============================================================================= 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 ============================================================================= 1dlkA1 CYS 1 HA 0.00 -0.09 0.20 -0.75 4.58 3.94 1dlkA1 CYS 1 HB2 0.00 -0.04 -0.01 -0.04 2.97 2.88 1dlkA1 CYS 1 HB3 0.00 -0.01 0.03 -0.04 2.97 2.96 1dlkA1 GLY 2 H 0.00 0.07 0.04 -0.55 8.43 7.99 1dlkA1 GLY 2 HA2 0.00 -0.03 0.26 -0.51 4.01 3.72 1dlkA1 GLY 2 HA3 0.00 0.05 0.25 -0.51 4.01 3.81 1dlkA1 VAL 3 H 0.00 0.13 -0.47 -0.55 8.24 7.35 1dlkA1 VAL 3 HA 0.00 0.19 0.87 -0.75 4.13 4.43 1dlkA1 VAL 3 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1dlkA1 VAL 3 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1dlkA1 VAL 3 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 1dlkA1 PRO 4 HA 0.00 -0.00 0.45 -0.51 4.44 4.38 1dlkA1 PRO 4 HB2 0.00 0.17 -0.34 -0.04 2.28 2.07 1dlkA1 PRO 4 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1dlkA1 PRO 4 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1dlkA1 PRO 4 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1dlkA1 PRO 4 HD2 0.00 0.13 0.17 -0.04 3.68 3.93 1dlkA1 PRO 4 HD3 0.00 0.22 -0.11 -0.04 3.65 3.72 1dlkA1 ALA 5 H 0.00 0.09 0.16 -0.55 8.40 8.10 1dlkA1 ALA 5 HA 0.00 0.13 0.40 -0.75 4.34 4.11 1dlkA1 ALA 5 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 1dlkA1 ILE 6 H 0.00 0.05 -0.12 -0.55 8.25 7.63 1dlkA1 ILE 6 HA 0.00 0.16 0.86 -0.75 4.18 4.45 1dlkA1 ILE 6 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1dlkA1 ILE 6 HG12 0.00 0.06 -0.06 -0.04 1.49 1.45 1dlkA1 ILE 6 HG13 0.00 -0.12 -0.16 -0.04 1.21 0.89 1dlkA1 ILE 6 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 1dlkA1 ILE 6 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 1dlkA1 GLN 7 H 0.00 0.14 0.02 -0.55 8.47 8.09 1dlkA1 GLN 7 HA 0.00 0.11 0.27 -0.75 4.36 3.99 1dlkA1 GLN 7 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1dlkA1 GLN 7 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 1dlkA1 GLN 7 HG2 0.00 0.13 -0.05 -0.04 2.40 2.43 1dlkA1 GLN 7 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1dlkA1 GLN 7 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1dlkA1 GLN 7 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 1dlkA1 PRO 8 HA 0.00 0.04 0.44 -0.51 4.44 4.41 1dlkA1 PRO 8 HB2 0.00 -0.03 -0.13 -0.04 2.28 2.08 1dlkA1 PRO 8 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1dlkA1 PRO 8 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1dlkA1 PRO 8 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 1dlkA1 PRO 8 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1dlkA1 PRO 8 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 1dlkA1 VAL 9 H 0.00 0.19 0.15 -0.55 8.24 8.03 1dlkA1 VAL 9 HA 0.00 0.17 0.89 -0.75 4.13 4.43 1dlkA1 VAL 9 HB 0.00 -0.03 0.17 -0.04 2.12 2.21 1dlkA1 VAL 9 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1dlkA1 VAL 9 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 1dlkA1 LEU 10 H 0.00 0.23 0.10 -0.55 8.37 8.15 1dlkA1 LEU 10 HA 0.00 0.21 0.94 -0.75 4.35 4.74 1dlkA1 LEU 10 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 1dlkA1 LEU 10 HB3 0.00 -0.11 -0.11 -0.04 1.64 1.38 1dlkA1 LEU 10 HG 0.00 -0.04 -0.30 -0.04 1.64 1.27 1dlkA1 LEU 10 HD13 0.00 0.04 -0.07 -0.04 0.93 0.85 1dlkA1 LEU 10 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1dlkA1 SER 11 H 0.00 0.16 0.16 -0.55 8.46 8.23 1dlkA1 SER 11 HA 0.00 0.14 0.38 -0.75 4.49 4.25 1dlkA1 SER 11 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1dlkA1 SER 11 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1dlkA1 GLY 12 H 0.00 0.02 -0.12 -0.55 8.43 7.79 1dlkA1 GLY 12 HA2 0.00 0.18 0.66 -0.51 4.01 4.35 1dlkA1 GLY 12 HA3 0.00 0.00 0.29 -0.51 4.01 3.80 1dlkA1 LEU 13 H 0.00 0.09 -0.29 -0.55 8.37 7.62 1dlkA1 LEU 13 HA 0.00 0.07 0.12 -0.75 4.35 3.79 1dlkA1 LEU 13 HB2 0.00 -0.03 -0.00 -0.04 1.64 1.57 1dlkA1 LEU 13 HB3 0.00 0.19 0.36 -0.04 1.64 2.15 1dlkA1 LEU 13 HG 0.00 -0.03 0.06 -0.04 1.64 1.62 1dlkA1 LEU 13 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1dlkA1 LEU 13 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87