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 3njj_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 0.075 119.875 119.800 -0.000 0.000 2.345 118 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 118 Q C -0.849 175.151 176.000 -0.000 0.000 1.054 118 Q CA -0.994 54.809 55.803 -0.000 0.000 0.835 118 Q CB 2.281 31.019 28.738 -0.000 0.000 1.339 118 Q HN 0.264 8.534 8.270 -0.000 0.000 0.447 119 I N 2.465 123.035 120.570 -0.000 0.000 2.441 119 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 119 I C -0.224 175.893 176.117 -0.000 0.000 0.994 119 I CA -0.635 60.665 61.300 -0.000 0.000 1.144 119 I CB 1.431 39.431 38.000 -0.000 0.000 1.314 119 I HN 0.557 8.767 8.210 -0.000 0.000 0.445 120 I N 5.353 125.923 120.570 -0.000 0.000 2.410 120 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 120 I C -0.452 175.665 176.117 -0.000 0.000 1.009 120 I CA -0.622 60.678 61.300 -0.000 0.000 1.111 120 I CB 1.503 39.503 38.000 -0.000 0.000 1.262 120 I HN 0.412 8.621 8.210 -0.000 0.000 0.443 121 N N 6.526 125.226 118.700 -0.000 0.000 2.419 121 N HA 0.357 5.097 4.740 -0.000 0.000 0.264 121 N C -0.522 174.988 175.510 -0.000 0.000 1.031 121 N CA -0.287 52.763 53.050 -0.000 0.000 0.951 121 N CB 1.229 39.716 38.487 -0.000 0.000 1.101 121 N HN 0.410 8.790 8.380 -0.000 0.000 0.488 122 R N 2.411 122.911 120.500 -0.000 0.000 2.402 122 R HA 0.321 4.661 4.340 -0.000 0.000 0.290 122 R C -1.688 174.612 176.300 -0.000 0.000 1.321 122 R CA -1.192 54.908 56.100 -0.000 0.000 1.283 122 R CB 0.704 31.004 30.300 -0.000 0.000 1.111 122 R HN 0.539 8.809 8.270 -0.000 0.000 0.578 123 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