============================================================================= 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 ============================================================================= 1u8tE1 SER 4 HA 0.00 -0.11 0.21 -0.75 4.49 3.84 1u8tE1 SER 4 HB2 0.00 -0.02 0.03 -0.04 3.95 3.93 1u8tE1 SER 4 HB3 0.00 0.02 -0.11 -0.04 3.93 3.80 1u8tE1 ILE 5 H 0.00 0.07 0.07 -0.55 8.25 7.84 1u8tE1 ILE 5 HA 0.00 0.09 0.54 -0.75 4.18 4.05 1u8tE1 ILE 5 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1u8tE1 ILE 5 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 1u8tE1 ILE 5 HG13 0.00 0.00 0.02 -0.04 1.21 1.19 1u8tE1 ILE 5 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 1u8tE1 ILE 5 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1u8tE1 LEU 6 H 0.00 0.18 0.21 -0.55 8.37 8.21 1u8tE1 LEU 6 HA 0.00 0.13 0.80 -0.75 4.35 4.52 1u8tE1 LEU 6 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 1u8tE1 LEU 6 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 1u8tE1 LEU 6 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1u8tE1 LEU 6 HD13 0.00 0.01 -0.24 -0.04 0.93 0.66 1u8tE1 LEU 6 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1u8tE1 SER 7 H 0.00 0.10 0.17 -0.55 8.46 8.19 1u8tE1 SER 7 HA 0.00 0.22 0.62 -0.75 4.49 4.58 1u8tE1 SER 7 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 1u8tE1 SER 7 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 1u8tE1 GLN 8 H 0.00 0.21 0.16 -0.55 8.47 8.30 1u8tE1 GLN 8 HA 0.00 0.12 0.35 -0.75 4.36 4.08 1u8tE1 GLN 8 HB2 0.00 0.06 0.15 -0.04 2.15 2.31 1u8tE1 GLN 8 HB3 0.00 -0.03 0.12 -0.04 2.02 2.06 1u8tE1 GLN 8 HG2 0.00 0.04 -0.01 -0.04 2.40 2.39 1u8tE1 GLN 8 HG3 0.00 0.00 -0.16 -0.04 2.39 2.20 1u8tE1 GLN 8 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 1u8tE1 GLN 8 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 1u8tE1 ALA 9 H 0.00 0.06 -0.18 -0.55 8.40 7.74 1u8tE1 ALA 9 HA 0.00 0.12 0.37 -0.75 4.34 4.08 1u8tE1 ALA 9 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1u8tE1 GLU 10 H 0.00 -0.02 -0.21 -0.55 8.60 7.82 1u8tE1 GLU 10 HA 0.00 0.10 0.42 -0.75 4.29 4.05 1u8tE1 GLU 10 HB2 0.00 -0.20 0.21 -0.04 2.09 2.06 1u8tE1 GLU 10 HB3 0.00 0.09 -0.01 -0.04 1.99 2.02 1u8tE1 GLU 10 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 1u8tE1 GLU 10 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 1u8tE1 ILE 11 H 0.00 0.75 -0.11 -0.55 8.25 8.34 1u8tE1 ILE 11 HA 0.00 0.03 0.33 -0.75 4.18 3.79 1u8tE1 ILE 11 HB 0.00 0.07 0.06 -0.04 1.89 1.99 1u8tE1 ILE 11 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1u8tE1 ILE 11 HG13 0.00 -0.08 -0.11 -0.04 1.21 0.98 1u8tE1 ILE 11 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1u8tE1 ILE 11 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 1u8tE1 ASP 12 H 0.00 0.65 -0.29 -0.55 8.40 8.22 1u8tE1 ASP 12 HA 0.00 -0.10 0.42 -0.75 4.63 4.20 1u8tE1 ASP 12 HB2 0.00 0.25 0.25 -0.04 2.71 3.16 1u8tE1 ASP 12 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 1u8tE1 ALA 13 H 0.00 0.46 -0.35 -0.55 8.40 7.96 1u8tE1 ALA 13 HA 0.00 0.02 0.42 -0.75 4.34 4.02 1u8tE1 ALA 13 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1u8tE1 LEU 14 H 0.00 0.43 -0.30 -0.55 8.37 7.95 1u8tE1 LEU 14 HA 0.00 0.23 1.06 -0.75 4.35 4.89 1u8tE1 LEU 14 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 1u8tE1 LEU 14 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 1u8tE1 LEU 14 HG 0.00 -0.09 -0.61 -0.04 1.64 0.90 1u8tE1 LEU 14 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1u8tE1 LEU 14 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 1u8tE1 LEU 15 H 0.00 0.34 0.20 -0.55 8.37 8.36 1u8tE1 LEU 15 HA 0.00 0.24 1.03 -0.75 4.35 4.86 1u8tE1 LEU 15 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.56 1u8tE1 LEU 15 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 1u8tE1 LEU 15 HG 0.00 0.08 0.06 -0.04 1.64 1.75 1u8tE1 LEU 15 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1u8tE1 LEU 15 HD23 0.00 -0.01 0.08 -0.04 0.89 0.91 1u8tE1 ASN 16 H 0.00 0.24 0.12 -0.55 8.53 8.34 1u8tE1 ASN 16 HA 0.00 0.27 0.88 -0.75 4.76 5.16 1u8tE1 ASN 16 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1u8tE1 ASN 16 HB3 0.00 -0.00 0.07 -0.04 2.79 2.81 1u8tE1 ASN 16 HD21 0.00 -0.02 -0.12 -0.04 7.03 6.85 1u8tE1 ASN 16 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65