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_B DATA FIRST_RESID 117 DATA SEQUENCE PAIINRPQ 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 -0.130 122.690 122.820 -0.000 0.000 2.384 118 A HA 0.864 5.184 4.320 -0.000 0.000 0.312 118 A C -1.035 176.549 177.584 -0.000 0.000 1.113 118 A CA -0.638 51.399 52.037 -0.000 0.000 0.779 118 A CB 0.947 19.947 19.000 -0.000 0.000 1.307 118 A HN 0.422 8.572 8.150 -0.000 0.000 0.436 119 I N 1.373 121.943 120.570 -0.000 0.000 2.498 119 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 119 I C -1.334 174.783 176.117 -0.000 0.000 1.032 119 I CA -0.304 60.996 61.300 -0.000 0.000 1.073 119 I CB 1.526 39.526 38.000 -0.000 0.000 1.251 119 I HN 0.424 8.634 8.210 -0.000 0.000 0.426 120 I N 5.862 126.432 120.570 -0.000 0.000 2.382 120 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 120 I C -0.069 176.048 176.117 -0.000 0.000 1.002 120 I CA -0.319 60.981 61.300 -0.000 0.000 1.135 120 I CB 0.924 38.924 38.000 -0.000 0.000 1.288 120 I HN 0.331 8.541 8.210 -0.000 0.000 0.448 121 N N 6.320 125.020 118.700 -0.000 0.000 2.419 121 N HA 0.387 5.127 4.740 -0.000 0.000 0.264 121 N C -0.597 174.913 175.510 -0.000 0.000 1.031 121 N CA -0.502 52.548 53.050 -0.000 0.000 0.951 121 N CB 1.245 39.732 38.487 -0.000 0.000 1.101 121 N HN 0.289 8.669 8.380 -0.000 0.000 0.488 122 R N 2.730 123.230 120.500 -0.000 0.000 2.335 122 R HA 0.387 4.727 4.340 -0.000 0.000 0.302 122 R C -2.155 174.145 176.300 -0.000 0.000 1.147 122 R CA -1.382 54.718 56.100 -0.000 0.000 1.111 122 R CB 0.328 30.628 30.300 -0.000 0.000 1.122 122 R HN 0.422 8.692 8.270 -0.000 0.000 0.557 123 P HA 0.109 4.529 4.420 -0.000 0.000 0.272 123 P C 0.031 177.331 177.300 -0.000 0.000 1.223 123 P CA -0.331 62.769 63.100 -0.000 0.000 0.784 123 P CB 0.845 32.545 31.700 -0.000 0.000 0.923 124 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 124 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 124 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 124 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 124 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481