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 3njg_1_B DATA FIRST_RESID 117 DATA SEQUENCE PQIINRP 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 117 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 117 P C 0.000 177.300 177.300 -0.000 0.000 1.155 117 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 117 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 118 Q N 0.356 120.156 119.800 -0.000 0.000 2.353 118 Q HA 0.592 4.931 4.340 -0.000 0.000 0.268 118 Q C -0.910 175.090 176.000 -0.000 0.000 1.045 118 Q CA -0.851 54.952 55.803 -0.000 0.000 0.811 118 Q CB 2.334 31.072 28.738 -0.000 0.000 1.305 118 Q HN 0.260 8.530 8.270 -0.000 0.000 0.447 119 I N 3.459 124.029 120.570 -0.000 0.000 2.354 119 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 119 I C -0.046 176.071 176.117 -0.000 0.000 0.989 119 I CA -0.590 60.710 61.300 -0.000 0.000 1.188 119 I CB 1.133 39.133 38.000 -0.000 0.000 1.342 119 I HN 0.543 8.753 8.210 -0.000 0.000 0.457 120 I N 5.922 126.492 120.570 -0.000 0.000 2.339 120 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 120 I C -0.169 175.948 176.117 -0.000 0.000 0.994 120 I CA -0.611 60.689 61.300 -0.000 0.000 1.191 120 I CB 1.243 39.243 38.000 -0.000 0.000 1.343 120 I HN 0.415 8.625 8.210 -0.000 0.000 0.458 121 N N 6.796 125.496 118.700 -0.000 0.000 2.422 121 N HA 0.326 5.066 4.740 -0.000 0.000 0.266 121 N C -0.660 174.850 175.510 -0.000 0.000 1.007 121 N CA -0.389 52.661 53.050 -0.000 0.000 0.941 121 N CB 1.141 39.628 38.487 -0.000 0.000 1.115 121 N HN 0.393 8.773 8.380 -0.000 0.000 0.492 122 R N 2.726 123.226 120.500 -0.000 0.000 2.287 122 R HA 0.396 4.736 4.340 -0.000 0.000 0.316 122 R C -1.750 174.550 176.300 -0.000 0.000 1.050 122 R CA -1.247 54.853 56.100 -0.000 0.000 0.983 122 R CB 0.423 30.723 30.300 -0.000 0.000 1.140 122 R HN 0.439 8.709 8.270 -0.000 0.000 0.528 123 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 123 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 123 P CB 0.000 31.700 31.700 -0.000 0.000 0.726