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 3lks_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFEKSTVM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 1 L CB 0.000 42.077 42.059 0.029 0.000 0.961 2 P HA 0.332 nan 4.420 nan 0.000 0.276 2 P C -0.817 176.563 177.300 0.134 0.000 1.261 2 P CA -0.399 62.752 63.100 0.085 0.000 0.800 2 P CB 0.409 32.145 31.700 0.060 0.000 1.066 3 F N 1.835 121.785 119.950 -0.000 0.000 2.578 3 F HA 0.023 4.550 4.527 -0.000 0.000 0.376 3 F C 1.659 177.459 175.800 -0.000 0.000 1.085 3 F CA -0.596 57.404 58.000 -0.000 0.000 1.260 3 F CB 0.534 39.534 39.000 -0.000 0.000 1.095 3 F HN 0.534 nan 8.300 nan 0.000 0.573 4 E N 2.505 122.400 120.200 -0.508 0.000 2.474 4 E HA 0.017 4.367 4.350 0.000 0.000 0.194 4 E C -0.144 176.118 176.600 -0.563 0.000 1.041 4 E CA 0.152 56.313 56.400 -0.399 0.000 0.874 4 E CB 0.183 29.749 29.700 -0.224 0.000 0.914 4 E HN 0.309 nan 8.360 nan 0.000 0.498 5 K N 1.020 120.737 120.400 -1.139 0.000 2.185 5 K HA 0.328 4.649 4.320 0.000 0.000 0.269 5 K C -1.093 175.255 176.600 -0.421 0.000 0.987 5 K CA -0.403 55.456 56.287 -0.714 0.000 0.865 5 K CB 2.084 34.201 32.500 -0.638 0.000 1.090 5 K HN -0.104 nan 8.250 nan 0.000 0.450 6 S N 1.238 116.832 115.700 -0.177 0.000 2.475 6 S HA 0.642 5.112 4.470 0.000 0.000 0.298 6 S C -1.145 173.451 174.600 -0.006 0.000 1.119 6 S CA -0.506 57.663 58.200 -0.053 0.000 1.085 6 S CB 0.833 64.005 63.200 -0.045 0.000 1.028 6 S HN 0.545 nan 8.310 nan 0.000 0.489 7 T N 2.970 117.548 114.554 0.040 0.000 2.991 7 T HA 0.310 4.660 4.350 0.000 0.000 0.303 7 T C -0.536 174.185 174.700 0.035 0.000 1.015 7 T CA -0.510 61.613 62.100 0.038 0.000 1.007 7 T CB 1.266 70.170 68.868 0.059 0.000 1.034 7 T HN 0.423 nan 8.240 nan 0.000 0.446 8 V N 4.770 124.697 119.914 0.022 0.000 2.788 8 V HA 0.080 4.200 4.120 0.000 0.000 0.307 8 V C 0.762 176.868 176.094 0.021 0.000 1.069 8 V CA 0.323 62.634 62.300 0.018 0.000 1.173 8 V CB 0.007 31.837 31.823 0.011 0.000 0.925 8 V HN 0.828 nan 8.190 nan 0.000 0.492 9 M N 0.000 119.611 119.600 0.019 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.311 55.300 0.018 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411