============================================================================= 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 ============================================================================= 6gchE1 CYS 1 HA 0.00 -0.11 0.20 -0.75 4.58 3.91 6gchE1 CYS 1 HB2 0.00 -0.04 0.01 -0.04 2.97 2.90 6gchE1 CYS 1 HB3 0.00 -0.01 0.04 -0.04 2.97 2.96 6gchE1 GLY 2 H 0.00 0.07 0.05 -0.55 8.43 8.00 6gchE1 GLY 2 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 6gchE1 GLY 2 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 6gchE1 VAL 3 H 0.00 0.10 -0.37 -0.55 8.24 7.42 6gchE1 VAL 3 HA 0.00 0.17 0.76 -0.75 4.13 4.31 6gchE1 VAL 3 HB 0.00 -0.04 0.03 -0.04 2.12 2.08 6gchE1 VAL 3 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 6gchE1 VAL 3 HG23 0.00 0.05 -0.21 -0.04 0.95 0.75 6gchE1 PRO 4 HA 0.00 -0.03 0.44 -0.51 4.44 4.33 6gchE1 PRO 4 HB2 0.00 0.23 -0.10 -0.04 2.28 2.37 6gchE1 PRO 4 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 6gchE1 PRO 4 HG2 0.00 0.07 0.05 -0.04 2.03 2.10 6gchE1 PRO 4 HG3 0.00 -0.03 -0.03 -0.04 2.03 1.92 6gchE1 PRO 4 HD2 0.00 0.11 0.11 -0.04 3.68 3.86 6gchE1 PRO 4 HD3 0.00 0.32 -0.19 -0.04 3.65 3.73 6gchE1 ALA 5 H 0.00 0.10 0.17 -0.55 8.40 8.12 6gchE1 ALA 5 HA 0.00 0.16 0.53 -0.75 4.34 4.27 6gchE1 ALA 5 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 6gchE1 ILE 6 H 0.00 0.05 -0.20 -0.55 8.25 7.56 6gchE1 ILE 6 HA 0.00 0.11 0.68 -0.75 4.18 4.21 6gchE1 ILE 6 HB 0.00 -0.04 0.07 -0.04 1.89 1.87 6gchE1 ILE 6 HG12 0.00 0.08 -0.11 -0.04 1.49 1.42 6gchE1 ILE 6 HG13 0.00 -0.17 -0.61 -0.04 1.21 0.39 6gchE1 ILE 6 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 6gchE1 ILE 6 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 6gchE1 GLN 7 H 0.00 0.13 0.02 -0.55 8.47 8.07 6gchE1 GLN 7 HA 0.00 0.12 0.50 -0.75 4.36 4.23 6gchE1 GLN 7 HB2 0.00 -0.07 0.06 -0.04 2.15 2.09 6gchE1 GLN 7 HB3 0.00 0.18 -0.10 -0.04 2.02 2.06 6gchE1 GLN 7 HG2 0.00 0.00 0.00 -0.04 2.40 2.37 6gchE1 GLN 7 HG3 0.00 0.04 -0.04 -0.04 2.39 2.34 6gchE1 GLN 7 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 6gchE1 GLN 7 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 6gchE1 PRO 8 HA 0.00 0.04 0.49 -0.51 4.44 4.46 6gchE1 PRO 8 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 6gchE1 PRO 8 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 6gchE1 PRO 8 HG2 0.00 0.02 0.08 -0.04 2.03 2.08 6gchE1 PRO 8 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 6gchE1 PRO 8 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 6gchE1 PRO 8 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 6gchE1 VAL 9 H 0.00 0.20 0.06 -0.55 8.24 7.95 6gchE1 VAL 9 HA 0.00 0.09 0.69 -0.75 4.13 4.15 6gchE1 VAL 9 HB 0.00 0.01 0.03 -0.04 2.12 2.12 6gchE1 VAL 9 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 6gchE1 VAL 9 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 6gchE1 LEU 10 H 0.00 0.10 -0.12 -0.55 8.37 7.80 6gchE1 LEU 10 HA 0.00 0.08 0.45 -0.75 4.35 4.13 6gchE1 LEU 10 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 6gchE1 LEU 10 HB3 0.00 -0.01 0.04 -0.04 1.64 1.64 6gchE1 LEU 10 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 6gchE1 LEU 10 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 6gchE1 LEU 10 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84