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 3dmw_1_A DATA FIRST_RESID 3 DATA SEQUENCE IGPXGPRGNR GERGSEGSXG HXGXXGPXGP XGAXGPC 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.117 176.117 0.000 0.000 1.063 3 I CA 0.000 61.300 61.300 0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 0.000 0.000 1.214 4 G N 2.114 110.914 108.800 0.000 0.000 2.238 4 G HA2 0.551 4.511 3.960 0.000 0.000 0.276 4 G HA3 0.551 4.511 3.960 0.000 0.000 0.276 4 G C -3.083 171.817 174.900 0.000 0.000 1.744 4 G CA -0.698 44.402 45.100 0.000 0.000 0.912 4 G HN 0.509 nan 8.290 nan 0.000 0.744 8 P HA 0.635 nan 4.420 nan 0.000 0.274 8 P C -0.132 177.168 177.300 0.000 0.000 1.237 8 P CA -0.590 62.510 63.100 0.000 0.000 0.793 8 P CB 0.603 32.303 31.700 0.000 0.000 0.977 9 R N 0.863 121.363 120.500 0.000 0.000 2.590 9 R HA 0.392 4.732 4.340 0.000 0.000 0.274 9 R C 0.607 176.907 176.300 0.000 0.000 1.061 9 R CA 0.380 56.480 56.100 0.000 0.000 1.081 9 R CB -0.320 29.981 30.300 0.000 0.000 0.984 9 R HN 0.686 nan 8.270 nan 0.000 0.448 10 G N 2.720 111.520 108.800 0.000 0.000 2.712 10 G HA2 -0.006 3.954 3.960 0.000 0.000 0.258 10 G HA3 -0.006 3.954 3.960 0.000 0.000 0.258 10 G C -0.502 174.398 174.900 0.000 0.000 1.241 10 G CA -0.650 44.450 45.100 0.000 0.000 0.923 10 G HN 0.744 nan 8.290 nan 0.000 0.548 11 N N -0.103 118.597 118.700 0.000 0.000 2.467 11 N HA 0.118 4.858 4.740 0.000 0.000 0.262 11 N C 0.399 175.909 175.510 0.000 0.000 1.234 11 N CA -0.372 52.678 53.050 0.000 0.000 0.952 11 N CB 0.791 39.278 38.487 0.000 0.000 1.158 11 N HN 0.319 nan 8.380 nan 0.000 0.463 12 R N 0.551 121.051 120.500 0.000 0.000 2.489 12 R HA 0.104 4.444 4.340 0.000 0.000 0.287 12 R C 0.484 176.785 176.300 0.001 0.000 1.053 12 R CA -0.149 55.952 56.100 0.001 0.000 1.036 12 R CB 0.001 30.301 30.300 0.001 0.000 0.966 12 R HN 0.653 nan 8.270 nan 0.000 0.432 13 G N 2.497 111.297 108.800 0.001 0.000 2.614 13 G HA2 -0.034 3.926 3.960 0.000 0.000 0.239 13 G HA3 -0.034 3.926 3.960 0.000 0.000 0.239 13 G C -0.296 174.605 174.900 0.001 0.000 1.240 13 G CA -0.486 44.614 45.100 0.001 0.000 0.842 13 G HN 0.725 nan 8.290 nan 0.000 0.584 14 E N 0.271 120.472 120.200 0.001 0.000 2.383 14 E HA 0.222 4.572 4.350 0.000 0.000 0.264 14 E C 0.548 177.149 176.600 0.001 0.000 1.050 14 E CA -0.683 55.718 56.400 0.001 0.000 0.896 14 E CB 0.797 30.497 29.700 0.001 0.000 0.982 14 E HN 0.646 nan 8.360 nan 0.000 0.424 15 R N 1.843 122.344 120.500 0.001 0.000 2.594 15 R HA 0.269 4.609 4.340 0.000 0.000 0.272 15 R C 0.402 176.702 176.300 0.001 0.000 1.074 15 R CA -0.155 55.946 56.100 0.001 0.000 1.105 15 R CB 0.386 30.687 30.300 0.001 0.000 1.008 15 R HN 0.621 nan 8.270 nan 0.000 0.472 16 G N 1.439 110.240 108.800 0.002 0.000 2.732 16 G HA2 0.073 4.033 3.960 0.000 0.000 0.244 16 G HA3 0.073 4.033 3.960 0.000 0.000 0.244 16 G C -0.427 174.474 174.900 0.002 0.000 1.226 16 G CA -0.408 44.693 45.100 0.002 0.000 0.860 16 G HN 0.797 nan 8.290 nan 0.000 0.583 17 S N 0.368 116.069 115.700 0.002 0.000 2.576 17 S HA 0.262 4.732 4.470 0.000 0.000 0.276 17 S C -0.012 174.590 174.600 0.003 0.000 1.339 17 S CA -0.739 57.462 58.200 0.003 0.000 1.039 17 S CB 1.342 64.544 63.200 0.003 0.000 0.902 17 S HN 0.598 nan 8.310 nan 0.000 0.516 18 E N 1.425 121.627 120.200 0.003 0.000 2.404 18 E HA 0.285 4.635 4.350 0.000 0.000 0.261 18 E C 0.954 177.557 176.600 0.005 0.000 1.074 18 E CA 0.007 56.409 56.400 0.004 0.000 0.917 18 E CB -0.031 29.671 29.700 0.004 0.000 0.965 18 E HN 0.825 nan 8.360 nan 0.000 0.433 19 G N 1.343 110.146 108.800 0.006 0.000 2.664 19 G HA2 0.154 4.114 3.960 0.000 0.000 0.242 19 G HA3 0.154 4.114 3.960 0.000 0.000 0.242 19 G C 0.205 175.110 174.900 0.009 0.000 1.225 19 G CA -0.401 44.703 45.100 0.007 0.000 0.849 19 G HN 0.347 nan 8.290 nan 0.000 0.581 38 P HA 0.683 nan 4.420 nan 0.000 0.282 38 P C -0.108 177.192 177.300 0.000 0.000 1.287 38 P CA -0.585 62.515 63.100 0.000 0.000 0.792 38 P CB 0.489 32.189 31.700 0.000 0.000 1.163 39 C N 0.000 119.300 119.300 0.000 0.000 2.653 39 C HA 0.000 4.460 4.460 0.000 0.000 0.325 39 C CA 0.000 59.018 59.018 0.000 0.000 1.963 39 C CB 0.000 27.740 27.740 0.000 0.000 2.134 39 C HN 0.000 nan 8.230 nan 0.000 0.568