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 2on9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQIVYK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 Q N 4.311 124.101 119.800 -0.017 0.000 2.341 2 Q HA 0.779 5.110 4.340 -0.014 0.000 0.268 2 Q C -1.481 174.494 176.000 -0.042 0.000 1.013 2 Q CA -0.531 55.259 55.803 -0.021 0.000 0.798 2 Q CB 1.847 30.572 28.738 -0.021 0.000 1.253 2 Q HN 0.782 nan 8.270 nan 0.000 0.457 3 I N 4.071 124.615 120.570 -0.043 0.000 2.447 3 I HA 0.412 4.574 4.170 -0.014 0.000 0.287 3 I C -1.016 175.041 176.117 -0.101 0.000 1.023 3 I CA -0.892 60.350 61.300 -0.097 0.000 1.083 3 I CB 2.059 40.023 38.000 -0.060 0.000 1.245 3 I HN 0.312 nan 8.210 nan 0.000 0.434 4 V N 6.701 126.503 119.914 -0.186 0.000 2.531 4 V HA 0.390 4.502 4.120 -0.014 0.000 0.301 4 V C -1.163 174.801 176.094 -0.216 0.000 1.034 4 V CA -0.737 61.495 62.300 -0.113 0.000 0.865 4 V CB 1.683 33.469 31.823 -0.061 0.000 0.995 4 V HN 0.424 nan 8.190 nan 0.000 0.424 5 Y N 5.104 125.404 120.300 -0.000 0.000 2.356 5 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 5 Y C 0.398 176.298 175.900 -0.000 0.000 0.958 5 Y CA -0.511 57.589 58.100 -0.000 0.000 1.196 5 Y CB 1.505 39.965 38.460 -0.000 0.000 1.137 5 Y HN 0.693 nan 8.280 nan 0.000 0.485 6 K N 0.000 120.475 120.400 0.126 0.000 2.780 6 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 6 K CA 0.000 56.335 56.287 0.079 0.000 0.838 6 K CB 0.000 32.529 32.500 0.048 0.000 1.064 6 K HN 0.000 nan 8.250 nan 0.000 0.543