============================================================================= 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. HIS 4 0.900 -16.195 22.681 -10.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dqkP1 VAL 1 HA 0.01 -0.04 0.12 -0.75 4.13 3.47 2dqkP1 VAL 1 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 2dqkP1 VAL 1 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 2dqkP1 VAL 1 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2dqkP1 LEU 2 H 0.02 0.04 -0.01 -0.55 8.37 7.88 2dqkP1 LEU 2 HA 0.04 0.38 0.81 -0.75 4.35 4.83 2dqkP1 LEU 2 HB2 0.04 -0.53 0.28 -0.04 1.64 1.39 2dqkP1 LEU 2 HB3 0.10 0.05 0.00 -0.04 1.64 1.75 2dqkP1 LEU 2 HG 0.01 0.07 0.03 -0.04 1.64 1.71 2dqkP1 LEU 2 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2dqkP1 LEU 2 HD23 0.04 0.02 -0.20 -0.04 0.89 0.70 2dqkP1 LEU 3 H 0.05 0.04 0.11 -0.55 8.37 8.02 2dqkP1 LEU 3 HA 0.04 0.01 0.35 -0.75 4.35 3.99 2dqkP1 LEU 3 HB2 0.02 0.05 0.30 -0.04 1.64 1.97 2dqkP1 LEU 3 HB3 0.02 0.09 0.32 -0.04 1.64 2.03 2dqkP1 LEU 3 HG 0.03 -0.03 0.06 -0.04 1.64 1.65 2dqkP1 LEU 3 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2dqkP1 LEU 3 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2dqkP1 HIS 4 H 0.11 0.12 0.07 -0.55 8.41 8.16 2dqkP1 HIS 4 HA 0.00 0.29 0.63 -0.75 4.63 4.79 2dqkP1 HIS 4 HB2 0.00 0.09 -0.10 -0.04 3.26 3.22 2dqkP1 HIS 4 HB3 0.00 -0.04 0.05 -0.04 3.20 3.17 2dqkP1 HIS 4 HD2 0.00 0.03 -0.02 -0.04 6.97 6.93 2dqkP1 HIS 4 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71