============================================================================= 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 ============================================================================= 1haxA1 VAL 4 HA 0.00 -0.06 0.16 -0.75 4.13 3.47 1haxA1 VAL 4 HB 0.00 -0.03 -0.04 -0.04 2.12 2.01 1haxA1 VAL 4 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1haxA1 VAL 4 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 1haxA1 GLU 5 H 0.00 0.11 0.03 -0.55 8.60 8.19 1haxA1 GLU 5 HA 0.00 0.26 0.95 -0.75 4.29 4.74 1haxA1 GLU 5 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1haxA1 GLU 5 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 1haxA1 GLU 5 HG2 0.00 -0.02 -0.22 -0.04 2.34 2.06 1haxA1 GLU 5 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 1haxA1 PRO 6 HA 0.00 -0.01 0.45 -0.51 4.44 4.37 1haxA1 PRO 6 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1haxA1 PRO 6 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1haxA1 PRO 6 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1haxA1 PRO 6 HG3 0.00 0.04 -0.01 -0.04 2.03 2.01 1haxA1 PRO 6 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1haxA1 PRO 6 HD3 0.00 0.37 0.14 -0.04 3.65 4.12 1haxA1 ILE 7 H 0.00 0.08 0.10 -0.55 8.25 7.88 1haxA1 ILE 7 HA 0.00 0.32 0.88 -0.75 4.18 4.62 1haxA1 ILE 7 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 1haxA1 ILE 7 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 1haxA1 ILE 7 HG13 0.00 -0.03 0.09 -0.04 1.21 1.23 1haxA1 ILE 7 HG23 0.00 0.07 -0.18 -0.04 0.93 0.78 1haxA1 ILE 7 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86