============================================================================= 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 ============================================================================= 1de7A1 THR 28 HA 0.00 -0.06 0.25 -0.75 4.39 3.83 1de7A1 THR 28 HB 0.00 -0.02 0.09 -0.04 4.32 4.34 1de7A1 THR 28 HG23 0.00 -0.05 -0.03 -0.04 1.22 1.10 1de7A1 VAL 29 H 0.00 0.14 0.10 -0.55 8.24 7.92 1de7A1 VAL 29 HA 0.00 0.09 0.22 -0.75 4.13 3.69 1de7A1 VAL 29 HB 0.00 -0.00 0.03 -0.04 2.12 2.11 1de7A1 VAL 29 HG13 0.00 0.01 0.03 -0.04 0.97 0.96 1de7A1 VAL 29 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 1de7A1 GLU 30 H 0.00 0.04 -0.28 -0.55 8.60 7.81 1de7A1 GLU 30 HA 0.00 0.14 0.73 -0.75 4.29 4.41 1de7A1 GLU 30 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1de7A1 GLU 30 HB3 0.00 0.09 0.09 -0.04 1.99 2.13 1de7A1 GLU 30 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.21 1de7A1 GLU 30 HG3 0.00 0.04 -0.12 -0.04 2.34 2.21 1de7A1 LEU 31 H 0.00 0.47 -0.10 -0.55 8.37 8.19 1de7A1 LEU 31 HA 0.00 0.05 0.60 -0.75 4.35 4.24 1de7A1 LEU 31 HB2 0.00 0.25 0.10 -0.04 1.64 1.95 1de7A1 LEU 31 HB3 0.00 -0.05 0.11 -0.04 1.64 1.66 1de7A1 LEU 31 HG 0.00 -0.08 0.07 -0.04 1.64 1.59 1de7A1 LEU 31 HD13 0.00 0.03 0.05 -0.04 0.93 0.96 1de7A1 LEU 31 HD23 0.00 -0.01 0.04 -0.04 0.89 0.87 1de7A1 GLN 32 H 0.00 0.31 -0.55 -0.55 8.47 7.69 1de7A1 GLN 32 HA 0.00 0.18 0.79 -0.75 4.36 4.57 1de7A1 GLN 32 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 1de7A1 GLN 32 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 1de7A1 GLN 32 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 1de7A1 GLN 32 HG3 0.00 0.05 -0.04 -0.04 2.39 2.37 1de7A1 GLN 32 HE21 0.00 0.03 -0.14 -0.04 6.97 6.82 1de7A1 GLN 32 HE22 0.00 0.03 -0.16 -0.04 7.69 7.52 1de7A1 GLY 33 H 0.00 0.52 -0.20 -0.55 8.43 8.20 1de7A1 GLY 33 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 1de7A1 GLY 33 HA3 0.00 0.05 0.47 -0.51 4.01 4.02 1de7A1 VAL 34 H 0.00 0.36 -0.07 -0.55 8.24 7.98 1de7A1 VAL 34 HA 0.00 0.11 0.71 -0.75 4.13 4.20 1de7A1 VAL 34 HB 0.00 0.10 -0.01 -0.04 2.12 2.17 1de7A1 VAL 34 HG13 0.00 -0.03 -0.28 -0.04 0.97 0.62 1de7A1 VAL 34 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1de7A1 VAL 35 H 0.00 0.21 0.13 -0.55 8.24 8.03 1de7A1 VAL 35 HA 0.00 0.14 0.76 -0.75 4.13 4.28 1de7A1 VAL 35 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1de7A1 VAL 35 HG13 0.00 0.07 -0.03 -0.04 0.97 0.97 1de7A1 VAL 35 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 1de7A1 PRO 36 HA 0.00 0.03 0.56 -0.51 4.44 4.52 1de7A1 PRO 36 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1de7A1 PRO 36 HB3 0.00 0.01 0.08 -0.04 2.02 2.06 1de7A1 PRO 36 HG2 0.00 0.04 0.06 -0.04 2.03 2.08 1de7A1 PRO 36 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1de7A1 PRO 36 HD2 0.00 0.12 0.20 -0.04 3.68 3.95 1de7A1 PRO 36 HD3 0.00 0.17 0.08 -0.04 3.65 3.86 1de7A1 ARG 37 H 0.00 0.09 0.05 -0.55 8.46 8.05 1de7A1 ARG 37 HA 0.00 0.29 0.77 -0.75 4.34 4.65 1de7A1 ARG 37 HB2 0.00 -0.01 0.09 -0.04 1.90 1.93 1de7A1 ARG 37 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1de7A1 ARG 37 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 1de7A1 ARG 37 HG3 0.00 0.08 -0.23 -0.04 1.67 1.48 1de7A1 ARG 37 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1de7A1 ARG 37 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17