============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 2 0.840 2.426 5.655 4.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A18 CYS 3 H 0.06 0.24 -0.01 -0.55 8.50 8.24 1yl9A18 CYS 3 HA 0.05 -0.39 0.14 -0.75 4.58 3.62 1yl9A18 CYS 3 HB2 0.04 0.06 0.09 -0.04 2.97 3.13 1yl9A18 CYS 3 HB3 0.03 0.01 0.13 -0.04 2.97 3.10 1yl9A18 TYR 4 H 0.14 0.16 -0.02 -0.55 8.29 8.02 1yl9A18 TYR 4 HA 0.00 0.28 0.71 -0.75 4.56 4.80 1yl9A18 TYR 4 HB2 0.00 0.01 -0.05 -0.04 3.06 2.98 1yl9A18 TYR 4 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl9A18 TYR 4 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 1yl9A18 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 1yl9A18 LYS 6 H -0.02 0.20 -0.10 -0.55 8.42 7.95 1yl9A18 LYS 6 HA -0.00 -0.02 0.06 -0.75 4.32 3.60 1yl9A18 LYS 6 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 1yl9A18 LYS 6 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1yl9A18 LYS 6 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1yl9A18 LYS 6 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 1yl9A18 LYS 6 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1yl9A18 LYS 6 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1yl9A18 LYS 6 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1yl9A18 LYS 6 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1yl9A18 THR 7 H 0.00 0.04 -0.54 -0.55 8.28 7.24 1yl9A18 THR 7 HA 0.01 0.16 0.44 -0.75 4.39 4.25 1yl9A18 THR 7 HB 0.02 0.10 0.06 -0.04 4.32 4.46 1yl9A18 THR 7 HG23 0.05 -0.06 -0.06 -0.04 1.22 1.11 1yl9A18 CYS 8 H 0.03 -0.14 -0.20 -0.55 8.50 7.64 1yl9A18 CYS 8 HA 0.02 -0.04 0.25 -0.75 4.58 4.06 1yl9A18 CYS 8 HB2 0.01 0.19 -0.12 -0.04 2.97 3.01 1yl9A18 CYS 8 HB3 0.01 0.03 0.13 -0.04 2.97 3.10 1yl9A18 THR 9 H 0.02 -0.00 -0.19 -0.55 8.28 7.56 1yl9A18 THR 9 HA 0.01 0.31 0.47 -0.75 4.39 4.43 1yl9A18 THR 9 HB 0.01 0.08 -0.12 -0.04 4.32 4.26 1yl9A18 THR 9 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.15