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 1den_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPLRKLcILH RNPGRcYQKI PAFYYNQKKK QcEGFTWSGc GGNSNRFKTI DATA SEQUENCE EEcRRTcIRK 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 P HA 0.093 4.522 4.420 0.013 0.000 0.274 2 P C -1.173 176.128 177.300 0.001 0.000 1.256 2 P CA -0.647 62.459 63.100 0.010 0.000 0.795 2 P CB 0.763 32.474 31.700 0.019 0.000 1.038 3 L N -1.378 119.847 121.223 0.003 0.000 2.469 3 L HA 0.088 4.405 4.340 -0.038 0.000 0.253 3 L C 1.025 177.902 176.870 0.011 0.000 1.143 3 L CA -0.934 53.897 54.840 -0.015 0.000 0.804 3 L CB 0.529 42.567 42.059 -0.035 0.000 1.214 3 L HN 0.038 8.281 8.230 0.022 0.000 0.476 4 R N -0.587 119.921 120.500 0.013 0.000 2.774 4 R HA -0.036 4.324 4.340 0.033 0.000 0.269 4 R C 1.615 177.953 176.300 0.063 0.000 1.068 4 R CA -1.300 54.823 56.100 0.039 0.000 1.180 4 R CB -0.173 30.157 30.300 0.050 0.000 1.077 4 R HN 0.162 8.428 8.270 -0.008 0.000 0.513 5 K N 1.163 121.602 120.400 0.065 0.000 2.148 5 K HA -0.206 4.160 4.320 0.076 0.000 0.204 5 K C 1.883 178.541 176.600 0.097 0.000 1.050 5 K CA 2.638 58.969 56.287 0.074 0.000 0.942 5 K CB -0.671 31.864 32.500 0.058 0.000 0.724 5 K HN 0.423 8.707 8.250 0.055 0.000 0.446 6 L N -0.220 121.068 121.223 0.108 0.000 2.261 6 L HA -0.185 4.219 4.340 0.106 0.000 0.216 6 L C 0.384 177.380 176.870 0.210 0.000 1.114 6 L CA 2.361 57.283 54.840 0.137 0.000 0.777 6 L CB -0.865 41.280 42.059 0.143 0.000 0.910 6 L HN 0.021 8.278 8.230 0.096 0.030 0.440 7 c N -6.864 111.856 118.600 0.199 0.000 2.855 7 c HA 0.019 4.775 4.570 0.310 0.000 0.279 7 c C 0.289 174.520 174.090 0.235 0.000 1.270 7 c CA -0.253 56.215 56.329 0.232 0.000 1.702 7 c CB -1.195 41.380 42.510 0.109 0.000 1.949 7 c HN -0.701 7.423 8.230 0.149 0.195 0.618 8 I N -8.149 112.526 120.570 0.176 0.000 4.453 8 I HA 0.294 4.564 4.170 0.167 0.000 0.342 8 I C 0.228 176.429 176.117 0.141 0.000 1.341 8 I CA -0.521 60.871 61.300 0.154 0.000 1.217 8 I CB 1.357 39.433 38.000 0.127 0.000 1.545 8 I HN -0.171 7.961 8.210 0.155 0.171 0.557 9 L N 0.029 121.333 121.223 0.135 0.000 2.622 9 L HA -0.173 4.234 4.340 0.110 0.000 0.233 9 L C -0.332 176.648 176.870 0.183 0.000 1.156 9 L CA 0.530 55.446 54.840 0.127 0.000 0.866 9 L CB -0.467 41.652 42.059 0.101 0.000 0.980 9 L HN -0.387 7.926 8.230 0.138 0.000 0.448 10 H N -4.192 114.916 119.070 0.064 0.000 4.417 10 H HA -0.346 4.246 4.556 0.060 0.000 0.278 10 H C -0.894 174.433 175.328 -0.001 0.000 0.625 10 H CA 0.430 56.497 56.048 0.033 0.000 0.764 10 H CB 0.072 29.838 29.762 0.007 0.000 1.119 10 H HN -0.450 7.846 8.280 0.170 0.086 0.313 11 R N 7.219 127.484 120.500 -0.393 0.000 2.488 11 R HA -0.187 4.075 4.340 -0.130 0.000 0.306 11 R C -1.561 174.749 176.300 0.017 0.000 1.271 11 R CA -0.415 55.519 56.100 -0.276 0.000 1.022 11 R CB -1.826 28.036 30.300 -0.730 0.000 1.054 11 R HN 0.311 8.135 8.270 -0.744 0.000 0.500 12 N N 4.921 123.715 118.700 0.157 0.000 2.462 12 N HA 0.316 5.138 4.740 0.137 0.000 0.242 12 N C -0.830 174.746 175.510 0.111 0.000 1.010 12 N CA -1.474 51.658 53.050 0.137 0.000 0.939 12 N CB 1.434 39.978 38.487 0.095 0.000 1.127 12 N HN -0.335 8.130 8.380 0.143 0.000 0.509 13 P HA -0.035 4.376 4.420 -0.014 0.000 0.215 13 P C -0.496 176.580 177.300 -0.373 0.000 1.157 13 P CA 0.808 63.839 63.100 -0.114 0.000 0.856 13 P CB 0.644 32.262 31.700 -0.136 0.000 0.786 14 G N -2.252 106.390 108.800 -0.263 0.000 2.440 14 G HA2 -0.230 3.613 3.960 -0.194 0.000 0.684 14 G HA3 -0.230 3.460 3.960 -0.366 0.050 0.684 14 G C -1.515 173.231 174.900 -0.257 0.000 1.309 14 G CA -0.947 43.987 45.100 -0.275 0.000 0.931 14 G HN -0.452 7.736 8.290 -0.169 0.000 0.612 15 R N -0.215 120.162 120.500 -0.205 0.000 2.870 15 R HA 0.167 4.368 4.340 -0.232 0.000 0.254 15 R C -0.952 175.264 176.300 -0.141 0.000 1.392 15 R CA 0.460 56.454 56.100 -0.177 0.000 1.322 15 R CB -0.967 29.267 30.300 -0.111 0.000 1.205 15 R HN 0.472 8.633 8.270 -0.182 0.000 0.597 16 c N 1.650 120.154 118.600 -0.160 0.000 4.183 16 c HA 0.125 4.734 4.570 0.065 0.000 0.332 16 c C -1.236 172.927 174.090 0.122 0.000 2.007 16 c CA -0.562 55.751 56.329 -0.026 0.000 1.657 16 c CB 0.913 43.352 42.510 -0.119 0.000 3.022 16 c HN 0.305 8.380 8.230 -0.257 0.000 0.579 17 Y N 1.580 121.839 120.300 -0.069 0.000 2.642 17 Y HA -0.347 4.179 4.550 -0.041 0.000 0.036 17 Y C -1.067 174.830 175.900 -0.005 0.000 1.839 17 Y CA -0.063 58.015 58.100 -0.036 0.000 1.317 17 Y CB -0.416 38.029 38.460 -0.025 0.000 1.971 17 Y HN 0.060 8.178 8.280 -0.271 0.000 0.275 18 Q N 2.530 122.388 119.800 0.096 0.000 3.180 18 Q HA -0.421 4.138 4.340 0.057 -0.184 0.201 18 Q C -1.124 174.958 176.000 0.137 0.000 1.677 18 Q CA 1.560 57.416 55.803 0.089 0.000 0.431 18 Q CB 0.082 28.861 28.738 0.069 0.000 0.921 18 Q HN 0.311 8.579 8.270 -0.003 0.000 0.437 19 K N 5.431 125.947 120.400 0.193 0.000 2.479 19 K HA 0.158 4.536 4.320 0.097 0.000 0.175 19 K C -1.088 175.527 176.600 0.024 0.000 1.873 19 K CA 0.704 57.098 56.287 0.179 0.000 1.147 19 K CB 2.706 35.407 32.500 0.335 0.000 1.777 19 K HN 0.659 9.053 8.250 0.240 0.000 0.558 20 I N 1.691 122.236 120.570 -0.041 0.000 2.917 20 I HA 0.353 4.356 4.170 -0.280 0.000 0.292 20 I C -2.390 173.570 176.117 -0.262 0.000 1.510 20 I CA -2.569 58.517 61.300 -0.356 0.000 0.858 20 I CB 1.194 38.566 38.000 -1.047 0.000 1.862 20 I HN -0.661 7.633 8.210 0.140 0.000 0.615 21 P HA 0.076 4.428 4.420 -0.297 -0.110 0.271 21 P C -1.143 176.059 177.300 -0.164 0.000 1.220 21 P CA -0.549 62.428 63.100 -0.204 0.000 0.768 21 P CB -0.185 31.427 31.700 -0.147 0.000 0.848 22 A N 2.137 124.862 122.820 -0.158 0.000 4.729 22 A HA 0.305 4.655 4.320 0.049 0.000 0.170 22 A C -2.279 175.344 177.584 0.065 0.000 0.741 22 A CA -0.456 51.629 52.037 0.081 0.000 0.936 22 A CB 2.157 21.322 19.000 0.275 0.000 1.982 22 A HN 0.651 8.622 8.150 -0.299 0.000 0.938 23 F N -5.077 115.233 119.950 0.600 0.000 2.650 23 F HA 0.721 5.776 4.527 0.589 -0.175 0.320 23 F C -1.808 174.162 175.800 0.284 0.000 1.091 23 F CA -1.227 57.079 58.000 0.510 0.000 0.962 23 F CB 5.255 44.411 39.000 0.260 0.000 1.363 23 F HN 0.036 8.838 8.300 0.836 0.000 0.482 24 Y N -4.183 116.190 120.300 0.121 0.000 2.562 24 Y HA 0.476 5.267 4.550 0.011 -0.234 0.345 24 Y C -3.003 172.954 175.900 0.095 0.000 1.045 24 Y CA -2.472 55.562 58.100 -0.111 0.000 1.028 24 Y CB 3.367 41.491 38.460 -0.561 0.000 1.297 24 Y HN 1.061 9.594 8.280 0.422 0.000 0.463 25 Y N 3.823 123.891 120.300 -0.387 0.000 2.531 25 Y HA -0.034 4.257 4.550 -0.432 0.000 0.347 25 Y C -1.282 174.205 175.900 -0.688 0.000 1.024 25 Y CA -0.634 57.191 58.100 -0.458 0.000 1.306 25 Y CB 0.102 38.425 38.460 -0.228 0.000 1.149 25 Y HN -0.344 8.279 8.280 0.172 -0.239 0.527 26 N N 7.455 125.572 118.700 -0.973 0.000 2.401 26 N HA 0.005 4.369 4.740 -0.627 0.000 0.255 26 N C -0.310 174.763 175.510 -0.728 0.000 1.110 26 N CA -0.758 51.835 53.050 -0.763 0.000 0.949 26 N CB 0.645 38.839 38.487 -0.488 0.000 1.110 26 N HN 0.312 8.304 8.380 -0.647 0.000 0.490 27 Q N 5.325 124.773 119.800 -0.587 0.000 2.404 27 Q HA 0.018 3.901 4.340 -0.762 0.000 0.272 27 Q C -0.632 175.227 176.000 -0.235 0.000 0.939 27 Q CA 0.913 56.414 55.803 -0.503 0.000 0.945 27 Q CB -1.398 27.157 28.738 -0.306 0.000 1.195 27 Q HN 0.658 8.710 8.270 -0.363 0.000 0.415 28 K N -2.605 117.672 120.400 -0.204 0.000 2.826 28 K HA 0.041 4.314 4.320 -0.077 0.000 0.195 28 K C 0.143 176.691 176.600 -0.086 0.000 1.516 28 K CA 0.567 56.794 56.287 -0.100 0.000 1.213 28 K CB 1.362 33.830 32.500 -0.053 0.000 1.762 28 K HN -0.003 8.020 8.250 -0.280 0.059 0.583 29 K N 0.831 121.165 120.400 -0.109 0.000 2.076 29 K HA -0.126 4.169 4.320 -0.043 0.000 0.204 29 K C 0.087 176.651 176.600 -0.060 0.000 1.051 29 K CA 1.164 57.406 56.287 -0.074 0.000 0.949 29 K CB 1.105 33.555 32.500 -0.083 0.000 0.726 29 K HN -0.569 7.740 8.250 -0.160 -0.156 0.443 30 K N -2.856 117.479 120.400 -0.109 0.000 3.549 30 K HA -0.378 3.998 4.320 -0.005 -0.059 0.275 30 K C -2.510 174.167 176.600 0.129 0.000 1.060 30 K CA 0.860 57.161 56.287 0.024 0.000 0.812 30 K CB -2.492 30.024 32.500 0.027 0.000 1.374 30 K HN -0.101 8.013 8.250 -0.226 0.000 0.455 31 Q N -4.197 115.689 119.800 0.143 0.000 2.959 31 Q HA 0.122 4.512 4.340 0.083 0.000 0.288 31 Q C -2.712 173.322 176.000 0.056 0.000 0.911 31 Q CA -0.508 55.346 55.803 0.085 0.000 0.800 31 Q CB 3.706 32.447 28.738 0.005 0.000 1.645 31 Q HN -0.701 7.598 8.270 0.047 0.000 0.454 32 c N 3.305 121.904 118.600 -0.002 0.000 2.442 32 c HA 0.215 4.912 4.570 -0.067 -0.167 0.362 32 c C 0.050 174.220 174.090 0.133 0.000 1.242 32 c CA 0.318 56.644 56.329 -0.004 0.000 1.741 32 c CB -2.127 40.356 42.510 -0.044 0.000 2.378 32 c HN 0.750 8.943 8.230 -0.060 0.000 0.549 33 E N 7.840 128.052 120.200 0.020 0.000 2.283 33 E HA 0.185 4.694 4.350 0.266 0.000 0.267 33 E C -0.360 176.459 176.600 0.365 0.000 1.045 33 E CA -1.123 55.385 56.400 0.179 0.000 0.884 33 E CB 3.740 33.468 29.700 0.047 0.000 1.106 33 E HN 0.491 8.652 8.360 -0.333 0.000 0.408 34 G N 0.006 108.933 108.800 0.213 0.000 2.467 34 G HA2 0.157 3.903 3.960 -0.540 0.000 0.257 34 G HA3 0.157 3.849 3.960 -0.447 0.000 0.257 34 G C -1.690 173.351 174.900 0.235 0.000 1.227 34 G CA -0.085 44.931 45.100 -0.141 0.000 0.835 34 G HN 0.146 8.560 8.290 0.207 0.000 0.556 35 F N -0.959 118.964 119.950 -0.044 0.000 2.619 35 F HA 0.389 4.911 4.527 -0.007 0.000 0.308 35 F C -2.990 172.802 175.800 -0.015 0.000 1.097 35 F CA -2.819 55.190 58.000 0.015 0.000 0.953 35 F CB 2.308 41.342 39.000 0.056 0.000 1.287 35 F HN 0.197 8.517 8.300 0.240 0.124 0.446 36 T N 3.953 118.310 114.554 -0.329 0.000 2.743 36 T HA 0.105 4.234 4.350 -0.369 0.000 0.292 36 T C -1.978 172.457 174.700 -0.441 0.000 0.972 36 T CA -0.287 61.595 62.100 -0.363 0.000 0.967 36 T CB 0.365 69.137 68.868 -0.159 0.000 0.926 36 T HN 0.140 8.295 8.240 -0.141 0.000 0.459 37 W N 8.474 129.344 121.300 -0.717 0.000 2.218 37 W HA -0.037 4.309 4.660 -0.522 0.000 0.326 37 W C 0.649 177.015 176.519 -0.254 0.000 1.276 37 W CA -0.058 56.984 57.345 -0.505 0.000 1.210 37 W CB 1.879 31.094 29.460 -0.407 0.000 1.143 37 W HN 0.304 8.261 8.180 -0.372 0.000 0.563 38 S N 7.640 123.232 115.700 -0.180 0.000 2.396 38 S HA -0.239 4.229 4.470 -0.113 -0.066 0.204 38 S C 0.455 175.022 174.600 -0.055 0.000 1.060 38 S CA 2.658 60.730 58.200 -0.213 0.000 1.098 38 S CB 0.496 63.460 63.200 -0.394 0.000 1.022 38 S HN -0.152 7.747 8.310 -0.503 0.109 0.413 39 G N -0.403 108.144 108.800 -0.421 0.000 4.187 39 G HA2 -0.084 4.134 3.960 0.431 0.000 0.174 39 G HA3 -0.084 3.886 3.960 0.016 0.000 0.174 39 G C -1.779 172.979 174.900 -0.237 0.000 0.947 39 G CA 0.243 45.309 45.100 -0.057 0.000 0.940 39 G HN 0.166 7.919 8.290 -0.896 0.000 0.410 40 c N -0.374 117.967 118.600 -0.431 0.000 3.079 40 c HA 0.487 4.927 4.570 -0.217 0.000 0.246 40 c C -0.972 172.940 174.090 -0.297 0.000 1.025 40 c CA -2.018 54.152 56.329 -0.266 0.000 1.081 40 c CB -0.220 42.237 42.510 -0.088 0.000 1.757 40 c HN -0.364 7.567 8.230 -0.498 0.000 0.646 41 G N 0.511 109.040 108.800 -0.453 0.000 2.325 41 G HA2 0.041 3.886 3.960 -0.192 0.000 0.295 41 G HA3 0.041 3.832 3.960 -0.282 0.000 0.295 41 G C -1.626 173.053 174.900 -0.368 0.000 1.274 41 G CA 0.691 45.601 45.100 -0.317 0.000 0.857 41 G HN -0.281 7.567 8.290 -0.737 0.000 0.499 42 G N -1.606 107.067 108.800 -0.212 0.000 2.710 42 G HA2 -0.233 3.685 3.960 -0.084 0.000 0.668 42 G HA3 -0.233 3.825 3.960 -0.161 -0.194 0.668 42 G C -1.590 173.308 174.900 -0.005 0.000 1.320 42 G CA -0.479 44.551 45.100 -0.116 0.000 0.860 42 G HN -0.212 7.979 8.290 -0.165 0.000 0.538 43 N N 1.122 119.859 118.700 0.061 0.000 1.759 43 N HA 0.313 5.087 4.740 0.058 0.000 0.238 43 N C -0.131 175.449 175.510 0.117 0.000 1.121 43 N CA 0.431 53.528 53.050 0.079 0.000 1.044 43 N CB 1.183 39.720 38.487 0.083 0.000 1.412 43 N HN 0.133 8.563 8.380 0.082 0.000 0.473 44 S N -0.202 115.567 115.700 0.115 0.000 3.894 44 S HA 0.053 4.595 4.470 0.120 0.000 0.189 44 S C -0.483 174.159 174.600 0.070 0.000 1.096 44 S CA -0.436 57.819 58.200 0.091 0.000 1.481 44 S CB 1.538 64.762 63.200 0.041 0.000 1.321 44 S HN 0.051 8.423 8.310 0.102 0.000 0.828 45 N N 2.040 120.738 118.700 -0.004 0.000 2.685 45 N HA -0.463 4.387 4.740 0.075 -0.065 0.251 45 N C -1.330 174.084 175.510 -0.160 0.000 1.020 45 N CA 1.003 54.053 53.050 0.000 0.000 0.762 45 N CB -0.504 38.031 38.487 0.081 0.000 0.958 45 N HN 0.080 8.475 8.380 0.026 0.000 0.539 46 R N -1.917 118.457 120.500 -0.209 0.000 2.196 46 R HA 0.065 4.614 4.340 0.348 0.000 0.340 46 R C -0.906 175.182 176.300 -0.353 0.000 1.043 46 R CA -0.292 55.816 56.100 0.012 0.000 0.883 46 R CB -0.547 29.841 30.300 0.147 0.000 1.078 46 R HN -0.560 7.509 8.270 -0.263 0.043 0.462 47 F N 6.590 126.685 119.950 0.242 0.000 2.562 47 F HA 0.264 4.861 4.527 0.117 0.000 0.319 47 F C -0.318 175.657 175.800 0.292 0.000 1.154 47 F CA -1.075 57.034 58.000 0.182 0.000 0.931 47 F CB 3.387 42.452 39.000 0.108 0.000 1.198 47 F HN 0.696 9.293 8.300 0.495 0.000 0.444 48 K N 2.903 123.514 120.400 0.353 0.000 2.001 48 K HA -0.169 4.369 4.320 0.364 0.000 0.208 48 K C -0.236 176.513 176.600 0.248 0.000 1.048 48 K CA 2.541 59.010 56.287 0.304 0.000 0.932 48 K CB -0.160 32.433 32.500 0.155 0.000 0.715 48 K HN 0.427 8.835 8.250 0.263 0.000 0.437 49 T N -4.620 109.971 114.554 0.061 0.000 2.888 49 T HA 0.193 4.345 4.350 -0.330 0.000 0.284 49 T C 0.263 174.785 174.700 -0.296 0.000 1.017 49 T CA -1.654 60.343 62.100 -0.172 0.000 1.022 49 T CB 2.442 71.258 68.868 -0.087 0.000 1.013 49 T HN -0.568 7.746 8.240 0.124 0.000 0.465 50 I N 2.726 122.989 120.570 -0.513 0.000 2.454 50 I HA -0.465 3.437 4.170 -0.446 0.000 0.254 50 I C 1.605 177.552 176.117 -0.284 0.000 1.156 50 I CA 3.513 64.547 61.300 -0.443 0.000 1.433 50 I CB -0.240 37.488 38.000 -0.452 0.000 1.082 50 I HN 0.607 8.471 8.210 -0.576 0.000 0.432 51 E N -0.406 119.663 120.200 -0.220 0.000 2.028 51 E HA -0.309 3.934 4.350 -0.178 0.000 0.190 51 E C 2.159 178.649 176.600 -0.184 0.000 0.984 51 E CA 3.466 59.762 56.400 -0.173 0.000 0.800 51 E CB -0.538 29.089 29.700 -0.122 0.000 0.758 51 E HN 0.129 8.297 8.360 -0.212 0.065 0.448 52 E N -0.634 119.482 120.200 -0.140 0.000 2.130 52 E HA -0.328 3.983 4.350 -0.065 0.000 0.196 52 E C 1.625 178.082 176.600 -0.238 0.000 0.998 52 E CA 3.106 59.457 56.400 -0.081 0.000 0.806 52 E CB -0.737 28.983 29.700 0.033 0.000 0.738 52 E HN 0.025 8.313 8.360 -0.121 0.000 0.459 53 c N -0.334 118.005 118.600 -0.436 0.000 2.473 53 c HA -0.281 2.834 4.570 -2.425 0.000 0.279 53 c C 1.914 175.503 174.090 -0.834 0.000 1.250 53 c CA 2.428 58.118 56.329 -1.065 0.000 1.713 53 c CB -1.400 40.739 42.510 -0.617 0.000 2.066 53 c HN -0.377 7.580 8.230 -0.284 0.103 0.474 54 R N -0.974 119.221 120.500 -0.510 0.000 2.159 54 R HA -0.375 3.632 4.340 -0.555 0.000 0.237 54 R C 2.887 178.975 176.300 -0.352 0.000 1.131 54 R CA 3.471 59.313 56.100 -0.432 0.000 0.982 54 R CB -0.430 29.695 30.300 -0.292 0.000 0.868 54 R HN -0.090 7.935 8.270 -0.408 0.000 0.453 55 R N -2.410 117.920 120.500 -0.282 0.000 2.117 55 R HA -0.301 3.946 4.340 -0.155 0.000 0.243 55 R C 1.661 177.851 176.300 -0.182 0.000 1.143 55 R CA 3.622 59.610 56.100 -0.187 0.000 0.968 55 R CB -0.109 30.116 30.300 -0.124 0.000 0.863 55 R HN 0.154 8.145 8.270 -0.283 0.109 0.444 56 T N 0.093 114.502 114.554 -0.242 0.000 3.046 56 T HA 0.092 4.381 4.350 -0.102 0.000 0.242 56 T C 1.394 175.936 174.700 -0.263 0.000 1.018 56 T CA 3.537 65.530 62.100 -0.179 0.000 1.131 56 T CB 0.772 69.600 68.868 -0.066 0.000 0.904 56 T HN -0.662 7.319 8.240 -0.357 0.045 0.459 57 c N -0.277 118.032 118.600 -0.484 0.000 2.618 57 c HA 0.043 4.329 4.570 -0.475 0.000 0.264 57 c C 0.103 173.690 174.090 -0.839 0.000 1.334 57 c CA 1.228 57.133 56.329 -0.707 0.000 1.731 57 c CB -0.742 41.181 42.510 -0.977 0.000 1.852 57 c HN 0.023 7.892 8.230 -0.601 0.000 0.566 58 I N -4.774 115.481 120.570 -0.525 0.000 4.456 58 I HA 0.044 4.000 4.170 -0.356 0.000 0.329 58 I C -0.221 175.775 176.117 -0.201 0.000 1.313 58 I CA -1.011 60.077 61.300 -0.353 0.000 1.205 58 I CB 1.318 39.142 38.000 -0.292 0.000 1.179 58 I HN -0.215 7.598 8.210 -0.439 0.134 0.419 59 R N -1.188 119.201 120.500 -0.184 0.000 0.926 59 R HA -0.400 3.942 4.340 -0.112 -0.070 0.433 59 R C -1.528 174.713 176.300 -0.098 0.000 1.365 59 R CA 0.561 56.591 56.100 -0.117 0.000 1.133 59 R CB -0.431 29.819 30.300 -0.083 0.000 3.323 59 R HN -0.674 7.457 8.270 -0.232 0.000 0.520 60 K N 0.000 120.355 120.400 -0.075 0.000 2.780 60 K HA 0.000 4.279 4.320 -0.069 0.000 0.191 60 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 60 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 60 K HN 0.000 8.210 8.250 -0.067 0.000 0.543