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 2jny_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLDPQLLEV LACPKDKGPL RYLESEQLLV NERLNLAYRI DDGIPVLLID DATA SEQUENCE EATEWTPNNL E 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 0.441 116.136 115.700 -0.009 0.000 3.513 2 S HA -0.205 4.260 4.470 -0.008 0.000 0.636 2 S C -0.662 173.931 174.600 -0.012 0.000 2.452 2 S CA 0.479 58.674 58.200 -0.008 0.000 2.644 2 S CB 0.162 63.358 63.200 -0.006 0.000 0.331 2 S HN -0.132 8.172 8.310 -0.008 0.000 1.787 3 L N -0.894 120.322 121.223 -0.011 0.000 1.587 3 L HA -0.223 4.110 4.340 -0.012 0.000 0.352 3 L C -0.787 176.071 176.870 -0.021 0.000 1.064 3 L CA 1.042 55.873 54.840 -0.015 0.000 1.224 3 L CB -0.136 41.911 42.059 -0.019 0.000 0.539 3 L HN -0.016 8.209 8.230 -0.008 0.000 0.241 4 D N -0.369 120.014 120.400 -0.029 0.000 2.378 4 D HA 0.400 5.023 4.640 -0.029 0.000 0.265 4 D C -0.857 175.413 176.300 -0.050 0.000 1.229 4 D CA -1.936 52.044 54.000 -0.034 0.000 0.914 4 D CB 0.973 41.755 40.800 -0.029 0.000 1.140 4 D HN 0.044 8.394 8.370 -0.032 0.000 0.516 5 P HA -0.152 4.221 4.420 -0.078 0.000 0.226 5 P C 0.847 178.108 177.300 -0.065 0.000 1.153 5 P CA 1.100 64.162 63.100 -0.062 0.000 0.777 5 P CB 0.622 32.294 31.700 -0.048 0.000 0.794 6 Q N -0.137 119.632 119.800 -0.051 0.000 2.050 6 Q HA -0.212 4.101 4.340 -0.045 0.000 0.202 6 Q C 1.694 177.661 176.000 -0.056 0.000 0.980 6 Q CA 2.553 58.328 55.803 -0.046 0.000 0.840 6 Q CB -0.489 28.229 28.738 -0.034 0.000 0.898 6 Q HN -0.485 7.790 8.270 -0.044 -0.031 0.424 7 L N -4.216 116.970 121.223 -0.062 0.000 2.650 7 L HA -0.061 4.247 4.340 -0.053 0.000 0.235 7 L C -0.185 176.616 176.870 -0.115 0.000 1.149 7 L CA 0.716 55.516 54.840 -0.067 0.000 0.887 7 L CB -0.261 41.768 42.059 -0.051 0.000 1.021 7 L HN -0.480 7.953 8.230 -0.057 -0.237 0.441 8 L N -4.520 116.619 121.223 -0.139 0.000 2.862 8 L HA 0.100 4.261 4.340 -0.298 0.000 0.169 8 L C 0.469 177.241 176.870 -0.162 0.000 1.164 8 L CA -0.358 54.349 54.840 -0.221 0.000 0.858 8 L CB 1.591 43.499 42.059 -0.252 0.000 1.329 8 L HN -0.675 7.270 8.230 -0.109 0.220 0.514 9 E N -3.692 116.438 120.200 -0.117 0.000 6.574 9 E HA -0.361 3.946 4.350 -0.071 0.000 0.171 9 E C -0.982 175.566 176.600 -0.088 0.000 1.464 9 E CA 0.804 57.153 56.400 -0.086 0.000 2.498 9 E CB -0.569 29.089 29.700 -0.070 0.000 1.837 9 E HN -0.035 8.259 8.360 -0.110 0.000 0.466 10 V N 1.425 121.299 119.914 -0.066 0.000 2.328 10 V HA 0.144 4.227 4.120 -0.061 0.000 0.278 10 V C -0.942 175.117 176.094 -0.057 0.000 1.021 10 V CA -0.310 61.956 62.300 -0.057 0.000 0.838 10 V CB -0.335 31.462 31.823 -0.044 0.000 0.999 10 V HN 0.038 8.193 8.190 -0.058 0.000 0.447 11 L N 8.873 130.062 121.223 -0.056 0.000 2.276 11 L HA 0.365 4.662 4.340 -0.071 0.000 0.286 11 L C -1.559 175.269 176.870 -0.069 0.000 1.024 11 L CA -0.767 54.035 54.840 -0.063 0.000 0.826 11 L CB 0.320 42.352 42.059 -0.046 0.000 1.211 11 L HN 0.450 8.649 8.230 -0.053 0.000 0.422 12 A N 3.163 125.930 122.820 -0.088 0.000 2.337 12 A HA 0.408 4.823 4.320 -0.064 -0.134 0.331 12 A C -1.175 176.320 177.584 -0.148 0.000 1.137 12 A CA -1.744 50.242 52.037 -0.086 0.000 0.807 12 A CB 2.106 21.073 19.000 -0.056 0.000 1.250 12 A HN 0.194 8.290 8.150 -0.091 0.000 0.468 13 C N 1.484 120.710 119.300 -0.124 0.000 2.653 13 C HA 0.078 4.301 4.460 -0.396 0.000 0.421 13 C C -0.282 174.648 174.990 -0.100 0.000 1.334 13 C CA -1.619 57.304 59.018 -0.159 0.000 1.885 13 C CB 1.649 29.399 27.740 0.017 0.000 2.645 13 C HN 0.182 8.374 8.230 -0.064 0.000 0.601 14 P HA -0.097 4.289 4.420 -0.056 0.000 0.220 14 P C -0.408 176.895 177.300 0.005 0.000 1.148 14 P CA 1.615 64.687 63.100 -0.045 0.000 0.803 14 P CB 0.102 31.786 31.700 -0.027 0.000 0.782 15 K N -3.578 116.845 120.400 0.039 0.000 2.216 15 K HA 0.029 4.368 4.320 0.033 0.000 0.207 15 K C 0.876 177.497 176.600 0.035 0.000 1.041 15 K CA 1.194 57.509 56.287 0.045 0.000 0.966 15 K CB 0.284 32.826 32.500 0.070 0.000 0.955 15 K HN -0.637 7.615 8.250 0.062 0.035 0.468 16 D N -2.001 118.426 120.400 0.045 0.000 2.224 16 D HA -0.122 4.537 4.640 0.033 0.000 0.205 16 D C 0.068 176.378 176.300 0.018 0.000 0.965 16 D CA 0.520 54.542 54.000 0.036 0.000 0.852 16 D CB 0.551 41.382 40.800 0.051 0.000 0.947 16 D HN -0.543 7.867 8.370 0.067 0.000 0.494 17 K N -4.290 116.114 120.400 0.005 0.000 3.407 17 K HA -0.291 4.173 4.320 -0.024 -0.158 0.312 17 K C -0.953 175.642 176.600 -0.008 0.000 1.302 17 K CA 0.400 56.681 56.287 -0.009 0.000 0.931 17 K CB -1.359 31.137 32.500 -0.006 0.000 1.257 17 K HN -0.400 7.725 8.250 0.005 0.128 0.454 18 G N -1.338 107.463 108.800 0.002 0.000 2.425 18 G HA2 0.148 4.109 3.960 0.001 0.000 0.302 18 G HA3 0.148 4.236 3.960 0.015 -0.118 0.302 18 G C -2.431 172.469 174.900 -0.001 0.000 1.159 18 G CA -1.720 43.383 45.100 0.005 0.000 0.865 18 G HN -0.192 8.110 8.290 0.011 -0.006 0.515 19 P HA -0.072 4.496 4.420 -0.017 -0.158 0.267 19 P C -0.617 176.691 177.300 0.012 0.000 1.209 19 P CA -0.234 62.864 63.100 -0.003 0.000 0.763 19 P CB 0.300 31.999 31.700 -0.001 0.000 0.816 20 L N 3.047 124.276 121.223 0.010 0.000 2.395 20 L HA -0.032 4.336 4.340 0.047 0.000 0.269 20 L C 0.023 176.925 176.870 0.052 0.000 1.133 20 L CA -0.660 54.201 54.840 0.036 0.000 0.812 20 L CB 0.670 42.747 42.059 0.029 0.000 1.125 20 L HN 0.277 8.502 8.230 -0.009 0.000 0.452 21 R N 2.255 122.784 120.500 0.048 0.000 2.267 21 R HA 0.051 4.434 4.340 0.072 0.000 0.319 21 R C -1.263 175.075 176.300 0.062 0.000 1.067 21 R CA -0.684 55.449 56.100 0.055 0.000 0.936 21 R CB 1.283 31.603 30.300 0.034 0.000 1.006 21 R HN 0.405 8.590 8.270 0.040 0.108 0.452 22 Y N 8.161 128.442 120.300 -0.031 0.000 2.404 22 Y HA 0.245 4.931 4.550 -0.051 -0.167 0.344 22 Y C -1.082 174.795 175.900 -0.038 0.000 0.995 22 Y CA -0.341 57.736 58.100 -0.040 0.000 1.201 22 Y CB 0.851 39.292 38.460 -0.031 0.000 1.151 22 Y HN 0.386 8.787 8.280 0.201 0.000 0.517 23 L N 7.470 128.425 121.223 -0.446 0.000 2.261 23 L HA 0.243 4.475 4.340 -0.181 0.000 0.289 23 L C 0.266 176.793 176.870 -0.573 0.000 1.059 23 L CA -1.313 53.309 54.840 -0.362 0.000 0.816 23 L CB -1.617 40.283 42.059 -0.266 0.000 1.191 23 L HN 0.959 8.791 8.230 -0.481 0.109 0.431 24 E N 6.058 126.077 120.200 -0.303 0.000 2.208 24 E HA -0.218 3.948 4.350 -0.305 0.000 0.193 24 E C 0.377 176.905 176.600 -0.121 0.000 0.988 24 E CA 2.543 58.846 56.400 -0.161 0.000 0.828 24 E CB -0.375 29.384 29.700 0.098 0.000 0.763 24 E HN 0.592 8.879 8.360 -0.121 0.000 0.478 25 S N -0.825 114.815 115.700 -0.101 0.000 2.383 25 S HA -0.166 4.288 4.470 -0.027 0.000 0.227 25 S C 0.467 175.026 174.600 -0.068 0.000 1.026 25 S CA 2.337 60.504 58.200 -0.055 0.000 0.981 25 S CB -0.051 63.132 63.200 -0.028 0.000 0.818 25 S HN 0.107 8.319 8.310 -0.108 0.033 0.472 26 E N -2.334 117.795 120.200 -0.119 0.000 2.759 26 E HA 0.134 4.444 4.350 -0.066 0.000 0.220 26 E C -1.812 174.692 176.600 -0.160 0.000 0.974 26 E CA -1.074 55.264 56.400 -0.104 0.000 1.148 26 E CB 0.792 30.450 29.700 -0.070 0.000 1.059 26 E HN -0.524 7.733 8.360 -0.171 0.000 0.493 27 Q N -2.705 116.943 119.800 -0.253 0.000 2.453 27 Q HA -0.431 3.642 4.340 -0.573 -0.077 0.350 27 Q C -1.891 173.935 176.000 -0.291 0.000 1.447 27 Q CA 0.922 56.537 55.803 -0.313 0.000 0.968 27 Q CB -2.521 26.147 28.738 -0.118 0.000 1.175 27 Q HN -0.359 7.744 8.270 -0.277 0.000 0.354 28 L N -2.180 118.806 121.223 -0.395 0.000 2.346 28 L HA 0.461 4.645 4.340 -0.259 0.000 0.276 28 L C -1.460 175.241 176.870 -0.282 0.000 1.006 28 L CA -1.284 53.352 54.840 -0.340 0.000 0.817 28 L CB 3.192 44.969 42.059 -0.470 0.000 1.272 28 L HN -0.409 7.513 8.230 -0.514 0.000 0.421 29 L N 2.963 124.098 121.223 -0.147 0.000 2.295 29 L HA 0.510 5.011 4.340 -0.032 -0.181 0.281 29 L C -1.364 175.498 176.870 -0.014 0.000 1.018 29 L CA -1.090 53.734 54.840 -0.027 0.000 0.841 29 L CB 0.986 43.084 42.059 0.066 0.000 1.218 29 L HN 0.902 9.059 8.230 -0.122 0.000 0.424 30 V N 3.792 123.667 119.914 -0.064 0.000 2.417 30 V HA 0.407 4.629 4.120 -0.071 -0.144 0.291 30 V C -1.180 174.935 176.094 0.036 0.000 1.024 30 V CA -2.042 60.216 62.300 -0.070 0.000 0.861 30 V CB 1.771 33.480 31.823 -0.190 0.000 0.985 30 V HN 0.608 8.760 8.190 -0.062 0.000 0.436 31 N N 6.968 125.718 118.700 0.083 0.000 2.408 31 N HA 0.076 4.864 4.740 0.080 0.000 0.257 31 N C -0.161 175.393 175.510 0.074 0.000 1.064 31 N CA -0.598 52.507 53.050 0.091 0.000 0.952 31 N CB 1.564 40.129 38.487 0.129 0.000 1.093 31 N HN 0.451 8.884 8.380 0.087 0.000 0.490 32 E N 6.005 126.244 120.200 0.065 0.000 2.481 32 E HA -0.089 4.311 4.350 0.084 0.000 0.195 32 E C 0.784 177.419 176.600 0.059 0.000 1.047 32 E CA 1.610 58.050 56.400 0.067 0.000 0.867 32 E CB -0.016 29.718 29.700 0.058 0.000 0.858 32 E HN 0.698 9.093 8.360 0.058 0.000 0.513 33 R N -2.518 118.015 120.500 0.054 0.000 2.146 33 R HA 0.003 4.368 4.340 0.041 0.000 0.206 33 R C 1.688 178.015 176.300 0.045 0.000 1.049 33 R CA 1.841 57.968 56.100 0.045 0.000 1.029 33 R CB 1.079 31.402 30.300 0.040 0.000 0.949 33 R HN -0.452 7.976 8.270 0.058 -0.124 0.471 34 L N -3.480 117.775 121.223 0.053 0.000 2.477 34 L HA 0.037 4.400 4.340 0.039 0.000 0.220 34 L C -0.116 176.784 176.870 0.049 0.000 1.106 34 L CA 0.239 55.108 54.840 0.047 0.000 0.851 34 L CB 0.534 42.624 42.059 0.052 0.000 0.994 34 L HN 0.011 8.657 8.230 0.061 -0.380 0.462 35 N N -4.399 114.342 118.700 0.067 0.000 2.780 35 N HA -0.349 4.513 4.740 0.125 -0.047 0.248 35 N C -1.628 173.941 175.510 0.098 0.000 1.102 35 N CA 0.616 53.723 53.050 0.095 0.000 0.697 35 N CB -1.762 36.771 38.487 0.077 0.000 1.028 35 N HN -0.252 8.131 8.380 0.070 0.039 0.554 36 L N -4.111 117.144 121.223 0.053 0.000 2.342 36 L HA 0.661 5.124 4.340 0.011 -0.116 0.271 36 L C -1.862 174.951 176.870 -0.094 0.000 1.008 36 L CA -1.383 53.441 54.840 -0.028 0.000 0.818 36 L CB 3.934 45.931 42.059 -0.103 0.000 1.296 36 L HN -0.898 7.350 8.230 0.055 0.016 0.427 37 A N -0.274 122.433 122.820 -0.188 0.000 2.365 37 A HA 0.809 5.185 4.320 -0.170 -0.158 0.318 37 A C -1.883 175.484 177.584 -0.362 0.000 1.091 37 A CA -2.190 49.697 52.037 -0.250 0.000 0.763 37 A CB 3.733 22.517 19.000 -0.359 0.000 1.248 37 A HN 1.001 8.947 8.150 -0.162 0.108 0.442 38 Y N 0.757 120.985 120.300 -0.120 0.000 2.377 38 Y HA 0.263 4.778 4.550 -0.057 0.000 0.339 38 Y C -0.371 175.461 175.900 -0.113 0.000 1.011 38 Y CA -1.157 56.893 58.100 -0.083 0.000 1.093 38 Y CB 3.471 41.900 38.460 -0.051 0.000 1.201 38 Y HN 1.022 9.235 8.280 0.092 0.122 0.455 39 R N 1.617 122.149 120.500 0.053 0.000 2.368 39 R HA 0.262 4.564 4.340 -0.063 0.000 0.302 39 R C -1.055 175.258 176.300 0.021 0.000 1.002 39 R CA -0.743 55.353 56.100 -0.008 0.000 0.929 39 R CB 2.055 32.343 30.300 -0.020 0.000 1.073 39 R HN 0.582 8.897 8.270 0.075 0.000 0.464 40 I N 3.873 124.441 120.570 -0.005 0.000 2.297 40 I HA -0.039 4.259 4.170 0.027 -0.112 0.291 40 I C -1.274 174.846 176.117 0.006 0.000 1.033 40 I CA -0.159 61.150 61.300 0.014 0.000 1.253 40 I CB 0.140 38.158 38.000 0.030 0.000 1.396 40 I HN -0.218 7.967 8.210 -0.041 0.000 0.476 41 D N 8.648 129.056 120.400 0.013 0.000 2.454 41 D HA 0.206 4.849 4.640 0.005 0.000 0.225 41 D C -0.461 175.846 176.300 0.012 0.000 1.081 41 D CA -0.984 53.022 54.000 0.010 0.000 0.864 41 D CB 1.488 42.295 40.800 0.012 0.000 1.040 41 D HN 0.556 8.836 8.370 0.019 0.102 0.517 42 D N 7.659 128.066 120.400 0.010 0.000 2.716 42 D HA -0.291 4.355 4.640 0.011 0.000 0.239 42 D C -0.151 176.157 176.300 0.014 0.000 1.125 42 D CA 0.633 54.640 54.000 0.011 0.000 0.681 42 D CB -0.676 40.130 40.800 0.009 0.000 1.070 42 D HN 0.438 8.813 8.370 0.008 0.000 0.432 43 G N -3.866 104.945 108.800 0.019 0.000 2.241 43 G HA2 -0.417 3.560 3.960 0.028 0.000 0.244 43 G HA3 -0.417 3.553 3.960 0.016 0.000 0.244 43 G C -0.176 174.736 174.900 0.019 0.000 0.998 43 G CA -0.076 45.037 45.100 0.021 0.000 0.621 43 G HN 0.273 8.575 8.290 0.021 0.000 0.519 44 I N 2.620 123.200 120.570 0.016 0.000 2.330 44 I HA 0.372 4.548 4.170 0.010 0.000 0.286 44 I C -2.228 173.900 176.117 0.018 0.000 1.025 44 I CA -4.294 57.014 61.300 0.014 0.000 1.197 44 I CB 0.640 38.646 38.000 0.011 0.000 1.358 44 I HN -0.526 7.491 8.210 0.016 0.203 0.467 45 P HA 0.181 4.779 4.420 0.032 -0.159 0.281 45 P C -0.605 176.706 177.300 0.018 0.000 1.286 45 P CA -0.954 62.158 63.100 0.021 0.000 0.772 45 P CB -0.077 31.628 31.700 0.010 0.000 0.862 46 V N 6.733 126.676 119.914 0.049 0.000 2.287 46 V HA -0.030 4.113 4.120 0.038 0.000 0.246 46 V C -0.825 175.334 176.094 0.108 0.000 1.165 46 V CA 0.153 62.492 62.300 0.066 0.000 1.088 46 V CB -1.334 30.534 31.823 0.075 0.000 1.242 46 V HN 0.024 8.250 8.190 0.061 0.000 0.497 47 L N 8.215 129.441 121.223 0.006 0.000 2.288 47 L HA 0.175 4.408 4.340 -0.177 0.000 0.283 47 L C -1.285 175.587 176.870 0.003 0.000 1.072 47 L CA -0.185 54.590 54.840 -0.108 0.000 0.862 47 L CB -0.654 41.261 42.059 -0.239 0.000 1.245 47 L HN -0.255 7.966 8.230 -0.014 0.000 0.432 48 L N 2.021 123.340 121.223 0.159 0.000 2.277 48 L HA 0.380 4.762 4.340 0.070 0.000 0.254 48 L C 0.254 177.247 176.870 0.205 0.000 1.044 48 L CA -1.481 53.439 54.840 0.134 0.000 0.842 48 L CB 3.499 45.619 42.059 0.102 0.000 1.422 48 L HN -0.316 8.125 8.230 0.351 0.000 0.422 49 I N -1.180 119.462 120.570 0.120 0.000 2.286 49 I HA -0.266 3.987 4.170 0.138 0.000 0.245 49 I C 0.762 176.934 176.117 0.092 0.000 1.104 49 I CA 2.752 64.118 61.300 0.109 0.000 1.397 49 I CB 0.278 38.315 38.000 0.062 0.000 1.072 49 I HN 0.214 8.473 8.210 0.082 0.000 0.417 50 D N -2.912 117.527 120.400 0.065 0.000 2.431 50 D HA 0.041 4.691 4.640 0.016 0.000 0.213 50 D C 0.006 176.314 176.300 0.012 0.000 1.130 50 D CA 0.120 54.137 54.000 0.028 0.000 0.834 50 D CB 0.213 41.026 40.800 0.022 0.000 0.985 50 D HN -0.397 8.014 8.370 0.069 0.000 0.504 51 E N -1.008 119.216 120.200 0.039 0.000 2.465 51 E HA -0.051 4.303 4.350 0.006 0.000 0.191 51 E C -1.150 175.403 176.600 -0.079 0.000 1.053 51 E CA -0.618 55.795 56.400 0.022 0.000 0.869 51 E CB -0.279 29.470 29.700 0.082 0.000 0.977 51 E HN -0.070 8.286 8.360 0.091 0.059 0.483 52 A N -0.893 121.801 122.820 -0.210 0.000 2.362 52 A HA -0.014 3.943 4.320 -0.809 -0.122 0.276 52 A C -0.253 177.172 177.584 -0.264 0.000 1.153 52 A CA -0.159 51.558 52.037 -0.533 0.000 0.813 52 A CB 0.397 18.977 19.000 -0.700 0.000 1.081 52 A HN -0.698 7.292 8.150 -0.110 0.093 0.507 53 T N 4.088 118.507 114.554 -0.226 0.000 2.943 53 T HA 0.207 4.521 4.350 -0.059 0.000 0.284 53 T C 0.043 174.733 174.700 -0.018 0.000 1.015 53 T CA -1.572 60.482 62.100 -0.077 0.000 1.042 53 T CB 2.479 71.337 68.868 -0.016 0.000 1.055 53 T HN 0.480 8.533 8.240 -0.311 0.000 0.500 54 E N 5.541 125.761 120.200 0.033 0.000 2.344 54 E HA -0.139 4.247 4.350 0.060 0.000 0.270 54 E C -1.248 175.471 176.600 0.199 0.000 1.021 54 E CA 1.140 57.584 56.400 0.074 0.000 0.887 54 E CB 0.626 30.344 29.700 0.031 0.000 0.997 54 E HN 0.328 8.700 8.360 0.020 0.000 0.429 55 W N 5.963 127.233 121.300 -0.051 0.000 2.804 55 W HA 0.316 4.953 4.660 -0.038 0.000 0.352 55 W C -1.221 175.282 176.519 -0.027 0.000 1.153 55 W CA -1.786 55.536 57.345 -0.038 0.000 1.119 55 W CB 2.478 31.915 29.460 -0.037 0.000 1.448 55 W HN 0.018 8.337 8.180 0.232 0.000 0.600 56 T N 4.971 119.067 114.554 -0.763 0.000 2.758 56 T HA 0.046 4.188 4.350 -0.346 0.000 0.281 56 T C -1.673 172.927 174.700 -0.167 0.000 0.963 56 T CA -0.100 61.706 62.100 -0.489 0.000 1.201 56 T CB -0.524 67.957 68.868 -0.645 0.000 0.906 56 T HN 0.028 7.106 8.240 -1.937 0.000 0.528 57 P HA 0.082 4.524 4.420 0.036 0.000 0.341 57 P C -0.993 176.297 177.300 -0.016 0.000 1.297 57 P CA -1.097 61.998 63.100 -0.009 0.000 0.761 57 P CB 1.062 32.759 31.700 -0.006 0.000 1.574 58 N N 0.285 118.985 118.700 -0.001 0.000 2.444 58 N HA -0.070 4.669 4.740 -0.001 0.000 0.255 58 N C -0.017 175.484 175.510 -0.016 0.000 1.255 58 N CA 0.208 53.256 53.050 -0.003 0.000 0.933 58 N CB 0.552 39.042 38.487 0.005 0.000 1.143 58 N HN 0.138 8.523 8.380 0.008 0.000 0.453 59 N N 0.585 119.275 118.700 -0.016 0.000 2.399 59 N HA -0.030 4.692 4.740 -0.029 0.000 0.250 59 N C -0.296 175.205 175.510 -0.015 0.000 1.272 59 N CA 0.124 53.162 53.050 -0.020 0.000 0.928 59 N CB 0.655 39.131 38.487 -0.019 0.000 1.158 59 N HN 0.198 8.571 8.380 -0.011 0.000 0.463 60 L N -0.279 120.934 121.223 -0.017 0.000 2.492 60 L HA 0.247 4.580 4.340 -0.011 0.000 0.263 60 L C 0.787 177.650 176.870 -0.011 0.000 1.062 60 L CA -0.705 54.127 54.840 -0.014 0.000 0.817 60 L CB 0.702 42.752 42.059 -0.016 0.000 1.441 60 L HN -0.075 8.143 8.230 -0.021 0.000 0.493 61 E N 0.000 120.195 120.200 -0.009 0.000 2.725 61 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 61 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 61 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 61 E HN 0.000 8.355 8.360 -0.009 0.000 0.440