============================================================================= 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 ============================================================================= 2xcnD1 GLY 21 HA2 0.00 -0.07 0.20 -0.51 4.01 3.63 2xcnD1 GLY 21 HA3 0.00 -0.04 0.10 -0.51 4.01 3.57 2xcnD1 SER 22 H 0.00 0.17 0.09 -0.55 8.46 8.17 2xcnD1 SER 22 HA 0.00 0.16 0.89 -0.75 4.49 4.78 2xcnD1 SER 22 HB2 0.00 -0.01 -0.11 -0.04 3.95 3.79 2xcnD1 SER 22 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 2xcnD1 VAL 23 H 0.00 0.16 0.14 -0.55 8.24 7.98 2xcnD1 VAL 23 HA 0.00 0.08 0.64 -0.75 4.13 4.10 2xcnD1 VAL 23 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 2xcnD1 VAL 23 HG13 0.00 0.01 -0.11 -0.04 0.97 0.82 2xcnD1 VAL 23 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 2xcnD1 VAL 24 H 0.00 0.16 0.21 -0.55 8.24 8.06 2xcnD1 VAL 24 HA 0.00 0.15 0.67 -0.75 4.13 4.20 2xcnD1 VAL 24 HB 0.00 0.04 0.06 -0.04 2.12 2.17 2xcnD1 VAL 24 HG13 0.00 0.00 -0.19 -0.04 0.97 0.74 2xcnD1 VAL 24 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 2xcnD1 ILE 25 H 0.00 0.17 0.15 -0.55 8.25 8.02 2xcnD1 ILE 25 HA 0.00 0.19 1.11 -0.75 4.18 4.73 2xcnD1 ILE 25 HB 0.00 0.00 0.14 -0.04 1.89 1.99 2xcnD1 ILE 25 HG12 0.00 0.05 -0.06 -0.04 1.49 1.44 2xcnD1 ILE 25 HG13 0.00 -0.04 -0.19 -0.04 1.21 0.94 2xcnD1 ILE 25 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.81 2xcnD1 ILE 25 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 2xcnD1 VAL 26 H 0.00 0.18 0.20 -0.55 8.24 8.07 2xcnD1 VAL 26 HA 0.00 0.23 0.89 -0.75 4.13 4.50 2xcnD1 VAL 26 HB 0.00 0.00 0.13 -0.04 2.12 2.21 2xcnD1 VAL 26 HG13 0.00 0.01 -0.12 -0.04 0.97 0.81 2xcnD1 VAL 26 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 2xcnD1 GLY 27 H 0.00 0.21 0.10 -0.55 8.43 8.20 2xcnD1 GLY 27 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 2xcnD1 GLY 27 HA3 0.00 0.11 0.39 -0.51 4.01 4.00 2xcnD1 ARG 28 H 0.00 0.26 0.19 -0.55 8.46 8.36 2xcnD1 ARG 28 HA 0.00 0.16 0.76 -0.75 4.34 4.51 2xcnD1 ARG 28 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.84 2xcnD1 ARG 28 HB3 0.00 0.01 -0.00 -0.04 1.80 1.76 2xcnD1 ARG 28 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 2xcnD1 ARG 28 HG3 0.00 -0.08 -0.49 -0.04 1.67 1.06 2xcnD1 ARG 28 HD2 0.00 0.01 -0.05 -0.04 3.22 3.13 2xcnD1 ARG 28 HD3 0.00 0.02 -0.07 -0.04 3.22 3.12 2xcnD1 ILE 29 H 0.00 0.25 0.12 -0.55 8.25 8.07 2xcnD1 ILE 29 HA 0.00 0.18 0.90 -0.75 4.18 4.50 2xcnD1 ILE 29 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 2xcnD1 ILE 29 HG12 0.00 0.06 0.00 -0.04 1.49 1.51 2xcnD1 ILE 29 HG13 0.00 -0.03 -0.45 -0.04 1.21 0.68 2xcnD1 ILE 29 HG23 0.00 0.00 -0.23 -0.04 0.93 0.66 2xcnD1 ILE 29 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 2xcnD1 VAL 30 H 0.00 0.24 0.10 -0.55 8.24 8.03 2xcnD1 VAL 30 HA 0.00 0.16 0.98 -0.75 4.13 4.52 2xcnD1 VAL 30 HB 0.00 0.07 0.03 -0.04 2.12 2.18 2xcnD1 VAL 30 HG13 0.00 0.06 0.05 -0.04 0.97 1.04 2xcnD1 VAL 30 HG23 0.00 -0.06 -0.00 -0.04 0.95 0.85 2xcnD1 LEU 31 H 0.00 0.19 0.15 -0.55 8.37 8.16 2xcnD1 LEU 31 HA 0.00 0.17 0.45 -0.75 4.35 4.22 2xcnD1 LEU 31 HB2 0.00 -0.02 0.11 -0.04 1.64 1.68 2xcnD1 LEU 31 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 2xcnD1 LEU 31 HG 0.00 0.00 0.04 -0.04 1.64 1.65 2xcnD1 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2xcnD1 LEU 31 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2xcnD1 SER 32 H 0.00 0.03 -0.04 -0.55 8.46 7.90 2xcnD1 SER 32 HA 0.00 0.17 0.50 -0.75 4.49 4.40 2xcnD1 SER 32 HB2 0.00 0.07 0.08 -0.04 3.95 4.07 2xcnD1 SER 32 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2xcnD1 GLY 33 H 0.00 0.06 -0.52 -0.55 8.43 7.43 2xcnD1 GLY 33 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 2xcnD1 GLY 33 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 2xcnD1 LYS 34 H 0.00 -0.14 -0.23 -0.55 8.42 7.50 2xcnD1 LYS 34 HA 0.00 0.13 0.38 -0.75 4.32 4.08 2xcnD1 LYS 34 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 2xcnD1 LYS 34 HB3 0.00 -0.09 0.05 -0.04 1.79 1.70 2xcnD1 LYS 34 HG2 0.00 0.16 -0.16 -0.04 1.46 1.41 2xcnD1 LYS 34 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2xcnD1 LYS 34 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2xcnD1 LYS 34 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 2xcnD1 LYS 34 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2xcnD1 LYS 34 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 2xcnD1 PRO 35 HA 0.00 0.10 0.52 -0.51 4.44 4.55 2xcnD1 PRO 35 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 2xcnD1 PRO 35 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2xcnD1 PRO 35 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2xcnD1 PRO 35 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 2xcnD1 PRO 35 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2xcnD1 PRO 35 HD3 0.00 0.12 0.25 -0.04 3.65 3.98 2xcnD1 ALA 36 H 0.00 0.10 0.05 -0.55 8.40 8.00 2xcnD1 ALA 36 HA 0.00 0.07 0.05 -0.75 4.34 3.71 2xcnD1 ALA 36 HB3 0.00 0.02 0.07 -0.04 1.41 1.45