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 3jrv_1_D DATA FIRST_RESID 82 DATA SEQUENCE SSFFSDR 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.531 174.600 -0.114 0.000 1.055 82 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 82 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 83 S N -0.011 115.573 115.700 -0.192 0.000 2.547 83 S HA 0.680 5.152 4.470 0.005 0.000 0.270 83 S C -0.904 173.513 174.600 -0.304 0.000 1.150 83 S CA -0.751 57.386 58.200 -0.105 0.000 0.850 83 S CB 0.775 64.019 63.200 0.073 0.000 1.118 83 S HN 0.688 nan 8.310 nan 0.000 0.461 84 F N 1.656 121.583 119.950 -0.038 0.000 2.710 84 F HA 0.391 4.918 4.527 0.000 0.000 0.298 84 F C 0.478 176.097 175.800 -0.301 0.000 1.137 84 F CA 0.035 57.915 58.000 -0.200 0.000 1.444 84 F CB 0.163 38.986 39.000 -0.295 0.000 1.111 84 F HN 0.379 nan 8.300 nan 0.000 0.580 85 F N -0.698 119.320 119.950 0.112 0.000 2.377 85 F HA 0.202 4.731 4.527 0.004 0.000 0.328 85 F C 1.623 177.440 175.800 0.027 0.000 1.094 85 F CA -0.217 57.824 58.000 0.069 0.000 1.093 85 F CB 0.932 39.965 39.000 0.055 0.000 1.214 85 F HN -0.360 nan 8.300 nan 0.000 0.518 86 S N -0.145 115.688 115.700 0.222 0.000 2.461 86 S HA -0.100 4.373 4.470 0.005 0.000 0.228 86 S C 0.834 175.488 174.600 0.090 0.000 1.005 86 S CA 0.852 59.119 58.200 0.112 0.000 0.942 86 S CB -0.253 63.003 63.200 0.095 0.000 0.776 86 S HN 0.709 nan 8.310 nan 0.000 0.514 87 D N 0.356 120.823 120.400 0.112 0.000 2.501 87 D HA 0.167 4.809 4.640 0.005 0.000 0.226 87 D C 0.579 176.910 176.300 0.052 0.000 1.198 87 D CA -0.222 53.815 54.000 0.063 0.000 0.830 87 D CB 0.348 41.175 40.800 0.045 0.000 1.014 87 D HN 0.052 nan 8.370 nan 0.000 0.496 88 R N 0.000 120.545 120.500 0.076 0.000 2.786 88 R HA 0.000 4.343 4.340 0.005 0.000 0.208 88 R CA 0.000 56.135 56.100 0.059 0.000 0.921 88 R CB 0.000 30.356 30.300 0.094 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535