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 1i6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDGYPVDSKG cKLScVANNY cDNQcKMKKA SGGHcYAMSc YcEGLPENAK DATA SEQUENCE VSDSATNIcG 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 K HA 0.000 4.306 4.320 -0.024 0.000 0.191 1 K C 0.000 176.550 176.600 -0.083 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 2 D N -0.624 119.724 120.400 -0.086 0.000 2.490 2 D HA 0.807 5.401 4.640 -0.317 -0.145 0.232 2 D C -0.358 175.743 176.300 -0.332 0.000 1.053 2 D CA -1.571 52.296 54.000 -0.220 0.000 0.914 2 D CB 3.985 44.782 40.800 -0.006 0.000 1.431 2 D HN -0.073 8.275 8.370 -0.037 0.000 0.483 3 G N -3.442 104.795 108.800 -0.939 0.000 2.317 3 G HA2 0.163 4.035 3.960 -0.146 0.000 0.293 3 G HA3 0.163 3.984 3.960 -0.231 0.000 0.293 3 G C -3.192 171.123 174.900 -0.975 0.000 1.287 3 G CA 0.492 45.211 45.100 -0.634 0.000 0.850 3 G HN -0.052 7.335 8.290 -1.506 0.000 0.515 4 Y N -1.331 118.886 120.300 -0.139 0.000 2.353 4 Y HA 0.693 5.335 4.550 -0.111 -0.158 0.340 4 Y C -1.640 174.213 175.900 -0.079 0.000 0.972 4 Y CA -2.839 55.226 58.100 -0.059 0.000 1.157 4 Y CB 1.490 40.004 38.460 0.090 0.000 1.157 4 Y HN -0.355 8.086 8.280 0.268 0.000 0.495 5 P HA 0.078 4.623 4.420 -0.029 -0.143 0.275 5 P C -1.098 176.227 177.300 0.042 0.000 1.227 5 P CA -0.275 62.817 63.100 -0.012 0.000 0.781 5 P CB 0.540 32.203 31.700 -0.062 0.000 0.906 6 V N -2.355 117.577 119.914 0.030 0.000 3.345 6 V HA 0.933 5.211 4.120 0.052 -0.128 0.308 6 V C -0.350 175.761 176.094 0.028 0.000 1.168 6 V CA -3.589 58.734 62.300 0.037 0.000 1.024 6 V CB 2.300 34.142 31.823 0.031 0.000 1.211 6 V HN 0.389 8.587 8.190 0.014 0.000 0.461 7 D N -2.189 118.229 120.400 0.029 0.000 2.589 7 D HA 0.206 4.862 4.640 0.026 0.000 0.268 7 D C 1.609 177.920 176.300 0.018 0.000 1.182 7 D CA -1.217 52.799 54.000 0.026 0.000 1.087 7 D CB 0.917 41.736 40.800 0.032 0.000 1.186 7 D HN -0.532 7.943 8.370 0.030 -0.087 0.620 8 S N -2.387 113.323 115.700 0.016 0.000 2.465 8 S HA -0.303 4.173 4.470 0.009 0.000 0.241 8 S C 1.056 175.663 174.600 0.011 0.000 1.000 8 S CA 2.734 60.941 58.200 0.012 0.000 0.964 8 S CB -0.186 63.021 63.200 0.011 0.000 0.763 8 S HN 0.148 8.470 8.310 0.019 0.000 0.512 9 K N 0.269 120.676 120.400 0.012 0.000 2.352 9 K HA 0.010 4.335 4.320 0.009 0.000 0.194 9 K C 0.757 177.364 176.600 0.011 0.000 1.038 9 K CA -0.141 56.152 56.287 0.011 0.000 1.023 9 K CB 0.745 33.252 32.500 0.011 0.000 0.840 9 K HN -0.304 8.150 8.250 0.015 -0.194 0.519 10 G N -0.745 108.064 108.800 0.014 0.000 2.138 10 G HA2 -0.256 3.714 3.960 0.016 0.000 0.193 10 G HA3 -0.256 3.712 3.960 0.013 0.000 0.193 10 G C -0.292 174.619 174.900 0.018 0.000 0.998 10 G CA -0.168 44.941 45.100 0.015 0.000 0.668 10 G HN -0.386 7.974 8.290 0.016 -0.060 0.516 11 c N 0.577 119.189 118.600 0.021 0.000 2.401 11 c HA 0.094 4.673 4.570 0.015 0.000 0.365 11 c C 0.377 174.488 174.090 0.034 0.000 1.250 11 c CA -0.419 55.923 56.329 0.021 0.000 2.131 11 c CB 1.405 43.926 42.510 0.019 0.000 2.445 11 c HN -0.047 8.563 8.230 0.021 -0.369 0.550 12 K N 1.212 121.632 120.400 0.033 0.000 2.469 12 K HA -0.188 4.316 4.320 0.085 -0.132 0.274 12 K C -0.308 176.338 176.600 0.076 0.000 0.983 12 K CA 0.893 57.217 56.287 0.061 0.000 0.974 12 K CB 0.457 32.971 32.500 0.023 0.000 0.913 12 K HN 0.222 8.481 8.250 0.016 0.000 0.493 13 L N 3.960 125.247 121.223 0.106 0.000 2.369 13 L HA 0.124 4.527 4.340 0.106 0.000 0.279 13 L C -0.940 176.021 176.870 0.152 0.000 1.108 13 L CA -0.125 54.790 54.840 0.126 0.000 0.852 13 L CB 0.988 43.127 42.059 0.133 0.000 1.169 13 L HN -0.226 8.077 8.230 0.121 0.000 0.452 14 S N 7.644 123.416 115.700 0.119 0.000 2.457 14 S HA 0.205 4.983 4.470 0.098 -0.249 0.294 14 S C -0.155 174.530 174.600 0.142 0.000 1.201 14 S CA 0.446 58.707 58.200 0.101 0.000 1.112 14 S CB -0.780 62.448 63.200 0.047 0.000 1.018 14 S HN 0.157 8.523 8.310 0.094 0.000 0.511 15 c N 2.867 121.584 118.600 0.196 0.000 2.398 15 c HA 0.388 5.198 4.570 0.400 0.000 0.364 15 c C -0.031 174.136 174.090 0.129 0.000 1.219 15 c CA -2.188 54.311 56.329 0.283 0.000 2.312 15 c CB 2.698 45.402 42.510 0.323 0.000 2.428 15 c HN 0.166 8.394 8.230 0.177 0.108 0.564 16 V N 0.294 120.258 119.914 0.082 0.000 3.451 16 V HA 0.134 4.272 4.120 0.030 0.000 0.288 16 V C -1.608 174.521 176.094 0.058 0.000 1.502 16 V CA 0.363 62.677 62.300 0.024 0.000 1.026 16 V CB 0.470 32.254 31.823 -0.064 0.000 0.840 16 V HN 0.517 8.773 8.190 0.110 0.000 0.437 17 A N -1.678 121.223 122.820 0.134 0.000 2.612 17 A HA 0.152 4.524 4.320 0.087 0.000 0.293 17 A C -1.752 175.936 177.584 0.172 0.000 1.075 17 A CA -0.559 51.554 52.037 0.126 0.000 0.680 17 A CB 2.007 21.067 19.000 0.101 0.000 1.279 17 A HN -0.860 7.426 8.150 0.226 0.000 0.411 18 N N 0.984 119.760 118.700 0.127 0.000 2.106 18 N HA -0.339 4.490 4.740 0.148 0.000 0.188 18 N C 1.147 176.724 175.510 0.111 0.000 1.029 18 N CA 3.480 56.606 53.050 0.127 0.000 0.848 18 N CB -0.318 38.231 38.487 0.104 0.000 1.007 18 N HN 0.439 8.878 8.380 0.098 0.000 0.423 19 N N -0.454 118.309 118.700 0.104 0.000 2.060 19 N HA -0.315 4.464 4.740 0.065 0.000 0.195 19 N C 1.859 177.438 175.510 0.114 0.000 1.028 19 N CA 2.970 56.075 53.050 0.091 0.000 0.861 19 N CB -1.729 36.810 38.487 0.087 0.000 1.029 19 N HN 0.434 8.873 8.380 0.097 0.000 0.428 20 Y N 1.721 122.038 120.300 0.028 0.000 2.030 20 Y HA -0.416 4.145 4.550 0.018 0.000 0.274 20 Y C 1.545 177.458 175.900 0.023 0.000 1.153 20 Y CA 3.275 61.388 58.100 0.023 0.000 1.115 20 Y CB -0.216 38.257 38.460 0.023 0.000 0.969 20 Y HN -0.352 8.089 8.280 0.269 0.001 0.488 21 c N -0.870 117.554 118.600 -0.294 0.000 2.413 21 c HA -0.351 3.831 4.570 -0.647 0.000 0.276 21 c C 2.352 176.324 174.090 -0.197 0.000 1.236 21 c CA 3.633 59.743 56.329 -0.365 0.000 1.735 21 c CB -2.182 40.255 42.510 -0.122 0.000 2.031 21 c HN -0.467 7.794 8.230 0.051 0.000 0.474 22 D N 0.474 120.835 120.400 -0.064 0.000 2.149 22 D HA -0.395 4.310 4.640 0.003 -0.063 0.194 22 D C 2.191 178.458 176.300 -0.055 0.000 1.001 22 D CA 3.528 57.516 54.000 -0.021 0.000 0.849 22 D CB -0.403 40.410 40.800 0.022 0.000 0.939 22 D HN 0.476 8.727 8.370 -0.013 0.111 0.449 23 N N -0.954 117.702 118.700 -0.073 0.000 2.135 23 N HA -0.347 4.371 4.740 -0.037 0.000 0.186 23 N C 2.002 177.447 175.510 -0.108 0.000 1.027 23 N CA 3.154 56.165 53.050 -0.064 0.000 0.849 23 N CB 0.407 38.874 38.487 -0.032 0.000 1.002 23 N HN -0.393 7.940 8.380 -0.071 0.004 0.425 24 Q N 1.090 120.766 119.800 -0.206 0.000 1.975 24 Q HA -0.270 3.980 4.340 -0.150 0.000 0.205 24 Q C 2.344 178.255 176.000 -0.149 0.000 0.990 24 Q CA 3.111 58.789 55.803 -0.209 0.000 0.845 24 Q CB -0.215 28.292 28.738 -0.384 0.000 0.913 24 Q HN -0.293 7.798 8.270 -0.298 0.000 0.420 25 c N -1.010 117.494 118.600 -0.160 0.000 2.363 25 c HA -0.368 4.120 4.570 -0.137 0.000 0.274 25 c C 2.645 176.685 174.090 -0.084 0.000 1.183 25 c CA 3.186 59.441 56.329 -0.123 0.000 1.771 25 c CB -2.040 40.406 42.510 -0.106 0.000 2.059 25 c HN 0.112 8.222 8.230 -0.200 0.000 0.455 26 K N 0.012 120.373 120.400 -0.065 0.000 2.015 26 K HA -0.410 3.889 4.320 -0.036 0.000 0.220 26 K C 2.240 178.813 176.600 -0.044 0.000 1.055 26 K CA 2.903 59.164 56.287 -0.044 0.000 0.951 26 K CB -0.196 32.283 32.500 -0.034 0.000 0.725 26 K HN -0.594 7.615 8.250 -0.069 0.000 0.449 27 M N -3.635 115.937 119.600 -0.047 0.000 2.192 27 M HA -0.316 4.146 4.480 -0.030 0.000 0.259 27 M C 2.219 178.494 176.300 -0.043 0.000 1.071 27 M CA 3.077 58.354 55.300 -0.040 0.000 1.082 27 M CB 0.249 32.824 32.600 -0.041 0.000 1.373 27 M HN -0.549 7.709 8.290 -0.054 0.000 0.408 28 K N -1.463 118.903 120.400 -0.057 0.000 3.041 28 K HA 0.019 4.309 4.320 -0.050 0.000 0.243 28 K C -0.922 175.644 176.600 -0.056 0.000 1.167 28 K CA -0.872 55.380 56.287 -0.059 0.000 1.235 28 K CB -1.446 31.006 32.500 -0.080 0.000 1.205 28 K HN -0.147 7.910 8.250 -0.068 0.153 0.448 29 K N -3.475 116.899 120.400 -0.044 0.000 2.914 29 K HA -0.488 3.813 4.320 -0.031 0.000 0.253 29 K C -1.655 174.918 176.600 -0.044 0.000 0.986 29 K CA 0.969 57.233 56.287 -0.038 0.000 0.730 29 K CB -1.351 31.128 32.500 -0.035 0.000 1.228 29 K HN -0.232 7.896 8.250 -0.039 0.099 0.483 30 A N -4.899 117.889 122.820 -0.053 0.000 2.298 30 A HA 0.108 4.443 4.320 -0.060 -0.051 0.302 30 A C -1.120 176.444 177.584 -0.033 0.000 1.177 30 A CA -0.648 51.354 52.037 -0.058 0.000 0.912 30 A CB 1.777 20.724 19.000 -0.088 0.000 1.331 30 A HN -0.520 7.554 8.150 -0.056 0.042 0.504 31 S N -1.568 114.122 115.700 -0.018 0.000 2.918 31 S HA 0.040 4.509 4.470 -0.002 0.000 0.264 31 S C 0.179 174.799 174.600 0.033 0.000 1.078 31 S CA 0.736 58.938 58.200 0.003 0.000 0.918 31 S CB 1.483 64.684 63.200 0.002 0.000 0.882 31 S HN 0.000 8.202 8.310 -0.022 0.095 0.466 32 G N 2.993 111.833 108.800 0.067 0.000 3.005 32 G HA2 0.262 4.293 3.960 0.120 0.000 0.342 32 G HA3 0.262 4.325 3.960 0.172 0.000 0.342 32 G C -1.477 173.612 174.900 0.315 0.000 1.101 32 G CA -0.669 44.529 45.100 0.164 0.000 1.225 32 G HN -0.647 7.620 8.290 0.046 0.050 0.462 33 G N 3.780 112.719 108.800 0.232 0.000 2.415 33 G HA2 0.449 4.628 3.960 -0.001 0.000 0.317 33 G HA3 0.449 4.413 3.960 0.007 0.000 0.317 33 G C -1.699 173.331 174.900 0.217 0.000 1.152 33 G CA -0.664 44.507 45.100 0.118 0.000 0.956 33 G HN -0.327 8.055 8.290 0.154 0.000 0.458 34 H N 1.335 120.458 119.070 0.088 0.000 2.985 34 H HA 0.436 5.132 4.556 0.082 -0.091 0.360 34 H C -2.415 173.012 175.328 0.166 0.000 1.221 34 H CA -2.936 53.180 56.048 0.113 0.000 1.121 34 H CB 1.777 31.616 29.762 0.129 0.000 1.854 34 H HN -0.151 7.766 8.280 -0.606 0.000 0.551 35 c N 1.714 120.434 118.600 0.200 0.000 2.239 35 c HA 0.291 5.080 4.570 0.169 -0.118 0.325 35 c C -1.304 172.914 174.090 0.213 0.000 1.231 35 c CA -0.882 55.554 56.329 0.180 0.000 1.652 35 c CB -1.065 41.541 42.510 0.160 0.000 2.284 35 c HN 0.014 8.639 8.230 0.223 -0.260 0.499 36 Y N 8.595 128.991 120.300 0.160 0.000 2.328 36 Y HA 0.073 4.706 4.550 0.139 0.000 0.336 36 Y C -0.980 174.995 175.900 0.125 0.000 0.960 36 Y CA -0.810 57.387 58.100 0.162 0.000 1.134 36 Y CB 2.580 41.164 38.460 0.207 0.000 1.166 36 Y HN 0.631 9.132 8.280 0.368 0.000 0.464 37 A N 8.011 130.957 122.820 0.211 0.000 2.739 37 A HA -0.366 4.009 4.320 0.092 0.000 0.296 37 A C -0.563 177.093 177.584 0.120 0.000 1.488 37 A CA 0.958 53.098 52.037 0.171 0.000 0.746 37 A CB -1.588 17.569 19.000 0.261 0.000 1.047 37 A HN 0.879 8.998 8.150 -0.051 0.000 0.477 38 M N -10.322 109.338 119.600 0.101 0.000 2.835 38 M HA -0.587 4.113 4.480 0.084 -0.170 0.177 38 M C -0.787 175.587 176.300 0.122 0.000 0.640 38 M CA 1.552 56.905 55.300 0.090 0.000 0.635 38 M CB -2.134 30.497 32.600 0.053 0.000 2.307 38 M HN 0.149 8.489 8.290 0.083 0.000 0.400 39 S N -2.167 113.639 115.700 0.176 0.000 2.473 39 S HA 0.398 5.110 4.470 0.170 -0.141 0.307 39 S C -1.291 173.505 174.600 0.325 0.000 1.094 39 S CA -0.751 57.578 58.200 0.216 0.000 1.070 39 S CB 2.898 66.169 63.200 0.118 0.000 1.019 39 S HN -0.431 7.798 8.310 0.211 0.208 0.480 40 c N 5.828 124.593 118.600 0.275 0.000 2.601 40 c HA 0.212 4.985 4.570 0.108 -0.138 0.409 40 c C -1.533 172.636 174.090 0.133 0.000 1.293 40 c CA 0.398 56.819 56.329 0.154 0.000 2.101 40 c CB 0.065 42.617 42.510 0.070 0.000 2.639 40 c HN 0.269 8.644 8.230 0.242 0.000 0.592 41 Y N 7.662 127.757 120.300 -0.342 0.000 2.361 41 Y HA 0.500 4.842 4.550 -0.613 -0.160 0.328 41 Y C -2.197 173.377 175.900 -0.543 0.000 1.044 41 Y CA -0.995 56.719 58.100 -0.642 0.000 1.085 41 Y CB 3.409 41.307 38.460 -0.936 0.000 1.194 41 Y HN -0.109 8.033 8.280 -0.230 0.000 0.438 42 c N 7.844 126.006 118.600 -0.730 0.000 2.355 42 c HA 0.667 5.285 4.570 -0.162 -0.146 0.332 42 c C -1.535 172.325 174.090 -0.384 0.000 1.255 42 c CA -2.275 53.832 56.329 -0.370 0.000 1.792 42 c CB 2.192 44.529 42.510 -0.288 0.000 2.300 42 c HN 0.451 8.118 8.230 -0.938 0.000 0.515 43 E N 2.121 122.284 120.200 -0.063 0.000 2.073 43 E HA 0.073 4.510 4.350 -0.062 -0.124 0.269 43 E C 0.296 176.877 176.600 -0.032 0.000 0.917 43 E CA -0.773 55.626 56.400 -0.002 0.000 0.757 43 E CB 0.814 30.607 29.700 0.154 0.000 1.111 43 E HN 0.153 8.485 8.360 0.040 0.051 0.410 44 G N 6.206 114.967 108.800 -0.066 0.000 2.173 44 G HA2 -0.296 3.642 3.960 -0.035 0.000 0.142 44 G HA3 -0.296 3.643 3.960 -0.034 0.000 0.142 44 G C -0.980 173.879 174.900 -0.068 0.000 1.019 44 G CA -0.309 44.762 45.100 -0.048 0.000 0.699 44 G HN 0.545 8.896 8.290 -0.099 -0.120 0.495 45 L N 0.568 121.727 121.223 -0.106 0.000 2.483 45 L HA 0.043 4.489 4.340 -0.096 -0.163 0.277 45 L C -1.322 175.506 176.870 -0.070 0.000 1.248 45 L CA -0.586 54.193 54.840 -0.103 0.000 0.825 45 L CB -0.453 41.518 42.059 -0.147 0.000 1.096 45 L HN -0.179 7.967 8.230 -0.140 0.000 0.512 46 P HA 0.093 4.491 4.420 -0.037 0.000 0.275 46 P C 0.594 177.870 177.300 -0.040 0.000 1.227 46 P CA -0.980 62.095 63.100 -0.043 0.000 0.781 46 P CB 0.976 32.654 31.700 -0.037 0.000 0.906 47 E N 1.538 121.720 120.200 -0.030 0.000 2.284 47 E HA -0.424 3.910 4.350 -0.026 0.000 0.200 47 E C 0.464 177.050 176.600 -0.023 0.000 1.008 47 E CA 3.143 59.528 56.400 -0.025 0.000 0.829 47 E CB -0.135 29.555 29.700 -0.018 0.000 0.744 47 E HN 0.654 8.998 8.360 -0.027 0.000 0.491 48 N N -3.806 114.879 118.700 -0.024 0.000 2.273 48 N HA 0.005 4.735 4.740 -0.017 0.000 0.231 48 N C -0.812 174.682 175.510 -0.026 0.000 1.134 48 N CA -0.827 52.210 53.050 -0.021 0.000 0.856 48 N CB -0.297 38.179 38.487 -0.017 0.000 1.068 48 N HN -0.153 8.153 8.380 -0.026 0.058 0.510 49 A N 2.223 125.020 122.820 -0.037 0.000 2.448 49 A HA -0.068 4.226 4.320 -0.043 0.000 0.239 49 A C -1.174 176.389 177.584 -0.035 0.000 1.080 49 A CA 0.441 52.450 52.037 -0.046 0.000 0.779 49 A CB 0.869 19.826 19.000 -0.071 0.000 1.026 49 A HN 0.247 8.199 8.150 -0.040 0.174 0.499 50 K N 2.754 123.135 120.400 -0.032 0.000 2.319 50 K HA 0.276 4.589 4.320 -0.012 0.000 0.237 50 K C -1.303 175.290 176.600 -0.013 0.000 1.113 50 K CA -1.704 54.573 56.287 -0.017 0.000 1.072 50 K CB -0.643 31.850 32.500 -0.011 0.000 1.734 50 K HN 0.207 8.434 8.250 -0.038 0.000 0.429 51 V N -0.503 119.404 119.914 -0.012 0.000 3.103 51 V HA 0.920 5.124 4.120 0.023 -0.070 0.318 51 V C -0.988 175.135 176.094 0.049 0.000 1.114 51 V CA -2.823 59.484 62.300 0.011 0.000 1.020 51 V CB 2.802 34.601 31.823 -0.041 0.000 1.085 51 V HN -0.510 7.670 8.190 -0.017 0.000 0.446 52 S N 0.461 116.222 115.700 0.100 0.000 2.707 52 S HA 0.218 4.722 4.470 0.057 0.000 0.276 52 S C -0.163 174.513 174.600 0.125 0.000 1.179 52 S CA -0.515 57.739 58.200 0.091 0.000 0.992 52 S CB 2.054 65.299 63.200 0.075 0.000 1.030 52 S HN 0.583 8.887 8.310 0.147 0.094 0.554 53 D N -1.783 118.670 120.400 0.088 0.000 2.623 53 D HA 0.223 4.947 4.640 0.140 0.000 0.252 53 D C -1.371 174.975 176.300 0.076 0.000 1.294 53 D CA -0.234 53.824 54.000 0.098 0.000 0.824 53 D CB -0.301 40.534 40.800 0.059 0.000 1.070 53 D HN 0.405 8.810 8.370 0.057 0.000 0.487 54 S N -1.387 114.342 115.700 0.049 0.000 2.643 54 S HA 0.103 4.574 4.470 0.001 0.000 0.270 54 S C -0.356 174.161 174.600 -0.138 0.000 1.166 54 S CA -1.257 56.932 58.200 -0.018 0.000 0.815 54 S CB 2.484 65.673 63.200 -0.020 0.000 1.139 54 S HN -0.948 7.332 8.310 0.059 0.065 0.472 55 A N 0.344 123.066 122.820 -0.164 0.000 2.327 55 A HA 0.261 4.269 4.320 -0.520 0.000 0.228 55 A C -0.862 176.610 177.584 -0.186 0.000 1.275 55 A CA 0.166 52.038 52.037 -0.275 0.000 0.875 55 A CB -0.275 18.617 19.000 -0.181 0.000 0.925 55 A HN 0.450 8.540 8.150 -0.100 0.000 0.493 56 T N -3.098 111.380 114.554 -0.127 0.000 2.982 56 T HA 0.189 4.491 4.350 -0.081 0.000 0.321 56 T C -2.191 172.478 174.700 -0.052 0.000 1.229 56 T CA -0.846 61.207 62.100 -0.078 0.000 1.044 56 T CB 2.993 71.830 68.868 -0.052 0.000 1.184 56 T HN -0.685 7.382 8.240 -0.113 0.105 0.477 57 N N 2.549 121.227 118.700 -0.037 0.000 2.815 57 N HA 0.162 4.893 4.740 -0.016 0.000 0.315 57 N C 0.039 175.543 175.510 -0.011 0.000 1.320 57 N CA -1.397 51.642 53.050 -0.018 0.000 0.846 57 N CB 1.960 40.440 38.487 -0.011 0.000 1.344 57 N HN -0.178 8.180 8.380 -0.037 0.000 0.593 58 I N -0.006 120.562 120.570 -0.005 0.000 2.682 58 I HA 0.114 4.281 4.170 -0.005 0.000 0.302 58 I C -0.220 175.897 176.117 -0.000 0.000 1.180 58 I CA -1.656 59.642 61.300 -0.003 0.000 1.146 58 I CB -2.707 35.292 38.000 -0.001 0.000 1.756 58 I HN 0.179 8.388 8.210 -0.002 0.000 0.559 59 c N 1.752 120.351 118.600 -0.001 0.000 2.553 59 c HA 0.180 4.752 4.570 0.004 0.000 0.345 59 c C 1.436 175.526 174.090 0.001 0.000 1.369 59 c CA 0.132 56.462 56.329 0.002 0.000 2.447 59 c CB 0.993 43.504 42.510 0.003 0.000 2.358 59 c HN 0.025 8.352 8.230 -0.003 -0.099 0.676 60 G N 0.000 108.801 108.800 0.002 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 60 G CA 0.000 45.101 45.100 0.001 0.000 0.502 60 G HN 0.000 8.292 8.290 0.003 0.000 0.925