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 1mm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSDHHME FCRVCKDGGE LLCCDTCPSS YHIHCLNPPL PEIPNGEWLC 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 P HA 0.041 4.467 4.420 0.010 0.000 0.268 2 P C -0.340 176.966 177.300 0.009 0.000 1.204 2 P CA 0.329 63.434 63.100 0.009 0.000 0.768 2 P CB 0.621 32.326 31.700 0.007 0.000 0.842 3 L N -2.134 119.095 121.223 0.010 0.000 4.232 3 L HA -0.307 4.040 4.340 0.012 0.000 0.415 3 L C -0.645 176.231 176.870 0.011 0.000 1.168 3 L CA 0.771 55.617 54.840 0.010 0.000 0.966 3 L CB -1.551 40.513 42.059 0.008 0.000 2.052 3 L HN 0.401 8.638 8.230 0.011 0.000 0.887 4 G N -3.184 105.623 108.800 0.012 0.000 3.627 4 G HA2 0.096 4.064 3.960 0.013 0.000 0.295 4 G HA3 0.096 4.063 3.960 0.011 0.000 0.295 4 G C -0.206 174.701 174.900 0.012 0.000 2.784 4 G CA 0.433 45.541 45.100 0.012 0.000 0.644 4 G HN -0.642 7.615 8.290 0.012 0.040 0.341 5 S N 0.877 116.584 115.700 0.012 0.000 2.345 5 S HA -0.232 4.245 4.470 0.011 0.000 0.219 5 S C -0.041 174.557 174.600 -0.005 0.000 1.031 5 S CA 1.639 59.845 58.200 0.009 0.000 0.984 5 S CB 0.454 63.665 63.200 0.018 0.000 0.874 5 S HN 0.053 8.372 8.310 0.014 0.000 0.451 6 D N -2.672 117.718 120.400 -0.016 0.000 3.010 6 D HA 0.019 4.653 4.640 -0.009 0.000 0.353 6 D C -1.877 174.401 176.300 -0.036 0.000 1.415 6 D CA -0.087 53.884 54.000 -0.048 0.000 0.864 6 D CB 1.198 41.920 40.800 -0.130 0.000 1.445 6 D HN -0.612 7.754 8.370 -0.007 0.000 0.516 7 H N -0.535 118.487 119.070 -0.080 0.000 2.544 7 H HA 0.376 4.867 4.556 -0.108 0.000 0.342 7 H C 0.137 175.411 175.328 -0.091 0.000 1.185 7 H CA -0.521 55.441 56.048 -0.143 0.000 1.264 7 H CB 1.452 31.054 29.762 -0.266 0.000 1.607 7 H HN 0.146 8.193 8.280 -0.388 0.000 0.550 8 H N -3.064 116.043 119.070 0.061 0.000 1.452 8 H HA -0.430 4.113 4.556 -0.021 0.000 0.090 8 H C -0.342 174.897 175.328 -0.149 0.000 0.642 8 H CA 1.153 57.176 56.048 -0.042 0.000 1.901 8 H CB -0.406 29.331 29.762 -0.041 0.000 2.257 8 H HN 0.201 8.522 8.280 0.068 0.000 0.961 9 M N 3.440 122.992 119.600 -0.080 0.000 2.180 9 M HA 0.076 4.379 4.480 -0.296 0.000 0.358 9 M C 0.445 176.575 176.300 -0.283 0.000 1.233 9 M CA 0.082 55.201 55.300 -0.302 0.000 1.114 9 M CB 0.662 32.973 32.600 -0.482 0.000 1.594 9 M HN -0.146 8.124 8.290 -0.033 0.000 0.467 10 E N 1.599 121.652 120.200 -0.245 0.000 2.418 10 E HA -0.241 4.061 4.350 -0.081 0.000 0.197 10 E C -0.932 175.690 176.600 0.036 0.000 1.026 10 E CA 1.501 57.863 56.400 -0.064 0.000 0.862 10 E CB 0.053 29.791 29.700 0.062 0.000 0.799 10 E HN 0.511 8.710 8.360 -0.269 0.000 0.518 11 F N -6.380 113.562 119.950 -0.013 0.000 2.691 11 F HA 0.302 4.826 4.527 -0.004 0.000 0.334 11 F C -1.700 174.104 175.800 0.008 0.000 1.107 11 F CA -3.097 54.905 58.000 0.003 0.000 0.991 11 F CB 1.856 40.872 39.000 0.025 0.000 1.400 11 F HN -0.807 7.003 8.300 -0.718 0.059 0.503 12 C N 1.137 120.615 119.300 0.296 0.000 2.576 12 C HA 0.003 4.781 4.460 0.093 -0.262 0.401 12 C C 1.441 176.652 174.990 0.369 0.000 1.314 12 C CA -0.319 58.842 59.018 0.238 0.000 1.855 12 C CB 2.557 30.473 27.740 0.294 0.000 2.537 12 C HN -0.063 8.284 8.230 0.395 0.120 0.578 13 R N 7.985 128.638 120.500 0.255 0.000 2.237 13 R HA -0.233 4.294 4.340 0.312 0.000 0.219 13 R C -0.408 176.079 176.300 0.312 0.000 1.080 13 R CA 2.763 59.038 56.100 0.293 0.000 0.995 13 R CB 0.054 30.518 30.300 0.272 0.000 0.875 13 R HN 0.149 8.539 8.270 0.200 0.000 0.462 14 V N -4.424 115.671 119.914 0.300 0.000 2.484 14 V HA -0.077 4.125 4.120 0.137 0.000 0.236 14 V C 0.010 176.203 176.094 0.165 0.000 1.062 14 V CA 3.213 65.620 62.300 0.179 0.000 1.081 14 V CB 1.056 32.938 31.823 0.099 0.000 0.751 14 V HN -0.017 8.339 8.190 0.365 0.053 0.484 15 C N -5.928 113.498 119.300 0.209 0.000 2.926 15 C HA 0.252 4.770 4.460 0.096 0.000 0.272 15 C C 0.504 175.594 174.990 0.166 0.000 1.249 15 C CA -1.509 57.605 59.018 0.159 0.000 1.691 15 C CB -0.327 27.514 27.740 0.167 0.000 1.983 15 C HN -0.445 7.949 8.230 0.272 0.000 0.615 16 K N -1.985 118.563 120.400 0.248 0.000 3.529 16 K HA -0.393 4.380 4.320 0.478 -0.167 0.313 16 K C -1.540 175.190 176.600 0.217 0.000 1.316 16 K CA 1.392 57.813 56.287 0.223 0.000 0.988 16 K CB -1.871 30.613 32.500 -0.026 0.000 1.252 16 K HN -0.091 8.204 8.250 0.313 0.143 0.438 17 D N -0.601 119.952 120.400 0.256 0.000 2.308 17 D HA 0.003 4.748 4.640 0.174 0.000 0.251 17 D C 0.257 176.705 176.300 0.245 0.000 1.127 17 D CA 0.679 54.830 54.000 0.252 0.000 0.876 17 D CB 1.322 42.311 40.800 0.315 0.000 1.176 17 D HN -0.667 7.790 8.370 0.288 0.086 0.446 18 G N 4.024 112.929 108.800 0.174 0.000 3.936 18 G HA2 0.239 4.240 3.960 0.068 0.000 0.296 18 G HA3 0.239 4.371 3.960 0.116 -0.103 0.296 18 G C -0.777 174.162 174.900 0.065 0.000 1.121 18 G CA -0.969 44.195 45.100 0.106 0.000 0.899 18 G HN 0.335 8.717 8.290 0.153 0.000 0.542 19 G N 1.371 110.238 108.800 0.110 0.000 2.558 19 G HA2 -0.015 3.981 3.960 0.060 0.000 0.218 19 G HA3 -0.015 4.056 3.960 0.133 -0.031 0.218 19 G C -0.259 174.676 174.900 0.058 0.000 1.567 19 G CA 0.085 45.243 45.100 0.096 0.000 0.950 19 G HN 0.095 8.807 8.290 0.189 -0.309 0.517 20 E N 3.754 124.037 120.200 0.140 0.000 2.148 20 E HA 0.065 4.414 4.350 -0.002 0.000 0.308 20 E C -1.252 175.240 176.600 -0.180 0.000 1.278 20 E CA -1.594 54.832 56.400 0.043 0.000 1.368 20 E CB -0.879 28.894 29.700 0.121 0.000 1.229 20 E HN 0.083 8.630 8.360 0.313 0.000 0.494 21 L N 1.588 122.683 121.223 -0.214 0.000 2.369 21 L HA 0.045 4.220 4.340 -0.541 -0.159 0.279 21 L C -0.282 176.458 176.870 -0.217 0.000 1.108 21 L CA -0.586 54.070 54.840 -0.306 0.000 0.852 21 L CB 0.564 42.498 42.059 -0.208 0.000 1.169 21 L HN -0.166 7.933 8.230 -0.123 0.057 0.452 22 L N 6.469 127.539 121.223 -0.254 0.000 2.288 22 L HA 0.257 4.497 4.340 -0.167 0.000 0.283 22 L C -1.470 175.432 176.870 0.054 0.000 1.072 22 L CA -1.086 53.618 54.840 -0.226 0.000 0.862 22 L CB 0.183 41.913 42.059 -0.549 0.000 1.245 22 L HN 0.844 8.757 8.230 -0.345 0.110 0.432 23 C N 2.516 121.942 119.300 0.210 0.000 2.358 23 C HA 0.402 5.136 4.460 0.169 -0.173 0.342 23 C C -0.290 174.976 174.990 0.460 0.000 1.234 23 C CA -2.050 57.142 59.018 0.291 0.000 1.969 23 C CB 1.569 29.463 27.740 0.256 0.000 2.346 23 C HN -0.194 8.124 8.230 0.147 0.000 0.525 24 C N 2.948 122.363 119.300 0.191 0.000 2.703 24 C HA -0.029 4.525 4.460 -0.186 -0.206 0.411 24 C C 1.247 176.312 174.990 0.126 0.000 1.290 24 C CA 0.800 59.795 59.018 -0.038 0.000 2.054 24 C CB 1.513 29.110 27.740 -0.238 0.000 2.732 24 C HN 0.221 8.468 8.230 0.028 0.000 0.650 25 D N 3.910 124.338 120.400 0.047 0.000 2.348 25 D HA -0.087 4.624 4.640 0.117 0.000 0.216 25 D C 0.145 176.487 176.300 0.069 0.000 0.970 25 D CA 2.268 56.311 54.000 0.072 0.000 0.889 25 D CB 0.138 40.948 40.800 0.017 0.000 0.912 25 D HN 0.283 8.613 8.370 -0.066 0.000 0.524 26 T N -2.472 112.100 114.554 0.030 0.000 3.182 26 T HA 0.149 4.526 4.350 0.045 0.000 0.244 26 T C -0.000 174.691 174.700 -0.015 0.000 0.981 26 T CA 0.396 62.505 62.100 0.015 0.000 1.182 26 T CB 2.305 71.146 68.868 -0.044 0.000 1.043 26 T HN -0.519 7.641 8.240 -0.028 0.064 0.424 27 C N 4.214 123.427 119.300 -0.145 0.000 2.459 27 C HA 0.329 4.656 4.460 -0.223 0.000 0.374 27 C C -0.274 174.308 174.990 -0.681 0.000 1.241 27 C CA -2.364 56.484 59.018 -0.283 0.000 2.352 27 C CB -0.431 27.179 27.740 -0.216 0.000 2.490 27 C HN -0.435 7.710 8.230 -0.141 0.000 0.583 28 P HA -0.067 3.076 4.420 -2.129 0.000 0.254 28 P C -1.234 175.712 177.300 -0.589 0.000 1.631 28 P CA -0.042 62.461 63.100 -0.995 0.000 0.861 28 P CB -1.627 29.806 31.700 -0.445 0.000 1.663 29 S N 2.332 117.690 115.700 -0.570 0.000 4.183 29 S HA -0.003 3.939 4.470 -0.880 0.000 0.195 29 S C -0.586 173.550 174.600 -0.773 0.000 1.421 29 S CA -0.455 57.272 58.200 -0.789 0.000 0.920 29 S CB -0.658 62.158 63.200 -0.640 0.000 1.525 29 S HN -0.027 7.823 8.310 -0.544 0.134 0.447 30 S N 6.994 122.370 115.700 -0.541 0.000 2.498 30 S HA -0.068 4.419 4.470 -0.169 -0.119 0.314 30 S C -1.173 173.294 174.600 -0.222 0.000 1.141 30 S CA 1.160 59.182 58.200 -0.297 0.000 1.087 30 S CB -0.601 62.461 63.200 -0.230 0.000 1.178 30 S HN -0.125 7.834 8.310 -0.496 0.054 0.533 31 Y N 5.353 125.642 120.300 -0.017 0.000 3.203 31 Y HA 0.478 5.038 4.550 0.015 0.000 0.326 31 Y C 0.033 175.814 175.900 -0.199 0.000 1.438 31 Y CA -1.825 56.267 58.100 -0.013 0.000 0.937 31 Y CB 2.301 40.832 38.460 0.118 0.000 1.296 31 Y HN 0.833 8.992 8.280 -0.014 0.112 0.766 32 H N -4.233 114.945 119.070 0.180 0.000 3.038 32 H HA 0.386 4.883 4.556 -0.098 0.000 0.289 32 H C 1.231 176.484 175.328 -0.126 0.000 1.510 32 H CA -1.773 54.258 56.048 -0.028 0.000 1.227 32 H CB 3.572 33.333 29.762 -0.003 0.000 1.880 32 H HN -0.030 8.456 8.280 0.343 0.000 0.594 33 I N -3.217 117.311 120.570 -0.069 0.000 3.251 33 I HA -0.048 4.033 4.170 -0.149 0.000 0.277 33 I C -0.506 175.603 176.117 -0.013 0.000 1.268 33 I CA 2.110 63.331 61.300 -0.131 0.000 1.449 33 I CB -0.192 37.695 38.000 -0.188 0.000 1.083 33 I HN 0.576 8.725 8.210 -0.101 0.000 0.464 34 H N -8.109 110.978 119.070 0.027 0.000 2.916 34 H HA 0.232 4.787 4.556 -0.002 0.000 0.262 34 H C -1.130 174.203 175.328 0.008 0.000 1.178 34 H CA -1.900 54.148 56.048 0.001 0.000 1.090 34 H CB -0.001 29.742 29.762 -0.030 0.000 1.657 34 H HN -0.071 8.128 8.280 -0.050 0.051 0.601 35 C N 1.836 121.308 119.300 0.286 0.000 2.548 35 C HA 0.175 4.684 4.460 0.081 0.000 0.297 35 C C -1.332 173.589 174.990 -0.116 0.000 1.422 35 C CA -0.381 58.718 59.018 0.135 0.000 1.785 35 C CB -1.622 26.284 27.740 0.276 0.000 2.593 35 C HN -0.360 7.916 8.230 0.262 0.111 0.545 36 L N -2.808 118.378 121.223 -0.061 0.000 2.170 36 L HA 0.314 4.455 4.340 -0.331 0.000 0.247 36 L C -1.004 175.839 176.870 -0.045 0.000 1.078 36 L CA -1.077 53.687 54.840 -0.127 0.000 0.936 36 L CB 0.822 42.901 42.059 0.034 0.000 1.528 36 L HN -0.823 7.341 8.230 0.033 0.086 0.455 37 N N -0.886 117.801 118.700 -0.022 0.000 2.148 37 N HA 0.053 4.786 4.740 -0.011 0.000 0.186 37 N C -1.256 174.271 175.510 0.029 0.000 1.031 37 N CA 1.171 54.221 53.050 0.000 0.000 0.848 37 N CB -0.642 37.847 38.487 0.003 0.000 1.005 37 N HN 0.034 8.402 8.380 -0.019 0.000 0.427 38 P HA 0.408 4.858 4.420 0.050 0.000 0.288 38 P C -2.703 174.646 177.300 0.080 0.000 1.363 38 P CA -1.996 61.144 63.100 0.067 0.000 0.837 38 P CB 0.167 31.917 31.700 0.084 0.000 0.981 39 P HA 0.105 4.731 4.420 0.068 -0.165 0.276 39 P C -1.027 176.301 177.300 0.046 0.000 1.235 39 P CA -0.540 62.596 63.100 0.059 0.000 0.772 39 P CB 0.974 32.706 31.700 0.053 0.000 0.871 40 L N 6.055 127.294 121.223 0.025 0.000 2.309 40 L HA 0.462 4.816 4.340 0.023 0.000 0.282 40 L C -0.785 176.071 176.870 -0.023 0.000 1.036 40 L CA -2.411 52.429 54.840 0.001 0.000 0.806 40 L CB 0.325 42.362 42.059 -0.037 0.000 1.220 40 L HN 0.162 8.402 8.230 0.018 0.000 0.429 41 P HA 0.041 4.453 4.420 -0.015 0.000 0.225 41 P C -0.754 176.522 177.300 -0.040 0.000 1.156 41 P CA 1.217 64.306 63.100 -0.019 0.000 0.787 41 P CB 0.715 32.412 31.700 -0.006 0.000 0.802 42 E N -2.892 117.277 120.200 -0.051 0.000 2.446 42 E HA 0.211 4.520 4.350 -0.069 0.000 0.276 42 E C -1.586 174.954 176.600 -0.100 0.000 0.969 42 E CA -1.824 54.538 56.400 -0.064 0.000 0.800 42 E CB 3.397 33.074 29.700 -0.040 0.000 1.341 42 E HN -0.724 7.573 8.360 -0.046 0.036 0.460 43 I N -1.253 119.253 120.570 -0.106 0.000 2.416 43 I HA 0.258 4.294 4.170 -0.223 0.000 0.288 43 I C -1.925 174.125 176.117 -0.112 0.000 1.051 43 I CA -2.461 58.750 61.300 -0.148 0.000 1.375 43 I CB -0.360 37.565 38.000 -0.124 0.000 1.407 43 I HN 0.011 8.171 8.210 -0.083 0.000 0.516 44 P HA -0.051 4.365 4.420 -0.007 0.000 0.265 44 P C -0.878 176.420 177.300 -0.003 0.000 1.222 44 P CA -0.235 62.842 63.100 -0.039 0.000 0.767 44 P CB 0.292 31.997 31.700 0.009 0.000 0.801 45 N N 4.482 123.189 118.700 0.012 0.000 2.739 45 N HA -0.045 4.700 4.740 0.009 0.000 0.266 45 N C 0.197 175.730 175.510 0.038 0.000 1.168 45 N CA -0.064 52.996 53.050 0.017 0.000 1.055 45 N CB -0.476 38.017 38.487 0.011 0.000 1.393 45 N HN 0.225 8.612 8.380 0.013 0.000 0.514 46 G N 3.812 112.644 108.800 0.054 0.000 2.384 46 G HA2 -0.059 3.931 3.960 0.051 0.000 0.150 46 G HA3 -0.059 3.939 3.960 0.064 0.000 0.150 46 G C -1.748 173.214 174.900 0.103 0.000 1.269 46 G CA -0.273 44.867 45.100 0.066 0.000 1.094 46 G HN -0.464 7.831 8.290 0.051 0.026 0.467 47 E N 1.640 121.905 120.200 0.110 0.000 2.197 47 E HA 0.176 4.619 4.350 0.156 0.000 0.281 47 E C -1.116 175.616 176.600 0.220 0.000 0.995 47 E CA -0.078 56.405 56.400 0.138 0.000 0.808 47 E CB 0.547 30.292 29.700 0.075 0.000 1.093 47 E HN 0.030 8.442 8.360 0.087 0.000 0.394 48 W N 4.661 125.977 121.300 0.026 0.000 2.900 48 W HA 0.210 4.884 4.660 0.024 0.000 0.336 48 W C -2.302 174.236 176.519 0.031 0.000 1.064 48 W CA -0.627 56.734 57.345 0.028 0.000 1.237 48 W CB 1.912 31.391 29.460 0.031 0.000 1.391 48 W HN 0.216 8.605 8.180 0.348 0.000 0.468 49 L N 7.712 128.528 121.223 -0.678 0.000 2.357 49 L HA 0.103 4.131 4.340 -0.519 0.000 0.273 49 L C -0.101 175.931 176.870 -1.396 0.000 1.080 49 L CA -0.603 53.791 54.840 -0.744 0.000 0.803 49 L CB 1.381 43.206 42.059 -0.390 0.000 1.174 49 L HN 0.015 7.932 8.230 -0.523 0.000 0.443 50 C N 0.813 119.516 119.300 -0.995 0.000 2.796 50 C HA 0.003 3.662 4.460 -1.333 0.000 0.394 50 C C 0.504 175.234 174.990 -0.433 0.000 1.276 50 C CA -1.823 56.715 59.018 -0.801 0.000 2.038 50 C CB -0.957 26.613 27.740 -0.283 0.000 2.709 50 C HN -0.029 7.820 8.230 -0.635 0.000 0.709 51 P HA -0.116 4.328 4.420 0.039 0.000 0.251 51 P C -1.047 176.265 177.300 0.019 0.000 1.251 51 P CA 1.082 64.221 63.100 0.066 0.000 0.763 51 P CB -0.780 31.044 31.700 0.205 0.000 1.067 52 R N -4.060 116.427 120.500 -0.022 0.000 2.287 52 R HA 0.116 4.454 4.340 -0.003 0.000 0.197 52 R C 0.934 177.199 176.300 -0.059 0.000 0.900 52 R CA 2.003 58.091 56.100 -0.019 0.000 1.052 52 R CB 0.172 30.476 30.300 0.007 0.000 1.117 52 R HN -0.744 7.352 8.270 -0.068 0.134 0.568 53 C N 0.853 120.085 119.300 -0.113 0.000 2.449 53 C HA -0.029 4.376 4.460 -0.091 0.000 0.283 53 C C 1.639 176.569 174.990 -0.100 0.000 1.453 53 C CA 2.005 60.950 59.018 -0.121 0.000 1.779 53 C CB -1.858 25.773 27.740 -0.181 0.000 1.779 53 C HN -0.056 7.971 8.230 -0.155 0.109 0.546 54 T N -0.814 113.685 114.554 -0.091 0.000 3.113 54 T HA -0.169 4.141 4.350 -0.066 0.000 0.263 54 T C -0.121 174.559 174.700 -0.034 0.000 1.143 54 T CA 1.065 63.129 62.100 -0.059 0.000 1.090 54 T CB -0.178 68.668 68.868 -0.037 0.000 0.922 54 T HN 0.385 8.505 8.240 -0.097 0.062 0.521 55 C N 1.073 120.353 119.300 -0.033 0.000 3.173 55 C HA 0.425 4.874 4.460 -0.018 0.000 0.310 55 C C -2.194 172.783 174.990 -0.022 0.000 1.306 55 C CA -3.670 55.336 59.018 -0.020 0.000 1.426 55 C CB 1.036 28.770 27.740 -0.011 0.000 1.800 55 C HN -0.364 7.664 8.230 -0.041 0.177 0.470 56 P HA 0.026 4.434 4.420 -0.020 0.000 0.246 56 P C -2.011 175.281 177.300 -0.013 0.000 1.686 56 P CA 0.045 63.135 63.100 -0.016 0.000 0.867 56 P CB -2.140 29.552 31.700 -0.013 0.000 1.733 57 A N -1.995 120.817 122.820 -0.013 0.000 2.806 57 A HA 0.106 4.422 4.320 -0.008 0.000 0.310 57 A C -1.799 175.781 177.584 -0.006 0.000 1.169 57 A CA -0.298 51.734 52.037 -0.008 0.000 0.621 57 A CB 1.213 20.211 19.000 -0.004 0.000 1.412 57 A HN -0.489 7.538 8.150 -0.016 0.113 0.576 58 L N -3.369 117.854 121.223 0.001 0.000 4.696 58 L HA -0.286 4.061 4.340 0.011 0.000 0.425 58 L C -0.502 176.374 176.870 0.010 0.000 1.115 58 L CA 1.004 55.850 54.840 0.009 0.000 0.996 58 L CB -0.293 41.774 42.059 0.013 0.000 2.077 58 L HN 0.285 8.516 8.230 0.001 0.000 0.792 59 K N -1.263 119.137 120.400 -0.000 0.000 2.211 59 K HA -0.040 4.276 4.320 -0.006 0.000 0.201 59 K C 1.194 177.795 176.600 0.001 0.000 1.052 59 K CA 1.467 57.751 56.287 -0.005 0.000 0.973 59 K CB -0.362 32.129 32.500 -0.015 0.000 0.766 59 K HN 0.163 8.351 8.250 -0.003 0.061 0.466 60 G N 0.963 109.765 108.800 0.003 0.000 3.562 60 G HA2 0.031 3.994 3.960 0.005 0.000 0.279 60 G HA3 0.031 3.994 3.960 0.004 0.000 0.279 60 G C -0.742 174.165 174.900 0.012 0.000 1.314 60 G CA -0.086 45.017 45.100 0.006 0.000 1.189 60 G HN -0.013 8.278 8.290 0.002 0.000 0.562 61 K N 0.000 120.412 120.400 0.020 0.000 2.780 61 K HA 0.000 4.333 4.320 0.022 0.000 0.191 61 K CA 0.000 56.303 56.287 0.027 0.000 0.838 61 K CB 0.000 32.520 32.500 0.032 0.000 1.064 61 K HN 0.000 8.156 8.250 0.020 0.106 0.543