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 1mm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSDHHME FCRVCKDGGE LLCCDTCPSS YHIHCLRPAL YEVPDGEWQC DATA SEQUENCE PRCTCPALKG K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 P HA -0.013 4.420 4.420 0.022 0.000 0.208 2 P C 0.488 177.807 177.300 0.032 0.000 1.203 2 P CA 0.582 63.697 63.100 0.026 0.000 0.920 2 P CB 0.382 32.097 31.700 0.025 0.000 0.769 3 L N 0.320 121.566 121.223 0.038 0.000 2.391 3 L HA -0.071 4.296 4.340 0.044 0.000 0.249 3 L C -0.094 176.813 176.870 0.061 0.000 1.308 3 L CA -0.543 54.325 54.840 0.048 0.000 1.209 3 L CB -1.730 40.360 42.059 0.051 0.000 1.401 3 L HN -0.080 8.173 8.230 0.037 0.000 0.416 4 G N 2.987 111.821 108.800 0.056 0.000 2.527 4 G HA2 -0.414 3.577 3.960 0.052 0.000 0.268 4 G HA3 -0.414 3.603 3.960 0.095 0.000 0.268 4 G C -0.164 174.770 174.900 0.058 0.000 1.175 4 G CA 0.434 45.573 45.100 0.066 0.000 0.962 4 G HN -0.238 8.031 8.290 0.045 0.048 0.560 5 S N 1.966 117.712 115.700 0.077 0.000 2.535 5 S HA 0.020 4.519 4.470 0.049 0.000 0.214 5 S C 0.829 175.489 174.600 0.099 0.000 0.980 5 S CA -0.184 58.059 58.200 0.071 0.000 0.907 5 S CB 1.089 64.321 63.200 0.053 0.000 0.790 5 S HN 0.255 8.632 8.310 0.111 0.000 0.510 6 D N 1.958 122.414 120.400 0.094 0.000 3.821 6 D HA -0.457 4.209 4.640 0.043 0.000 0.204 6 D C -0.485 175.840 176.300 0.041 0.000 1.303 6 D CA 3.185 57.221 54.000 0.060 0.000 2.340 6 D CB -1.231 39.601 40.800 0.054 0.000 1.233 6 D HN -0.257 8.116 8.370 0.100 0.056 0.420 7 H N 3.221 122.311 119.070 0.034 0.000 2.966 7 H HA -0.042 4.509 4.556 -0.008 0.000 0.217 7 H C -1.677 173.704 175.328 0.089 0.000 1.906 7 H CA 0.518 56.583 56.048 0.028 0.000 1.351 7 H CB -0.848 28.932 29.762 0.029 0.000 1.722 7 H HN -0.160 8.157 8.280 0.202 0.085 0.562 8 H N 3.341 122.415 119.070 0.007 0.000 3.343 8 H HA 0.113 4.855 4.556 0.016 -0.176 0.330 8 H C -2.454 172.821 175.328 -0.089 0.000 1.405 8 H CA -0.241 55.803 56.048 -0.006 0.000 1.622 8 H CB 1.228 31.008 29.762 0.030 0.000 2.184 8 H HN -0.045 8.165 8.280 0.002 0.071 0.433 9 M N 3.682 122.962 119.600 -0.533 0.000 2.365 9 M HA 0.437 4.649 4.480 -0.448 0.000 0.288 9 M C -1.872 174.148 176.300 -0.467 0.000 1.152 9 M CA -0.480 54.471 55.300 -0.580 0.000 0.948 9 M CB 3.430 35.430 32.600 -0.999 0.000 1.729 9 M HN 0.613 8.655 8.290 -0.413 0.000 0.487 10 E N -0.025 120.046 120.200 -0.215 0.000 2.335 10 E HA 0.021 4.282 4.350 -0.147 0.000 0.191 10 E C -1.997 174.624 176.600 0.035 0.000 1.077 10 E CA 0.454 56.803 56.400 -0.086 0.000 1.010 10 E CB -1.436 28.253 29.700 -0.018 0.000 1.141 10 E HN 0.366 8.685 8.360 -0.068 0.000 0.452 11 F N -7.335 112.501 119.950 -0.190 0.000 2.745 11 F HA 0.314 4.733 4.527 -0.180 0.000 0.316 11 F C -1.941 173.713 175.800 -0.242 0.000 1.155 11 F CA -2.715 55.174 58.000 -0.185 0.000 0.937 11 F CB 1.786 40.702 39.000 -0.140 0.000 1.361 11 F HN -1.041 6.814 8.300 -0.533 0.124 0.472 12 C N 1.965 121.226 119.300 -0.065 0.000 2.648 12 C HA 0.424 4.963 4.460 -0.462 -0.356 0.419 12 C C 1.386 176.235 174.990 -0.235 0.000 1.352 12 C CA 0.624 59.519 59.018 -0.204 0.000 1.816 12 C CB 1.884 29.643 27.740 0.031 0.000 2.598 12 C HN 0.395 8.793 8.230 0.141 -0.083 0.598 13 R N 5.275 125.528 120.500 -0.411 0.000 2.091 13 R HA -0.324 3.789 4.340 -0.378 0.000 0.238 13 R C 1.010 177.300 176.300 -0.016 0.000 1.136 13 R CA 3.970 59.918 56.100 -0.254 0.000 0.959 13 R CB 0.122 30.324 30.300 -0.164 0.000 0.856 13 R HN 0.239 8.100 8.270 -0.682 0.000 0.437 14 V N -3.789 116.166 119.914 0.068 0.000 2.490 14 V HA -0.073 4.094 4.120 0.078 0.000 0.238 14 V C 0.644 176.802 176.094 0.106 0.000 1.056 14 V CA 1.739 64.097 62.300 0.096 0.000 1.075 14 V CB 0.187 32.076 31.823 0.110 0.000 0.746 14 V HN -0.159 8.078 8.190 0.093 0.009 0.479 15 C N -2.570 116.809 119.300 0.132 0.000 2.480 15 C HA 0.301 4.826 4.460 0.108 0.000 0.317 15 C C -0.560 174.529 174.990 0.164 0.000 1.300 15 C CA -2.484 56.623 59.018 0.149 0.000 1.706 15 C CB -1.839 26.014 27.740 0.189 0.000 1.840 15 C HN -0.178 8.141 8.230 0.149 0.000 0.596 16 K N -0.541 119.975 120.400 0.192 0.000 4.116 16 K HA -0.432 4.322 4.320 0.530 -0.117 0.277 16 K C -1.333 175.336 176.600 0.115 0.000 0.835 16 K CA 0.931 57.351 56.287 0.222 0.000 0.740 16 K CB -2.365 30.173 32.500 0.063 0.000 1.714 16 K HN -0.243 8.013 8.250 0.191 0.108 0.433 17 D N -1.707 118.790 120.400 0.163 0.000 2.398 17 D HA -0.073 4.557 4.640 -0.015 0.000 0.264 17 D C 0.274 176.576 176.300 0.005 0.000 1.263 17 D CA 1.052 55.063 54.000 0.019 0.000 1.037 17 D CB 1.310 42.050 40.800 -0.100 0.000 1.101 17 D HN -0.622 7.983 8.370 0.241 -0.091 0.551 18 G N -1.731 107.046 108.800 -0.039 0.000 3.755 18 G HA2 0.089 4.039 3.960 -0.017 0.000 0.180 18 G HA3 0.089 4.005 3.960 -0.073 0.000 0.180 18 G C -0.635 174.237 174.900 -0.047 0.000 1.374 18 G CA 0.600 45.673 45.100 -0.045 0.000 0.860 18 G HN 0.436 8.682 8.290 -0.073 0.000 0.743 19 G N 0.836 109.598 108.800 -0.062 0.000 2.568 19 G HA2 0.031 3.964 3.960 -0.046 0.000 0.212 19 G HA3 0.031 3.958 3.960 -0.055 0.000 0.212 19 G C -0.479 174.380 174.900 -0.069 0.000 1.821 19 G CA -0.191 44.874 45.100 -0.057 0.000 0.904 19 G HN -0.041 8.205 8.290 -0.073 0.000 0.566 20 E N 1.494 121.642 120.200 -0.086 0.000 2.366 20 E HA 0.003 4.309 4.350 -0.074 0.000 0.266 20 E C -1.193 175.324 176.600 -0.140 0.000 1.015 20 E CA 0.180 56.523 56.400 -0.096 0.000 0.906 20 E CB 0.086 29.733 29.700 -0.088 0.000 0.979 20 E HN 0.016 8.326 8.360 -0.083 0.000 0.443 21 L N 2.537 123.690 121.223 -0.117 0.000 2.445 21 L HA 0.296 4.634 4.340 -0.182 -0.107 0.262 21 L C -1.582 175.215 176.870 -0.121 0.000 0.974 21 L CA -1.575 53.185 54.840 -0.134 0.000 0.822 21 L CB 3.307 45.304 42.059 -0.103 0.000 1.339 21 L HN 0.160 8.336 8.230 -0.089 0.000 0.409 22 L N 3.046 124.172 121.223 -0.162 0.000 2.319 22 L HA 0.538 4.802 4.340 -0.128 0.000 0.281 22 L C -2.115 174.700 176.870 -0.090 0.000 1.005 22 L CA -0.783 53.933 54.840 -0.207 0.000 0.828 22 L CB 2.214 44.001 42.059 -0.455 0.000 1.227 22 L HN 1.027 9.050 8.230 -0.173 0.103 0.415 23 C N 5.206 124.560 119.300 0.091 0.000 2.486 23 C HA 0.748 5.540 4.460 0.383 -0.102 0.348 23 C C -0.129 175.136 174.990 0.459 0.000 1.203 23 C CA -1.432 57.753 59.018 0.278 0.000 1.911 23 C CB 3.258 31.075 27.740 0.127 0.000 2.340 23 C HN 0.153 8.415 8.230 0.052 0.000 0.511 24 C N 0.463 120.030 119.300 0.445 0.000 2.711 24 C HA 0.133 4.962 4.460 0.366 -0.150 0.306 24 C C 0.268 175.369 174.990 0.185 0.000 1.479 24 C CA -0.939 58.257 59.018 0.297 0.000 2.271 24 C CB 0.585 28.421 27.740 0.159 0.000 2.155 24 C HN -0.245 8.230 8.230 0.408 0.000 0.674 25 D N -0.441 120.027 120.400 0.113 0.000 2.462 25 D HA 0.114 4.808 4.640 0.089 0.000 0.221 25 D C 0.006 176.336 176.300 0.051 0.000 1.173 25 D CA 1.172 55.220 54.000 0.080 0.000 0.831 25 D CB 0.178 41.018 40.800 0.067 0.000 1.001 25 D HN 0.409 8.826 8.370 0.078 0.000 0.499 26 T N -4.224 110.361 114.554 0.052 0.000 3.358 26 T HA 0.135 4.497 4.350 0.019 0.000 0.263 26 T C -0.117 174.605 174.700 0.037 0.000 0.998 26 T CA 0.349 62.466 62.100 0.028 0.000 1.130 26 T CB 0.514 69.384 68.868 0.003 0.000 1.165 26 T HN 0.043 8.245 8.240 0.073 0.082 0.426 27 C N 2.838 122.179 119.300 0.069 0.000 2.486 27 C HA 0.523 5.012 4.460 0.050 0.000 0.348 27 C C -1.667 173.406 174.990 0.139 0.000 1.203 27 C CA -3.163 55.911 59.018 0.094 0.000 1.911 27 C CB -0.301 27.517 27.740 0.130 0.000 2.340 27 C HN -0.153 8.127 8.230 0.084 0.000 0.511 28 P HA 0.162 4.641 4.420 0.098 0.000 0.208 28 P C -2.146 175.171 177.300 0.028 0.000 1.837 28 P CA -0.205 62.972 63.100 0.129 0.000 0.953 28 P CB -1.729 30.125 31.700 0.256 0.000 1.870 29 S N 0.889 116.606 115.700 0.027 0.000 2.536 29 S HA 0.589 5.028 4.470 -0.299 -0.149 0.298 29 S C -1.216 173.284 174.600 -0.167 0.000 1.083 29 S CA -1.055 57.048 58.200 -0.161 0.000 0.995 29 S CB 4.122 67.236 63.200 -0.144 0.000 1.058 29 S HN -0.498 7.809 8.310 0.115 0.071 0.488 30 S N 1.187 116.632 115.700 -0.425 0.000 2.513 30 S HA 0.621 5.186 4.470 -0.044 -0.121 0.299 30 S C -1.440 172.851 174.600 -0.515 0.000 1.087 30 S CA -0.962 57.067 58.200 -0.285 0.000 1.012 30 S CB 2.556 65.637 63.200 -0.199 0.000 1.044 30 S HN -0.049 7.908 8.310 -0.589 0.000 0.485 31 Y N 0.041 120.311 120.300 -0.049 0.000 2.805 31 Y HA 0.633 5.178 4.550 -0.009 0.000 0.323 31 Y C 0.535 176.338 175.900 -0.162 0.000 1.279 31 Y CA -0.983 57.091 58.100 -0.043 0.000 1.103 31 Y CB 3.567 42.092 38.460 0.109 0.000 1.324 31 Y HN 0.973 9.151 8.280 0.046 0.129 0.498 32 H N 0.567 119.640 119.070 0.004 0.000 3.399 32 H HA 0.040 4.539 4.556 -0.094 0.000 0.163 32 H C 0.541 175.760 175.328 -0.182 0.000 1.476 32 H CA 1.970 57.956 56.048 -0.103 0.000 1.604 32 H CB 1.475 31.125 29.762 -0.187 0.000 1.259 32 H HN 0.706 9.202 8.280 0.360 0.000 0.784 33 I N -7.622 113.025 120.570 0.130 0.000 4.310 33 I HA 0.394 4.425 4.170 -0.232 0.000 0.328 33 I C -1.227 175.049 176.117 0.265 0.000 1.406 33 I CA -0.862 60.467 61.300 0.048 0.000 1.174 33 I CB 0.848 38.883 38.000 0.058 0.000 1.279 33 I HN -0.196 8.185 8.210 0.284 0.000 0.471 34 H N -4.804 114.335 119.070 0.116 0.000 3.234 34 H HA 0.382 5.029 4.556 0.151 0.000 0.253 34 H C -0.649 174.731 175.328 0.087 0.000 1.171 34 H CA -0.188 55.932 56.048 0.119 0.000 0.990 34 H CB -0.266 29.575 29.762 0.131 0.000 2.344 34 H HN -0.182 8.058 8.280 -0.067 0.000 0.713 35 C N -0.583 118.665 119.300 -0.087 0.000 2.468 35 C HA 0.054 4.437 4.460 -0.128 0.000 0.277 35 C C 0.478 175.485 174.990 0.029 0.000 1.400 35 C CA -0.685 58.320 59.018 -0.022 0.000 1.770 35 C CB -1.041 26.831 27.740 0.220 0.000 1.905 35 C HN 0.023 8.250 8.230 -0.004 0.000 0.519 36 L N -4.188 117.039 121.223 0.006 0.000 2.376 36 L HA 0.228 4.554 4.340 -0.025 0.000 0.267 36 L C 0.006 176.889 176.870 0.022 0.000 1.035 36 L CA -2.042 52.782 54.840 -0.026 0.000 0.800 36 L CB 0.850 42.838 42.059 -0.119 0.000 1.290 36 L HN -0.967 7.243 8.230 0.039 0.043 0.462 37 R N -1.339 119.163 120.500 0.003 0.000 2.070 37 R HA -0.143 4.213 4.340 0.028 0.000 0.233 37 R C -0.677 175.635 176.300 0.020 0.000 1.137 37 R CA 3.810 59.919 56.100 0.014 0.000 0.945 37 R CB -1.343 28.956 30.300 -0.002 0.000 0.845 37 R HN 0.441 8.700 8.270 -0.018 0.000 0.430 38 P HA -0.011 4.416 4.420 0.011 0.000 0.235 38 P C -1.987 175.361 177.300 0.079 0.000 1.765 38 P CA -1.105 62.005 63.100 0.018 0.000 1.034 38 P CB -1.760 29.928 31.700 -0.020 0.000 1.984 39 A N 0.739 123.617 122.820 0.097 0.000 2.340 39 A HA -0.015 4.443 4.320 0.229 0.000 0.268 39 A C -0.671 177.018 177.584 0.175 0.000 1.100 39 A CA -0.618 51.528 52.037 0.181 0.000 0.803 39 A CB 1.222 20.351 19.000 0.215 0.000 1.043 39 A HN -0.028 8.103 8.150 0.065 0.058 0.488 40 L N 0.462 121.841 121.223 0.260 0.000 2.333 40 L HA 0.162 4.593 4.340 0.152 0.000 0.269 40 L C -1.210 175.879 176.870 0.365 0.000 1.010 40 L CA -0.368 54.611 54.840 0.232 0.000 0.818 40 L CB 2.425 44.613 42.059 0.214 0.000 1.306 40 L HN 0.431 8.747 8.230 0.319 0.105 0.430 41 Y N -2.419 117.888 120.300 0.011 0.000 2.444 41 Y HA 0.036 4.536 4.550 -0.082 0.000 0.249 41 Y C -0.204 175.686 175.900 -0.016 0.000 1.134 41 Y CA -0.637 57.440 58.100 -0.038 0.000 1.261 41 Y CB 1.093 39.521 38.460 -0.053 0.000 1.143 41 Y HN 0.124 8.552 8.280 0.245 0.000 0.523 42 E N -1.566 118.729 120.200 0.157 0.000 2.212 42 E HA 0.047 4.436 4.350 0.065 0.000 0.270 42 E C -1.755 174.881 176.600 0.060 0.000 0.956 42 E CA -1.236 55.215 56.400 0.086 0.000 0.825 42 E CB 1.462 31.209 29.700 0.079 0.000 1.167 42 E HN -0.509 7.901 8.360 0.177 0.055 0.400 43 V N -0.217 119.714 119.914 0.028 0.000 2.408 43 V HA 0.233 4.338 4.120 -0.026 0.000 0.267 43 V C -1.231 174.870 176.094 0.011 0.000 1.047 43 V CA -4.066 58.232 62.300 -0.003 0.000 0.937 43 V CB -0.534 31.279 31.823 -0.016 0.000 0.999 43 V HN 0.149 8.354 8.190 0.025 0.000 0.472 44 P HA 0.079 4.548 4.420 0.082 0.000 0.271 44 P C -0.914 176.416 177.300 0.049 0.000 1.380 44 P CA -0.185 62.954 63.100 0.065 0.000 0.992 44 P CB -0.292 31.495 31.700 0.145 0.000 1.230 45 D N 4.959 125.386 120.400 0.044 0.000 2.312 45 D HA -0.177 4.476 4.640 0.022 0.000 0.211 45 D C 0.354 176.683 176.300 0.047 0.000 0.964 45 D CA 0.813 54.834 54.000 0.034 0.000 0.877 45 D CB 0.324 41.140 40.800 0.027 0.000 0.924 45 D HN 0.055 8.452 8.370 0.045 0.000 0.515 46 G N -0.140 108.699 108.800 0.065 0.000 2.593 46 G HA2 -0.124 3.869 3.960 0.055 0.000 0.212 46 G HA3 -0.124 3.874 3.960 0.064 0.000 0.212 46 G C -0.566 174.392 174.900 0.095 0.000 1.934 46 G CA 0.299 45.440 45.100 0.068 0.000 0.861 46 G HN -0.151 8.141 8.290 0.072 0.041 0.629 47 E N -1.427 118.842 120.200 0.116 0.000 2.264 47 E HA 0.154 4.594 4.350 0.151 0.000 0.260 47 E C -1.818 174.937 176.600 0.259 0.000 0.961 47 E CA -0.337 56.152 56.400 0.148 0.000 0.834 47 E CB 2.295 32.049 29.700 0.091 0.000 1.230 47 E HN -0.507 7.915 8.360 0.103 0.000 0.412 48 W N 1.246 122.560 121.300 0.024 0.000 3.901 48 W HA 0.045 4.715 4.660 0.017 0.000 0.274 48 W C -2.257 174.276 176.519 0.024 0.000 1.278 48 W CA 0.145 57.504 57.345 0.024 0.000 1.235 48 W CB 1.251 30.732 29.460 0.034 0.000 1.261 48 W HN 0.018 8.339 8.180 0.235 0.000 0.546 49 Q N 3.440 122.703 119.800 -0.895 0.000 2.495 49 Q HA 0.288 4.239 4.340 -0.648 0.000 0.287 49 Q C -0.888 174.315 176.000 -1.329 0.000 1.078 49 Q CA -1.469 53.813 55.803 -0.869 0.000 0.793 49 Q CB 3.784 32.293 28.738 -0.383 0.000 1.459 49 Q HN 0.024 7.649 8.270 -1.075 0.000 0.422 50 C N 1.141 119.934 119.300 -0.846 0.000 2.649 50 C HA 0.239 4.173 4.460 -0.877 0.000 0.377 50 C C 0.661 175.404 174.990 -0.411 0.000 1.321 50 C CA -3.354 55.282 59.018 -0.636 0.000 2.368 50 C CB -1.922 25.669 27.740 -0.248 0.000 2.597 50 C HN 0.543 8.454 8.230 -0.532 0.000 0.678 51 P HA -0.177 4.134 4.420 -0.182 0.000 0.215 51 P C -0.467 176.762 177.300 -0.118 0.000 1.157 51 P CA 1.908 64.899 63.100 -0.182 0.000 0.859 51 P CB 0.610 32.228 31.700 -0.136 0.000 0.786 52 R N -7.286 113.165 120.500 -0.081 0.000 2.438 52 R HA 0.009 4.328 4.340 -0.034 0.000 0.265 52 R C -1.799 174.537 176.300 0.059 0.000 0.657 52 R CA -0.227 55.861 56.100 -0.020 0.000 0.893 52 R CB -0.576 29.720 30.300 -0.007 0.000 1.546 52 R HN -0.285 7.927 8.270 -0.097 0.000 0.518 53 C N -1.597 117.741 119.300 0.062 0.000 4.165 53 C HA -0.255 4.346 4.460 0.234 0.000 0.299 53 C C -1.311 173.769 174.990 0.151 0.000 1.445 53 C CA 0.694 59.831 59.018 0.198 0.000 2.029 53 C CB -2.596 25.378 27.740 0.389 0.000 1.288 53 C HN 0.274 8.484 8.230 -0.035 0.000 0.752 54 T N -3.207 111.400 114.554 0.088 0.000 2.647 54 T HA 0.084 4.462 4.350 0.047 0.000 0.302 54 T C -1.318 173.405 174.700 0.039 0.000 1.389 54 T CA -1.582 60.555 62.100 0.062 0.000 1.037 54 T CB 1.461 70.374 68.868 0.075 0.000 1.755 54 T HN -0.528 7.726 8.240 0.048 0.014 0.467 55 C N 2.425 121.744 119.300 0.031 0.000 2.601 55 C HA 0.196 4.671 4.460 0.025 0.000 0.405 55 C C -0.522 174.473 174.990 0.009 0.000 1.441 55 C CA -1.389 57.642 59.018 0.022 0.000 1.555 55 C CB -1.168 26.584 27.740 0.020 0.000 2.450 55 C HN 0.222 8.473 8.230 0.034 0.000 0.614 56 P HA 0.123 4.529 4.420 -0.024 0.000 0.226 56 P C -1.625 175.670 177.300 -0.009 0.000 1.758 56 P CA -0.355 62.736 63.100 -0.014 0.000 0.896 56 P CB -2.060 29.628 31.700 -0.020 0.000 1.784 57 A N -0.394 122.424 122.820 -0.004 0.000 2.169 57 A HA 0.108 4.426 4.320 -0.003 0.000 0.210 57 A C 0.126 177.706 177.584 -0.008 0.000 1.168 57 A CA 0.579 52.614 52.037 -0.003 0.000 0.813 57 A CB 0.578 19.579 19.000 0.002 0.000 0.861 57 A HN -0.093 7.955 8.150 -0.001 0.102 0.481 58 L N -2.219 118.997 121.223 -0.010 0.000 2.469 58 L HA 0.114 4.447 4.340 -0.011 0.000 0.253 58 L C -0.265 176.592 176.870 -0.022 0.000 1.143 58 L CA -0.995 53.837 54.840 -0.014 0.000 0.804 58 L CB 0.522 42.574 42.059 -0.012 0.000 1.214 58 L HN -0.753 7.436 8.230 -0.010 0.035 0.476 59 K N 0.200 120.586 120.400 -0.024 0.000 2.310 59 K HA -0.018 4.284 4.320 -0.031 0.000 0.290 59 K C -0.045 176.530 176.600 -0.041 0.000 1.077 59 K CA -0.079 56.190 56.287 -0.030 0.000 0.922 59 K CB 0.186 32.670 32.500 -0.025 0.000 1.057 59 K HN 0.043 8.281 8.250 -0.020 0.000 0.479 60 G N 4.263 113.030 108.800 -0.054 0.000 2.492 60 G HA2 -0.075 3.926 3.960 -0.072 0.000 0.214 60 G HA3 -0.075 3.859 3.960 -0.096 -0.032 0.214 60 G C -1.097 173.756 174.900 -0.077 0.000 1.147 60 G CA 0.523 45.577 45.100 -0.076 0.000 0.809 60 G HN 0.616 8.874 8.290 -0.052 0.000 0.533 61 K N 0.000 120.361 120.400 -0.064 0.000 2.780 61 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 61 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 61 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 61 K HN 0.000 8.216 8.250 -0.057 0.000 0.543