============================================================================= 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 ============================================================================= 1n4sM1 CYS 108 HA 0.00 -0.07 0.23 -0.75 4.58 3.98 1n4sM1 CYS 108 HB2 0.00 0.07 0.06 -0.04 2.97 3.06 1n4sM1 CYS 108 HB3 0.00 -0.12 0.05 -0.04 2.97 2.86 1n4sM1 VAL 109 H 0.00 0.11 0.10 -0.55 8.24 7.90 1n4sM1 VAL 109 HA 0.00 0.15 0.41 -0.75 4.13 3.93 1n4sM1 VAL 109 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1n4sM1 VAL 109 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1n4sM1 VAL 109 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 1n4sM1 ILE 110 H 0.00 0.01 -0.19 -0.55 8.25 7.52 1n4sM1 ILE 110 HA 0.00 0.34 1.02 -0.75 4.18 4.78 1n4sM1 ILE 110 HB 0.00 0.03 0.12 -0.04 1.89 2.00 1n4sM1 ILE 110 HG12 0.00 -0.09 -0.02 -0.04 1.49 1.35 1n4sM1 ILE 110 HG13 0.00 0.05 -0.29 -0.04 1.21 0.93 1n4sM1 ILE 110 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1n4sM1 ILE 110 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1n4sM1 LEU 111 H 0.00 0.16 -0.33 -0.55 8.37 7.65 1n4sM1 LEU 111 HA 0.00 0.22 0.57 -0.75 4.35 4.39 1n4sM1 LEU 111 HB2 0.00 -0.04 -0.07 -0.04 1.64 1.49 1n4sM1 LEU 111 HB3 0.00 0.02 0.03 -0.04 1.64 1.64 1n4sM1 LEU 111 HG 0.00 0.01 -0.46 -0.04 1.64 1.14 1n4sM1 LEU 111 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1n4sM1 LEU 111 HD23 0.00 0.02 0.06 -0.04 0.89 0.93