============================================================================= 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 ============================================================================= 1xb1K1 ALA 901 HA 0.00 -0.05 0.15 -0.75 4.34 3.69 1xb1K1 ALA 901 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 1xb1K1 VAL 902 H 0.00 0.19 0.12 -0.55 8.24 8.01 1xb1K1 VAL 902 HA 0.00 0.16 0.73 -0.75 4.13 4.27 1xb1K1 VAL 902 HB 0.00 -0.07 -0.01 -0.04 2.12 2.00 1xb1K1 VAL 902 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 1xb1K1 VAL 902 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.71 1xb1K1 PRO 903 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1xb1K1 PRO 903 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.20 1xb1K1 PRO 903 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1xb1K1 PRO 903 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1xb1K1 PRO 903 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1xb1K1 PRO 903 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1xb1K1 PRO 903 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1xb1K1 ILE 904 H 0.00 0.16 0.15 -0.55 8.25 8.01 1xb1K1 ILE 904 HA 0.00 0.16 0.92 -0.75 4.18 4.50 1xb1K1 ILE 904 HB 0.00 0.01 0.16 -0.04 1.89 2.02 1xb1K1 ILE 904 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 1xb1K1 ILE 904 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.10 1xb1K1 ILE 904 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.77 1xb1K1 ILE 904 HD13 0.00 -0.00 0.01 -0.04 0.88 0.84 1xb1K1 ALA 905 H 0.00 0.16 0.04 -0.55 8.40 8.05 1xb1K1 ALA 905 HA 0.00 0.09 0.14 -0.75 4.34 3.82 1xb1K1 ALA 905 HB3 0.00 0.02 0.07 -0.04 1.41 1.46