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 1qwf_1_A DATA FIRST_RESID 9 DATA SEQUENCE TFVALYDYES RTETDLSFKK GERLQIVNNT EGDWWLAHSL TTGQTGYIPS DATA SEQUENCE NYVAPS 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 9 T HA 0.000 4.449 4.350 0.165 0.000 0.228 9 T C 0.000 174.893 174.700 0.321 0.000 1.109 9 T CA 0.000 62.228 62.100 0.214 0.000 1.349 9 T CB 0.000 68.924 68.868 0.093 0.000 0.612 10 F N 4.721 124.655 119.950 -0.026 0.000 2.541 10 F HA 0.324 4.831 4.527 -0.033 0.000 0.331 10 F C -2.014 173.732 175.800 -0.089 0.000 1.057 10 F CA -1.969 56.005 58.000 -0.043 0.000 0.975 10 F CB 3.666 42.655 39.000 -0.018 0.000 1.246 10 F HN -0.029 8.495 8.300 0.373 0.000 0.484 11 V N 0.152 120.047 119.914 -0.031 0.000 2.444 11 V HA 0.311 4.542 4.120 -0.073 -0.156 0.294 11 V C -1.170 174.812 176.094 -0.188 0.000 1.022 11 V CA -1.884 60.355 62.300 -0.102 0.000 0.850 11 V CB 1.779 33.529 31.823 -0.122 0.000 0.992 11 V HN 0.164 8.284 8.190 -0.116 0.000 0.426 12 A N 7.744 130.409 122.820 -0.258 0.000 2.475 12 A HA 0.315 4.441 4.320 -0.485 -0.098 0.293 12 A C 0.861 178.270 177.584 -0.292 0.000 1.252 12 A CA -0.756 51.047 52.037 -0.391 0.000 0.920 12 A CB -0.581 18.091 19.000 -0.547 0.000 1.125 12 A HN 0.030 8.059 8.150 -0.202 0.000 0.528 13 L N 3.244 124.160 121.223 -0.510 0.000 2.171 13 L HA -0.432 3.556 4.340 -0.585 0.000 0.216 13 L C -0.557 175.693 176.870 -1.034 0.000 1.084 13 L CA 2.931 57.201 54.840 -0.951 0.000 0.771 13 L CB 0.049 41.151 42.059 -1.595 0.000 0.890 13 L HN 0.029 7.925 8.230 -0.459 0.059 0.437 14 Y N -8.602 111.738 120.300 0.067 0.000 2.728 14 Y HA 0.113 4.726 4.550 0.106 0.000 0.330 14 Y C -2.272 173.917 175.900 0.481 0.000 1.234 14 Y CA -2.745 55.448 58.100 0.155 0.000 1.070 14 Y CB 1.911 40.335 38.460 -0.060 0.000 1.300 14 Y HN -0.807 7.252 8.280 -0.317 0.031 0.467 15 D N -0.455 120.282 120.400 0.561 0.000 2.343 15 D HA -0.098 4.913 4.640 0.555 -0.038 0.255 15 D C -1.360 175.153 176.300 0.354 0.000 1.187 15 D CA 0.730 54.997 54.000 0.445 0.000 0.875 15 D CB -0.073 40.867 40.800 0.233 0.000 1.136 15 D HN 0.068 8.716 8.370 0.464 0.000 0.469 16 Y N 4.352 124.452 120.300 -0.333 0.000 2.326 16 Y HA 0.073 4.362 4.550 -0.435 0.000 0.337 16 Y C -1.585 173.987 175.900 -0.546 0.000 1.023 16 Y CA -1.273 56.372 58.100 -0.759 0.000 1.143 16 Y CB 2.198 39.557 38.460 -1.834 0.000 1.183 16 Y HN -0.125 7.824 8.280 -0.383 0.102 0.485 17 E N 7.969 127.598 120.200 -0.952 0.000 2.014 17 E HA 0.131 4.126 4.350 -0.593 0.000 0.275 17 E C -1.007 174.923 176.600 -1.117 0.000 0.997 17 E CA -1.474 54.461 56.400 -0.775 0.000 0.804 17 E CB 0.618 30.097 29.700 -0.368 0.000 1.090 17 E HN 0.245 8.226 8.360 -0.631 0.000 0.401 18 S N 4.830 119.950 115.700 -0.967 0.000 2.608 18 S HA -0.056 4.026 4.470 -0.646 0.000 0.261 18 S C 0.368 174.801 174.600 -0.279 0.000 1.314 18 S CA 0.096 57.954 58.200 -0.570 0.000 0.992 18 S CB 0.978 64.046 63.200 -0.220 0.000 0.935 18 S HN -0.032 7.825 8.310 -0.756 0.000 0.564 19 R N -1.252 119.164 120.500 -0.139 0.000 2.538 19 R HA 0.250 4.523 4.340 -0.111 0.000 0.372 19 R C -1.344 174.914 176.300 -0.070 0.000 0.950 19 R CA 0.053 56.091 56.100 -0.103 0.000 1.168 19 R CB 0.901 31.147 30.300 -0.089 0.000 1.542 19 R HN 0.544 8.765 8.270 -0.081 0.000 0.536 20 T N -2.194 112.330 114.554 -0.051 0.000 2.762 20 T HA 0.123 4.452 4.350 -0.034 0.000 0.301 20 T C -0.536 174.163 174.700 -0.001 0.000 1.299 20 T CA -1.572 60.509 62.100 -0.031 0.000 1.005 20 T CB 2.093 70.935 68.868 -0.043 0.000 1.377 20 T HN -0.913 7.300 8.240 -0.044 0.000 0.504 21 E N -0.210 119.995 120.200 0.008 0.000 2.482 21 E HA -0.143 4.222 4.350 0.025 0.000 0.196 21 E C 0.210 176.849 176.600 0.065 0.000 1.047 21 E CA 1.480 57.898 56.400 0.029 0.000 0.869 21 E CB 0.199 29.912 29.700 0.021 0.000 0.836 21 E HN 0.365 8.725 8.360 -0.001 0.000 0.520 22 T N -4.676 109.924 114.554 0.077 0.000 3.219 22 T HA 0.027 4.479 4.350 0.170 0.000 0.249 22 T C -0.836 174.018 174.700 0.256 0.000 1.099 22 T CA -0.138 62.057 62.100 0.158 0.000 0.988 22 T CB -0.844 68.091 68.868 0.112 0.000 0.999 22 T HN -0.275 7.931 8.240 0.042 0.060 0.550 23 D N 0.494 121.013 120.400 0.200 0.000 2.654 23 D HA 0.249 5.165 4.640 0.392 -0.041 0.231 23 D C -2.453 173.972 176.300 0.207 0.000 1.239 23 D CA 0.169 54.350 54.000 0.302 0.000 0.790 23 D CB 3.795 44.820 40.800 0.375 0.000 1.480 23 D HN -0.695 7.646 8.370 0.128 0.106 0.442 24 L N 0.243 121.617 121.223 0.252 0.000 2.346 24 L HA 0.254 4.635 4.340 0.067 0.000 0.276 24 L C -1.077 175.852 176.870 0.098 0.000 1.006 24 L CA -0.964 53.962 54.840 0.143 0.000 0.817 24 L CB 3.211 45.359 42.059 0.148 0.000 1.272 24 L HN -0.189 8.191 8.230 0.360 0.066 0.421 25 S N 2.913 118.563 115.700 -0.084 0.000 2.545 25 S HA 0.221 4.447 4.470 -0.603 -0.117 0.275 25 S C -0.747 173.788 174.600 -0.110 0.000 1.299 25 S CA -0.102 57.912 58.200 -0.311 0.000 1.048 25 S CB 0.725 63.735 63.200 -0.317 0.000 0.938 25 S HN -0.224 8.045 8.310 -0.068 0.000 0.496 26 F N 0.544 120.582 119.950 0.147 0.000 2.661 26 F HA 0.624 5.308 4.527 0.087 -0.105 0.347 26 F C -1.026 174.854 175.800 0.133 0.000 1.086 26 F CA -2.754 55.325 58.000 0.130 0.000 1.016 26 F CB 1.610 40.701 39.000 0.151 0.000 1.368 26 F HN -0.260 7.423 8.300 -1.127 -0.059 0.505 27 K N -1.986 118.681 120.400 0.445 0.000 2.316 27 K HA 0.319 4.944 4.320 0.289 -0.132 0.234 27 K C -1.233 175.548 176.600 0.303 0.000 1.054 27 K CA -2.222 54.248 56.287 0.306 0.000 0.879 27 K CB 3.314 35.919 32.500 0.174 0.000 1.252 27 K HN -0.043 8.651 8.250 0.407 -0.200 0.471 28 K N 1.488 122.021 120.400 0.221 0.000 2.383 28 K HA -0.257 4.394 4.320 0.133 -0.251 0.286 28 K C 1.220 177.863 176.600 0.072 0.000 1.051 28 K CA 0.933 57.307 56.287 0.144 0.000 0.974 28 K CB -0.372 32.216 32.500 0.146 0.000 0.968 28 K HN -0.049 8.688 8.250 0.201 -0.366 0.475 29 G N 6.285 115.095 108.800 0.016 0.000 2.195 29 G HA2 -0.471 3.470 3.960 -0.031 0.000 0.246 29 G HA3 -0.471 3.496 3.960 0.012 0.000 0.246 29 G C -1.296 173.610 174.900 0.011 0.000 0.984 29 G CA -0.263 44.836 45.100 -0.001 0.000 0.633 29 G HN 0.428 8.705 8.290 -0.021 0.000 0.525 30 E N 1.320 121.543 120.200 0.037 0.000 2.376 30 E HA -0.116 4.264 4.350 0.049 0.000 0.266 30 E C -0.524 176.080 176.600 0.007 0.000 1.009 30 E CA -0.217 56.212 56.400 0.049 0.000 0.902 30 E CB 1.202 30.974 29.700 0.120 0.000 0.972 30 E HN -0.648 7.668 8.360 0.064 0.083 0.439 31 R N 3.339 123.851 120.500 0.022 0.000 2.308 31 R HA 0.660 5.271 4.340 0.018 -0.260 0.305 31 R C -0.267 176.055 176.300 0.037 0.000 1.053 31 R CA -0.163 55.953 56.100 0.027 0.000 0.957 31 R CB 1.173 31.495 30.300 0.036 0.000 1.022 31 R HN 0.199 8.488 8.270 0.032 0.000 0.461 32 L N 1.754 123.005 121.223 0.046 0.000 2.381 32 L HA 0.283 4.651 4.340 0.047 0.000 0.268 32 L C -1.253 175.653 176.870 0.060 0.000 0.997 32 L CA -0.602 54.263 54.840 0.043 0.000 0.818 32 L CB 3.717 45.773 42.059 -0.005 0.000 1.310 32 L HN -0.198 8.076 8.230 0.073 0.000 0.416 33 Q N 3.230 123.070 119.800 0.067 0.000 2.389 33 Q HA 0.091 4.460 4.340 0.048 0.000 0.244 33 Q C -0.520 175.457 176.000 -0.039 0.000 1.056 33 Q CA -0.827 55.004 55.803 0.047 0.000 0.908 33 Q CB 0.469 29.270 28.738 0.105 0.000 1.273 33 Q HN -0.127 8.196 8.270 0.089 0.000 0.471 34 I N 6.050 126.503 120.570 -0.194 0.000 2.872 34 I HA -0.407 3.628 4.170 -0.225 0.000 0.291 34 I C -0.462 175.541 176.117 -0.190 0.000 1.216 34 I CA 1.258 62.365 61.300 -0.323 0.000 1.424 34 I CB -0.822 36.682 38.000 -0.826 0.000 1.351 34 I HN 0.195 8.279 8.210 -0.210 0.000 0.592 35 V N 4.511 124.337 119.914 -0.145 0.000 3.444 35 V HA 0.096 4.152 4.120 -0.106 0.000 0.210 35 V C -0.315 175.710 176.094 -0.115 0.000 1.217 35 V CA 0.187 62.420 62.300 -0.111 0.000 1.302 35 V CB 1.021 32.791 31.823 -0.089 0.000 1.341 35 V HN 0.276 8.393 8.190 -0.121 0.000 0.522 36 N N 1.551 120.207 118.700 -0.075 0.000 2.479 36 N HA 0.190 4.876 4.740 -0.091 0.000 0.261 36 N C -1.547 173.929 175.510 -0.057 0.000 0.979 36 N CA -0.620 52.402 53.050 -0.047 0.000 0.930 36 N CB 1.491 40.001 38.487 0.039 0.000 1.172 36 N HN -0.465 7.881 8.380 -0.056 0.000 0.499 37 N N 3.037 121.554 118.700 -0.305 0.000 2.238 37 N HA 0.161 4.414 4.740 -0.812 0.000 0.235 37 N C -0.761 174.467 175.510 -0.469 0.000 1.209 37 N CA -0.277 52.262 53.050 -0.852 0.000 0.879 37 N CB 0.307 37.834 38.487 -1.600 0.000 1.136 37 N HN 0.449 8.657 8.380 -0.286 0.000 0.517 38 T N -1.299 113.167 114.554 -0.147 0.000 3.044 38 T HA 0.131 4.448 4.350 -0.055 0.000 0.260 38 T C 0.605 175.345 174.700 0.066 0.000 1.019 38 T CA 0.402 62.477 62.100 -0.042 0.000 0.921 38 T CB 0.268 69.107 68.868 -0.049 0.000 1.053 38 T HN -0.311 7.809 8.240 -0.095 0.063 0.533 39 E N 0.857 121.139 120.200 0.137 0.000 2.035 39 E HA 0.038 4.457 4.350 0.115 0.000 0.191 39 E C -0.612 176.107 176.600 0.199 0.000 0.966 39 E CA 0.486 56.984 56.400 0.164 0.000 0.823 39 E CB 0.379 30.202 29.700 0.205 0.000 0.791 39 E HN -0.120 8.278 8.360 0.154 0.054 0.459 40 G N -3.480 105.500 108.800 0.301 0.000 2.672 40 G HA2 0.118 4.218 3.960 0.232 0.000 0.292 40 G HA3 0.118 4.207 3.960 0.215 0.000 0.292 40 G C -2.014 173.119 174.900 0.387 0.000 1.375 40 G CA -0.586 44.683 45.100 0.282 0.000 0.890 40 G HN -0.725 7.802 8.290 0.397 0.000 0.476 41 D N -1.612 118.931 120.400 0.240 0.000 2.254 41 D HA -0.290 4.398 4.640 0.080 0.000 0.201 41 D C 0.019 175.994 176.300 -0.541 0.000 0.998 41 D CA 2.788 56.747 54.000 -0.068 0.000 0.885 41 D CB 0.346 41.066 40.800 -0.133 0.000 0.915 41 D HN 0.039 8.538 8.370 0.215 0.000 0.460 42 W N -1.233 119.940 121.300 -0.211 0.000 2.365 42 W HA 0.076 4.770 4.660 -0.315 -0.223 0.371 42 W C -0.256 176.401 176.519 0.230 0.000 1.006 42 W CA -0.595 56.644 57.345 -0.178 0.000 1.528 42 W CB -0.641 28.688 29.460 -0.218 0.000 1.497 42 W HN -0.590 7.753 8.180 0.345 0.043 0.367 43 W N 2.318 123.814 121.300 0.327 0.000 2.215 43 W HA 0.210 5.201 4.660 0.348 -0.123 0.342 43 W C -0.789 175.893 176.519 0.272 0.000 1.237 43 W CA -2.895 54.620 57.345 0.284 0.000 1.283 43 W CB 0.790 30.260 29.460 0.018 0.000 1.131 43 W HN 0.129 8.048 8.180 -0.436 0.000 0.606 44 L N 0.749 122.056 121.223 0.140 0.000 2.260 44 L HA 0.102 4.078 4.340 -0.607 0.000 0.289 44 L C -2.209 174.606 176.870 -0.092 0.000 1.057 44 L CA -1.137 53.476 54.840 -0.380 0.000 0.811 44 L CB 0.727 42.399 42.059 -0.645 0.000 1.184 44 L HN -0.144 8.211 8.230 0.209 0.000 0.429 45 A N 6.107 128.922 122.820 -0.008 0.000 2.337 45 A HA 0.554 5.048 4.320 0.002 -0.173 0.331 45 A C -2.265 175.368 177.584 0.082 0.000 1.137 45 A CA -2.232 49.828 52.037 0.038 0.000 0.807 45 A CB 3.330 22.373 19.000 0.072 0.000 1.250 45 A HN 0.040 8.201 8.150 0.018 0.000 0.468 46 H N 2.322 121.389 119.070 -0.006 0.000 2.589 46 H HA 0.577 5.293 4.556 0.018 -0.149 0.335 46 H C -0.057 175.290 175.328 0.031 0.000 1.019 46 H CA -1.910 54.144 56.048 0.009 0.000 1.213 46 H CB 2.390 32.144 29.762 -0.013 0.000 1.472 46 H HN 0.186 8.442 8.280 0.139 0.107 0.508 47 S N 7.823 123.232 115.700 -0.486 0.000 2.548 47 S HA 0.177 4.587 4.470 -0.100 0.000 0.277 47 S C -0.243 174.117 174.600 -0.400 0.000 1.315 47 S CA 0.759 58.785 58.200 -0.290 0.000 1.050 47 S CB 1.089 64.194 63.200 -0.158 0.000 0.918 47 S HN 0.014 8.042 8.310 -0.470 0.000 0.497 48 L N 3.259 124.437 121.223 -0.075 0.000 2.509 48 L HA 0.084 4.517 4.340 0.155 0.000 0.222 48 L C 1.633 178.516 176.870 0.021 0.000 1.123 48 L CA 1.592 56.464 54.840 0.052 0.000 0.856 48 L CB -0.050 42.069 42.059 0.101 0.000 0.985 48 L HN 0.436 8.655 8.230 -0.017 0.000 0.456 49 T N -0.053 114.494 114.554 -0.011 0.000 2.614 49 T HA -0.206 4.154 4.350 0.017 0.000 0.263 49 T C 0.860 175.560 174.700 0.001 0.000 1.055 49 T CA 2.992 65.094 62.100 0.003 0.000 1.162 49 T CB -0.408 68.463 68.868 0.004 0.000 0.863 49 T HN -0.276 7.899 8.240 -0.030 0.047 0.414 50 T N -1.730 112.810 114.554 -0.023 0.000 3.034 50 T HA 0.046 4.401 4.350 0.007 0.000 0.248 50 T C -0.313 174.385 174.700 -0.004 0.000 1.040 50 T CA 0.431 62.525 62.100 -0.009 0.000 1.107 50 T CB 0.785 69.645 68.868 -0.013 0.000 0.932 50 T HN -0.185 8.026 8.240 -0.048 0.000 0.474 51 G N 2.020 110.776 108.800 -0.073 0.000 2.754 51 G HA2 -0.292 3.742 3.960 -0.116 0.000 0.215 51 G HA3 -0.292 3.754 3.960 0.144 0.000 0.215 51 G C -1.551 173.344 174.900 -0.008 0.000 1.121 51 G CA -0.413 44.688 45.100 0.001 0.000 0.954 51 G HN -0.391 7.808 8.290 -0.152 0.000 0.511 52 Q N -0.893 118.775 119.800 -0.220 0.000 2.394 52 Q HA 0.297 4.661 4.340 0.040 0.000 0.273 52 Q C -1.025 174.941 176.000 -0.056 0.000 1.089 52 Q CA -1.534 54.235 55.803 -0.056 0.000 0.812 52 Q CB 4.072 32.789 28.738 -0.036 0.000 1.353 52 Q HN -0.505 7.508 8.270 -0.428 0.000 0.438 53 T N 2.339 116.933 114.554 0.067 0.000 2.918 53 T HA 0.269 4.793 4.350 0.100 -0.115 0.283 53 T C -0.484 174.247 174.700 0.052 0.000 1.001 53 T CA -0.137 62.010 62.100 0.078 0.000 1.041 53 T CB 1.058 69.971 68.868 0.074 0.000 1.028 53 T HN 0.180 8.465 8.240 0.076 0.000 0.511 54 G N 1.042 109.873 108.800 0.053 0.000 2.139 54 G HA2 0.112 4.155 3.960 0.139 0.000 0.315 54 G HA3 0.112 4.191 3.960 0.151 -0.029 0.315 54 G C -1.719 173.292 174.900 0.185 0.000 1.599 54 G CA 0.164 45.342 45.100 0.129 0.000 0.960 54 G HN -0.273 8.028 8.290 0.020 0.000 0.615 55 Y N 5.134 125.569 120.300 0.225 0.000 2.341 55 Y HA -0.086 4.743 4.550 0.253 -0.128 0.357 55 Y C -0.038 176.083 175.900 0.369 0.000 1.261 55 Y CA 3.106 61.380 58.100 0.290 0.000 1.547 55 Y CB 1.477 40.122 38.460 0.309 0.000 1.363 55 Y HN -0.379 8.017 8.280 0.364 0.102 0.692 56 I N -10.104 110.801 120.570 0.559 0.000 2.785 56 I HA 0.487 4.814 4.170 0.262 0.000 0.293 56 I C -2.601 173.268 176.117 -0.413 0.000 1.446 56 I CA -3.085 58.361 61.300 0.242 0.000 1.028 56 I CB 3.164 41.379 38.000 0.359 0.000 1.349 56 I HN 0.228 8.846 8.210 0.680 0.000 0.438 57 P HA 0.264 3.236 4.420 -2.414 0.000 0.276 57 P C -0.045 176.702 177.300 -0.922 0.000 1.253 57 P CA -0.946 61.144 63.100 -1.683 0.000 0.766 57 P CB -0.244 30.346 31.700 -1.850 0.000 0.845 58 S N 5.925 120.946 115.700 -1.133 0.000 2.399 58 S HA -0.412 3.368 4.470 -1.150 0.000 0.231 58 S C 1.363 175.664 174.600 -0.498 0.000 1.022 58 S CA 3.475 60.994 58.200 -1.135 0.000 0.983 58 S CB -0.458 61.706 63.200 -1.727 0.000 0.803 58 S HN 0.076 7.592 8.310 -1.323 0.000 0.480 59 N N -0.719 117.772 118.700 -0.348 0.000 2.573 59 N HA -0.178 4.511 4.740 -0.084 0.000 0.187 59 N C -0.311 175.250 175.510 0.084 0.000 1.107 59 N CA 1.648 54.652 53.050 -0.078 0.000 0.918 59 N CB -1.379 37.105 38.487 -0.006 0.000 0.966 59 N HN 0.438 8.506 8.380 -0.489 0.019 0.448 60 Y N -2.989 117.212 120.300 -0.165 0.000 2.467 60 Y HA 0.073 4.718 4.550 0.159 0.000 0.250 60 Y C -1.610 174.152 175.900 -0.230 0.000 1.155 60 Y CA 0.230 58.334 58.100 0.006 0.000 1.249 60 Y CB 1.536 40.153 38.460 0.261 0.000 1.146 60 Y HN -0.429 7.633 8.280 -0.024 0.204 0.524 61 V N -2.085 117.732 119.914 -0.161 0.000 3.126 61 V HA 0.796 4.997 4.120 -0.279 -0.248 0.314 61 V C -2.170 173.870 176.094 -0.090 0.000 1.138 61 V CA -3.870 58.316 62.300 -0.190 0.000 1.034 61 V CB 4.097 35.839 31.823 -0.136 0.000 1.075 61 V HN -0.666 7.247 8.190 -0.157 0.183 0.442 62 A N 1.185 123.953 122.820 -0.087 0.000 2.594 62 A HA 0.546 4.850 4.320 -0.027 0.000 0.295 62 A C -3.313 174.027 177.584 -0.407 0.000 1.071 62 A CA -2.075 49.879 52.037 -0.139 0.000 0.685 62 A CB 1.962 20.861 19.000 -0.167 0.000 1.285 62 A HN 0.264 8.350 8.150 -0.107 0.000 0.405 63 P HA 0.155 3.608 4.420 -1.612 0.000 0.280 63 P C -1.028 176.004 177.300 -0.447 0.000 1.300 63 P CA -0.771 61.827 63.100 -0.838 0.000 0.785 63 P CB 0.074 31.451 31.700 -0.539 0.000 0.874 64 S N 0.000 115.455 115.700 -0.408 0.000 0.000 64 S HA 0.000 4.357 4.470 -0.189 0.000 0.000 64 S CA 0.000 58.068 58.200 -0.221 0.000 0.000 64 S CB 0.000 63.102 63.200 -0.163 0.000 0.000 64 S HN 0.000 7.995 8.310 -0.526 0.000 0.000