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 1vwa_1_P DATA FIRST_RESID 1 DATA SEQUENCE FSHPQNT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.044 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 S N 1.460 117.202 115.700 0.070 0.000 3.037 2 S HA -0.202 nan 4.470 nan 0.000 0.855 2 S C -2.438 172.078 174.600 -0.140 0.000 0.983 2 S CA 0.052 58.242 58.200 -0.016 0.000 1.331 2 S CB -0.007 63.169 63.200 -0.039 0.000 0.947 2 S HN 0.178 8.672 8.310 0.306 0.000 0.240 3 H N 3.454 122.447 119.070 -0.127 0.000 2.967 3 H HA 0.183 nan 4.556 nan 0.000 0.318 3 H C -1.790 173.504 175.328 -0.056 0.000 1.375 3 H CA -0.493 55.481 56.048 -0.123 0.000 1.132 3 H CB 1.648 31.375 29.762 -0.058 0.000 1.848 3 H HN 0.157 8.451 8.280 0.024 0.000 0.524 4 P HA 0.127 nan 4.420 nan 0.000 0.240 4 P C -0.215 177.092 177.300 0.012 0.000 1.190 4 P CA 0.465 63.438 63.100 -0.213 0.000 0.781 4 P CB 0.637 32.185 31.700 -0.252 0.000 0.931 5 Q N -1.624 118.333 119.800 0.262 0.000 2.181 5 Q HA -0.257 nan 4.340 nan 0.000 0.205 5 Q C -0.278 175.789 176.000 0.111 0.000 0.980 5 Q CA 1.829 57.759 55.803 0.213 0.000 0.862 5 Q CB 0.620 29.509 28.738 0.251 0.000 0.905 5 Q HN -0.141 8.506 8.270 0.705 0.046 0.429 6 N N -2.483 116.279 118.700 0.104 0.000 2.308 6 N HA 0.137 nan 4.740 nan 0.000 0.283 6 N C -0.776 174.762 175.510 0.046 0.000 1.105 6 N CA -0.213 52.873 53.050 0.061 0.000 0.840 6 N CB 1.752 40.274 38.487 0.058 0.000 1.633 6 N HN -0.236 8.197 8.380 0.129 0.025 0.476 7 T N 0.000 114.571 114.554 0.029 0.000 3.816 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T CA 0.000 62.111 62.100 0.017 0.000 1.349 7 T CB 0.000 68.880 68.868 0.019 0.000 0.612 7 T HN 0.000 8.257 8.240 0.028 0.000 0.658