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 3nji_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 1.713 121.513 119.800 -0.000 0.000 2.333 118 Q HA 0.534 4.874 4.340 -0.000 0.000 0.265 118 Q C -0.358 175.642 176.000 -0.000 0.000 0.989 118 Q CA -0.908 54.895 55.803 -0.000 0.000 0.842 118 Q CB 2.235 30.973 28.738 -0.000 0.000 1.262 118 Q HN 0.337 8.607 8.270 -0.000 0.000 0.451 119 I N 3.037 123.607 120.570 -0.000 0.000 2.472 119 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 119 I C -0.170 175.947 176.117 -0.000 0.000 1.016 119 I CA -0.556 60.744 61.300 -0.000 0.000 1.348 119 I CB 1.142 39.142 38.000 -0.000 0.000 1.417 119 I HN 0.553 8.763 8.210 -0.000 0.000 0.521 120 I N 5.827 126.397 120.570 -0.000 0.000 2.439 120 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 120 I C -0.083 176.034 176.117 -0.000 0.000 1.023 120 I CA -0.441 60.859 61.300 -0.000 0.000 1.100 120 I CB 0.830 38.830 38.000 -0.000 0.000 1.238 120 I HN 0.316 8.526 8.210 -0.000 0.000 0.445 121 N N 6.090 124.790 118.700 -0.000 0.000 2.430 121 N HA 0.332 5.072 4.740 -0.000 0.000 0.265 121 N C -0.335 175.175 175.510 -0.000 0.000 1.100 121 N CA -0.113 52.937 53.050 -0.000 0.000 0.961 121 N CB 1.142 39.629 38.487 -0.000 0.000 1.075 121 N HN 0.357 8.737 8.380 -0.000 0.000 0.478 122 R N 2.661 123.161 120.500 -0.000 0.000 2.371 122 R HA 0.416 4.756 4.340 -0.000 0.000 0.312 122 R C -1.843 174.457 176.300 -0.000 0.000 0.980 122 R CA -1.196 54.904 56.100 -0.000 0.000 0.867 122 R CB 0.962 31.262 30.300 -0.000 0.000 1.163 122 R HN 0.509 8.779 8.270 -0.000 0.000 0.492 123 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