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 2l49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNTISEKIV LMRKSEYLSR QQLADLTGVP YGTLSYYESG RSTPPTDVMM DATA SEQUENCE NILQTPQFTK YTLWFMTNQI APESGQIAPA LAHFGQNETT SPHSGQKTG 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 4.459 4.480 -0.035 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 S N 2.495 118.219 115.700 0.040 0.000 2.528 2 S HA 0.068 4.616 4.470 0.129 0.000 0.277 2 S C -0.832 173.793 174.600 0.041 0.000 1.297 2 S CA -0.222 58.013 58.200 0.059 0.000 1.052 2 S CB 0.335 63.540 63.200 0.009 0.000 0.917 2 S HN 0.067 8.383 8.310 0.010 0.000 0.492 3 N N 5.284 124.007 118.700 0.039 0.000 2.400 3 N HA 0.171 4.937 4.740 0.043 0.000 0.288 3 N C -0.560 174.948 175.510 -0.003 0.000 1.024 3 N CA -0.358 52.718 53.050 0.042 0.000 0.894 3 N CB 2.858 41.424 38.487 0.132 0.000 1.173 3 N HN 0.245 8.634 8.380 0.014 0.000 0.487 4 T N 2.411 116.970 114.554 0.009 0.000 2.795 4 T HA -0.082 4.252 4.350 -0.026 0.000 0.314 4 T C 1.251 175.952 174.700 0.001 0.000 1.069 4 T CA 0.611 62.707 62.100 -0.007 0.000 1.071 4 T CB 0.775 69.642 68.868 -0.001 0.000 0.988 4 T HN 0.188 8.440 8.240 0.019 0.000 0.543 5 I N 2.383 122.942 120.570 -0.018 0.000 2.118 5 I HA -0.540 3.619 4.170 -0.018 0.000 0.241 5 I C 2.040 178.165 176.117 0.013 0.000 1.070 5 I CA 4.045 65.337 61.300 -0.014 0.000 1.327 5 I CB -0.224 37.754 38.000 -0.035 0.000 1.034 5 I HN 0.165 8.357 8.210 -0.030 0.000 0.405 6 S N -0.376 115.328 115.700 0.008 0.000 2.374 6 S HA -0.368 4.109 4.470 0.012 0.000 0.227 6 S C 1.998 176.622 174.600 0.040 0.000 1.037 6 S CA 3.296 61.508 58.200 0.019 0.000 1.024 6 S CB -0.501 62.713 63.200 0.023 0.000 0.861 6 S HN -0.038 8.270 8.310 -0.003 0.000 0.456 7 E N 0.648 120.884 120.200 0.059 0.000 2.153 7 E HA -0.298 4.098 4.350 0.077 0.000 0.194 7 E C 1.626 178.308 176.600 0.136 0.000 0.988 7 E CA 2.853 59.310 56.400 0.094 0.000 0.811 7 E CB -0.592 29.175 29.700 0.111 0.000 0.746 7 E HN -0.421 7.874 8.360 0.047 0.094 0.466 8 K N -3.244 117.250 120.400 0.157 0.000 2.515 8 K HA -0.138 4.347 4.320 0.276 0.000 0.196 8 K C 1.382 178.074 176.600 0.154 0.000 1.038 8 K CA 1.926 58.343 56.287 0.215 0.000 0.967 8 K CB -0.084 32.538 32.500 0.204 0.000 0.780 8 K HN -0.312 7.872 8.250 0.116 0.136 0.483 9 I N -5.225 115.378 120.570 0.054 0.000 4.082 9 I HA 0.093 4.211 4.170 -0.087 0.000 0.337 9 I C -0.226 175.835 176.117 -0.095 0.000 1.352 9 I CA -0.297 60.971 61.300 -0.052 0.000 1.097 9 I CB 1.086 39.049 38.000 -0.061 0.000 1.048 9 I HN -0.345 7.688 8.210 0.054 0.209 0.393 10 V N -0.725 119.172 119.914 -0.028 0.000 2.521 10 V HA -0.110 3.987 4.120 -0.038 0.000 0.239 10 V C 1.578 177.650 176.094 -0.036 0.000 1.053 10 V CA 2.580 64.867 62.300 -0.021 0.000 1.073 10 V CB 1.392 33.228 31.823 0.022 0.000 0.746 10 V HN -0.610 7.403 8.190 0.016 0.186 0.476 11 L N -2.412 118.803 121.223 -0.013 0.000 1.990 11 L HA -0.401 3.932 4.340 -0.011 0.000 0.213 11 L C 1.751 178.514 176.870 -0.178 0.000 1.072 11 L CA 3.920 58.735 54.840 -0.041 0.000 0.755 11 L CB -1.319 40.754 42.059 0.023 0.000 0.889 11 L HN -0.457 7.791 8.230 0.030 0.000 0.432 12 M N -3.021 116.416 119.600 -0.273 0.000 2.175 12 M HA -0.356 3.683 4.480 -0.735 0.000 0.264 12 M C 2.196 178.369 176.300 -0.211 0.000 1.063 12 M CA 3.453 58.435 55.300 -0.530 0.000 1.119 12 M CB -0.965 31.163 32.600 -0.787 0.000 1.377 12 M HN -0.527 7.649 8.290 -0.191 0.000 0.415 13 R N 1.017 121.456 120.500 -0.102 0.000 2.091 13 R HA -0.431 4.169 4.340 0.433 0.000 0.238 13 R C 1.812 178.121 176.300 0.016 0.000 1.136 13 R CA 3.458 59.604 56.100 0.077 0.000 0.959 13 R CB -0.494 29.783 30.300 -0.037 0.000 0.856 13 R HN -0.020 8.068 8.270 -0.177 0.076 0.437 14 K N -3.466 116.884 120.400 -0.083 0.000 2.288 14 K HA -0.173 4.107 4.320 -0.066 0.000 0.201 14 K C 2.658 179.051 176.600 -0.344 0.000 1.048 14 K CA 2.723 58.933 56.287 -0.129 0.000 0.956 14 K CB -0.227 32.224 32.500 -0.081 0.000 0.746 14 K HN 0.069 8.265 8.250 -0.089 0.000 0.461 15 S N -1.747 113.721 115.700 -0.388 0.000 2.423 15 S HA -0.279 3.797 4.470 -0.656 0.000 0.231 15 S C 1.164 175.313 174.600 -0.751 0.000 1.014 15 S CA 2.625 60.483 58.200 -0.569 0.000 0.965 15 S CB -0.091 62.835 63.200 -0.456 0.000 0.785 15 S HN -0.614 7.355 8.310 -0.293 0.165 0.495 16 E N -1.076 118.848 120.200 -0.460 0.000 2.478 16 E HA -0.074 4.111 4.350 -0.275 0.000 0.194 16 E C -0.321 176.194 176.600 -0.141 0.000 1.045 16 E CA -0.540 55.672 56.400 -0.312 0.000 0.868 16 E CB 0.266 29.784 29.700 -0.303 0.000 0.885 16 E HN -0.811 7.237 8.360 -0.297 0.134 0.505 17 Y N -6.839 113.444 120.300 -0.028 0.000 3.689 17 Y HA -0.443 4.106 4.550 -0.002 0.000 0.221 17 Y C -0.895 175.007 175.900 0.004 0.000 1.247 17 Y CA 0.917 59.011 58.100 -0.011 0.000 1.671 17 Y CB -3.212 35.236 38.460 -0.020 0.000 1.521 17 Y HN -0.495 7.281 8.280 -0.512 0.197 0.632 18 L N -6.971 114.312 121.223 0.100 0.000 2.271 18 L HA 0.533 4.931 4.340 0.096 0.000 0.265 18 L C -1.141 175.789 176.870 0.101 0.000 1.013 18 L CA -1.342 53.556 54.840 0.097 0.000 0.820 18 L CB 2.149 44.260 42.059 0.086 0.000 1.352 18 L HN -0.922 7.328 8.230 0.050 0.011 0.443 19 S N -2.355 113.406 115.700 0.101 0.000 2.704 19 S HA 0.367 4.899 4.470 0.103 0.000 0.305 19 S C 1.020 175.701 174.600 0.136 0.000 1.107 19 S CA -1.658 56.608 58.200 0.110 0.000 0.993 19 S CB 2.408 65.668 63.200 0.100 0.000 1.110 19 S HN -0.018 8.348 8.310 0.093 0.000 0.534 20 R N 1.742 122.340 120.500 0.164 0.000 2.117 20 R HA -0.365 4.028 4.340 0.089 0.000 0.243 20 R C 2.178 178.637 176.300 0.264 0.000 1.143 20 R CA 4.391 60.591 56.100 0.168 0.000 0.968 20 R CB -0.126 30.226 30.300 0.086 0.000 0.863 20 R HN 0.637 9.005 8.270 0.163 0.000 0.444 21 Q N -2.588 117.386 119.800 0.289 0.000 2.079 21 Q HA -0.373 4.112 4.340 0.242 0.000 0.200 21 Q C 1.952 178.011 176.000 0.099 0.000 0.974 21 Q CA 3.108 59.006 55.803 0.158 0.000 0.840 21 Q CB -0.932 27.785 28.738 -0.035 0.000 0.898 21 Q HN 0.398 8.814 8.270 0.274 0.019 0.430 22 Q N 1.029 120.884 119.800 0.091 0.000 2.045 22 Q HA -0.277 4.094 4.340 0.052 0.000 0.206 22 Q C 2.660 178.717 176.000 0.096 0.000 0.991 22 Q CA 2.959 58.808 55.803 0.077 0.000 0.851 22 Q CB -0.638 28.147 28.738 0.077 0.000 0.911 22 Q HN -0.685 7.562 8.270 0.099 0.083 0.418 23 L N -1.382 119.922 121.223 0.134 0.000 2.109 23 L HA -0.141 4.305 4.340 0.177 0.000 0.207 23 L C 1.426 178.363 176.870 0.110 0.000 1.086 23 L CA 2.306 57.242 54.840 0.160 0.000 0.760 23 L CB -0.017 42.164 42.059 0.204 0.000 0.910 23 L HN -0.518 7.796 8.230 0.142 0.000 0.437 24 A N -1.690 121.191 122.820 0.101 0.000 2.032 24 A HA -0.378 3.973 4.320 0.052 0.000 0.221 24 A C 2.023 179.645 177.584 0.064 0.000 1.165 24 A CA 2.859 54.944 52.037 0.081 0.000 0.645 24 A CB -0.937 18.145 19.000 0.136 0.000 0.807 24 A HN 0.090 8.148 8.150 0.122 0.165 0.453 25 D N -3.225 117.213 120.400 0.063 0.000 2.301 25 D HA -0.039 4.622 4.640 0.036 0.000 0.206 25 D C 1.265 177.592 176.300 0.045 0.000 0.979 25 D CA 1.923 55.949 54.000 0.043 0.000 0.874 25 D CB 0.660 41.478 40.800 0.031 0.000 0.968 25 D HN -0.453 7.928 8.370 0.073 0.033 0.510 26 L N -2.537 118.723 121.223 0.062 0.000 2.217 26 L HA -0.153 4.216 4.340 0.048 0.000 0.211 26 L C 0.954 177.864 176.870 0.066 0.000 1.107 26 L CA 2.140 57.019 54.840 0.065 0.000 0.783 26 L CB 0.778 42.892 42.059 0.091 0.000 0.919 26 L HN -0.777 7.371 8.230 0.075 0.128 0.442 27 T N -6.973 107.621 114.554 0.067 0.000 2.978 27 T HA 0.078 4.463 4.350 0.059 0.000 0.248 27 T C 0.903 175.629 174.700 0.044 0.000 1.018 27 T CA 0.139 62.275 62.100 0.060 0.000 1.026 27 T CB 2.113 71.022 68.868 0.068 0.000 1.032 27 T HN -0.451 7.799 8.240 0.068 0.031 0.485 28 G N 1.628 110.451 108.800 0.039 0.000 2.141 28 G HA2 -0.358 3.629 3.960 0.026 0.000 0.231 28 G HA3 -0.358 3.618 3.960 0.027 0.000 0.231 28 G C -0.497 174.414 174.900 0.019 0.000 0.984 28 G CA 0.112 45.229 45.100 0.028 0.000 0.660 28 G HN -0.440 7.778 8.290 0.044 0.098 0.525 29 V N 1.731 121.653 119.914 0.013 0.000 2.811 29 V HA 0.127 4.235 4.120 -0.019 0.000 0.302 29 V C -1.605 174.462 176.094 -0.045 0.000 1.063 29 V CA -2.294 59.991 62.300 -0.026 0.000 1.088 29 V CB 1.315 33.109 31.823 -0.048 0.000 0.982 29 V HN -0.696 7.463 8.190 0.025 0.045 0.485 30 P HA 0.133 4.548 4.420 -0.008 0.000 0.270 30 P C -0.717 176.527 177.300 -0.093 0.000 1.242 30 P CA -0.273 62.787 63.100 -0.066 0.000 0.768 30 P CB 0.591 32.241 31.700 -0.084 0.000 0.820 31 Y N 9.111 129.339 120.300 -0.120 0.000 2.224 31 Y HA -0.479 3.991 4.550 -0.133 0.000 0.289 31 Y C 1.432 177.244 175.900 -0.148 0.000 1.146 31 Y CA 3.889 61.916 58.100 -0.122 0.000 1.182 31 Y CB -0.304 38.108 38.460 -0.080 0.000 0.983 31 Y HN 0.512 8.877 8.280 0.141 0.000 0.524 32 G N -4.557 104.262 108.800 0.032 0.000 2.469 32 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.220 32 G HA3 -0.329 3.632 3.960 0.003 0.000 0.220 32 G C 0.979 175.762 174.900 -0.195 0.000 1.136 32 G CA 2.476 47.548 45.100 -0.048 0.000 0.759 32 G HN 0.279 8.615 8.290 0.101 0.014 0.562 33 T N 2.923 117.346 114.554 -0.219 0.000 3.040 33 T HA -0.121 4.211 4.350 -0.031 0.000 0.252 33 T C 1.222 175.664 174.700 -0.430 0.000 1.064 33 T CA 3.073 65.038 62.100 -0.224 0.000 1.110 33 T CB 0.398 69.127 68.868 -0.231 0.000 0.921 33 T HN -0.760 7.248 8.240 -0.205 0.109 0.480 34 L N 2.310 123.194 121.223 -0.565 0.000 2.081 34 L HA -0.388 3.566 4.340 -0.644 0.000 0.212 34 L C 0.836 177.515 176.870 -0.318 0.000 1.080 34 L CA 3.052 57.595 54.840 -0.496 0.000 0.754 34 L CB -0.270 41.552 42.059 -0.395 0.000 0.893 34 L HN 0.194 7.952 8.230 -0.480 0.184 0.433 35 S N -0.461 114.938 115.700 -0.501 0.000 2.387 35 S HA -0.350 3.877 4.470 -0.405 0.000 0.230 35 S C 1.576 176.031 174.600 -0.242 0.000 1.035 35 S CA 3.682 61.600 58.200 -0.469 0.000 1.014 35 S CB -0.207 62.601 63.200 -0.653 0.000 0.836 35 S HN -0.420 7.496 8.310 -0.635 0.013 0.466 36 Y N -1.010 119.276 120.300 -0.022 0.000 2.448 36 Y HA -0.068 4.500 4.550 0.029 0.000 0.289 36 Y C 1.797 177.796 175.900 0.166 0.000 1.114 36 Y CA 1.629 59.770 58.100 0.069 0.000 1.235 36 Y CB -0.129 38.385 38.460 0.089 0.000 1.045 36 Y HN -0.520 7.518 8.280 -0.189 0.129 0.554 37 Y N 0.676 121.013 120.300 0.062 0.000 2.060 37 Y HA -0.299 4.273 4.550 0.036 0.000 0.276 37 Y C 3.136 179.036 175.900 -0.000 0.000 1.127 37 Y CA 1.489 59.601 58.100 0.019 0.000 1.104 37 Y CB -0.545 37.905 38.460 -0.016 0.000 0.983 37 Y HN -0.306 8.073 8.280 0.369 0.123 0.483 38 E N -2.246 118.045 120.200 0.152 0.000 2.333 38 E HA -0.344 4.033 4.350 0.044 0.000 0.198 38 E C 2.266 178.896 176.600 0.052 0.000 1.007 38 E CA 2.968 59.403 56.400 0.057 0.000 0.845 38 E CB -0.684 29.021 29.700 0.009 0.000 0.766 38 E HN -0.364 8.088 8.360 0.152 0.000 0.507 39 S N -3.863 111.885 115.700 0.079 0.000 2.470 39 S HA -0.154 4.351 4.470 0.058 0.000 0.225 39 S C 0.985 175.629 174.600 0.074 0.000 1.006 39 S CA 2.136 60.386 58.200 0.083 0.000 0.934 39 S CB 0.594 63.873 63.200 0.132 0.000 0.778 39 S HN -0.445 7.774 8.310 0.110 0.157 0.517 40 G N 0.379 109.218 108.800 0.066 0.000 2.143 40 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.249 40 G HA3 -0.323 3.647 3.960 0.017 0.000 0.249 40 G C 0.338 175.247 174.900 0.016 0.000 0.981 40 G CA 0.446 45.560 45.100 0.023 0.000 0.665 40 G HN -0.126 8.048 8.290 0.085 0.166 0.528 41 R N -0.296 120.237 120.500 0.054 0.000 2.159 41 R HA -0.233 4.092 4.340 -0.025 0.000 0.237 41 R C -0.262 176.005 176.300 -0.054 0.000 1.131 41 R CA 1.252 57.347 56.100 -0.009 0.000 0.982 41 R CB 0.533 30.809 30.300 -0.040 0.000 0.868 41 R HN 0.048 8.346 8.270 0.120 0.044 0.453 42 S N -4.929 110.745 115.700 -0.044 0.000 2.582 42 S HA 0.103 4.528 4.470 -0.075 0.000 0.287 42 S C -1.786 172.730 174.600 -0.140 0.000 1.146 42 S CA -0.591 57.560 58.200 -0.081 0.000 0.941 42 S CB 1.254 64.412 63.200 -0.071 0.000 1.115 42 S HN -0.630 7.634 8.310 -0.018 0.035 0.458 43 T N 8.297 122.777 114.554 -0.124 0.000 2.758 43 T HA 0.114 4.374 4.350 -0.151 0.000 0.281 43 T C -1.230 173.339 174.700 -0.219 0.000 0.963 43 T CA -1.019 60.992 62.100 -0.148 0.000 1.201 43 T CB -0.336 68.472 68.868 -0.099 0.000 0.906 43 T HN 0.183 8.366 8.240 -0.093 0.000 0.528 44 P HA 0.155 4.250 4.420 -0.542 0.000 0.273 44 P C -1.938 175.234 177.300 -0.214 0.000 1.250 44 P CA -1.453 61.366 63.100 -0.467 0.000 0.793 44 P CB -0.691 30.573 31.700 -0.727 0.000 1.011 45 P HA 0.115 4.504 4.420 -0.052 0.000 0.275 45 P C 0.131 177.410 177.300 -0.034 0.000 1.270 45 P CA -0.571 62.497 63.100 -0.054 0.000 0.791 45 P CB 0.575 32.271 31.700 -0.006 0.000 1.089 46 T N -0.837 113.709 114.554 -0.013 0.000 3.009 46 T HA -0.129 4.216 4.350 -0.007 0.000 0.258 46 T C 1.464 176.173 174.700 0.015 0.000 1.063 46 T CA 3.684 65.783 62.100 -0.002 0.000 1.139 46 T CB -0.345 68.522 68.868 -0.001 0.000 0.890 46 T HN 0.081 8.315 8.240 -0.010 0.000 0.471 47 D N -0.019 120.394 120.400 0.021 0.000 2.144 47 D HA -0.197 4.461 4.640 0.029 0.000 0.199 47 D C 2.118 178.445 176.300 0.046 0.000 0.984 47 D CA 2.736 56.755 54.000 0.032 0.000 0.834 47 D CB -0.271 40.549 40.800 0.033 0.000 0.955 47 D HN 0.298 8.678 8.370 0.017 0.000 0.465 48 V N -0.736 119.213 119.914 0.058 0.000 2.426 48 V HA -0.312 3.859 4.120 0.084 0.000 0.242 48 V C 1.337 177.477 176.094 0.076 0.000 1.036 48 V CA 2.206 64.559 62.300 0.089 0.000 1.044 48 V CB 0.231 32.152 31.823 0.165 0.000 0.688 48 V HN -0.555 7.650 8.190 0.049 0.014 0.462 49 M N 0.158 119.785 119.600 0.045 0.000 2.088 49 M HA -0.439 4.060 4.480 0.031 0.000 0.256 49 M C 1.965 178.288 176.300 0.039 0.000 1.071 49 M CA 3.609 58.925 55.300 0.028 0.000 1.097 49 M CB 0.106 32.705 32.600 -0.002 0.000 1.315 49 M HN -0.740 7.567 8.290 0.028 0.000 0.406 50 M N -4.254 115.371 119.600 0.041 0.000 2.296 50 M HA -0.282 4.232 4.480 0.056 0.000 0.265 50 M C 1.132 177.466 176.300 0.057 0.000 1.064 50 M CA 3.662 58.992 55.300 0.049 0.000 1.109 50 M CB -0.737 31.888 32.600 0.042 0.000 1.396 50 M HN -0.304 8.007 8.290 0.034 0.000 0.430 51 N N -0.992 117.742 118.700 0.057 0.000 2.520 51 N HA -0.197 4.579 4.740 0.060 0.000 0.185 51 N C 0.892 176.445 175.510 0.072 0.000 1.068 51 N CA 2.300 55.387 53.050 0.062 0.000 0.911 51 N CB -0.103 38.421 38.487 0.061 0.000 0.961 51 N HN -0.669 7.601 8.380 0.055 0.142 0.446 52 I N -2.798 117.808 120.570 0.061 0.000 2.731 52 I HA -0.063 4.148 4.170 0.068 0.000 0.260 52 I C 0.643 176.795 176.117 0.060 0.000 1.138 52 I CA -0.310 61.013 61.300 0.039 0.000 1.461 52 I CB -0.002 37.980 38.000 -0.029 0.000 1.128 52 I HN -0.434 7.619 8.210 0.054 0.189 0.438 53 L N -2.238 119.027 121.223 0.071 0.000 2.249 53 L HA -0.121 4.310 4.340 0.152 0.000 0.207 53 L C 1.676 178.628 176.870 0.137 0.000 1.090 53 L CA 1.585 56.498 54.840 0.122 0.000 0.802 53 L CB 0.122 42.255 42.059 0.125 0.000 0.947 53 L HN -0.683 7.498 8.230 0.061 0.086 0.453 54 Q N -1.724 118.138 119.800 0.103 0.000 2.234 54 Q HA -0.316 4.067 4.340 0.072 0.000 0.206 54 Q C 0.031 176.083 176.000 0.087 0.000 0.980 54 Q CA 2.169 58.021 55.803 0.082 0.000 0.869 54 Q CB -0.479 28.298 28.738 0.064 0.000 0.912 54 Q HN -0.039 8.180 8.270 0.090 0.105 0.436 55 T N -4.046 110.584 114.554 0.127 0.000 2.939 55 T HA -0.159 4.240 4.350 0.083 0.000 0.319 55 T C -0.618 174.126 174.700 0.072 0.000 1.082 55 T CA -2.006 60.166 62.100 0.120 0.000 1.133 55 T CB 0.218 69.213 68.868 0.212 0.000 1.019 55 T HN -0.558 7.735 8.240 0.152 0.039 0.548 56 P HA -0.098 4.309 4.420 -0.022 0.000 0.223 56 P C 1.232 178.484 177.300 -0.080 0.000 1.151 56 P CA 1.732 64.816 63.100 -0.027 0.000 0.787 56 P CB 0.437 32.119 31.700 -0.030 0.000 0.788 57 Q N -3.174 116.548 119.800 -0.130 0.000 2.187 57 Q HA -0.136 4.064 4.340 -0.232 0.000 0.199 57 Q C -0.566 175.217 176.000 -0.363 0.000 0.957 57 Q CA 2.214 57.836 55.803 -0.302 0.000 0.857 57 Q CB -0.874 27.583 28.738 -0.468 0.000 0.929 57 Q HN 0.241 8.422 8.270 -0.086 0.037 0.453 58 F N -2.464 117.501 119.950 0.025 0.000 2.668 58 F HA 0.371 5.054 4.527 0.262 0.000 0.297 58 F C 0.609 176.395 175.800 -0.024 0.000 1.124 58 F CA -1.644 56.405 58.000 0.081 0.000 1.353 58 F CB -0.130 38.899 39.000 0.049 0.000 0.992 58 F HN -0.731 7.586 8.300 0.029 0.000 0.524 59 T N 0.746 115.303 114.554 0.005 0.000 2.904 59 T HA -0.107 4.253 4.350 0.017 0.000 0.267 59 T C 0.919 175.508 174.700 -0.186 0.000 1.059 59 T CA 2.886 64.954 62.100 -0.052 0.000 1.137 59 T CB 0.260 69.091 68.868 -0.062 0.000 0.879 59 T HN -0.642 7.480 8.240 -0.049 0.089 0.467 60 K N -1.535 118.601 120.400 -0.441 0.000 2.439 60 K HA -0.156 4.024 4.320 -0.407 -0.104 0.197 60 K C -0.707 175.360 176.600 -0.889 0.000 1.041 60 K CA 1.473 57.339 56.287 -0.702 0.000 0.970 60 K CB 0.150 32.060 32.500 -0.983 0.000 0.773 60 K HN 0.026 7.992 8.250 -0.442 0.019 0.479 61 Y N -3.514 116.556 120.300 -0.383 0.000 2.747 61 Y HA 0.245 4.246 4.550 -0.915 0.000 0.362 61 Y C -0.925 174.853 175.900 -0.203 0.000 1.026 61 Y CA -1.952 55.615 58.100 -0.887 0.000 1.135 61 Y CB -1.261 36.166 38.460 -1.722 0.000 1.175 61 Y HN -0.913 6.916 8.280 -0.458 0.176 0.643 62 T N 0.131 114.857 114.554 0.287 0.000 3.082 62 T HA 0.009 4.555 4.350 0.327 0.000 0.235 62 T C 0.724 175.701 174.700 0.462 0.000 0.991 62 T CA 0.763 63.069 62.100 0.343 0.000 1.220 62 T CB 1.053 70.022 68.868 0.169 0.000 0.909 62 T HN -0.329 8.033 8.240 0.203 0.000 0.424 63 L N -2.448 119.008 121.223 0.389 0.000 2.766 63 L HA 0.400 4.851 4.340 0.184 0.000 0.242 63 L C 1.053 178.086 176.870 0.271 0.000 1.136 63 L CA 0.399 55.390 54.840 0.251 0.000 0.933 63 L CB -0.269 41.873 42.059 0.138 0.000 1.241 63 L HN -0.230 8.201 8.230 0.334 0.000 0.522 64 W N -0.945 120.429 121.300 0.122 0.000 2.341 64 W HA -0.226 4.642 4.660 0.133 -0.128 0.283 64 W C -1.023 175.689 176.519 0.322 0.000 1.215 64 W CA 2.020 59.473 57.345 0.181 0.000 1.211 64 W CB -0.465 29.107 29.460 0.186 0.000 1.131 64 W HN -0.246 8.392 8.180 0.850 0.053 0.552 65 F N -4.289 114.943 119.950 -1.197 0.000 2.747 65 F HA 0.086 3.909 4.527 -1.174 0.000 0.305 65 F C 1.146 176.518 175.800 -0.714 0.000 1.065 65 F CA -0.581 56.582 58.000 -1.395 0.000 1.230 65 F CB 0.947 38.625 39.000 -2.204 0.000 1.027 65 F HN -0.764 7.238 8.300 -0.426 0.043 0.607 66 M N -1.039 118.392 119.600 -0.281 0.000 2.195 66 M HA -0.338 4.045 4.480 -0.162 0.000 0.260 66 M C 0.804 177.002 176.300 -0.170 0.000 1.066 66 M CA 3.368 58.576 55.300 -0.152 0.000 1.089 66 M CB 0.221 32.809 32.600 -0.020 0.000 1.377 66 M HN -0.157 7.940 8.290 -0.203 0.071 0.411 67 T N -4.007 110.445 114.554 -0.171 0.000 3.144 67 T HA 0.123 4.379 4.350 -0.157 0.000 0.290 67 T C -0.740 173.844 174.700 -0.193 0.000 0.966 67 T CA -0.028 61.983 62.100 -0.149 0.000 0.907 67 T CB 1.778 70.606 68.868 -0.067 0.000 1.152 67 T HN -0.523 7.602 8.240 -0.157 0.021 0.532 68 N N -2.232 116.280 118.700 -0.313 0.000 2.758 68 N HA -0.429 4.123 4.740 -0.533 -0.132 0.248 68 N C -1.655 173.794 175.510 -0.102 0.000 1.076 68 N CA 1.326 54.164 53.050 -0.353 0.000 0.696 68 N CB -2.336 35.918 38.487 -0.389 0.000 0.979 68 N HN 0.229 8.249 8.380 -0.370 0.138 0.550 69 Q N -1.848 117.940 119.800 -0.020 0.000 2.294 69 Q HA 0.247 4.625 4.340 0.064 0.000 0.264 69 Q C -1.198 174.885 176.000 0.139 0.000 0.992 69 Q CA -1.109 54.729 55.803 0.058 0.000 0.747 69 Q CB 2.574 31.334 28.738 0.036 0.000 1.262 69 Q HN -0.846 7.404 8.270 -0.033 0.000 0.452 70 I N 3.017 123.690 120.570 0.172 0.000 2.416 70 I HA 0.063 4.407 4.170 0.289 0.000 0.288 70 I C -1.109 175.086 176.117 0.130 0.000 1.051 70 I CA -0.258 61.168 61.300 0.210 0.000 1.375 70 I CB 0.661 38.795 38.000 0.223 0.000 1.407 70 I HN 0.192 8.494 8.210 0.152 0.000 0.516 71 A N 6.328 129.215 122.820 0.112 0.000 2.937 71 A HA 0.466 4.821 4.320 0.059 0.000 0.338 71 A C -1.221 176.383 177.584 0.033 0.000 1.273 71 A CA -3.161 48.914 52.037 0.064 0.000 0.937 71 A CB -0.445 18.589 19.000 0.058 0.000 1.133 71 A HN 0.338 8.572 8.150 0.140 0.000 0.491 72 P HA -0.157 4.375 4.420 -0.015 -0.121 0.226 72 P C 0.843 178.142 177.300 -0.002 0.000 1.153 72 P CA 1.485 64.588 63.100 0.006 0.000 0.777 72 P CB 0.248 31.959 31.700 0.019 0.000 0.794 73 E N -1.895 118.309 120.200 0.008 0.000 2.219 73 E HA -0.223 4.129 4.350 0.003 0.000 0.198 73 E C 0.955 177.551 176.600 -0.005 0.000 0.998 73 E CA 2.634 59.036 56.400 0.004 0.000 0.818 73 E CB -0.587 29.119 29.700 0.010 0.000 0.741 73 E HN 0.301 8.623 8.360 0.017 0.048 0.477 74 S N -4.150 111.543 115.700 -0.011 0.000 2.520 74 S HA 0.108 4.567 4.470 -0.018 0.000 0.219 74 S C 0.096 174.671 174.600 -0.041 0.000 1.028 74 S CA 0.630 58.818 58.200 -0.020 0.000 0.921 74 S CB 1.890 65.082 63.200 -0.014 0.000 0.844 74 S HN -0.724 7.551 8.310 -0.007 0.031 0.495 75 G N 1.444 110.213 108.800 -0.052 0.000 2.188 75 G HA2 -0.239 3.673 3.960 -0.080 0.000 0.112 75 G HA3 -0.239 3.663 3.960 -0.097 0.000 0.112 75 G C -2.101 172.712 174.900 -0.145 0.000 1.048 75 G CA -0.229 44.817 45.100 -0.090 0.000 0.720 75 G HN -0.630 7.516 8.290 -0.036 0.123 0.487 76 Q N -0.453 119.286 119.800 -0.102 0.000 2.368 76 Q HA 0.505 4.744 4.340 -0.272 -0.062 0.263 76 Q C -1.701 174.266 176.000 -0.056 0.000 1.009 76 Q CA -1.027 54.701 55.803 -0.125 0.000 0.818 76 Q CB 1.969 30.694 28.738 -0.021 0.000 1.239 76 Q HN -0.035 8.110 8.270 -0.053 0.094 0.464 77 I N -2.535 117.951 120.570 -0.140 0.000 3.279 77 I HA 0.338 4.595 4.170 0.145 0.000 0.315 77 I C -2.537 173.627 176.117 0.079 0.000 1.225 77 I CA -3.412 57.905 61.300 0.028 0.000 0.947 77 I CB 3.726 41.736 38.000 0.016 0.000 1.293 77 I HN -0.258 7.726 8.210 -0.377 0.000 0.468 78 A N -0.813 122.178 122.820 0.286 0.000 2.310 78 A HA 0.450 4.929 4.320 0.266 0.000 0.299 78 A C -1.191 176.517 177.584 0.207 0.000 1.147 78 A CA -2.935 49.327 52.037 0.374 0.000 0.818 78 A CB -0.477 18.872 19.000 0.582 0.000 1.096 78 A HN 0.126 8.443 8.150 0.278 0.000 0.495 79 P HA -0.000 4.442 4.420 0.036 0.000 0.296 79 P C 0.010 177.301 177.300 -0.014 0.000 1.295 79 P CA -0.637 62.442 63.100 -0.036 0.000 0.754 79 P CB 0.908 32.419 31.700 -0.316 0.000 1.311 80 A N -1.075 121.700 122.820 -0.075 0.000 1.878 80 A HA -0.100 4.202 4.320 -0.030 0.000 0.213 80 A C 1.452 178.977 177.584 -0.099 0.000 1.192 80 A CA 1.945 53.940 52.037 -0.070 0.000 0.619 80 A CB -0.105 18.843 19.000 -0.087 0.000 0.837 80 A HN 0.367 8.440 8.150 -0.128 0.000 0.446 81 L N -3.503 117.643 121.223 -0.127 0.000 2.083 81 L HA -0.239 4.040 4.340 -0.101 0.000 0.209 81 L C 0.172 177.049 176.870 0.010 0.000 1.083 81 L CA 1.080 55.872 54.840 -0.081 0.000 0.752 81 L CB -0.183 41.833 42.059 -0.071 0.000 0.899 81 L HN -0.222 7.909 8.230 -0.164 0.000 0.433 82 A N -3.501 119.349 122.820 0.051 0.000 2.566 82 A HA -0.231 4.286 4.320 0.329 0.000 0.245 82 A C -0.626 177.114 177.584 0.260 0.000 1.056 82 A CA 0.469 52.648 52.037 0.236 0.000 0.757 82 A CB 0.121 19.255 19.000 0.223 0.000 0.979 82 A HN -0.434 7.689 8.150 -0.019 0.016 0.508 83 H N 0.399 119.687 119.070 0.363 0.000 2.704 83 H HA 0.051 4.699 4.556 0.154 0.000 0.315 83 H C -1.086 174.353 175.328 0.185 0.000 1.117 83 H CA 0.662 56.843 56.048 0.222 0.000 1.129 83 H CB -0.151 29.695 29.762 0.139 0.000 1.439 83 H HN 0.279 8.992 8.280 0.721 0.000 0.528 84 F N -1.220 118.919 119.950 0.315 0.000 1.941 84 F HA 0.225 4.831 4.527 0.133 0.000 0.230 84 F C 0.521 176.450 175.800 0.215 0.000 1.181 84 F CA 0.904 59.041 58.000 0.229 0.000 1.294 84 F CB 1.307 40.431 39.000 0.207 0.000 1.748 84 F HN -0.281 8.263 8.300 0.582 0.105 0.419 85 G N -0.888 108.249 108.800 0.561 0.000 2.477 85 G HA2 0.126 4.265 3.960 0.299 0.000 0.304 85 G HA3 0.126 4.344 3.960 0.431 0.000 0.304 85 G C -2.424 172.629 174.900 0.255 0.000 1.175 85 G CA -0.069 45.257 45.100 0.377 0.000 0.907 85 G HN -0.328 8.426 8.290 0.774 0.000 0.509 86 Q N -2.266 117.641 119.800 0.178 0.000 2.756 86 Q HA 0.054 4.463 4.340 0.115 0.000 0.295 86 Q C -1.810 174.245 176.000 0.090 0.000 0.903 86 Q CA -0.684 55.189 55.803 0.115 0.000 0.768 86 Q CB 1.639 30.425 28.738 0.079 0.000 1.472 86 Q HN -0.157 8.218 8.270 0.176 0.000 0.416 87 N N -1.002 117.736 118.700 0.064 0.000 2.361 87 N HA 0.111 4.882 4.740 0.051 0.000 0.253 87 N C -0.674 174.858 175.510 0.036 0.000 1.413 87 N CA 1.142 54.222 53.050 0.050 0.000 0.821 87 N CB 1.389 39.904 38.487 0.047 0.000 1.380 87 N HN 0.430 8.844 8.380 0.057 0.000 0.493 88 E N -1.618 118.602 120.200 0.034 0.000 2.768 88 E HA 0.113 4.478 4.350 0.024 0.000 0.267 88 E C -1.453 175.161 176.600 0.023 0.000 1.138 88 E CA 0.990 57.405 56.400 0.026 0.000 1.914 88 E CB 1.169 30.884 29.700 0.025 0.000 2.770 88 E HN 0.057 8.439 8.360 0.038 0.000 1.037 89 T N -2.130 112.437 114.554 0.021 0.000 2.665 89 T HA 0.196 4.556 4.350 0.017 0.000 0.303 89 T C -0.300 174.405 174.700 0.008 0.000 1.334 89 T CA -1.020 61.089 62.100 0.016 0.000 1.011 89 T CB 1.002 69.879 68.868 0.016 0.000 1.573 89 T HN -0.616 7.637 8.240 0.023 0.000 0.492 90 T N -1.894 112.660 114.554 0.001 0.000 2.639 90 T HA -0.267 4.069 4.350 -0.023 0.000 0.261 90 T C 0.084 174.752 174.700 -0.053 0.000 1.053 90 T CA 1.346 63.432 62.100 -0.022 0.000 1.158 90 T CB 0.049 68.909 68.868 -0.013 0.000 0.863 90 T HN -0.140 8.104 8.240 0.007 0.000 0.413 91 S N 1.202 116.888 115.700 -0.023 0.000 3.578 91 S HA -0.103 4.384 4.470 0.029 0.000 0.449 91 S C -1.170 173.401 174.600 -0.048 0.000 0.853 91 S CA -0.188 58.004 58.200 -0.014 0.000 1.348 91 S CB -0.487 62.695 63.200 -0.030 0.000 0.907 91 S HN 0.064 8.373 8.310 -0.002 0.000 0.627 92 P HA -0.056 4.276 4.420 -0.147 0.000 0.219 92 P C -0.454 176.970 177.300 0.207 0.000 1.150 92 P CA 0.915 64.043 63.100 0.046 0.000 0.814 92 P CB 0.330 32.103 31.700 0.121 0.000 0.787 93 H N -2.243 116.855 119.070 0.046 0.000 4.396 93 H HA -0.211 4.374 4.556 0.048 0.000 0.255 93 H C -1.223 174.151 175.328 0.077 0.000 0.574 93 H CA 0.329 56.413 56.048 0.060 0.000 0.744 93 H CB 0.373 30.173 29.762 0.064 0.000 0.934 93 H HN -0.142 8.253 8.280 0.192 0.000 0.417 94 S N 1.374 116.929 115.700 -0.241 0.000 2.659 94 S HA 0.164 4.625 4.470 -0.016 0.000 0.312 94 S C -0.129 174.409 174.600 -0.103 0.000 1.114 94 S CA -0.271 57.854 58.200 -0.126 0.000 1.063 94 S CB 1.004 64.121 63.200 -0.138 0.000 0.996 94 S HN 0.072 7.877 8.310 -0.840 0.000 0.478 95 G N 4.354 113.157 108.800 0.006 0.000 2.544 95 G HA2 -0.086 3.909 3.960 0.058 0.000 0.242 95 G HA3 -0.086 3.901 3.960 0.046 0.000 0.242 95 G C -1.252 173.652 174.900 0.007 0.000 1.247 95 G CA 0.394 45.512 45.100 0.031 0.000 0.840 95 G HN 0.219 8.527 8.290 0.031 0.000 0.578 96 Q N -0.526 119.286 119.800 0.020 0.000 2.737 96 Q HA 0.081 4.426 4.340 0.009 0.000 0.307 96 Q C -0.726 175.288 176.000 0.025 0.000 0.905 96 Q CA -0.679 55.132 55.803 0.014 0.000 0.753 96 Q CB 2.073 30.814 28.738 0.004 0.000 1.463 96 Q HN -0.012 8.280 8.270 0.037 0.000 0.455 97 K N -0.681 119.732 120.400 0.021 0.000 0.847 97 K HA -0.153 4.180 4.320 0.022 0.000 0.800 97 K C -1.593 175.022 176.600 0.025 0.000 2.306 97 K CA 0.630 56.932 56.287 0.024 0.000 1.514 97 K CB -0.015 32.503 32.500 0.030 0.000 2.737 97 K HN 0.289 8.549 8.250 0.016 0.000 0.219 98 T N -0.084 114.485 114.554 0.025 0.000 2.949 98 T HA 0.256 4.623 4.350 0.028 0.000 0.300 98 T C -0.515 174.202 174.700 0.028 0.000 0.988 98 T CA -0.193 61.923 62.100 0.027 0.000 0.993 98 T CB 0.814 69.698 68.868 0.025 0.000 0.984 98 T HN 0.061 8.316 8.240 0.025 0.000 0.442 99 G N 0.000 108.819 108.800 0.031 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 99 G CA 0.000 45.117 45.100 0.029 0.000 0.502 99 G HN 0.000 8.310 8.290 0.033 0.000 0.925