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 1okv_1_E DATA FIRST_RESID 30 DATA SEQUENCE RRLIF 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.278 176.300 -0.037 0.000 0.893 30 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 30 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 31 R N 2.098 122.576 120.500 -0.037 0.000 2.570 31 R HA 0.143 4.483 4.340 0.000 0.000 0.277 31 R C -0.639 175.599 176.300 -0.103 0.000 1.039 31 R CA -0.138 55.938 56.100 -0.040 0.000 1.065 31 R CB 0.487 30.772 30.300 -0.026 0.000 0.964 31 R HN 0.605 nan 8.270 nan 0.000 0.428 32 L N 5.574 126.706 121.223 -0.152 0.000 2.281 32 L HA 0.214 4.554 4.340 0.000 0.000 0.285 32 L C 0.249 176.768 176.870 -0.585 0.000 1.074 32 L CA -0.638 53.949 54.840 -0.422 0.000 0.817 32 L CB 1.160 42.858 42.059 -0.601 0.000 1.168 32 L HN 0.574 nan 8.230 nan 0.000 0.434 33 I N 4.838 125.112 120.570 -0.493 0.000 2.347 33 I HA 0.198 4.368 4.170 0.000 0.000 0.294 33 I C -0.027 175.841 176.117 -0.415 0.000 1.090 33 I CA 0.441 61.545 61.300 -0.327 0.000 1.314 33 I CB -0.322 37.576 38.000 -0.170 0.000 1.423 33 I HN 0.360 nan 8.210 nan 0.000 0.503 34 F N 0.000 119.950 119.950 -0.000 0.000 0.000 34 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 34 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 34 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 34 F HN 0.000 nan 8.300 nan 0.000 0.000