============================================================================= 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 ============================================================================= 1n4rM1 THR 106 HA 0.00 -0.04 0.17 -0.75 4.39 3.77 1n4rM1 THR 106 HB 0.00 -0.22 0.20 -0.04 4.32 4.26 1n4rM1 THR 106 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1n4rM1 LYS 107 H 0.00 0.11 0.12 -0.55 8.42 8.09 1n4rM1 LYS 107 HA 0.00 0.22 0.94 -0.75 4.32 4.72 1n4rM1 LYS 107 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1n4rM1 LYS 107 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.68 1n4rM1 LYS 107 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.34 1n4rM1 LYS 107 HG3 0.00 -0.01 -0.55 -0.04 1.46 0.86 1n4rM1 LYS 107 HD2 0.00 0.03 -0.06 -0.04 1.69 1.61 1n4rM1 LYS 107 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1n4rM1 LYS 107 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1n4rM1 LYS 107 HE3 0.00 -0.03 -0.19 -0.04 2.99 2.72 1n4rM1 CYS 108 H 0.00 0.17 0.13 -0.55 8.50 8.25 1n4rM1 CYS 108 HA 0.00 0.19 0.89 -0.75 4.58 4.90 1n4rM1 CYS 108 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 1n4rM1 CYS 108 HB3 0.00 0.04 -0.07 -0.04 2.97 2.89 1n4rM1 VAL 109 H 0.00 0.23 0.13 -0.55 8.24 8.05 1n4rM1 VAL 109 HA 0.00 0.10 0.82 -0.75 4.13 4.30 1n4rM1 VAL 109 HB 0.00 0.05 0.14 -0.04 2.12 2.28 1n4rM1 VAL 109 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1n4rM1 VAL 109 HG23 0.00 0.03 -0.07 -0.04 0.95 0.86 1n4rM1 ILE 110 H 0.00 0.13 0.16 -0.55 8.25 7.99 1n4rM1 ILE 110 HA 0.00 0.27 0.95 -0.75 4.18 4.65 1n4rM1 ILE 110 HB 0.00 0.02 0.10 -0.04 1.89 1.97 1n4rM1 ILE 110 HG12 0.00 0.00 0.05 -0.04 1.49 1.50 1n4rM1 ILE 110 HG13 0.00 0.01 -0.20 -0.04 1.21 0.97 1n4rM1 ILE 110 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 1n4rM1 ILE 110 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1n4rM1 LEU 111 H 0.00 -0.04 -0.03 -0.55 8.37 7.75 1n4rM1 LEU 111 HA 0.00 0.25 0.54 -0.75 4.35 4.39 1n4rM1 LEU 111 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1n4rM1 LEU 111 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 1n4rM1 LEU 111 HG 0.00 -0.01 -0.54 -0.04 1.64 1.05 1n4rM1 LEU 111 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 1n4rM1 LEU 111 HD23 0.00 0.02 0.06 -0.04 0.89 0.93