============================================================================= 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 ============================================================================= 1xb1I1 ALA 901 HA 0.00 -0.05 0.14 -0.75 4.34 3.68 1xb1I1 ALA 901 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1xb1I1 VAL 902 H 0.00 0.17 0.12 -0.55 8.24 7.98 1xb1I1 VAL 902 HA 0.00 0.21 0.84 -0.75 4.13 4.42 1xb1I1 VAL 902 HB 0.00 -0.07 -0.00 -0.04 2.12 2.00 1xb1I1 VAL 902 HG13 0.00 0.03 -0.08 -0.04 0.97 0.87 1xb1I1 VAL 902 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.73 1xb1I1 PRO 903 HA 0.00 0.06 0.56 -0.51 4.44 4.55 1xb1I1 PRO 903 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1xb1I1 PRO 903 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1xb1I1 PRO 903 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xb1I1 PRO 903 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1xb1I1 PRO 903 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1xb1I1 PRO 903 HD3 0.00 0.21 0.16 -0.04 3.65 3.98 1xb1I1 ILE 904 H 0.00 0.21 0.17 -0.55 8.25 8.07 1xb1I1 ILE 904 HA 0.00 0.15 0.86 -0.75 4.18 4.44 1xb1I1 ILE 904 HB 0.00 0.03 -0.03 -0.04 1.89 1.85 1xb1I1 ILE 904 HG12 0.00 0.02 0.02 -0.04 1.49 1.48 1xb1I1 ILE 904 HG13 0.00 0.02 0.09 -0.04 1.21 1.27 1xb1I1 ILE 904 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 1xb1I1 ILE 904 HD13 0.00 -0.01 0.12 -0.04 0.88 0.95 1xb1I1 ALA 905 H 0.00 0.17 0.01 -0.55 8.40 8.03 1xb1I1 ALA 905 HA 0.00 0.09 0.18 -0.75 4.34 3.86 1xb1I1 ALA 905 HB3 0.00 0.02 0.07 -0.04 1.41 1.46