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 1ddv_1_B DATA FIRST_RESID 1001 DATA SEQUENCE TPPSPF 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 1001 T HA 0.000 nan 4.350 nan 0.000 0.228 1001 T C 0.000 174.722 174.700 0.036 0.000 1.109 1001 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1001 T CB 0.000 68.882 68.868 0.023 0.000 0.612 1002 P HA 0.476 nan 4.420 nan 0.000 0.269 1002 P C -2.538 174.825 177.300 0.104 0.000 1.217 1002 P CA -0.773 62.375 63.100 0.079 0.000 0.783 1002 P CB -0.325 31.437 31.700 0.103 0.000 0.898 1003 P HA 0.133 nan 4.420 nan 0.000 0.275 1003 P C -0.517 176.890 177.300 0.178 0.000 1.228 1003 P CA -0.429 62.770 63.100 0.165 0.000 0.786 1003 P CB 0.448 32.278 31.700 0.216 0.000 0.927 1004 S N 2.417 118.150 115.700 0.056 0.000 2.580 1004 S HA 0.317 4.788 4.470 0.002 0.000 0.274 1004 S C -1.586 172.877 174.600 -0.228 0.000 1.329 1004 S CA -0.790 57.377 58.200 -0.054 0.000 1.036 1004 S CB 0.082 63.251 63.200 -0.052 0.000 0.919 1004 S HN 0.415 nan 8.310 nan 0.000 0.515 1005 P HA 0.338 nan 4.420 nan 0.000 0.254 1005 P C -0.711 176.390 177.300 -0.331 0.000 1.620 1005 P CA -0.402 62.495 63.100 -0.338 0.000 1.050 1005 P CB -0.301 31.211 31.700 -0.314 0.000 1.539 1006 F N 0.000 119.950 119.950 -0.000 0.000 2.286 1006 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1006 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1006 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 1006 F HN 0.000 nan 8.300 nan 0.000 0.574