============================================================================= 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 ============================================================================= 1xb1G1 ALA 901 HA 0.00 -0.06 0.17 -0.75 4.34 3.70 1xb1G1 ALA 901 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1xb1G1 VAL 902 H 0.00 0.17 0.11 -0.55 8.24 7.97 1xb1G1 VAL 902 HA 0.00 0.18 0.81 -0.75 4.13 4.37 1xb1G1 VAL 902 HB 0.00 -0.09 -0.03 -0.04 2.12 1.97 1xb1G1 VAL 902 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1xb1G1 VAL 902 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1xb1G1 PRO 903 HA 0.00 0.03 0.43 -0.51 4.44 4.39 1xb1G1 PRO 903 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.19 1xb1G1 PRO 903 HB3 0.00 0.03 0.08 -0.04 2.02 2.08 1xb1G1 PRO 903 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xb1G1 PRO 903 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1xb1G1 PRO 903 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1xb1G1 PRO 903 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1xb1G1 ILE 904 H 0.00 0.13 0.17 -0.55 8.25 8.00 1xb1G1 ILE 904 HA 0.00 0.12 0.84 -0.75 4.18 4.39 1xb1G1 ILE 904 HB 0.00 -0.01 0.15 -0.04 1.89 1.98 1xb1G1 ILE 904 HG12 0.00 0.03 -0.03 -0.04 1.49 1.46 1xb1G1 ILE 904 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1xb1G1 ILE 904 HG23 0.00 0.06 -0.12 -0.04 0.93 0.83 1xb1G1 ILE 904 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1xb1G1 ALA 905 H 0.00 0.11 0.05 -0.55 8.40 8.01 1xb1G1 ALA 905 HA 0.00 0.09 0.12 -0.75 4.34 3.79 1xb1G1 ALA 905 HB3 0.00 0.02 0.07 -0.04 1.41 1.46