0.000 8.210 8.290 -0.133 0.000 0.925