============================================================================= 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 ============================================================================= 1egsA12 THR 2 H 0.00 0.10 0.08 -0.55 8.28 7.91 1egsA12 THR 2 HA 0.00 -0.11 0.20 -0.75 4.39 3.72 1egsA12 THR 2 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 1egsA12 THR 2 HG23 0.00 -0.01 0.02 -0.04 1.22 1.18 1egsA12 LYS 3 H 0.00 0.05 0.02 -0.55 8.42 7.94 1egsA12 LYS 3 HA 0.00 0.25 0.19 -0.75 4.32 4.00 1egsA12 LYS 3 HB2 0.00 0.04 -0.43 -0.04 1.87 1.44 1egsA12 LYS 3 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1egsA12 LYS 3 HG2 0.00 0.03 -0.25 -0.04 1.46 1.20 1egsA12 LYS 3 HG3 0.00 -0.01 -0.17 -0.04 1.46 1.23 1egsA12 LYS 3 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1egsA12 LYS 3 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1egsA12 LYS 3 HE2 0.00 -0.05 -0.13 -0.04 2.99 2.77 1egsA12 LYS 3 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1egsA12 SER 4 H 0.00 0.26 0.24 -0.55 8.46 8.41 1egsA12 SER 4 HA 0.00 0.16 0.78 -0.75 4.49 4.68 1egsA12 SER 4 HB2 0.00 -0.01 0.14 -0.04 3.95 4.03 1egsA12 SER 4 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1egsA12 ALA 5 H 0.00 0.14 0.14 -0.55 8.40 8.13 1egsA12 ALA 5 HA 0.00 -0.00 0.26 -0.75 4.34 3.84 1egsA12 ALA 5 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 1egsA12 GLY 6 H 0.00 0.10 0.15 -0.55 8.43 8.14 1egsA12 GLY 6 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1egsA12 GLY 6 HA3 0.00 0.15 0.69 -0.51 4.01 4.35 1egsA12 GLY 7 H 0.00 0.19 -0.07 -0.55 8.43 8.01 1egsA12 GLY 7 HA2 0.00 0.01 0.22 -0.51 4.01 3.74 1egsA12 GLY 7 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 1egsA12 ILE 8 H 0.00 0.31 -0.13 -0.55 8.25 7.88 1egsA12 ILE 8 HA 0.00 0.19 0.44 -0.75 4.18 4.06 1egsA12 ILE 8 HB 0.00 0.01 0.17 -0.04 1.89 2.03 1egsA12 ILE 8 HG12 0.00 0.04 -0.07 -0.04 1.49 1.41 1egsA12 ILE 8 HG13 0.00 0.01 -0.07 -0.04 1.21 1.10 1egsA12 ILE 8 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 1egsA12 ILE 8 HD13 0.00 0.02 -0.37 -0.04 0.88 0.49 1egsA12 VAL 9 H 0.00 0.58 0.10 -0.55 8.24 8.37 1egsA12 VAL 9 HA 0.00 0.07 0.31 -0.75 4.13 3.76 1egsA12 VAL 9 HB 0.00 -0.11 -0.38 -0.04 2.12 1.59 1egsA12 VAL 9 HG13 0.00 0.05 0.09 -0.04 0.97 1.06 1egsA12 VAL 9 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1egsA12 LEU 10 H 0.00 0.19 -0.11 -0.55 8.37 7.90 1egsA12 LEU 10 HA 0.00 0.06 0.17 -0.75 4.35 3.83 1egsA12 LEU 10 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.55 1egsA12 LEU 10 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 1egsA12 LEU 10 HG 0.00 -0.00 -0.01 -0.04 1.64 1.58 1egsA12 LEU 10 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1egsA12 LEU 10 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88