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 3c2g_1_C DATA FIRST_RESID 7 DATA SEQUENCE GDEVKVFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.100 45.100 0.001 0.000 0.502 8 D N 0.509 120.911 120.400 0.003 0.000 2.368 8 D HA 0.495 5.135 4.640 -0.000 0.000 0.240 8 D C 0.830 177.133 176.300 0.004 0.000 1.169 8 D CA 0.696 54.700 54.000 0.006 0.000 0.906 8 D CB 1.006 41.811 40.800 0.009 0.000 1.187 8 D HN 0.826 nan 8.370 nan 0.000 0.435 9 E N 0.211 120.415 120.200 0.006 0.000 2.166 9 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 9 E C -0.816 175.788 176.600 0.007 0.000 0.941 9 E CA -0.846 55.555 56.400 0.002 0.000 0.784 9 E CB 1.246 30.945 29.700 -0.001 0.000 1.115 9 E HN 0.258 nan 8.360 nan 0.000 0.399 10 V N 2.793 122.705 119.914 -0.004 0.000 2.495 10 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 10 V C -0.022 176.046 176.094 -0.044 0.000 1.031 10 V CA -0.918 61.382 62.300 -0.000 0.000 0.871 10 V CB 1.667 33.491 31.823 0.002 0.000 0.988 10 V HN 0.785 nan 8.190 nan 0.000 0.432 11 K N 3.362 123.724 120.400 -0.063 0.000 2.274 11 K HA 0.651 4.971 4.320 -0.000 0.000 0.262 11 K C -1.159 175.240 176.600 -0.336 0.000 0.961 11 K CA -0.544 55.585 56.287 -0.264 0.000 0.833 11 K CB 1.873 34.114 32.500 -0.432 0.000 1.102 11 K HN 0.491 nan 8.250 nan 0.000 0.436 12 V N 5.763 125.483 119.914 -0.322 0.000 2.408 12 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 12 V C -0.490 175.409 176.094 -0.325 0.000 1.047 12 V CA -0.235 61.944 62.300 -0.202 0.000 0.937 12 V CB 0.247 32.013 31.823 -0.095 0.000 0.999 12 V HN 0.626 nan 8.190 nan 0.000 0.472 13 F N 5.792 125.742 119.950 -0.000 0.000 2.461 13 F HA 0.563 5.090 4.527 -0.000 0.000 0.321 13 F C 0.822 176.622 175.800 -0.000 0.000 1.203 13 F CA -0.219 57.781 58.000 -0.000 0.000 1.238 13 F CB 0.029 39.029 39.000 -0.000 0.000 1.528 13 F HN 0.391 nan 8.300 nan 0.000 0.554 14 R N 0.000 120.558 120.500 0.097 0.000 2.786 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 14 R CA 0.000 56.139 56.100 0.066 0.000 0.921 14 R CB 0.000 30.328 30.300 0.046 0.000 0.687 14 R HN 0.000 nan 8.270 nan 0.000 0.535