============================================================================= 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 2.457 5.563 4.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A2 CYS 3 H 0.06 0.23 0.02 -0.55 8.50 8.26 1yl9A2 CYS 3 HA 0.04 -0.37 0.06 -0.75 4.58 3.55 1yl9A2 CYS 3 HB2 0.04 0.06 0.05 -0.04 2.97 3.08 1yl9A2 CYS 3 HB3 0.02 0.00 0.13 -0.04 2.97 3.08 1yl9A2 TYR 4 H 0.15 0.18 -0.03 -0.55 8.29 8.04 1yl9A2 TYR 4 HA 0.00 0.22 0.35 -0.75 4.56 4.37 1yl9A2 TYR 4 HB2 0.00 0.00 0.06 -0.04 3.06 3.08 1yl9A2 TYR 4 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1yl9A2 TYR 4 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1yl9A2 TYR 4 HE2 0.00 0.02 0.02 -0.04 6.85 6.84 1yl9A2 LYS 6 H -0.04 0.42 -0.04 -0.55 8.42 8.20 1yl9A2 LYS 6 HA -0.01 -0.02 0.10 -0.75 4.32 3.64 1yl9A2 LYS 6 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 1yl9A2 LYS 6 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1yl9A2 LYS 6 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.41 1yl9A2 LYS 6 HG3 -0.02 0.00 0.03 -0.04 1.46 1.44 1yl9A2 LYS 6 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 1yl9A2 LYS 6 HD3 -0.03 0.04 0.11 -0.04 1.68 1.76 1yl9A2 LYS 6 HE2 -0.03 0.00 0.04 -0.04 2.99 2.96 1yl9A2 LYS 6 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.94 1yl9A2 THR 7 H 0.01 0.08 -0.82 -0.55 8.28 7.01 1yl9A2 THR 7 HA 0.01 0.15 0.36 -0.75 4.39 4.16 1yl9A2 THR 7 HB 0.03 0.14 0.10 -0.04 4.32 4.55 1yl9A2 THR 7 HG23 0.06 -0.07 -0.11 -0.04 1.22 1.05 1yl9A2 CYS 8 H 0.03 -0.14 -0.25 -0.55 8.50 7.59 1yl9A2 CYS 8 HA 0.02 -0.03 0.26 -0.75 4.58 4.08 1yl9A2 CYS 8 HB2 0.01 0.22 -0.11 -0.04 2.97 3.05 1yl9A2 CYS 8 HB3 0.01 0.01 0.09 -0.04 2.97 3.04 1yl9A2 THR 9 H 0.02 -0.02 -0.17 -0.55 8.28 7.57 1yl9A2 THR 9 HA 0.01 0.21 -0.09 -0.75 4.39 3.76 1yl9A2 THR 9 HB 0.01 0.06 0.02 -0.04 4.32 4.37 1yl9A2 THR 9 HG23 0.03 0.00 -0.07 -0.04 1.22 1.13