============================================================================= 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 1 0.840 -7.542 63.234 28.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x0xP1 TYR 1 HA 0.00 -0.09 0.19 -0.75 4.56 3.91 2x0xP1 TYR 1 HB2 0.00 0.03 -0.00 -0.04 3.06 3.05 2x0xP1 TYR 1 HB3 0.00 -0.03 0.04 -0.04 2.98 2.95 2x0xP1 TYR 1 HD2 0.00 0.06 -0.15 -0.04 7.15 7.03 2x0xP1 TYR 1 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 2x0xP1 LEU 2 H 0.12 0.08 0.10 -0.55 8.37 8.12 2x0xP1 LEU 2 HA -0.01 0.15 0.74 -0.75 4.35 4.47 2x0xP1 LEU 2 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2x0xP1 LEU 2 HB3 0.02 -0.02 0.04 -0.04 1.64 1.63 2x0xP1 LEU 2 HG 0.03 -0.02 0.01 -0.04 1.64 1.62 2x0xP1 LEU 2 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 2x0xP1 LEU 2 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.76 2x0xP1 VAL 3 H 0.01 0.12 0.07 -0.55 8.24 7.89 2x0xP1 VAL 3 HA 0.04 0.06 0.14 -0.75 4.13 3.62 2x0xP1 VAL 3 HB 0.03 0.03 -0.04 -0.04 2.12 2.09 2x0xP1 VAL 3 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 2x0xP1 VAL 3 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95