============================================================================= 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 ============================================================================= 1h9lA1 VAL 4 HA 0.00 -0.11 0.21 -0.75 4.13 3.48 1h9lA1 VAL 4 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 1h9lA1 VAL 4 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 1h9lA1 VAL 4 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 1h9lA1 GLU 5 H 0.00 0.08 0.02 -0.55 8.60 8.16 1h9lA1 GLU 5 HA 0.00 0.33 1.13 -0.75 4.29 5.00 1h9lA1 GLU 5 HB2 0.00 0.03 -0.09 -0.04 2.09 1.99 1h9lA1 GLU 5 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 1h9lA1 GLU 5 HG2 0.00 -0.06 -0.11 -0.04 2.34 2.13 1h9lA1 GLU 5 HG3 0.00 0.14 -0.47 -0.04 2.34 1.97 1h9lA1 PRO 6 HA 0.00 -0.05 0.38 -0.51 4.44 4.26 1h9lA1 PRO 6 HB2 0.00 0.02 0.11 -0.04 2.28 2.36 1h9lA1 PRO 6 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1h9lA1 PRO 6 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1h9lA1 PRO 6 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 1h9lA1 PRO 6 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1h9lA1 PRO 6 HD3 0.00 0.30 0.07 -0.04 3.65 3.98 1h9lA1 ILE 7 H 0.00 0.08 0.14 -0.55 8.25 7.92 1h9lA1 ILE 7 HA 0.00 0.38 1.15 -0.75 4.18 4.96 1h9lA1 ILE 7 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1h9lA1 ILE 7 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 1h9lA1 ILE 7 HG13 0.00 -0.06 0.13 -0.04 1.21 1.24 1h9lA1 ILE 7 HG23 0.00 0.08 -0.10 -0.04 0.93 0.87 1h9lA1 ILE 7 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87