============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bd3P1 VAL 4 HA 0.00 -0.11 0.21 -0.75 4.13 3.48 2bd3P1 VAL 4 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2bd3P1 VAL 4 HG13 0.00 -0.00 0.04 -0.04 0.97 0.96 2bd3P1 VAL 4 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 2bd3P1 GLU 5 H 0.00 0.09 0.04 -0.55 8.60 8.18 2bd3P1 GLU 5 HA 0.00 0.26 1.02 -0.75 4.29 4.81 2bd3P1 GLU 5 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 2bd3P1 GLU 5 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 2bd3P1 GLU 5 HG2 0.00 0.10 -0.05 -0.04 2.34 2.35 2bd3P1 GLU 5 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 2bd3P1 PRO 6 HA 0.00 -0.00 0.29 -0.51 4.44 4.21 2bd3P1 PRO 6 HB2 0.00 0.00 -0.02 -0.04 2.28 2.22 2bd3P1 PRO 6 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 2bd3P1 PRO 6 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 2bd3P1 PRO 6 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2bd3P1 PRO 6 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2bd3P1 PRO 6 HD3 0.00 0.34 0.15 -0.04 3.65 4.10 2bd3P1 ILE 7 H 0.00 0.08 0.09 -0.55 8.25 7.87 2bd3P1 ILE 7 HA 0.00 0.27 0.74 -0.75 4.18 4.44 2bd3P1 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 2bd3P1 ILE 7 HG12 0.00 0.07 0.01 -0.04 1.49 1.52 2bd3P1 ILE 7 HG13 0.00 -0.05 0.09 -0.04 1.21 1.21 2bd3P1 ILE 7 HG23 0.00 0.08 -0.16 -0.04 0.93 0.81 2bd3P1 ILE 7 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85