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 3n55_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 0.081 119.881 119.800 -0.000 0.000 2.377 118 Q HA 0.654 4.994 4.340 -0.000 0.000 0.271 118 Q C -0.984 175.016 176.000 -0.000 0.000 1.077 118 Q CA -0.920 54.883 55.803 -0.000 0.000 0.820 118 Q CB 2.415 31.153 28.738 -0.000 0.000 1.347 118 Q HN 0.274 8.544 8.270 -0.000 0.000 0.444 119 I N 2.678 123.248 120.570 -0.000 0.000 2.474 119 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 119 I C -0.297 175.820 176.117 -0.000 0.000 1.005 119 I CA -0.636 60.664 61.300 -0.000 0.000 1.113 119 I CB 1.603 39.603 38.000 -0.000 0.000 1.289 119 I HN 0.545 8.755 8.210 -0.000 0.000 0.436 120 I N 5.532 126.102 120.570 -0.000 0.000 2.410 120 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 120 I C -0.388 175.729 176.117 -0.000 0.000 1.009 120 I CA -0.604 60.696 61.300 -0.000 0.000 1.111 120 I CB 1.499 39.499 38.000 -0.000 0.000 1.262 120 I HN 0.393 8.603 8.210 -0.000 0.000 0.443 121 N N 6.375 125.075 118.700 -0.000 0.000 2.426 121 N HA 0.363 5.103 4.740 -0.000 0.000 0.257 121 N C -0.570 174.940 175.510 -0.000 0.000 1.002 121 N CA -0.320 52.730 53.050 -0.000 0.000 0.942 121 N CB 1.190 39.677 38.487 -0.000 0.000 1.112 121 N HN 0.414 8.794 8.380 -0.000 0.000 0.499 122 R N 2.492 122.992 120.500 -0.000 0.000 2.477 122 R HA 0.328 4.668 4.340 -0.000 0.000 0.285 122 R C -1.678 174.622 176.300 -0.000 0.000 1.415 122 R CA -1.225 54.875 56.100 -0.000 0.000 1.446 122 R CB 0.498 30.798 30.300 -0.000 0.000 1.110 122 R HN 0.488 8.758 8.270 -0.000 0.000 0.590 123 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