============================================================================= 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 ============================================================================= 2b9iC1 SER 25 HA 0.00 -0.03 0.21 -0.75 4.49 3.92 2b9iC1 SER 25 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 2b9iC1 SER 25 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 2b9iC1 LEU 26 H 0.00 0.13 0.10 -0.55 8.37 8.06 2b9iC1 LEU 26 HA 0.00 0.32 1.01 -0.75 4.35 4.93 2b9iC1 LEU 26 HB2 0.00 0.00 0.06 -0.04 1.64 1.66 2b9iC1 LEU 26 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 2b9iC1 LEU 26 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 2b9iC1 LEU 26 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2b9iC1 LEU 26 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2b9iC1 GLN 27 H 0.00 0.15 -0.14 -0.55 8.47 7.94 2b9iC1 GLN 27 HA 0.00 0.06 0.33 -0.75 4.36 4.00 2b9iC1 ASN 28 H 0.00 0.16 -0.35 -0.55 8.53 7.79 2b9iC1 ASN 28 HA 0.00 0.08 0.30 -0.75 4.76 4.39 2b9iC1 ARG 29 H 0.00 0.50 -0.61 -0.55 8.46 7.79 2b9iC1 ARG 29 HA 0.00 0.18 0.89 -0.75 4.34 4.65 2b9iC1 ARG 29 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2b9iC1 ARG 29 HB3 0.00 0.16 0.09 -0.04 1.80 2.02 2b9iC1 ARG 29 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 2b9iC1 ARG 29 HG3 0.00 -0.02 0.18 -0.04 1.67 1.79 2b9iC1 ARG 29 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 2b9iC1 ARG 29 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2b9iC1 ASN 30 H 0.00 0.55 -0.03 -0.55 8.53 8.51 2b9iC1 ASN 30 HA 0.00 0.04 0.53 -0.75 4.76 4.58 2b9iC1 ASN 30 HB2 0.00 -0.03 0.17 -0.04 2.88 2.99 2b9iC1 ASN 30 HB3 0.00 0.11 0.28 -0.04 2.79 3.14 2b9iC1 ASN 30 HD21 0.00 0.13 0.10 -0.04 7.03 7.21 2b9iC1 ASN 30 HD22 0.00 0.05 0.07 -0.04 7.74 7.82 2b9iC1 THR 31 H 0.00 0.78 -0.07 -0.55 8.28 8.45 2b9iC1 THR 31 HA 0.00 0.07 0.23 -0.75 4.39 3.94 2b9iC1 LYS 32 H 0.00 -0.02 -0.49 -0.55 8.42 7.36 2b9iC1 LYS 32 HA 0.00 0.25 0.86 -0.75 4.32 4.68 2b9iC1 LYS 32 HB2 0.00 -0.06 -0.00 -0.04 1.87 1.76 2b9iC1 LYS 32 HB3 0.00 0.03 0.12 -0.04 1.79 1.89 2b9iC1 LYS 32 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 2b9iC1 LYS 32 HG3 0.00 -0.07 -0.15 -0.04 1.46 1.20 2b9iC1 LYS 32 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2b9iC1 LYS 32 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2b9iC1 LYS 32 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 2b9iC1 LYS 32 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2b9iC1 ASN 33 H 0.00 0.67 -0.08 -0.55 8.53 8.57 2b9iC1 ASN 33 HA 0.00 0.04 0.33 -0.75 4.76 4.37 2b9iC1 ASN 33 HB2 0.00 0.08 0.02 -0.04 2.88 2.94 2b9iC1 ASN 33 HB3 0.00 -0.04 0.11 -0.04 2.79 2.81 2b9iC1 ASN 33 HD21 0.00 0.02 -0.10 -0.04 7.03 6.92 2b9iC1 ASN 33 HD22 0.00 0.03 -0.24 -0.04 7.74 7.49 2b9iC1 LEU 34 H 0.00 -0.06 -0.21 -0.55 8.37 7.55 2b9iC1 LEU 34 HA 0.00 0.09 0.46 -0.75 4.35 4.14 2b9iC1 LEU 34 HB2 0.00 -0.06 0.05 -0.04 1.64 1.59 2b9iC1 LEU 34 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 2b9iC1 LEU 34 HG 0.00 -0.09 -0.13 -0.04 1.64 1.38 2b9iC1 LEU 34 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2b9iC1 LEU 34 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2b9iC1 SER 35 H 0.00 0.17 0.22 -0.55 8.46 8.31 2b9iC1 SER 35 HA 0.00 0.19 0.84 -0.75 4.49 4.77 2b9iC1 SER 35 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2b9iC1 SER 35 HB3 0.00 0.12 -0.13 -0.04 3.93 3.88 2b9iC1 LEU 36 H 0.00 0.34 0.14 -0.55 8.37 8.30 2b9iC1 LEU 36 HA 0.00 0.12 0.66 -0.75 4.35 4.38 2b9iC1 LEU 36 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 2b9iC1 LEU 36 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 2b9iC1 LEU 36 HG 0.00 -0.03 -0.36 -0.04 1.64 1.20 2b9iC1 LEU 36 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2b9iC1 LEU 36 HD23 0.00 0.11 0.09 -0.04 0.89 1.05 2b9iC1 ASP 37 H 0.00 0.18 0.06 -0.55 8.40 8.09 2b9iC1 ASP 37 HA 0.00 0.11 0.61 -0.75 4.63 4.60 2b9iC1 ILE 38 H 0.00 0.28 0.11 -0.55 8.25 8.09 2b9iC1 ILE 38 HA 0.00 0.24 0.69 -0.75 4.18 4.35 2b9iC1 ILE 38 HB 0.00 0.02 0.07 -0.04 1.89 1.93 2b9iC1 ILE 38 HG12 0.00 0.03 -0.25 -0.04 1.49 1.23 2b9iC1 ILE 38 HG13 0.00 0.07 -0.32 -0.04 1.21 0.92 2b9iC1 ILE 38 HG23 0.00 0.01 0.02 -0.04 0.93 0.91 2b9iC1 ILE 38 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80