============================================================================= 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 ============================================================================= 1tnuM1 ASN 4 HA 0.00 -0.05 0.20 -0.75 4.76 4.16 1tnuM1 ASN 4 HB2 0.00 -0.02 0.12 -0.04 2.88 2.93 1tnuM1 ASN 4 HB3 0.00 -0.00 0.07 -0.04 2.79 2.82 1tnuM1 ASN 4 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 1tnuM1 ASN 4 HD22 0.00 -0.00 0.03 -0.04 7.74 7.72 1tnuM1 CYS 5 H 0.00 0.13 0.11 -0.55 8.50 8.18 1tnuM1 CYS 5 HA 0.00 0.22 0.83 -0.75 4.58 4.88 1tnuM1 CYS 5 HB2 0.00 -0.13 0.10 -0.04 2.97 2.90 1tnuM1 CYS 5 HB3 0.00 0.10 -0.15 -0.04 2.97 2.88 1tnuM1 CYS 6 H 0.00 0.20 0.06 -0.55 8.50 8.22 1tnuM1 CYS 6 HA 0.00 0.20 0.91 -0.75 4.58 4.93 1tnuM1 CYS 6 HB2 0.00 -0.02 0.16 -0.04 2.97 3.07 1tnuM1 CYS 6 HB3 0.00 0.03 -0.02 -0.04 2.97 2.93 1tnuM1 LYS 7 H 0.00 0.24 0.00 -0.55 8.42 8.11 1tnuM1 LYS 7 HA 0.00 0.05 0.63 -0.75 4.32 4.25 1tnuM1 LYS 7 HB2 0.00 0.06 0.19 -0.04 1.87 2.07 1tnuM1 LYS 7 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1tnuM1 LYS 7 HG2 0.00 0.02 -0.02 -0.04 1.46 1.41 1tnuM1 LYS 7 HG3 0.00 -0.04 -0.08 -0.04 1.46 1.30 1tnuM1 LYS 7 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1tnuM1 LYS 7 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1tnuM1 LYS 7 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1tnuM1 LYS 7 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1tnuM1 VAL 8 H 0.00 0.24 0.19 -0.55 8.24 8.12 1tnuM1 VAL 8 HA 0.00 0.20 0.67 -0.75 4.13 4.25 1tnuM1 VAL 8 HB 0.00 0.02 0.12 -0.04 2.12 2.21 1tnuM1 VAL 8 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1tnuM1 VAL 8 HG23 0.00 0.01 -0.02 -0.04 0.95 0.89 1tnuM1 LEU 9 H 0.00 -0.03 -0.25 -0.55 8.37 7.55 1tnuM1 LEU 9 HA 0.00 0.27 0.60 -0.75 4.35 4.47 1tnuM1 LEU 9 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1tnuM1 LEU 9 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 1tnuM1 LEU 9 HG 0.00 -0.03 -0.40 -0.04 1.64 1.17 1tnuM1 LEU 9 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1tnuM1 LEU 9 HD23 0.00 0.04 0.06 -0.04 0.89 0.95