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 3njn_1_D DATA FIRST_RESID 117 DATA SEQUENCE PAIINRP 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 A N -0.046 122.774 122.820 -0.000 0.000 2.384 118 A HA 0.860 5.180 4.320 -0.000 0.000 0.312 118 A C -1.157 176.427 177.584 -0.000 0.000 1.113 118 A CA -0.586 51.451 52.037 -0.000 0.000 0.779 118 A CB 0.937 19.937 19.000 -0.000 0.000 1.307 118 A HN 0.411 8.561 8.150 -0.000 0.000 0.436 119 I N 1.171 121.741 120.570 -0.000 0.000 2.465 119 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 119 I C -1.044 175.073 176.117 -0.000 0.000 1.014 119 I CA -0.300 60.999 61.300 -0.000 0.000 1.093 119 I CB 1.412 39.412 38.000 -0.000 0.000 1.267 119 I HN 0.472 8.682 8.210 -0.000 0.000 0.431 120 I N 5.827 126.398 120.570 -0.000 0.000 2.382 120 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 120 I C -0.226 175.891 176.117 -0.000 0.000 1.007 120 I CA -0.363 60.938 61.300 -0.000 0.000 1.142 120 I CB 1.004 39.005 38.000 -0.000 0.000 1.289 120 I HN 0.357 8.567 8.210 -0.000 0.000 0.453 121 N N 6.596 125.296 118.700 -0.000 0.000 2.414 121 N HA 0.342 5.082 4.740 -0.000 0.000 0.256 121 N C -0.600 174.910 175.510 -0.000 0.000 1.029 121 N CA -0.464 52.586 53.050 -0.000 0.000 0.948 121 N CB 1.049 39.536 38.487 -0.000 0.000 1.102 121 N HN 0.389 8.769 8.380 -0.000 0.000 0.496 122 R N 2.673 123.173 120.500 -0.000 0.000 2.332 122 R HA 0.386 4.726 4.340 -0.000 0.000 0.306 122 R C -1.737 174.563 176.300 -0.000 0.000 1.117 122 R CA -1.241 54.859 56.100 -0.000 0.000 1.108 122 R CB 0.145 30.445 30.300 -0.000 0.000 1.126 122 R HN 0.404 8.674 8.270 -0.000 0.000 0.548 123 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