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 3njf_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 0.324 120.124 119.800 -0.000 0.000 2.274 118 Q HA 0.620 4.960 4.340 -0.000 0.000 0.260 118 Q C -0.720 175.280 176.000 -0.000 0.000 0.974 118 Q CA -0.753 55.050 55.803 -0.000 0.000 0.876 118 Q CB 2.309 31.047 28.738 -0.000 0.000 1.297 118 Q HN 0.338 8.608 8.270 -0.000 0.000 0.446 119 I N 3.276 123.846 120.570 -0.000 0.000 2.436 119 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 119 I C -0.228 175.889 176.117 -0.000 0.000 1.010 119 I CA -0.624 60.676 61.300 -0.000 0.000 1.098 119 I CB 1.603 39.603 38.000 -0.000 0.000 1.266 119 I HN 0.507 8.717 8.210 -0.000 0.000 0.434 120 I N 6.040 126.610 120.570 -0.000 0.000 2.378 120 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 120 I C -0.246 175.871 176.117 -0.000 0.000 0.992 120 I CA -0.614 60.686 61.300 -0.000 0.000 1.154 120 I CB 1.389 39.389 38.000 -0.000 0.000 1.315 120 I HN 0.419 8.630 8.210 -0.000 0.000 0.448 121 N N 6.449 125.149 118.700 -0.000 0.000 2.421 121 N HA 0.437 5.177 4.740 -0.000 0.000 0.285 121 N C -0.689 174.821 175.510 -0.000 0.000 1.027 121 N CA -0.525 52.525 53.050 -0.000 0.000 0.918 121 N CB 1.591 40.078 38.487 -0.000 0.000 1.152 121 N HN 0.421 8.801 8.380 -0.000 0.000 0.485 122 R N 2.271 122.771 120.500 -0.000 0.000 2.513 122 R HA 0.315 4.655 4.340 -0.000 0.000 0.283 122 R C -1.712 174.588 176.300 -0.000 0.000 1.535 122 R CA -1.185 54.915 56.100 -0.000 0.000 1.315 122 R CB 0.394 30.694 30.300 -0.000 0.000 1.163 122 R HN 0.504 8.774 8.270 -0.000 0.000 0.573 123 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