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 3d3v_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGXPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.899 176.870 0.049 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 L N 3.102 124.356 121.223 0.051 0.000 2.476 2 L HA 0.253 4.594 4.340 0.000 0.000 0.264 2 L C 0.150 177.101 176.870 0.135 0.000 1.224 2 L CA -0.017 54.873 54.840 0.085 0.000 0.821 2 L CB 0.067 42.164 42.059 0.063 0.000 1.101 2 L HN 0.514 nan 8.230 nan 0.000 0.488 3 F N 0.544 120.487 119.950 -0.011 0.000 2.518 3 F HA 0.397 4.924 4.527 -0.000 0.000 0.359 3 F C 0.827 176.616 175.800 -0.018 0.000 1.118 3 F CA -0.608 57.383 58.000 -0.014 0.000 1.287 3 F CB 0.528 39.519 39.000 -0.015 0.000 1.132 3 F HN 0.357 nan 8.300 nan 0.000 0.587 7 V N 1.715 121.609 119.914 -0.033 0.000 2.604 7 V HA 0.331 4.451 4.120 0.000 0.000 0.305 7 V C -0.183 175.888 176.094 -0.038 0.000 1.043 7 V CA -0.770 61.462 62.300 -0.115 0.000 0.888 7 V CB 1.265 33.071 31.823 -0.028 0.000 0.995 7 V HN 0.478 nan 8.190 nan 0.000 0.429 8 Y N 3.057 123.374 120.300 0.028 0.000 2.986 8 Y HA 0.108 4.659 4.550 0.001 0.000 0.342 8 Y C 0.914 176.828 175.900 0.022 0.000 1.275 8 Y CA 0.300 58.413 58.100 0.022 0.000 1.527 8 Y CB -0.087 38.382 38.460 0.014 0.000 1.296 8 Y HN 0.586 nan 8.280 nan 0.000 0.628 9 V N 0.000 120.027 119.914 0.188 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.363 62.300 0.105 0.000 1.235 9 V CB 0.000 31.865 31.823 0.071 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556