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 2jqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVQDYLLKF RKISSLESLE KLYDHLNYTL TDDQELINMY RAADHRRAEL DATA SEQUENCE VSGGRLF 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N -0.101 114.456 114.554 0.005 0.000 3.269 2 T HA 0.240 4.595 4.350 0.008 0.000 0.269 2 T C -0.472 174.234 174.700 0.010 0.000 0.993 2 T CA 0.083 62.187 62.100 0.007 0.000 0.909 2 T CB 0.479 69.351 68.868 0.006 0.000 1.115 2 T HN -0.244 7.999 8.240 0.004 0.000 0.543 3 V N 1.507 121.428 119.914 0.011 0.000 2.808 3 V HA 0.129 4.260 4.120 0.019 0.000 0.308 3 V C -1.213 174.893 176.094 0.020 0.000 1.099 3 V CA -0.032 62.277 62.300 0.016 0.000 0.920 3 V CB 1.769 33.601 31.823 0.014 0.000 1.014 3 V HN -0.603 7.515 8.190 0.009 0.077 0.425 4 Q N 4.078 123.897 119.800 0.031 0.000 2.470 4 Q HA 0.088 4.446 4.340 0.030 0.000 0.389 4 Q C -1.288 174.755 176.000 0.071 0.000 0.888 4 Q CA -0.348 55.481 55.803 0.043 0.000 1.106 4 Q CB 0.825 29.591 28.738 0.046 0.000 1.368 4 Q HN 0.211 8.501 8.270 0.033 0.000 0.403 5 D N 0.214 120.652 120.400 0.063 0.000 2.312 5 D HA 0.000 4.709 4.640 0.115 0.000 0.252 5 D C 0.376 176.750 176.300 0.124 0.000 1.150 5 D CA -0.219 53.838 54.000 0.095 0.000 0.870 5 D CB 1.309 42.149 40.800 0.066 0.000 1.153 5 D HN -0.203 8.192 8.370 0.042 0.000 0.457 6 Y N 5.667 125.993 120.300 0.043 0.000 2.403 6 Y HA -0.260 4.319 4.550 0.049 0.000 0.291 6 Y C 1.227 177.187 175.900 0.100 0.000 1.143 6 Y CA 2.500 60.638 58.100 0.063 0.000 1.257 6 Y CB 0.317 38.820 38.460 0.071 0.000 0.984 6 Y HN 0.593 9.052 8.280 0.300 0.000 0.550 7 L N -1.612 119.723 121.223 0.187 0.000 2.127 7 L HA -0.486 3.965 4.340 0.185 0.000 0.211 7 L C 1.618 178.542 176.870 0.090 0.000 1.089 7 L CA 3.041 57.961 54.840 0.133 0.000 0.757 7 L CB -0.584 41.515 42.059 0.067 0.000 0.899 7 L HN -0.485 8.052 8.230 0.180 -0.199 0.434 8 L N -2.551 118.690 121.223 0.030 0.000 2.083 8 L HA -0.410 3.931 4.340 0.002 0.000 0.209 8 L C 2.231 179.081 176.870 -0.032 0.000 1.083 8 L CA 2.849 57.684 54.840 -0.008 0.000 0.752 8 L CB -0.558 41.484 42.059 -0.028 0.000 0.899 8 L HN -0.497 7.725 8.230 0.032 0.027 0.433 9 K N -1.144 119.190 120.400 -0.110 0.000 2.103 9 K HA -0.272 3.958 4.320 -0.150 0.000 0.204 9 K C 2.414 178.977 176.600 -0.061 0.000 1.052 9 K CA 2.375 58.554 56.287 -0.181 0.000 0.945 9 K CB -0.524 31.685 32.500 -0.485 0.000 0.722 9 K HN -0.586 7.463 8.250 -0.149 0.111 0.443 10 F N -0.003 119.897 119.950 -0.083 0.000 2.186 10 F HA -0.277 4.253 4.527 0.004 0.000 0.299 10 F C 2.344 178.132 175.800 -0.019 0.000 1.090 10 F CA 2.558 60.553 58.000 -0.008 0.000 1.307 10 F CB 0.329 39.362 39.000 0.054 0.000 1.019 10 F HN -0.495 7.826 8.300 0.179 0.087 0.489 11 R N -0.625 120.021 120.500 0.243 0.000 2.105 11 R HA -0.399 4.049 4.340 0.180 0.000 0.239 11 R C 1.360 177.694 176.300 0.057 0.000 1.135 11 R CA 2.909 59.087 56.100 0.131 0.000 0.967 11 R CB -0.158 30.167 30.300 0.041 0.000 0.861 11 R HN -0.304 8.084 8.270 0.196 0.000 0.442 12 K N -3.450 116.957 120.400 0.011 0.000 2.211 12 K HA -0.128 4.182 4.320 -0.017 0.000 0.203 12 K C 0.752 177.327 176.600 -0.043 0.000 1.050 12 K CA 0.890 57.162 56.287 -0.025 0.000 0.945 12 K CB 0.190 32.662 32.500 -0.047 0.000 0.732 12 K HN -0.722 7.432 8.250 0.009 0.101 0.451 13 I N -0.457 120.067 120.570 -0.077 0.000 2.683 13 I HA -0.255 3.842 4.170 -0.121 0.000 0.286 13 I C -0.236 175.841 176.117 -0.067 0.000 1.175 13 I CA 0.874 62.094 61.300 -0.132 0.000 1.429 13 I CB 0.564 38.362 38.000 -0.336 0.000 1.371 13 I HN -0.638 7.379 8.210 -0.070 0.151 0.569 14 S N 5.137 120.802 115.700 -0.058 0.000 2.564 14 S HA 0.102 4.566 4.470 -0.010 0.000 0.231 14 S C 0.162 174.744 174.600 -0.029 0.000 1.067 14 S CA 0.467 58.650 58.200 -0.028 0.000 0.908 14 S CB 0.663 63.850 63.200 -0.023 0.000 0.809 14 S HN 0.130 8.398 8.310 -0.070 0.000 0.491 15 S N 2.335 118.007 115.700 -0.047 0.000 2.545 15 S HA 0.089 4.544 4.470 -0.025 0.000 0.275 15 S C 0.289 174.861 174.600 -0.046 0.000 1.299 15 S CA -0.359 57.818 58.200 -0.039 0.000 1.048 15 S CB 0.872 64.049 63.200 -0.038 0.000 0.938 15 S HN -0.455 7.819 8.310 -0.060 0.000 0.496 16 L N 5.704 126.913 121.223 -0.023 0.000 2.201 16 L HA -0.326 4.013 4.340 -0.002 0.000 0.212 16 L C 1.457 178.316 176.870 -0.018 0.000 1.105 16 L CA 2.536 57.370 54.840 -0.010 0.000 0.775 16 L CB 0.255 42.315 42.059 0.002 0.000 0.913 16 L HN 0.468 8.688 8.230 -0.016 0.000 0.440 17 E N -1.279 118.907 120.200 -0.023 0.000 2.085 17 E HA -0.344 4.001 4.350 -0.008 0.000 0.194 17 E C 2.407 178.990 176.600 -0.028 0.000 0.994 17 E CA 3.363 59.752 56.400 -0.018 0.000 0.801 17 E CB -0.503 29.186 29.700 -0.018 0.000 0.743 17 E HN 0.266 8.585 8.360 -0.023 0.028 0.453 18 S N -1.126 114.538 115.700 -0.060 0.000 2.419 18 S HA -0.304 4.136 4.470 -0.050 0.000 0.235 18 S C 1.467 176.002 174.600 -0.108 0.000 1.019 18 S CA 2.641 60.788 58.200 -0.089 0.000 0.982 18 S CB -0.412 62.701 63.200 -0.145 0.000 0.789 18 S HN -0.534 7.736 8.310 -0.065 0.000 0.490 19 L N 0.776 121.937 121.223 -0.102 0.000 1.970 19 L HA -0.396 3.856 4.340 -0.147 0.000 0.212 19 L C 0.573 177.508 176.870 0.107 0.000 1.071 19 L CA 3.552 58.384 54.840 -0.013 0.000 0.751 19 L CB -0.184 41.932 42.059 0.094 0.000 0.889 19 L HN -0.372 7.644 8.230 -0.086 0.162 0.432 20 E N -2.936 117.313 120.200 0.081 0.000 2.153 20 E HA -0.401 4.054 4.350 0.174 0.000 0.194 20 E C 2.391 179.072 176.600 0.135 0.000 0.988 20 E CA 2.692 59.166 56.400 0.122 0.000 0.811 20 E CB -0.848 28.893 29.700 0.069 0.000 0.746 20 E HN -0.257 8.129 8.360 0.042 0.000 0.466 21 K N 0.192 120.638 120.400 0.076 0.000 2.007 21 K HA -0.205 4.133 4.320 0.031 0.000 0.206 21 K C 2.373 179.052 176.600 0.133 0.000 1.047 21 K CA 2.830 59.155 56.287 0.063 0.000 0.937 21 K CB -0.146 32.373 32.500 0.032 0.000 0.718 21 K HN -0.761 7.404 8.250 0.045 0.112 0.438 22 L N -0.113 121.191 121.223 0.136 0.000 2.127 22 L HA -0.354 4.107 4.340 0.201 0.000 0.211 22 L C 1.276 178.300 176.870 0.256 0.000 1.089 22 L CA 3.116 58.071 54.840 0.191 0.000 0.757 22 L CB -0.049 42.089 42.059 0.132 0.000 0.899 22 L HN 0.538 8.694 8.230 0.072 0.117 0.434 23 Y N 0.584 120.970 120.300 0.142 0.000 2.130 23 Y HA -0.371 4.273 4.550 0.156 0.000 0.287 23 Y C 1.428 177.398 175.900 0.116 0.000 1.124 23 Y CA 2.280 60.463 58.100 0.139 0.000 1.118 23 Y CB -0.234 38.305 38.460 0.132 0.000 0.994 23 Y HN -0.244 8.221 8.280 0.346 0.023 0.497 24 D N -1.879 118.521 120.400 0.000 0.000 2.178 24 D HA -0.325 4.165 4.640 -0.250 0.000 0.201 24 D C 2.556 178.776 176.300 -0.134 0.000 0.980 24 D CA 3.241 57.135 54.000 -0.177 0.000 0.842 24 D CB -0.001 40.674 40.800 -0.208 0.000 0.948 24 D HN -0.459 8.018 8.370 0.178 0.000 0.472 25 H N 0.382 119.383 119.070 -0.114 0.000 2.307 25 H HA -0.107 4.390 4.556 -0.098 0.000 0.303 25 H C 2.353 177.658 175.328 -0.038 0.000 1.073 25 H CA 2.664 58.671 56.048 -0.067 0.000 1.338 25 H CB 0.390 30.142 29.762 -0.018 0.000 1.389 25 H HN -0.058 8.273 8.280 0.123 0.023 0.503 26 L N -1.717 119.536 121.223 0.051 0.000 2.156 26 L HA -0.084 4.151 4.340 -0.175 0.000 0.208 26 L C 2.318 179.153 176.870 -0.058 0.000 1.095 26 L CA 2.311 57.086 54.840 -0.109 0.000 0.770 26 L CB -1.099 40.834 42.059 -0.211 0.000 0.914 26 L HN 0.045 8.213 8.230 0.081 0.111 0.439 27 N N -1.270 117.385 118.700 -0.074 0.000 2.331 27 N HA -0.272 4.396 4.740 -0.120 0.000 0.180 27 N C 2.250 177.798 175.510 0.063 0.000 1.019 27 N CA 2.947 55.931 53.050 -0.109 0.000 0.881 27 N CB 0.315 38.556 38.487 -0.410 0.000 0.972 27 N HN 0.474 8.666 8.380 -0.097 0.130 0.435 28 Y N -2.131 118.113 120.300 -0.094 0.000 2.476 28 Y HA 0.057 4.569 4.550 -0.064 0.000 0.283 28 Y C 1.828 177.716 175.900 -0.021 0.000 1.109 28 Y CA 1.797 59.867 58.100 -0.050 0.000 1.246 28 Y CB 0.351 38.791 38.460 -0.034 0.000 1.068 28 Y HN -0.657 7.643 8.280 0.267 0.140 0.552 29 T N 0.200 114.839 114.554 0.141 0.000 2.564 29 T HA -0.372 4.036 4.350 0.097 0.000 0.259 29 T C 1.829 176.533 174.700 0.006 0.000 1.087 29 T CA 2.992 65.133 62.100 0.069 0.000 1.184 29 T CB 0.041 68.920 68.868 0.018 0.000 0.864 29 T HN -0.489 7.750 8.240 0.156 0.094 0.403 30 L N -0.921 120.287 121.223 -0.026 0.000 2.298 30 L HA -0.024 4.298 4.340 -0.029 0.000 0.209 30 L C 0.064 176.907 176.870 -0.045 0.000 1.084 30 L CA 0.634 55.452 54.840 -0.036 0.000 0.816 30 L CB 0.931 42.963 42.059 -0.045 0.000 0.967 30 L HN -0.617 7.679 8.230 -0.040 -0.089 0.460 31 T N -3.182 111.341 114.554 -0.051 0.000 4.331 31 T HA -0.381 4.080 4.350 -0.070 -0.153 0.323 31 T C -1.310 173.362 174.700 -0.045 0.000 0.836 31 T CA 1.476 63.537 62.100 -0.065 0.000 1.985 31 T CB -2.046 66.763 68.868 -0.099 0.000 1.919 31 T HN -0.218 8.142 8.240 -0.046 -0.147 0.905 32 D N -0.336 120.044 120.400 -0.033 0.000 2.387 32 D HA 0.156 4.784 4.640 -0.020 0.000 0.255 32 D C -0.388 175.910 176.300 -0.003 0.000 1.081 32 D CA -1.001 52.988 54.000 -0.019 0.000 0.994 32 D CB 2.097 42.885 40.800 -0.019 0.000 1.127 32 D HN -0.743 7.969 8.370 -0.038 -0.364 0.513 33 D N -0.296 120.105 120.400 0.003 0.000 2.264 33 D HA -0.217 4.439 4.640 0.027 0.000 0.208 33 D C 1.801 178.115 176.300 0.023 0.000 0.966 33 D CA 2.950 56.959 54.000 0.015 0.000 0.864 33 D CB 0.263 41.065 40.800 0.004 0.000 0.933 33 D HN 0.187 8.555 8.370 -0.003 0.000 0.499 34 Q N -2.368 117.439 119.800 0.013 0.000 2.014 34 Q HA -0.393 3.960 4.340 0.021 0.000 0.207 34 Q C 1.821 177.842 176.000 0.035 0.000 0.993 34 Q CA 4.012 59.826 55.803 0.018 0.000 0.850 34 Q CB -0.429 28.312 28.738 0.006 0.000 0.916 34 Q HN 0.357 8.595 8.270 0.004 0.034 0.417 35 E N -1.556 118.657 120.200 0.022 0.000 2.150 35 E HA -0.306 4.070 4.350 0.043 0.000 0.193 35 E C 1.851 178.531 176.600 0.134 0.000 0.985 35 E CA 2.727 59.153 56.400 0.043 0.000 0.814 35 E CB -1.035 28.652 29.700 -0.022 0.000 0.752 35 E HN -0.220 8.140 8.360 0.000 0.000 0.466 36 L N 0.395 121.698 121.223 0.133 0.000 2.056 36 L HA -0.238 4.324 4.340 0.370 0.000 0.207 36 L C 2.328 179.305 176.870 0.178 0.000 1.078 36 L CA 2.603 57.572 54.840 0.216 0.000 0.749 36 L CB 0.169 42.321 42.059 0.156 0.000 0.901 36 L HN -0.824 7.342 8.230 0.081 0.112 0.433 37 I N -1.591 119.038 120.570 0.098 0.000 2.617 37 I HA -0.481 3.712 4.170 0.039 0.000 0.256 37 I C 1.200 177.373 176.117 0.092 0.000 1.167 37 I CA 3.091 64.429 61.300 0.063 0.000 1.469 37 I CB -0.033 37.979 38.000 0.019 0.000 1.098 37 I HN 0.632 8.784 8.210 0.076 0.104 0.436 38 N N 0.804 119.561 118.700 0.095 0.000 2.173 38 N HA -0.184 4.589 4.740 0.056 0.000 0.184 38 N C 2.045 177.581 175.510 0.043 0.000 1.025 38 N CA 2.934 56.030 53.050 0.076 0.000 0.852 38 N CB -0.448 38.099 38.487 0.100 0.000 0.998 38 N HN -0.318 8.006 8.380 0.098 0.115 0.427 39 M N 0.293 119.964 119.600 0.119 0.000 2.202 39 M HA -0.376 4.107 4.480 0.005 0.000 0.262 39 M C 2.050 178.327 176.300 -0.039 0.000 1.063 39 M CA 3.873 59.230 55.300 0.094 0.000 1.097 39 M CB -0.087 32.717 32.600 0.339 0.000 1.382 39 M HN 0.381 8.662 8.290 0.175 0.113 0.413 40 Y N -0.623 119.636 120.300 -0.069 0.000 2.163 40 Y HA -0.408 4.071 4.550 -0.118 0.000 0.288 40 Y C 1.430 177.257 175.900 -0.122 0.000 1.136 40 Y CA 4.602 62.646 58.100 -0.094 0.000 1.147 40 Y CB 0.044 38.473 38.460 -0.051 0.000 0.987 40 Y HN -0.546 7.841 8.280 0.218 0.024 0.509 41 R N -1.281 119.271 120.500 0.087 0.000 2.062 41 R HA -0.401 3.971 4.340 0.054 0.000 0.229 41 R C 2.295 178.531 176.300 -0.108 0.000 1.128 41 R CA 2.956 59.068 56.100 0.020 0.000 0.960 41 R CB -0.494 29.837 30.300 0.053 0.000 0.855 41 R HN -0.593 7.748 8.270 0.118 0.000 0.432 42 A N -1.401 121.233 122.820 -0.310 0.000 1.902 42 A HA -0.309 3.783 4.320 -0.379 0.000 0.217 42 A C 1.465 178.613 177.584 -0.727 0.000 1.181 42 A CA 3.233 54.847 52.037 -0.704 0.000 0.623 42 A CB -0.724 17.379 19.000 -1.495 0.000 0.818 42 A HN 0.382 8.371 8.150 -0.268 0.000 0.443 43 A N -2.060 120.398 122.820 -0.603 0.000 1.902 43 A HA -0.325 3.984 4.320 -0.019 0.000 0.217 43 A C 2.003 179.489 177.584 -0.164 0.000 1.181 43 A CA 3.156 55.054 52.037 -0.233 0.000 0.623 43 A CB -0.677 18.207 19.000 -0.193 0.000 0.818 43 A HN 0.102 7.802 8.150 -0.565 0.112 0.443 44 D N -1.952 118.316 120.400 -0.220 0.000 2.117 44 D HA -0.227 4.303 4.640 -0.183 0.000 0.198 44 D C 2.164 178.405 176.300 -0.098 0.000 0.982 44 D CA 3.208 57.099 54.000 -0.180 0.000 0.828 44 D CB 0.200 40.879 40.800 -0.201 0.000 0.967 44 D HN -0.471 7.741 8.370 -0.263 0.000 0.464 45 H N 0.461 119.465 119.070 -0.111 0.000 2.321 45 H HA -0.201 4.326 4.556 -0.048 0.000 0.300 45 H C 2.721 178.030 175.328 -0.033 0.000 1.087 45 H CA 3.940 59.948 56.048 -0.067 0.000 1.319 45 H CB 0.348 30.065 29.762 -0.074 0.000 1.379 45 H HN 0.104 8.263 8.280 -0.024 0.106 0.501 46 R N -1.662 118.915 120.500 0.129 0.000 2.081 46 R HA -0.279 4.139 4.340 0.130 0.000 0.235 46 R C 2.542 178.890 176.300 0.081 0.000 1.131 46 R CA 3.405 59.586 56.100 0.135 0.000 0.960 46 R CB -0.453 30.001 30.300 0.258 0.000 0.856 46 R HN 0.282 8.596 8.270 0.073 0.000 0.436 47 R N -0.637 119.888 120.500 0.041 0.000 2.075 47 R HA -0.212 4.137 4.340 0.015 0.000 0.232 47 R C 2.204 178.502 176.300 -0.003 0.000 1.126 47 R CA 2.663 58.767 56.100 0.006 0.000 0.963 47 R CB -0.465 29.816 30.300 -0.031 0.000 0.858 47 R HN -0.248 8.039 8.270 0.027 0.000 0.435 48 A N -1.005 121.810 122.820 -0.008 0.000 1.929 48 A HA -0.093 4.213 4.320 -0.024 0.000 0.216 48 A C 2.427 180.023 177.584 0.019 0.000 1.176 48 A CA 2.984 55.013 52.037 -0.014 0.000 0.628 48 A CB -0.782 18.186 19.000 -0.052 0.000 0.816 48 A HN 0.499 8.529 8.150 -0.013 0.112 0.444 49 E N -1.051 119.185 120.200 0.060 0.000 2.072 49 E HA -0.309 4.081 4.350 0.066 0.000 0.191 49 E C 2.224 178.842 176.600 0.030 0.000 0.985 49 E CA 3.332 59.772 56.400 0.066 0.000 0.801 49 E CB 0.069 29.825 29.700 0.093 0.000 0.750 49 E HN 0.109 8.403 8.360 0.080 0.114 0.452 50 L N -1.837 119.400 121.223 0.023 0.000 2.027 50 L HA -0.277 4.064 4.340 0.001 0.000 0.206 50 L C 2.754 179.616 176.870 -0.013 0.000 1.074 50 L CA 3.073 57.915 54.840 0.003 0.000 0.745 50 L CB 0.053 42.115 42.059 0.004 0.000 0.898 50 L HN -0.270 7.980 8.230 0.033 0.000 0.433 51 V N -0.981 118.925 119.914 -0.012 0.000 2.548 51 V HA -0.299 3.803 4.120 -0.031 0.000 0.249 51 V C 0.792 176.874 176.094 -0.019 0.000 1.055 51 V CA 2.535 64.822 62.300 -0.022 0.000 1.065 51 V CB -0.205 31.605 31.823 -0.022 0.000 0.681 51 V HN -0.466 7.721 8.190 -0.006 0.000 0.462 52 S N -2.876 112.819 115.700 -0.009 0.000 2.573 52 S HA 0.093 4.556 4.470 -0.011 0.000 0.244 52 S C 0.042 174.641 174.600 -0.001 0.000 0.984 52 S CA -0.664 57.532 58.200 -0.006 0.000 1.001 52 S CB -0.529 62.671 63.200 -0.001 0.000 0.788 52 S HN -0.081 8.120 8.310 -0.003 0.107 0.456 53 G N 1.338 110.134 108.800 -0.007 0.000 2.487 53 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 53 G HA3 0.368 4.419 3.960 -0.004 -0.093 0.212 53 G C -0.979 173.911 174.900 -0.017 0.000 1.988 53 G CA -0.063 45.033 45.100 -0.006 0.000 0.724 53 G HN -0.778 7.413 8.290 -0.014 0.091 0.755 54 G N 0.456 109.239 108.800 -0.028 0.000 2.608 54 G HA2 0.168 4.104 3.960 -0.041 0.000 0.285 54 G HA3 0.168 4.110 3.960 -0.031 0.000 0.285 54 G C -0.715 174.142 174.900 -0.072 0.000 1.407 54 G CA 0.093 45.169 45.100 -0.041 0.000 1.276 54 G HN -0.254 8.020 8.290 -0.028 0.000 0.587 55 R N 3.323 123.757 120.500 -0.110 0.000 2.537 55 R HA -0.011 4.230 4.340 -0.165 0.000 0.280 55 R C 0.036 176.196 176.300 -0.234 0.000 1.058 55 R CA -0.151 55.833 56.100 -0.194 0.000 1.057 55 R CB 0.253 30.390 30.300 -0.271 0.000 0.973 55 R HN 0.013 8.225 8.270 -0.097 0.000 0.438 56 L N 2.327 123.410 121.223 -0.232 0.000 2.331 56 L HA 0.291 4.564 4.340 -0.112 0.000 0.275 56 L C -0.234 176.500 176.870 -0.227 0.000 1.022 56 L CA -0.432 54.312 54.840 -0.161 0.000 0.812 56 L CB 1.265 43.286 42.059 -0.064 0.000 1.257 56 L HN 0.147 8.251 8.230 -0.210 0.000 0.435 57 F N 0.000 119.950 119.950 0.001 0.000 2.286 57 F HA 0.000 4.527 4.527 0.000 0.000 0.279 57 F CA 0.000 58.000 58.000 0.000 0.000 1.383 57 F CB 0.000 39.000 39.000 0.000 0.000 1.145 57 F HN 0.000 8.371 8.300 0.118 0.000 0.574