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 4thn_1_I DATA FIRST_RESID 2 DATA SEQUENCE RXXXXXXXXX XXXXDYEEIP XXY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 17 Y N 2.362 122.659 120.300 -0.005 0.000 2.299 17 Y HA 0.387 4.934 4.550 -0.006 0.000 0.326 17 Y C 1.287 177.183 175.900 -0.006 0.000 1.164 17 Y CA -0.911 57.184 58.100 -0.008 0.000 1.234 17 Y CB 0.619 39.072 38.460 -0.011 0.000 1.219 17 Y HN -0.017 nan 8.280 nan 0.000 0.497 18 E N 3.024 123.289 120.200 0.109 0.000 2.437 18 E HA -0.027 4.322 4.350 -0.003 0.000 0.263 18 E C -0.074 176.574 176.600 0.080 0.000 1.030 18 E CA -0.478 55.960 56.400 0.065 0.000 0.934 18 E CB 0.480 30.201 29.700 0.035 0.000 0.943 18 E HN 0.733 nan 8.360 nan 0.000 0.444 19 E N 4.305 124.538 120.200 0.056 0.000 2.392 19 E HA 0.080 4.429 4.350 -0.003 0.000 0.259 19 E C -0.485 176.141 176.600 0.043 0.000 1.108 19 E CA -0.320 56.110 56.400 0.051 0.000 0.916 19 E CB 0.671 30.397 29.700 0.043 0.000 0.989 19 E HN 0.494 nan 8.360 nan 0.000 0.432 20 I N 2.981 123.575 120.570 0.040 0.000 2.412 20 I HA 0.264 4.432 4.170 -0.003 0.000 0.296 20 I C -1.714 174.455 176.117 0.087 0.000 0.987 20 I CA -2.248 59.074 61.300 0.036 0.000 1.180 20 I CB 1.542 39.547 38.000 0.009 0.000 1.340 20 I HN 0.607 nan 8.210 nan 0.000 0.455 24 Y N 0.000 120.300 120.300 0.000 0.000 2.660 24 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 24 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 24 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 24 Y HN 0.000 nan 8.280 nan 0.000 0.758