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 1srl_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 4.485 4.350 0.225 0.000 0.228 9 T C 0.000 174.899 174.700 0.332 0.000 1.109 9 T CA 0.000 62.254 62.100 0.256 0.000 1.349 9 T CB 0.000 68.940 68.868 0.119 0.000 0.612 10 F N 3.394 123.396 119.950 0.087 0.000 2.561 10 F HA 0.351 5.075 4.527 0.093 -0.141 0.384 10 F C -1.137 174.714 175.800 0.084 0.000 1.131 10 F CA -1.563 56.502 58.000 0.107 0.000 1.133 10 F CB 2.978 42.083 39.000 0.175 0.000 1.506 10 F HN -0.490 8.123 8.300 0.522 0.000 0.499 11 V N -2.965 117.104 119.914 0.257 0.000 2.888 11 V HA 0.135 4.315 4.120 0.100 0.000 0.309 11 V C -1.822 174.330 176.094 0.097 0.000 1.114 11 V CA -1.179 61.186 62.300 0.109 0.000 0.940 11 V CB 4.049 35.873 31.823 0.002 0.000 1.021 11 V HN 0.067 8.456 8.190 0.331 0.000 0.426 12 A N 5.262 128.058 122.820 -0.040 0.000 2.807 12 A HA 0.407 4.848 4.320 0.030 -0.103 0.307 12 A C 0.548 177.937 177.584 -0.325 0.000 1.532 12 A CA -1.099 50.775 52.037 -0.271 0.000 1.215 12 A CB -0.845 17.572 19.000 -0.972 0.000 1.127 12 A HN 0.626 8.735 8.150 -0.069 0.000 0.543 13 L N 2.817 123.926 121.223 -0.189 0.000 2.010 13 L HA -0.407 3.679 4.340 -0.423 0.000 0.219 13 L C -0.052 176.331 176.870 -0.812 0.000 1.077 13 L CA 2.987 57.570 54.840 -0.428 0.000 0.773 13 L CB 0.230 42.147 42.059 -0.237 0.000 0.892 13 L HN 0.086 8.252 8.230 -0.020 0.052 0.436 14 Y N -5.055 114.986 120.300 -0.431 0.000 2.805 14 Y HA 0.080 4.394 4.550 -0.393 0.000 0.321 14 Y C -1.242 174.429 175.900 -0.381 0.000 1.203 14 Y CA -1.359 56.421 58.100 -0.533 0.000 1.165 14 Y CB 2.521 40.290 38.460 -1.152 0.000 1.371 14 Y HN -0.676 7.522 8.280 -0.138 0.000 0.564 15 D N -1.990 118.422 120.400 0.021 0.000 2.930 15 D HA -0.038 4.636 4.640 -0.076 -0.080 0.304 15 D C -1.471 175.127 176.300 0.497 0.000 1.298 15 D CA -1.198 52.877 54.000 0.126 0.000 0.949 15 D CB -1.657 39.177 40.800 0.057 0.000 1.013 15 D HN 0.150 8.557 8.370 0.061 0.000 0.510 16 Y N 1.082 121.894 120.300 0.852 0.000 2.861 16 Y HA -0.427 4.563 4.550 0.734 0.000 0.375 16 Y C 0.206 176.350 175.900 0.407 0.000 1.293 16 Y CA 0.222 58.752 58.100 0.717 0.000 1.651 16 Y CB 0.572 39.371 38.460 0.565 0.000 1.156 16 Y HN -0.525 8.488 8.280 1.307 0.051 0.533 17 E N 9.361 129.550 120.200 -0.019 0.000 2.232 17 E HA 0.015 4.256 4.350 -0.183 0.000 0.296 17 E C -0.694 175.587 176.600 -0.531 0.000 1.372 17 E CA -1.962 54.307 56.400 -0.218 0.000 1.527 17 E CB -0.657 29.038 29.700 -0.007 0.000 1.424 17 E HN 0.397 8.933 8.360 0.294 0.000 0.485 18 S N 0.546 115.462 115.700 -1.306 0.000 2.555 18 S HA -0.270 3.883 4.470 -0.528 0.000 0.264 18 S C 0.559 175.015 174.600 -0.239 0.000 1.378 18 S CA 1.524 59.231 58.200 -0.821 0.000 0.996 18 S CB 0.763 63.650 63.200 -0.521 0.000 0.869 18 S HN -0.724 6.471 8.310 -1.762 0.058 0.546 19 R N -0.825 119.630 120.500 -0.076 0.000 2.412 19 R HA 0.199 4.506 4.340 -0.056 0.000 0.212 19 R C -0.053 176.231 176.300 -0.027 0.000 0.878 19 R CA 0.096 56.170 56.100 -0.044 0.000 1.022 19 R CB 1.164 31.452 30.300 -0.020 0.000 1.265 19 R HN 0.444 8.710 8.270 -0.006 0.000 0.620 20 T N -1.660 112.886 114.554 -0.014 0.000 2.943 20 T HA 0.213 4.555 4.350 -0.014 0.000 0.284 20 T C 0.583 175.285 174.700 0.003 0.000 1.015 20 T CA -2.098 59.997 62.100 -0.010 0.000 1.042 20 T CB 2.204 71.061 68.868 -0.018 0.000 1.055 20 T HN -0.391 7.849 8.240 0.000 0.000 0.500 21 E N 0.952 121.155 120.200 0.005 0.000 2.204 21 E HA -0.288 4.071 4.350 0.016 0.000 0.194 21 E C 0.284 176.906 176.600 0.036 0.000 0.989 21 E CA 2.442 58.852 56.400 0.017 0.000 0.824 21 E CB -1.146 28.562 29.700 0.012 0.000 0.756 21 E HN 0.411 8.770 8.360 -0.001 0.000 0.477 22 T N -0.940 113.632 114.554 0.030 0.000 2.624 22 T HA -0.302 4.078 4.350 0.050 0.000 0.268 22 T C 0.287 175.053 174.700 0.109 0.000 1.041 22 T CA 2.327 64.455 62.100 0.047 0.000 1.159 22 T CB -0.297 68.570 68.868 -0.002 0.000 0.863 22 T HN -0.182 8.036 8.240 0.012 0.029 0.434 23 D N 0.587 121.063 120.400 0.126 0.000 2.193 23 D HA 0.184 4.989 4.640 0.274 0.000 0.244 23 D C -1.025 175.378 176.300 0.172 0.000 1.064 23 D CA -0.792 53.347 54.000 0.232 0.000 0.845 23 D CB 1.657 42.666 40.800 0.348 0.000 1.148 23 D HN -0.601 7.821 8.370 0.087 0.000 0.464 24 L N 1.161 122.471 121.223 0.144 0.000 2.326 24 L HA 0.088 4.457 4.340 0.048 0.000 0.278 24 L C 0.391 177.305 176.870 0.075 0.000 1.092 24 L CA -0.113 54.773 54.840 0.077 0.000 0.810 24 L CB 0.568 42.662 42.059 0.058 0.000 1.153 24 L HN -0.025 8.296 8.230 0.153 0.000 0.439 25 S N 2.080 117.784 115.700 0.007 0.000 2.416 25 S HA 0.064 4.559 4.470 -0.061 -0.062 0.287 25 S C -0.707 174.045 174.600 0.254 0.000 1.139 25 S CA 0.306 58.507 58.200 0.001 0.000 1.058 25 S CB 0.245 63.366 63.200 -0.131 0.000 0.967 25 S HN 0.023 8.328 8.310 -0.008 0.000 0.495 26 F N 6.205 126.234 119.950 0.133 0.000 2.266 26 F HA 0.321 4.889 4.527 0.068 0.000 0.306 26 F C -1.590 174.271 175.800 0.102 0.000 1.016 26 F CA -2.510 55.555 58.000 0.108 0.000 1.127 26 F CB 1.263 40.338 39.000 0.125 0.000 1.735 26 F HN -0.243 8.458 8.300 0.669 0.000 0.540 27 K N -2.054 118.291 120.400 -0.091 0.000 2.466 27 K HA 0.178 4.384 4.320 -0.190 0.000 0.277 27 K C -1.559 174.755 176.600 -0.476 0.000 1.039 27 K CA -1.714 54.423 56.287 -0.251 0.000 0.904 27 K CB 3.679 36.133 32.500 -0.077 0.000 1.506 27 K HN 0.016 8.237 8.250 -0.049 0.000 0.441 28 K N 1.204 121.402 120.400 -0.337 0.000 2.174 28 K HA 0.050 4.336 4.320 -0.412 -0.212 0.275 28 K C 0.755 177.233 176.600 -0.202 0.000 1.015 28 K CA 0.956 57.047 56.287 -0.326 0.000 0.933 28 K CB -0.226 32.085 32.500 -0.314 0.000 1.025 28 K HN 0.296 8.403 8.250 -0.238 0.000 0.463 29 G N 4.259 112.958 108.800 -0.168 0.000 2.234 29 G HA2 -0.332 3.574 3.960 -0.090 0.000 0.235 29 G HA3 -0.332 3.573 3.960 -0.093 0.000 0.235 29 G C -0.875 173.986 174.900 -0.065 0.000 0.997 29 G CA -0.327 44.713 45.100 -0.101 0.000 0.623 29 G HN 0.438 8.616 8.290 -0.187 0.000 0.514 30 E N 1.046 121.203 120.200 -0.072 0.000 2.313 30 E HA 0.029 4.376 4.350 -0.005 0.000 0.272 30 E C -0.872 175.744 176.600 0.027 0.000 1.038 30 E CA -0.490 55.901 56.400 -0.014 0.000 0.863 30 E CB 1.278 30.981 29.700 0.004 0.000 1.060 30 E HN -0.433 7.761 8.360 -0.127 0.090 0.402 31 R N 0.771 121.302 120.500 0.052 0.000 2.349 31 R HA 0.087 4.481 4.340 0.090 0.000 0.299 31 R C -0.739 175.635 176.300 0.123 0.000 1.027 31 R CA -0.167 55.984 56.100 0.085 0.000 0.958 31 R CB 0.901 31.243 30.300 0.070 0.000 1.047 31 R HN 0.224 8.520 8.270 0.043 0.000 0.468 32 L N 2.220 123.543 121.223 0.167 0.000 2.422 32 L HA 0.283 4.713 4.340 0.149 0.000 0.264 32 L C -1.934 175.037 176.870 0.169 0.000 0.984 32 L CA -0.323 54.625 54.840 0.180 0.000 0.819 32 L CB 3.732 45.942 42.059 0.252 0.000 1.330 32 L HN 0.414 8.752 8.230 0.180 0.000 0.410 33 Q N 2.478 122.366 119.800 0.146 0.000 2.430 33 Q HA 0.239 4.647 4.340 0.114 0.000 0.245 33 Q C -0.464 175.552 176.000 0.027 0.000 1.021 33 Q CA -1.554 54.312 55.803 0.105 0.000 0.867 33 Q CB 1.182 29.991 28.738 0.118 0.000 1.210 33 Q HN -0.136 8.230 8.270 0.160 0.000 0.487 34 I N 5.361 125.885 120.570 -0.076 0.000 3.141 34 I HA -0.363 3.735 4.170 -0.121 0.000 0.295 34 I C -0.073 175.963 176.117 -0.135 0.000 1.252 34 I CA 1.524 62.708 61.300 -0.195 0.000 1.406 34 I CB -0.475 37.184 38.000 -0.568 0.000 1.333 34 I HN 0.475 8.644 8.210 -0.068 0.000 0.594 35 V N 5.181 125.018 119.914 -0.129 0.000 3.001 35 V HA -0.003 4.060 4.120 -0.096 0.000 0.228 35 V C 0.032 176.050 176.094 -0.126 0.000 1.204 35 V CA 0.598 62.832 62.300 -0.110 0.000 1.247 35 V CB 1.019 32.782 31.823 -0.100 0.000 1.093 35 V HN 0.178 8.296 8.190 -0.120 0.000 0.504 36 N N -2.721 115.905 118.700 -0.124 0.000 3.439 36 N HA 0.271 4.918 4.740 -0.155 0.000 0.343 36 N C -2.320 173.074 175.510 -0.194 0.000 1.597 36 N CA -1.058 51.913 53.050 -0.130 0.000 0.733 36 N CB 2.997 41.451 38.487 -0.056 0.000 1.973 36 N HN -0.439 7.878 8.380 -0.105 0.000 0.646 37 N N -2.082 116.514 118.700 -0.174 0.000 2.422 37 N HA -0.274 4.392 4.740 -0.123 0.000 0.289 37 N C -1.670 173.334 175.510 -0.843 0.000 1.385 37 N CA 0.534 53.427 53.050 -0.261 0.000 0.639 37 N CB 0.054 38.611 38.487 0.117 0.000 0.914 37 N HN 0.285 8.600 8.380 -0.109 0.000 0.516 38 T N -0.437 113.779 114.554 -0.563 0.000 3.031 38 T HA -0.085 3.689 4.350 -0.959 0.000 0.254 38 T C 0.372 174.783 174.700 -0.483 0.000 1.060 38 T CA 1.250 62.964 62.100 -0.643 0.000 1.135 38 T CB 0.558 69.243 68.868 -0.305 0.000 0.896 38 T HN 0.105 8.157 8.240 -0.313 0.000 0.472 39 E N -0.777 119.315 120.200 -0.179 0.000 2.973 39 E HA -0.083 4.306 4.350 0.065 0.000 0.279 39 E C -0.129 176.714 176.600 0.406 0.000 1.473 39 E CA -0.202 56.247 56.400 0.082 0.000 1.251 39 E CB 0.573 30.340 29.700 0.111 0.000 1.063 39 E HN -0.359 7.904 8.360 -0.163 0.000 0.685 40 G N -1.985 107.053 108.800 0.398 0.000 2.504 40 G HA2 0.091 4.480 3.960 0.716 0.000 0.326 40 G HA3 0.091 4.208 3.960 0.263 0.000 0.326 40 G C -1.578 173.474 174.900 0.253 0.000 1.073 40 G CA -0.415 44.940 45.100 0.424 0.000 1.030 40 G HN 0.115 8.556 8.290 0.252 0.000 0.448 41 D N 2.844 123.355 120.400 0.185 0.000 2.406 41 D HA 0.012 4.686 4.640 0.057 0.000 0.086 41 D C -1.998 174.065 176.300 -0.395 0.000 1.403 41 D CA 0.429 54.479 54.000 0.083 0.000 1.358 41 D CB 1.568 42.580 40.800 0.353 0.000 2.445 41 D HN -0.476 8.019 8.370 0.208 0.000 0.205 42 W N 0.514 121.781 121.300 -0.054 0.000 2.330 42 W HA 0.190 4.644 4.660 -0.344 0.000 0.286 42 W C -1.348 175.334 176.519 0.271 0.000 1.019 42 W CA -0.806 56.484 57.345 -0.092 0.000 1.485 42 W CB 1.362 30.776 29.460 -0.076 0.000 1.457 42 W HN -0.014 8.441 8.180 0.459 0.000 0.359 43 W N 0.683 122.061 121.300 0.130 0.000 2.184 43 W HA 0.073 5.079 4.660 0.067 -0.306 0.338 43 W C -0.865 175.509 176.519 -0.243 0.000 1.257 43 W CA -3.006 54.334 57.345 -0.008 0.000 1.243 43 W CB 0.593 29.983 29.460 -0.116 0.000 1.122 43 W HN -0.208 7.485 8.180 -0.811 0.000 0.585 44 L N 0.647 121.672 121.223 -0.330 0.000 2.275 44 L HA 0.220 4.186 4.340 -0.813 -0.114 0.288 44 L C -1.749 174.966 176.870 -0.258 0.000 1.046 44 L CA -1.051 53.372 54.840 -0.695 0.000 0.805 44 L CB 2.131 43.576 42.059 -1.023 0.000 1.193 44 L HN 0.091 8.218 8.230 -0.172 0.000 0.426 45 A N 5.491 128.205 122.820 -0.176 0.000 2.337 45 A HA 0.548 4.986 4.320 -0.036 -0.139 0.331 45 A C -2.478 175.115 177.584 0.016 0.000 1.137 45 A CA -2.130 49.879 52.037 -0.046 0.000 0.807 45 A CB 3.347 22.348 19.000 0.003 0.000 1.250 45 A HN 0.562 8.581 8.150 -0.218 0.000 0.468 46 H N 2.742 121.794 119.070 -0.031 0.000 2.505 46 H HA 0.780 5.492 4.556 -0.011 -0.163 0.338 46 H C 0.230 175.574 175.328 0.026 0.000 1.057 46 H CA -2.377 53.666 56.048 -0.008 0.000 1.202 46 H CB 2.509 32.261 29.762 -0.016 0.000 1.466 46 H HN 0.201 8.571 8.280 0.149 0.000 0.499 47 S N 7.436 122.888 115.700 -0.412 0.000 2.564 47 S HA 0.108 4.558 4.470 -0.034 0.000 0.278 47 S C 0.143 174.550 174.600 -0.322 0.000 1.333 47 S CA 0.881 58.941 58.200 -0.233 0.000 1.048 47 S CB 1.094 64.205 63.200 -0.148 0.000 0.900 47 S HN -0.178 7.882 8.310 -0.417 0.000 0.505 48 L N 2.575 123.801 121.223 0.006 0.000 2.567 48 L HA 0.113 4.637 4.340 0.307 0.000 0.225 48 L C 1.468 178.372 176.870 0.057 0.000 1.119 48 L CA 1.539 56.455 54.840 0.127 0.000 0.871 48 L CB 0.008 42.147 42.059 0.133 0.000 1.036 48 L HN 0.391 8.645 8.230 0.041 0.000 0.459 49 T N -0.390 114.168 114.554 0.006 0.000 2.623 49 T HA -0.214 4.150 4.350 0.023 0.000 0.254 49 T C 1.320 176.020 174.700 0.001 0.000 1.075 49 T CA 3.179 65.284 62.100 0.009 0.000 1.177 49 T CB -0.386 68.484 68.868 0.004 0.000 0.869 49 T HN -0.076 8.102 8.240 -0.017 0.052 0.403 50 T N -0.489 114.049 114.554 -0.027 0.000 2.939 50 T HA 0.138 4.490 4.350 0.002 0.000 0.254 50 T C 0.283 174.967 174.700 -0.027 0.000 1.041 50 T CA 0.685 62.774 62.100 -0.018 0.000 1.142 50 T CB 0.458 69.314 68.868 -0.020 0.000 0.874 50 T HN -0.437 7.777 8.240 -0.044 0.000 0.452 51 G N 0.324 109.045 108.800 -0.131 0.000 2.186 51 G HA2 -0.215 3.601 3.960 -0.553 0.000 0.130 51 G HA3 -0.215 3.798 3.960 0.088 0.000 0.130 51 G C -1.192 173.619 174.900 -0.148 0.000 1.031 51 G CA -0.448 44.559 45.100 -0.154 0.000 0.697 51 G HN -0.368 7.808 8.290 -0.190 0.000 0.494 52 Q N -1.877 117.801 119.800 -0.203 0.000 2.199 52 Q HA 0.212 4.540 4.340 -0.020 0.000 0.232 52 Q C -1.241 174.711 176.000 -0.079 0.000 0.969 52 Q CA -0.823 54.932 55.803 -0.080 0.000 0.925 52 Q CB 1.265 29.976 28.738 -0.045 0.000 1.198 52 Q HN -0.271 7.852 8.270 -0.245 0.000 0.494 53 T N 2.003 116.557 114.554 -0.000 0.000 2.791 53 T HA 0.374 4.727 4.350 0.006 0.000 0.288 53 T C -0.748 173.962 174.700 0.017 0.000 0.999 53 T CA -0.622 61.487 62.100 0.015 0.000 0.952 53 T CB 0.956 69.851 68.868 0.045 0.000 0.938 53 T HN 0.080 8.330 8.240 0.016 0.000 0.444 54 G N 4.857 113.649 108.800 -0.013 0.000 2.591 54 G HA2 0.403 4.463 3.960 0.105 0.000 0.306 54 G HA3 0.403 4.377 3.960 0.025 0.000 0.306 54 G C -2.697 172.188 174.900 -0.025 0.000 1.334 54 G CA -0.764 44.354 45.100 0.031 0.000 0.981 54 G HN 0.015 8.278 8.290 -0.044 0.000 0.491 55 Y N 3.238 123.554 120.300 0.028 0.000 2.585 55 Y HA -0.026 4.646 4.550 0.018 -0.111 0.354 55 Y C 0.174 176.003 175.900 -0.117 0.000 1.024 55 Y CA 0.767 58.879 58.100 0.019 0.000 1.321 55 Y CB -0.055 38.462 38.460 0.095 0.000 1.151 55 Y HN 0.349 8.837 8.280 0.348 0.000 0.525 56 I N 1.535 121.968 120.570 -0.229 0.000 2.371 56 I HA 0.440 4.129 4.170 -0.802 0.000 0.290 56 I C -2.154 173.632 176.117 -0.552 0.000 1.028 56 I CA -3.471 57.476 61.300 -0.589 0.000 1.345 56 I CB 0.452 38.055 38.000 -0.662 0.000 1.407 56 I HN -0.180 7.898 8.210 -0.219 0.000 0.501 57 P HA 0.014 3.190 4.420 -2.073 0.000 0.265 57 P C 0.889 177.602 177.300 -0.978 0.000 1.193 57 P CA -0.347 61.888 63.100 -1.441 0.000 0.765 57 P CB 0.392 31.064 31.700 -1.714 0.000 0.823 58 S N 5.749 120.698 115.700 -1.252 0.000 2.382 58 S HA -0.383 3.136 4.470 -1.585 0.000 0.228 58 S C 1.829 176.125 174.600 -0.506 0.000 1.027 58 S CA 3.772 61.255 58.200 -1.196 0.000 0.991 58 S CB -0.255 62.257 63.200 -1.148 0.000 0.823 58 S HN 0.390 7.806 8.310 -1.490 0.000 0.469 59 N N 0.192 118.653 118.700 -0.397 0.000 2.453 59 N HA -0.117 4.613 4.740 -0.017 0.000 0.183 59 N C 0.327 176.009 175.510 0.286 0.000 1.041 59 N CA 2.076 55.094 53.050 -0.053 0.000 0.900 59 N CB -0.285 38.159 38.487 -0.072 0.000 0.961 59 N HN 0.328 8.323 8.380 -0.630 0.007 0.443 60 Y N -3.957 116.283 120.300 -0.100 0.000 2.485 60 Y HA 0.100 4.933 4.550 0.473 0.000 0.260 60 Y C -0.932 175.092 175.900 0.208 0.000 1.173 60 Y CA -1.883 56.344 58.100 0.211 0.000 1.252 60 Y CB 0.631 39.263 38.460 0.287 0.000 1.123 60 Y HN -0.488 7.565 8.280 -0.052 0.196 0.524 61 V N -0.740 119.296 119.914 0.203 0.000 3.141 61 V HA 1.027 5.580 4.120 0.226 -0.298 0.312 61 V C -2.307 173.901 176.094 0.191 0.000 1.157 61 V CA -3.887 58.542 62.300 0.215 0.000 1.041 61 V CB 4.359 36.321 31.823 0.233 0.000 1.071 61 V HN -0.605 7.434 8.190 0.072 0.195 0.441 62 A N 1.323 124.294 122.820 0.251 0.000 2.555 62 A HA 0.455 4.897 4.320 0.204 0.000 0.297 62 A C -3.173 174.330 177.584 -0.136 0.000 1.060 62 A CA -1.824 50.288 52.037 0.125 0.000 0.710 62 A CB 1.830 20.843 19.000 0.022 0.000 1.282 62 A HN 0.155 8.486 8.150 0.302 0.000 0.399 63 P HA -0.083 2.815 4.420 -2.537 0.000 0.262 63 P C -0.758 176.230 177.300 -0.520 0.000 1.455 63 P CA -0.367 61.974 63.100 -1.266 0.000 1.217 63 P CB -1.646 29.467 31.700 -0.978 0.000 1.625 64 S N 0.000 115.495 115.700 -0.341 0.000 0.000 64 S HA 0.000 4.408 4.470 -0.104 0.000 0.000 64 S CA 0.000 58.102 58.200 -0.163 0.000 0.000 64 S CB 0.000 63.118 63.200 -0.137 0.000 0.000 64 S HN 0.000 8.102 8.310 -0.330 0.010 0.000