============================================================================= 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 ============================================================================= 2or9P1 GLU 1 HA 0.00 -0.08 0.19 -0.75 4.29 3.65 2or9P1 GLU 1 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2or9P1 GLU 1 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2or9P1 GLU 1 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 2or9P1 GLU 1 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 2or9P1 GLN 2 H 0.00 0.18 0.09 -0.55 8.47 8.20 2or9P1 GLN 2 HA 0.00 0.17 0.80 -0.75 4.36 4.57 2or9P1 GLN 2 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 2or9P1 GLN 2 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.95 2or9P1 GLN 2 HG2 0.00 0.12 -0.03 -0.04 2.40 2.45 2or9P1 GLN 2 HG3 0.00 -0.02 -0.41 -0.04 2.39 1.93 2or9P1 GLN 2 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2or9P1 GLN 2 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 2or9P1 LYS 3 H 0.00 0.32 0.14 -0.55 8.42 8.32 2or9P1 LYS 3 HA 0.00 0.04 0.53 -0.75 4.32 4.14 2or9P1 LYS 3 HB2 0.00 -0.02 0.13 -0.04 1.87 1.93 2or9P1 LYS 3 HB3 0.00 0.05 -0.33 -0.04 1.79 1.46 2or9P1 LYS 3 HG2 0.00 -0.05 -0.16 -0.04 1.46 1.21 2or9P1 LYS 3 HG3 0.00 0.17 -0.47 -0.04 1.46 1.12 2or9P1 LYS 3 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 2or9P1 LYS 3 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 2or9P1 LYS 3 HE2 0.00 -0.00 -0.11 -0.04 2.99 2.84 2or9P1 LYS 3 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2or9P1 LEU 4 H 0.00 0.10 0.16 -0.55 8.37 8.08 2or9P1 LEU 4 HA 0.00 0.12 0.59 -0.75 4.35 4.31 2or9P1 LEU 4 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2or9P1 LEU 4 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 2or9P1 LEU 4 HG 0.00 -0.04 0.01 -0.04 1.64 1.57 2or9P1 LEU 4 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2or9P1 LEU 4 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2or9P1 ILE 5 H 0.00 0.27 0.20 -0.55 8.25 8.17 2or9P1 ILE 5 HA 0.00 0.11 0.64 -0.75 4.18 4.18 2or9P1 ILE 5 HB 0.00 -0.08 -0.00 -0.04 1.89 1.77 2or9P1 ILE 5 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 2or9P1 ILE 5 HG13 0.00 -0.05 -0.26 -0.04 1.21 0.86 2or9P1 ILE 5 HG23 0.00 0.03 -0.35 -0.04 0.93 0.57 2or9P1 ILE 5 HD13 0.00 0.02 -0.22 -0.04 0.88 0.64 2or9P1 SER 6 H 0.00 0.12 0.13 -0.55 8.46 8.17 2or9P1 SER 6 HA 0.00 0.17 0.56 -0.75 4.49 4.46 2or9P1 SER 6 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2or9P1 SER 6 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 2or9P1 GLU 7 H 0.00 0.19 0.20 -0.55 8.60 8.44 2or9P1 GLU 7 HA 0.00 0.15 0.41 -0.75 4.29 4.10 2or9P1 GLU 7 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 2or9P1 GLU 7 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2or9P1 GLU 7 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 2or9P1 GLU 7 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 2or9P1 GLU 8 H 0.00 0.02 -0.22 -0.55 8.60 7.85 2or9P1 GLU 8 HA 0.00 0.12 0.40 -0.75 4.29 4.06 2or9P1 GLU 8 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 2or9P1 GLU 8 HB3 0.00 0.08 -0.03 -0.04 1.99 1.99 2or9P1 GLU 8 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 2or9P1 GLU 8 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2or9P1 ASP 9 H 0.00 0.06 -0.26 -0.55 8.40 7.65 2or9P1 ASP 9 HA 0.00 0.11 0.46 -0.75 4.63 4.44 2or9P1 ASP 9 HB2 0.00 0.02 0.02 -0.04 2.71 2.70 2or9P1 ASP 9 HB3 0.00 0.07 0.11 -0.04 2.70 2.83 2or9P1 LEU 10 H 0.00 0.19 -0.93 -0.55 8.37 7.08 2or9P1 LEU 10 HA 0.00 0.06 0.40 -0.75 4.35 4.06 2or9P1 LEU 10 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 2or9P1 LEU 10 HB3 0.00 0.17 0.18 -0.04 1.64 1.94 2or9P1 LEU 10 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 2or9P1 LEU 10 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 2or9P1 LEU 10 HD23 0.00 -0.00 -0.33 -0.04 0.89 0.52 2or9P1 ASN 11 H 0.00 0.19 -0.15 -0.55 8.53 8.02 2or9P1 ASN 11 HA 0.00 0.16 0.40 -0.75 4.76 4.56 2or9P1 ASN 11 HB2 0.00 -0.01 0.05 -0.04 2.88 2.89 2or9P1 ASN 11 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 2or9P1 ASN 11 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2or9P1 ASN 11 HD22 0.00 -0.02 0.02 -0.04 7.74 7.71