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 1of2_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRKWRRWHL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.041 0.000 0.893 1 R CA 0.000 56.119 56.100 0.031 0.000 0.921 1 R CB 0.000 30.318 30.300 0.031 0.000 0.687 2 R N 1.837 122.366 120.500 0.048 0.000 2.679 2 R HA 0.150 4.494 4.340 0.007 0.000 0.269 2 R C -0.205 176.140 176.300 0.075 0.000 1.076 2 R CA -0.367 55.763 56.100 0.049 0.000 1.160 2 R CB 0.628 30.950 30.300 0.036 0.000 1.054 2 R HN 0.671 nan 8.270 nan 0.000 0.507 3 K N 1.565 122.004 120.400 0.065 0.000 2.326 3 K HA -0.067 4.257 4.320 0.007 0.000 0.275 3 K C 0.299 176.954 176.600 0.092 0.000 1.018 3 K CA -0.421 55.919 56.287 0.087 0.000 0.962 3 K CB 0.889 33.433 32.500 0.073 0.000 0.953 3 K HN 0.710 nan 8.250 nan 0.000 0.475 4 W N 4.111 125.364 121.300 -0.077 0.000 2.443 4 W HA -0.016 4.655 4.660 0.018 0.000 0.296 4 W C 0.031 176.433 176.519 -0.196 0.000 1.202 4 W CA 0.416 57.697 57.345 -0.107 0.000 1.312 4 W CB 0.380 29.796 29.460 -0.073 0.000 1.120 4 W HN 0.600 nan 8.180 nan 0.000 0.536 5 R N 1.060 121.461 120.500 -0.164 0.000 2.500 5 R HA 0.360 4.704 4.340 0.007 0.000 0.277 5 R C -0.173 175.516 176.300 -1.017 0.000 1.026 5 R CA -0.226 55.553 56.100 -0.536 0.000 1.058 5 R CB 1.421 31.526 30.300 -0.325 0.000 1.078 5 R HN 0.041 nan 8.270 nan 0.000 0.509 6 R N 0.844 120.472 120.500 -1.452 0.000 2.712 6 R HA 0.412 4.756 4.340 0.007 0.000 0.272 6 R C -1.777 173.766 176.300 -1.262 0.000 1.032 6 R CA -0.925 54.292 56.100 -1.473 0.000 0.874 6 R CB 1.427 31.346 30.300 -0.636 0.000 1.256 6 R HN 0.541 nan 8.270 nan 0.000 0.468 7 W N 1.239 122.457 121.300 -0.138 0.000 3.129 7 W HA 0.354 5.006 4.660 -0.013 0.000 0.333 7 W C -0.397 176.055 176.519 -0.111 0.000 1.141 7 W CA -0.873 56.407 57.345 -0.110 0.000 1.224 7 W CB 1.269 30.709 29.460 -0.034 0.000 1.393 7 W HN 0.471 nan 8.180 nan 0.000 0.499 8 H N 2.693 121.859 119.070 0.161 0.000 2.897 8 H HA 0.154 4.715 4.556 0.008 0.000 0.347 8 H C 0.951 176.338 175.328 0.099 0.000 1.068 8 H CA 0.588 56.692 56.048 0.092 0.000 1.426 8 H CB 1.143 30.938 29.762 0.055 0.000 1.410 8 H HN 0.138 nan 8.280 nan 0.000 0.597 9 L N 0.000 121.350 121.223 0.212 0.000 2.949 9 L HA 0.000 4.344 4.340 0.007 0.000 0.249 9 L CA 0.000 54.917 54.840 0.128 0.000 0.813 9 L CB 0.000 42.115 42.059 0.094 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502