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 1nop_1_C DATA FIRST_RESID 720 DATA SEQUENCE KLNYL 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 720 K HA 0.000 nan 4.320 nan 0.000 0.191 720 K C 0.000 176.621 176.600 0.036 0.000 0.988 720 K CA 0.000 56.310 56.287 0.039 0.000 0.838 720 K CB 0.000 32.535 32.500 0.058 0.000 1.064 721 L N 2.133 123.372 121.223 0.028 0.000 2.477 721 L HA 0.140 4.480 4.340 -0.000 0.000 0.220 721 L C 0.231 177.101 176.870 -0.001 0.000 1.106 721 L CA 0.437 55.284 54.840 0.011 0.000 0.851 721 L CB -0.132 41.930 42.059 0.004 0.000 0.994 721 L HN 0.717 nan 8.230 nan 0.000 0.462 722 N N -4.612 114.100 118.700 0.020 0.000 3.395 722 N HA 0.010 4.750 4.740 -0.000 0.000 0.293 722 N C -0.006 175.582 175.510 0.129 0.000 1.489 722 N CA -0.777 52.264 53.050 -0.015 0.000 0.871 722 N CB -0.042 38.399 38.487 -0.077 0.000 1.649 722 N HN -0.126 nan 8.380 nan 0.000 0.501 723 Y N -0.590 119.710 120.300 -0.000 0.000 2.439 723 Y HA 0.183 4.733 4.550 -0.000 0.000 0.292 723 Y C 0.515 176.415 175.900 -0.000 0.000 1.130 723 Y CA -0.049 58.051 58.100 -0.000 0.000 1.254 723 Y CB 0.066 38.526 38.460 -0.000 0.000 1.000 723 Y HN 0.121 nan 8.280 nan 0.000 0.554 724 L N 0.000 121.306 121.223 0.139 0.000 0.000 724 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 724 L CA 0.000 54.887 54.840 0.078 0.000 0.000 724 L CB 0.000 42.090 42.059 0.051 0.000 0.000 724 L HN 0.000 nan 8.230 nan 0.000 0.000