============================================================================= 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 ============================================================================= 2rpqB1 GLY 965 H 0.00 0.05 -0.00 -0.55 8.43 7.92 2rpqB1 GLY 965 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 2rpqB1 GLY 965 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 2rpqB1 VAL 966 H 0.00 0.10 0.07 -0.55 8.24 7.86 2rpqB1 VAL 966 HA 0.00 0.15 0.32 -0.75 4.13 3.85 2rpqB1 VAL 966 HB 0.00 0.03 0.06 -0.04 2.12 2.17 2rpqB1 VAL 966 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 2rpqB1 VAL 966 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 2rpqB1 ILE 967 H 0.00 0.04 0.00 -0.55 8.25 7.74 2rpqB1 ILE 967 HA 0.00 0.16 0.71 -0.75 4.18 4.30 2rpqB1 ILE 967 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 2rpqB1 ILE 967 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 2rpqB1 ILE 967 HG13 0.00 0.01 -0.27 -0.04 1.21 0.91 2rpqB1 ILE 967 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 2rpqB1 ILE 967 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 2rpqB1 ASP 968 H 0.00 0.23 0.14 -0.55 8.40 8.21 2rpqB1 ASP 968 HA 0.00 0.11 0.85 -0.75 4.63 4.84 2rpqB1 ASP 968 HB2 0.00 -0.01 0.10 -0.04 2.71 2.75 2rpqB1 ASP 968 HB3 0.00 0.03 -0.01 -0.04 2.70 2.69 2rpqB1 LEU 969 H 0.00 0.15 0.10 -0.55 8.37 8.07 2rpqB1 LEU 969 HA 0.00 0.11 0.70 -0.75 4.35 4.41 2rpqB1 LEU 969 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 2rpqB1 LEU 969 HB3 0.00 0.03 -0.15 -0.04 1.64 1.48 2rpqB1 LEU 969 HG 0.00 -0.00 -0.06 -0.04 1.64 1.53 2rpqB1 LEU 969 HD13 0.00 0.02 -0.12 -0.04 0.93 0.78 2rpqB1 LEU 969 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 2rpqB1 THR 970 H 0.00 0.26 0.21 -0.55 8.28 8.20 2rpqB1 THR 970 HA 0.00 0.14 0.67 -0.75 4.39 4.45 2rpqB1 THR 970 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 2rpqB1 THR 970 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 2rpqB1 MET 971 H 0.00 0.38 0.14 -0.55 8.47 8.44 2rpqB1 MET 971 HA 0.00 0.10 0.53 -0.75 4.52 4.40 2rpqB1 MET 971 HB2 0.00 -0.01 -0.42 -0.04 2.15 1.68 2rpqB1 MET 971 HB3 0.00 -0.02 -0.07 -0.04 2.03 1.90 2rpqB1 MET 971 HG2 0.00 0.14 0.18 -0.04 2.63 2.91 2rpqB1 MET 971 HG3 0.00 0.01 0.00 -0.04 2.56 2.53 2rpqB1 MET 971 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 2rpqB1 ASP 972 H 0.00 0.12 0.14 -0.55 8.40 8.10 2rpqB1 ASP 972 HA 0.00 0.07 0.26 -0.75 4.63 4.21 2rpqB1 ASP 972 HB2 0.00 -0.06 0.13 -0.04 2.71 2.74 2rpqB1 ASP 972 HB3 0.00 0.03 -0.06 -0.04 2.70 2.63 2rpqB1 ASP 973 H 0.00 -0.03 -0.09 -0.55 8.40 7.73 2rpqB1 ASP 973 HA 0.00 -0.01 0.36 -0.75 4.63 4.22 2rpqB1 ASP 973 HB2 0.00 0.00 -0.05 -0.04 2.71 2.62 2rpqB1 ASP 973 HB3 0.00 0.09 0.00 -0.04 2.70 2.75 2rpqB1 GLU 974 H 0.00 0.05 0.17 -0.55 8.60 8.27 2rpqB1 GLU 974 HA 0.00 0.03 0.50 -0.75 4.29 4.07 2rpqB1 GLU 974 HB2 0.00 0.01 0.16 -0.04 2.09 2.21 2rpqB1 GLU 974 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 2rpqB1 GLU 974 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 2rpqB1 GLU 974 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2rpqB1 GLU 975 H 0.00 0.10 0.10 -0.55 8.60 8.25 2rpqB1 GLU 975 HA 0.00 0.16 0.41 -0.75 4.29 4.11 2rpqB1 GLU 975 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 2rpqB1 GLU 975 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 2rpqB1 GLU 975 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2rpqB1 GLU 975 HG3 0.00 0.02 0.03 -0.04 2.34 2.34