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 1fu2_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.612 174.900 -0.480 0.000 0.946 1 G CA 0.000 44.918 45.100 -0.304 0.000 0.502 2 I N 0.768 120.925 120.570 -0.688 0.000 3.035 2 I HA 0.308 4.476 4.170 -0.003 0.000 0.271 2 I C 2.251 178.225 176.117 -0.237 0.000 1.190 2 I CA 0.564 61.529 61.300 -0.559 0.000 1.472 2 I CB 0.496 38.119 38.000 -0.629 0.000 1.116 2 I HN -0.038 nan 8.210 nan 0.000 0.443 3 V N 0.730 120.528 119.914 -0.193 0.000 2.982 3 V HA -0.250 3.868 4.120 -0.003 0.000 0.265 3 V C 1.956 178.003 176.094 -0.077 0.000 1.122 3 V CA 1.942 64.178 62.300 -0.107 0.000 1.143 3 V CB -0.615 31.156 31.823 -0.086 0.000 0.726 3 V HN 0.495 nan 8.190 nan 0.000 0.507 4 E N -1.583 118.567 120.200 -0.084 0.000 2.415 4 E HA -0.063 4.285 4.350 -0.003 0.000 0.197 4 E C 2.016 178.593 176.600 -0.039 0.000 1.007 4 E CA 0.159 56.528 56.400 -0.053 0.000 0.890 4 E CB 0.199 29.870 29.700 -0.048 0.000 0.891 4 E HN 0.483 nan 8.360 nan 0.000 0.496 5 Q N -0.134 119.640 119.800 -0.043 0.000 2.462 5 Q HA 0.023 4.361 4.340 -0.003 0.000 0.224 5 Q C 1.668 177.661 176.000 -0.011 0.000 0.911 5 Q CA 0.588 56.380 55.803 -0.018 0.000 0.925 5 Q CB 0.016 28.751 28.738 -0.005 0.000 1.063 5 Q HN 0.263 nan 8.270 nan 0.000 0.572 6 c N 0.796 119.384 118.600 -0.019 0.000 2.525 6 c HA 0.072 4.640 4.570 -0.003 0.000 0.279 6 c C 2.439 176.524 174.090 -0.009 0.000 1.437 6 c CA -0.141 56.184 56.329 -0.006 0.000 1.704 6 c CB -1.675 40.831 42.510 -0.006 0.000 1.672 6 c HN 0.583 nan 8.230 nan 0.000 0.582 7 C N 0.311 119.602 119.300 -0.015 0.000 2.684 7 C HA -0.004 4.454 4.460 -0.003 0.000 0.283 7 C C 2.770 177.756 174.990 -0.006 0.000 1.346 7 C CA 1.486 60.496 59.018 -0.013 0.000 1.707 7 C CB -0.912 26.817 27.740 -0.018 0.000 2.137 7 C HN 0.646 nan 8.230 nan 0.000 0.544 8 T N -0.029 114.522 114.554 -0.006 0.000 3.067 8 T HA 0.055 4.403 4.350 -0.003 0.000 0.257 8 T C 0.739 175.440 174.700 0.002 0.000 1.105 8 T CA 0.798 62.897 62.100 -0.002 0.000 1.104 8 T CB -0.186 68.681 68.868 -0.003 0.000 0.925 8 T HN 0.626 nan 8.240 nan 0.000 0.498 9 S N 0.573 116.275 115.700 0.004 0.000 2.768 9 S HA 0.706 5.174 4.470 -0.003 0.000 0.300 9 S C -0.634 173.973 174.600 0.013 0.000 1.122 9 S CA -1.024 57.182 58.200 0.009 0.000 0.995 9 S CB 0.868 64.075 63.200 0.013 0.000 1.195 9 S HN 0.228 nan 8.310 nan 0.000 0.547 10 I N 0.941 121.522 120.570 0.019 0.000 2.418 10 I HA 0.445 4.613 4.170 -0.003 0.000 0.287 10 I C -1.138 175.000 176.117 0.034 0.000 1.008 10 I CA -0.531 60.783 61.300 0.023 0.000 1.104 10 I CB 1.558 39.571 38.000 0.023 0.000 1.264 10 I HN 0.772 nan 8.210 nan 0.000 0.438 11 c N 3.060 121.682 118.600 0.036 0.000 2.446 11 c HA 0.797 5.365 4.570 -0.003 0.000 0.329 11 c C -0.269 173.847 174.090 0.043 0.000 1.166 11 c CA -0.903 55.456 56.329 0.050 0.000 1.341 11 c CB 0.457 43.003 42.510 0.060 0.000 1.970 11 c HN 0.709 nan 8.230 nan 0.000 0.452 12 S N 1.637 117.370 115.700 0.054 0.000 2.619 12 S HA 0.647 5.115 4.470 -0.003 0.000 0.280 12 S C 0.072 174.671 174.600 -0.001 0.000 1.150 12 S CA -0.549 57.668 58.200 0.028 0.000 0.978 12 S CB 1.375 64.596 63.200 0.034 0.000 1.041 12 S HN 1.040 nan 8.310 nan 0.000 0.485 13 L N 1.400 122.556 121.223 -0.111 0.000 4.396 13 L HA -0.319 4.019 4.340 -0.003 0.000 0.440 13 L C -0.348 176.122 176.870 -0.667 0.000 1.113 13 L CA 1.727 56.355 54.840 -0.355 0.000 0.975 13 L CB -0.795 41.016 42.059 -0.414 0.000 1.852 13 L HN 0.919 nan 8.230 nan 0.000 1.048 14 Y N -3.822 116.486 120.300 0.013 0.000 2.506 14 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 14 Y C 1.878 177.783 175.900 0.008 0.000 1.003 14 Y CA 0.193 58.297 58.100 0.007 0.000 1.082 14 Y CB 0.037 38.500 38.460 0.005 0.000 1.399 14 Y HN 0.124 nan 8.280 nan 0.000 0.586 15 Q N 0.356 120.239 119.800 0.138 0.000 2.396 15 Q HA 0.157 4.495 4.340 -0.003 0.000 0.220 15 Q C 1.636 177.689 176.000 0.088 0.000 0.900 15 Q CA 0.798 56.662 55.803 0.101 0.000 0.925 15 Q CB 0.412 29.209 28.738 0.097 0.000 1.065 15 Q HN 0.489 nan 8.270 nan 0.000 0.535 16 L N -0.582 120.692 121.223 0.084 0.000 2.478 16 L HA 0.108 4.446 4.340 -0.003 0.000 0.223 16 L C 2.068 178.979 176.870 0.069 0.000 1.140 16 L CA 0.833 55.744 54.840 0.118 0.000 0.842 16 L CB -0.523 41.584 42.059 0.081 0.000 0.953 16 L HN 0.102 nan 8.230 nan 0.000 0.452 17 E N 1.514 121.724 120.200 0.016 0.000 2.187 17 E HA -0.284 4.064 4.350 -0.003 0.000 0.199 17 E C 1.551 178.107 176.600 -0.073 0.000 1.004 17 E CA 1.559 57.949 56.400 -0.017 0.000 0.813 17 E CB -0.035 29.664 29.700 -0.001 0.000 0.736 17 E HN 0.619 nan 8.360 nan 0.000 0.468 18 N N -0.355 118.253 118.700 -0.153 0.000 2.205 18 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 18 N C 0.613 175.746 175.510 -0.629 0.000 1.015 18 N CA 1.222 54.016 53.050 -0.426 0.000 0.862 18 N CB -0.179 37.931 38.487 -0.628 0.000 0.986 18 N HN 0.399 nan 8.380 nan 0.000 0.429 19 Y N -0.726 119.576 120.300 0.003 0.000 2.531 19 Y HA 0.273 4.820 4.550 -0.004 0.000 0.249 19 Y C 0.827 176.725 175.900 -0.003 0.000 1.168 19 Y CA -0.959 57.141 58.100 0.000 0.000 1.226 19 Y CB -0.113 38.347 38.460 -0.000 0.000 1.177 19 Y HN -0.047 nan 8.280 nan 0.000 0.527 20 C N 1.370 120.709 119.300 0.065 0.000 2.459 20 C HA 0.473 4.931 4.460 -0.003 0.000 0.374 20 C C 0.775 175.779 174.990 0.024 0.000 1.241 20 C CA -0.616 58.428 59.018 0.043 0.000 2.352 20 C CB 0.044 27.794 27.740 0.017 0.000 2.490 20 C HN 0.554 nan 8.230 nan 0.000 0.583 21 N N 0.000 118.713 118.700 0.021 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667