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 3c5j_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVIILNHPGQ ISA 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 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 V N 3.226 123.141 119.914 0.001 0.000 2.347 2 V HA 0.483 4.603 4.120 0.000 0.000 0.280 2 V C 0.120 176.214 176.094 -0.001 0.000 1.021 2 V CA -0.490 61.810 62.300 0.001 0.000 0.847 2 V CB 1.206 33.032 31.823 0.004 0.000 0.990 2 V HN 0.302 nan 8.190 nan 0.000 0.444 3 I N 6.021 126.588 120.570 -0.004 0.000 2.471 3 I HA 0.286 4.456 4.170 0.000 0.000 0.286 3 I C -0.059 176.052 176.117 -0.011 0.000 1.079 3 I CA 0.143 61.438 61.300 -0.008 0.000 1.398 3 I CB 0.834 38.826 38.000 -0.012 0.000 1.403 3 I HN 0.435 nan 8.210 nan 0.000 0.530 4 I N 7.055 127.618 120.570 -0.012 0.000 2.392 4 I HA 0.315 4.485 4.170 0.000 0.000 0.295 4 I C 0.039 176.129 176.117 -0.046 0.000 0.985 4 I CA -0.729 60.562 61.300 -0.015 0.000 1.221 4 I CB 1.518 39.521 38.000 0.004 0.000 1.366 4 I HN 0.455 nan 8.210 nan 0.000 0.467 5 L N 3.829 124.996 121.223 -0.093 0.000 2.375 5 L HA 0.631 4.971 4.340 0.000 0.000 0.268 5 L C -0.497 176.215 176.870 -0.263 0.000 1.058 5 L CA -0.641 54.095 54.840 -0.172 0.000 0.803 5 L CB 1.344 43.271 42.059 -0.221 0.000 1.212 5 L HN 0.476 nan 8.230 nan 0.000 0.451 6 N N -0.153 118.419 118.700 -0.214 0.000 2.456 6 N HA 0.332 5.072 4.740 0.000 0.000 0.288 6 N C -1.222 174.141 175.510 -0.244 0.000 1.059 6 N CA -0.342 52.620 53.050 -0.146 0.000 0.946 6 N CB 0.725 39.183 38.487 -0.048 0.000 1.150 6 N HN 0.692 nan 8.380 nan 0.000 0.479 7 H N 1.301 120.371 119.070 -0.000 0.000 2.473 7 H HA 0.420 4.976 4.556 -0.000 0.000 0.327 7 H C -1.772 173.556 175.328 -0.000 0.000 1.105 7 H CA -1.454 54.594 56.048 -0.000 0.000 1.280 7 H CB 0.373 30.135 29.762 -0.000 0.000 1.450 7 H HN 0.542 nan 8.280 nan 0.000 0.492 8 P HA 0.187 nan 4.420 nan 0.000 0.272 8 P C 0.360 177.696 177.300 0.060 0.000 1.223 8 P CA -0.451 62.684 63.100 0.058 0.000 0.784 8 P CB 0.830 32.553 31.700 0.038 0.000 0.923 9 G N 1.080 109.903 108.800 0.038 0.000 2.444 9 G HA2 0.243 4.203 3.960 0.000 0.000 0.268 9 G HA3 0.243 4.203 3.960 0.000 0.000 0.268 9 G C -0.816 174.097 174.900 0.022 0.000 1.203 9 G CA -0.551 44.566 45.100 0.028 0.000 0.835 9 G HN 0.480 nan 8.290 nan 0.000 0.543 10 Q N 0.834 120.644 119.800 0.016 0.000 2.322 10 Q HA 0.272 4.612 4.340 0.000 0.000 0.256 10 Q C -0.007 175.998 176.000 0.008 0.000 0.960 10 Q CA -0.210 55.600 55.803 0.012 0.000 0.934 10 Q CB 1.942 30.686 28.738 0.009 0.000 1.200 10 Q HN 0.458 nan 8.270 nan 0.000 0.435 11 I N 2.399 122.974 120.570 0.008 0.000 2.556 11 I HA -0.019 4.151 4.170 0.000 0.000 0.284 11 I C 0.739 176.859 176.117 0.005 0.000 1.114 11 I CA -0.064 61.240 61.300 0.006 0.000 1.418 11 I CB 0.708 38.712 38.000 0.006 0.000 1.394 11 I HN 0.589 nan 8.210 nan 0.000 0.552 12 S N 5.437 121.139 115.700 0.003 0.000 2.549 12 S HA 0.566 5.036 4.470 0.000 0.000 0.279 12 S C 0.045 174.646 174.600 0.002 0.000 1.321 12 S CA -0.931 57.270 58.200 0.002 0.000 1.054 12 S CB 1.451 64.652 63.200 0.002 0.000 0.899 12 S HN 0.706 nan 8.310 nan 0.000 0.497 13 A N 0.000 122.821 122.820 0.002 0.000 0.000 13 A HA 0.000 4.320 4.320 0.000 0.000 0.000 13 A CA 0.000 52.038 52.037 0.002 0.000 0.000 13 A CB 0.000 19.001 19.000 0.002 0.000 0.000 13 A HN 0.000 nan 8.150 nan 0.000 0.000