============================================================================= 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 2.498 5.478 4.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A4 CYS 3 H 0.06 0.23 0.01 -0.55 8.50 8.26 1yl9A4 CYS 3 HA 0.04 -0.37 0.08 -0.75 4.58 3.57 1yl9A4 CYS 3 HB2 0.03 0.06 0.06 -0.04 2.97 3.08 1yl9A4 CYS 3 HB3 0.01 -0.00 0.13 -0.04 2.97 3.07 1yl9A4 TYR 4 H 0.15 0.17 -0.03 -0.55 8.29 8.03 1yl9A4 TYR 4 HA 0.00 0.23 0.39 -0.75 4.56 4.43 1yl9A4 TYR 4 HB2 0.00 0.01 0.05 -0.04 3.06 3.07 1yl9A4 TYR 4 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1yl9A4 TYR 4 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1yl9A4 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.84 1yl9A4 LYS 6 H -0.04 0.37 -0.07 -0.55 8.42 8.13 1yl9A4 LYS 6 HA -0.01 -0.02 0.08 -0.75 4.32 3.63 1yl9A4 LYS 6 HB2 -0.01 0.01 0.02 -0.04 1.87 1.84 1yl9A4 LYS 6 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1yl9A4 LYS 6 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1yl9A4 LYS 6 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 1yl9A4 LYS 6 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1yl9A4 LYS 6 HD3 -0.04 0.03 0.10 -0.04 1.68 1.74 1yl9A4 LYS 6 HE2 -0.04 0.00 0.04 -0.04 2.99 2.96 1yl9A4 LYS 6 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 1yl9A4 THR 7 H 0.02 0.08 -0.77 -0.55 8.28 7.06 1yl9A4 THR 7 HA 0.02 0.15 0.37 -0.75 4.39 4.17 1yl9A4 THR 7 HB 0.04 0.13 0.10 -0.04 4.32 4.55 1yl9A4 THR 7 HG23 0.07 -0.06 -0.12 -0.04 1.22 1.07 1yl9A4 CYS 8 H 0.03 -0.14 -0.25 -0.55 8.50 7.60 1yl9A4 CYS 8 HA 0.02 -0.01 0.27 -0.75 4.58 4.10 1yl9A4 CYS 8 HB2 0.01 0.21 -0.14 -0.04 2.97 3.01 1yl9A4 CYS 8 HB3 0.01 0.01 0.09 -0.04 2.97 3.04 1yl9A4 THR 9 H 0.02 -0.00 -0.16 -0.55 8.28 7.59 1yl9A4 THR 9 HA 0.01 0.21 0.05 -0.75 4.39 3.91 1yl9A4 THR 9 HB 0.01 0.06 0.01 -0.04 4.32 4.36 1yl9A4 THR 9 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12