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 1oqd_1_N DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPCQLR C 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.105 174.090 0.026 0.000 1.270 1 c CA 0.000 56.341 56.329 0.021 0.000 1.963 1 c CB 0.000 42.538 42.510 0.047 0.000 2.134 2 S N 0.710 116.430 115.700 0.033 0.000 2.536 2 S HA 0.730 5.200 4.470 -0.000 0.000 0.287 2 S C -1.741 172.880 174.600 0.036 0.000 1.101 2 S CA -0.099 58.118 58.200 0.029 0.000 0.950 2 S CB 1.366 64.579 63.200 0.021 0.000 1.056 2 S HN 0.779 nan 8.310 nan 0.000 0.481 3 Q N 2.040 121.860 119.800 0.034 0.000 2.449 3 Q HA -0.186 4.154 4.340 -0.000 0.000 0.300 3 Q C 0.371 176.400 176.000 0.048 0.000 1.317 3 Q CA 0.427 56.251 55.803 0.035 0.000 0.836 3 Q CB -1.681 27.075 28.738 0.029 0.000 0.935 3 Q HN 1.024 nan 8.270 nan 0.000 0.305 4 N N -0.496 118.234 118.700 0.050 0.000 2.799 4 N HA -0.289 4.451 4.740 -0.000 0.000 0.237 4 N C 0.157 175.725 175.510 0.097 0.000 0.995 4 N CA 2.299 55.385 53.050 0.061 0.000 1.015 4 N CB -0.069 38.448 38.487 0.050 0.000 1.110 4 N HN 0.739 nan 8.380 nan 0.000 0.608 5 E N -1.022 119.242 120.200 0.107 0.000 2.849 5 E HA 0.032 4.382 4.350 -0.000 0.000 0.288 5 E C -0.024 176.734 176.600 0.263 0.000 1.469 5 E CA 1.199 57.693 56.400 0.156 0.000 1.339 5 E CB 0.110 29.865 29.700 0.092 0.000 0.972 5 E HN 0.478 nan 8.360 nan 0.000 0.619 6 Y N -1.877 118.462 120.300 0.065 0.000 2.348 6 Y HA 0.320 4.870 4.550 0.000 0.000 0.321 6 Y C -1.501 174.470 175.900 0.118 0.000 1.163 6 Y CA -1.211 56.941 58.100 0.085 0.000 1.070 6 Y CB 0.173 38.661 38.460 0.048 0.000 1.250 6 Y HN 0.349 nan 8.280 nan 0.000 0.425 7 F N 6.031 126.013 119.950 0.053 0.000 2.502 7 F HA 0.189 4.716 4.527 0.000 0.000 0.361 7 F C 0.507 176.302 175.800 -0.009 0.000 1.157 7 F CA -0.103 57.887 58.000 -0.016 0.000 1.096 7 F CB 0.077 39.103 39.000 0.043 0.000 1.141 7 F HN 0.727 nan 8.300 nan 0.000 0.579 8 D N 4.416 124.436 120.400 -0.632 0.000 2.382 8 D HA -0.027 4.613 4.640 -0.000 0.000 0.259 8 D C 0.900 176.811 176.300 -0.647 0.000 1.224 8 D CA 0.263 53.946 54.000 -0.528 0.000 0.894 8 D CB 1.390 41.865 40.800 -0.542 0.000 1.127 8 D HN 0.652 nan 8.370 nan 0.000 0.487 9 S N 3.505 119.002 115.700 -0.338 0.000 2.359 9 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 9 S C 1.840 176.178 174.600 -0.437 0.000 1.035 9 S CA 0.511 58.537 58.200 -0.291 0.000 1.018 9 S CB -0.084 63.069 63.200 -0.079 0.000 0.876 9 S HN 0.504 nan 8.310 nan 0.000 0.448 10 L N 1.252 122.290 121.223 -0.309 0.000 2.012 10 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 10 L C 2.003 178.653 176.870 -0.367 0.000 1.073 10 L CA 1.708 56.378 54.840 -0.284 0.000 0.748 10 L CB -0.527 41.434 42.059 -0.163 0.000 0.891 10 L HN 0.310 nan 8.230 nan 0.000 0.431 11 L N -2.855 118.150 121.223 -0.363 0.000 2.477 11 L HA 0.028 4.368 4.340 -0.000 0.000 0.220 11 L C 0.662 177.378 176.870 -0.258 0.000 1.106 11 L CA 0.159 54.825 54.840 -0.290 0.000 0.851 11 L CB -0.368 41.550 42.059 -0.235 0.000 0.994 11 L HN 0.396 nan 8.230 nan 0.000 0.462 12 H N -1.172 117.625 119.070 -0.454 0.000 2.921 12 H HA -0.189 4.367 4.556 -0.000 0.000 0.281 12 H C 0.538 175.769 175.328 -0.161 0.000 1.165 12 H CA -0.058 55.729 56.048 -0.435 0.000 1.151 12 H CB -0.777 28.973 29.762 -0.020 0.000 1.311 12 H HN 0.587 nan 8.280 nan 0.000 0.361 13 A N -0.584 122.115 122.820 -0.202 0.000 2.616 13 A HA 0.714 5.034 4.320 -0.000 0.000 0.253 13 A C -0.409 177.159 177.584 -0.027 0.000 1.239 13 A CA 0.016 52.040 52.037 -0.023 0.000 0.914 13 A CB 1.386 20.345 19.000 -0.068 0.000 1.454 13 A HN 0.292 nan 8.150 nan 0.000 0.460 14 c N 1.412 120.003 118.600 -0.015 0.000 2.356 14 c HA 0.557 5.127 4.570 -0.000 0.000 0.324 14 c C -0.541 173.484 174.090 -0.108 0.000 1.167 14 c CA -0.651 55.664 56.329 -0.024 0.000 1.420 14 c CB -0.832 41.716 42.510 0.064 0.000 2.036 14 c HN 0.484 nan 8.230 nan 0.000 0.435 15 I N 4.633 125.048 120.570 -0.260 0.000 2.353 15 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 15 I C -2.297 173.796 176.117 -0.041 0.000 0.992 15 I CA -2.920 58.246 61.300 -0.223 0.000 1.268 15 I CB 1.215 38.944 38.000 -0.452 0.000 1.387 15 I HN 0.252 nan 8.210 nan 0.000 0.478 16 P HA 0.170 nan 4.420 nan 0.000 0.271 16 P C 0.957 178.344 177.300 0.146 0.000 1.380 16 P CA -0.122 63.026 63.100 0.079 0.000 0.992 16 P CB 0.168 31.897 31.700 0.047 0.000 1.230 17 C N 2.399 121.838 119.300 0.232 0.000 2.426 17 C HA -0.287 4.173 4.460 -0.000 0.000 0.286 17 C C 2.475 177.535 174.990 0.116 0.000 1.131 17 C CA 1.450 60.606 59.018 0.231 0.000 1.916 17 C CB -1.311 26.506 27.740 0.127 0.000 2.268 17 C HN 0.624 nan 8.230 nan 0.000 0.500 18 Q N -0.502 119.352 119.800 0.090 0.000 2.112 18 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 18 Q C 2.172 178.204 176.000 0.052 0.000 0.987 18 Q CA 1.563 57.398 55.803 0.054 0.000 0.858 18 Q CB -0.348 28.416 28.738 0.044 0.000 0.905 18 Q HN 0.677 nan 8.270 nan 0.000 0.420 19 L N 0.590 121.862 121.223 0.082 0.000 1.997 19 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 19 L C 2.382 179.285 176.870 0.055 0.000 1.074 19 L CA 1.276 56.163 54.840 0.077 0.000 0.763 19 L CB -0.423 41.704 42.059 0.113 0.000 0.890 19 L HN 0.172 nan 8.230 nan 0.000 0.434 20 R N -0.344 120.186 120.500 0.049 0.000 2.388 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 20 R C 0.393 176.676 176.300 -0.028 0.000 1.156 20 R CA 0.589 56.671 56.100 -0.029 0.000 1.036 20 R CB -1.337 28.866 30.300 -0.162 0.000 0.847 20 R HN 0.465 nan 8.270 nan 0.000 0.483 21 C N 0.000 119.296 119.300 -0.007 0.000 2.653 21 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 21 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 21 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 21 C HN 0.000 nan 8.230 nan 0.000 0.568