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_D 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 3.958 3.960 -0.004 0.000 0.244 7 G C 0.000 174.902 174.900 0.003 0.000 0.946 7 G CA 0.000 45.101 45.100 0.002 0.000 0.502 8 D N 0.606 121.009 120.400 0.005 0.000 2.358 8 D HA 0.368 5.005 4.640 -0.004 0.000 0.244 8 D C 0.141 176.445 176.300 0.007 0.000 1.163 8 D CA 0.141 54.146 54.000 0.008 0.000 0.945 8 D CB 0.947 41.753 40.800 0.011 0.000 1.152 8 D HN 0.326 nan 8.370 nan 0.000 0.451 9 E N 0.330 120.536 120.200 0.010 0.000 2.156 9 E HA 0.364 4.711 4.350 -0.004 0.000 0.279 9 E C -0.703 175.905 176.600 0.014 0.000 0.965 9 E CA -0.805 55.599 56.400 0.006 0.000 0.789 9 E CB 2.347 32.049 29.700 0.004 0.000 1.098 9 E HN 0.042 nan 8.360 nan 0.000 0.397 10 V N 3.017 122.934 119.914 0.006 0.000 2.448 10 V HA 0.301 4.419 4.120 -0.004 0.000 0.295 10 V C -0.586 175.493 176.094 -0.025 0.000 1.025 10 V CA -0.711 61.598 62.300 0.014 0.000 0.859 10 V CB 1.596 33.431 31.823 0.020 0.000 0.988 10 V HN 0.558 nan 8.190 nan 0.000 0.431 11 K N 5.310 125.688 120.400 -0.036 0.000 2.240 11 K HA 0.589 4.907 4.320 -0.004 0.000 0.271 11 K C -1.094 175.332 176.600 -0.290 0.000 1.018 11 K CA -0.603 55.544 56.287 -0.232 0.000 0.874 11 K CB 1.737 33.993 32.500 -0.406 0.000 1.098 11 K HN 0.597 nan 8.250 nan 0.000 0.458 12 V N 5.872 125.623 119.914 -0.272 0.000 2.455 12 V HA 0.153 4.270 4.120 -0.004 0.000 0.273 12 V C -0.340 175.581 176.094 -0.290 0.000 1.045 12 V CA -0.085 62.120 62.300 -0.159 0.000 0.976 12 V CB 0.178 31.954 31.823 -0.078 0.000 0.993 12 V HN 0.612 nan 8.190 nan 0.000 0.475 13 F N 5.776 125.726 119.950 -0.000 0.000 2.461 13 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 13 F C 0.833 176.633 175.800 -0.000 0.000 1.203 13 F CA -0.266 57.734 58.000 -0.000 0.000 1.238 13 F CB 0.092 39.092 39.000 -0.000 0.000 1.528 13 F HN 0.390 nan 8.300 nan 0.000 0.554 14 R N 0.000 120.559 120.500 0.098 0.000 2.786 14 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 14 R CA 0.000 56.141 56.100 0.068 0.000 0.921 14 R CB 0.000 30.328 30.300 0.048 0.000 0.687 14 R HN 0.000 nan 8.270 nan 0.000 0.535