============================================================================= 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 ============================================================================= 2yu7B1 ALA 1 HA 0.00 -0.12 0.20 -0.75 4.34 3.67 2yu7B1 ALA 1 HB3 0.00 0.01 -0.04 -0.04 1.41 1.33 2yu7B1 THR 2 H 0.00 -0.03 0.10 -0.55 8.28 7.80 2yu7B1 THR 2 HA 0.00 0.29 0.93 -0.75 4.39 4.85 2yu7B1 THR 2 HB 0.00 -0.10 0.14 -0.04 4.32 4.32 2yu7B1 THR 2 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2yu7B1 GLU 3 H 0.00 0.02 0.15 -0.55 8.60 8.22 2yu7B1 GLU 3 HA 0.00 0.02 0.33 -0.75 4.29 3.89 2yu7B1 GLU 3 HB2 0.00 0.04 -0.34 -0.04 2.09 1.75 2yu7B1 GLU 3 HB3 0.00 0.06 0.17 -0.04 1.99 2.17 2yu7B1 GLU 3 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2yu7B1 GLU 3 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2yu7B1 GLN 4 H 0.00 -0.11 -0.45 -0.55 8.47 7.36 2yu7B1 GLN 4 HA 0.00 0.07 0.32 -0.75 4.36 4.00 2yu7B1 GLN 4 HB2 0.00 -0.01 0.00 -0.04 2.15 2.11 2yu7B1 GLN 4 HB3 0.00 -0.02 0.04 -0.04 2.02 2.01 2yu7B1 GLN 4 HG2 0.00 -0.08 0.02 -0.04 2.40 2.31 2yu7B1 GLN 4 HG3 0.00 0.02 -0.15 -0.04 2.39 2.22 2yu7B1 GLN 4 HE21 0.00 0.01 -0.05 -0.04 6.97 6.88 2yu7B1 GLN 4 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2yu7B1 GLU 5 H 0.00 0.14 0.11 -0.55 8.60 8.30 2yu7B1 GLU 5 HA 0.00 -0.05 0.50 -0.75 4.29 3.99 2yu7B1 GLU 5 HB2 0.00 0.20 -0.06 -0.04 2.09 2.19 2yu7B1 GLU 5 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2yu7B1 GLU 5 HG2 0.00 0.21 -0.17 -0.04 2.34 2.34 2yu7B1 GLU 5 HG3 0.00 -0.06 0.07 -0.04 2.34 2.31 2yu7B1 ILE 6 H 0.00 0.08 0.13 -0.55 8.25 7.91 2yu7B1 ILE 6 HA 0.00 0.14 0.64 -0.75 4.18 4.21 2yu7B1 ILE 6 HB 0.00 -0.01 0.13 -0.04 1.89 1.96 2yu7B1 ILE 6 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 2yu7B1 ILE 6 HG13 0.00 0.02 -0.19 -0.04 1.21 0.99 2yu7B1 ILE 6 HG23 0.00 0.01 0.00 -0.04 0.93 0.90 2yu7B1 ILE 6 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 2yu7B1 THR 7 H 0.00 0.19 0.12 -0.55 8.28 8.04 2yu7B1 THR 7 HA 0.00 0.23 0.65 -0.75 4.39 4.52 2yu7B1 THR 7 HB 0.00 -0.02 0.06 -0.04 4.32 4.33 2yu7B1 THR 7 HG23 0.00 0.01 0.02 -0.04 1.22 1.20 2yu7B1 ALA 9 H 0.00 0.06 0.11 -0.55 8.40 8.02 2yu7B1 ALA 9 HA 0.00 -0.07 0.09 -0.75 4.34 3.61 2yu7B1 ALA 9 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 2yu7B1 GLU 10 H 0.00 0.12 0.12 -0.55 8.60 8.29 2yu7B1 GLU 10 HA 0.00 0.19 0.93 -0.75 4.29 4.66 2yu7B1 GLU 10 HB2 0.00 0.09 0.04 -0.04 2.09 2.18 2yu7B1 GLU 10 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 2yu7B1 GLU 10 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2yu7B1 GLU 10 HG3 0.00 0.03 -0.03 -0.04 2.34 2.31 2yu7B1 LEU 11 H 0.00 0.17 0.17 -0.55 8.37 8.17 2yu7B1 LEU 11 HA 0.00 0.19 0.93 -0.75 4.35 4.72 2yu7B1 LEU 11 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 2yu7B1 LEU 11 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2yu7B1 LEU 11 HG 0.00 -0.02 -0.38 -0.04 1.64 1.20 2yu7B1 LEU 11 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2yu7B1 LEU 11 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2yu7B1 ASN 12 H 0.00 0.11 0.16 -0.55 8.53 8.25 2yu7B1 ASN 12 HA 0.00 0.15 0.66 -0.75 4.76 4.81 2yu7B1 ASN 12 HB2 0.00 0.03 0.07 -0.04 2.88 2.94 2yu7B1 ASN 12 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 2yu7B1 ASN 12 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.79 2yu7B1 ASN 12 HD22 0.00 -0.01 -0.15 -0.04 7.74 7.54 2yu7B1 LEU 13 H 0.00 0.30 0.19 -0.55 8.37 8.31 2yu7B1 LEU 13 HA 0.00 0.10 0.37 -0.75 4.35 4.06 2yu7B1 LEU 13 HB2 0.00 -0.16 0.17 -0.04 1.64 1.61 2yu7B1 LEU 13 HB3 0.00 0.28 0.01 -0.04 1.64 1.88 2yu7B1 LEU 13 HG 0.00 -0.18 -0.21 -0.04 1.64 1.21 2yu7B1 LEU 13 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2yu7B1 LEU 13 HD23 0.00 0.01 -0.38 -0.04 0.89 0.48 2yu7B1 GLN 14 H 0.00 0.17 0.13 -0.55 8.47 8.22 2yu7B1 GLN 14 HA 0.00 0.08 0.37 -0.75 4.36 4.06 2yu7B1 GLN 14 HB2 0.00 0.05 0.02 -0.04 2.15 2.18 2yu7B1 GLN 14 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2yu7B1 GLN 14 HG2 0.00 -0.10 0.12 -0.04 2.40 2.38 2yu7B1 GLN 14 HG3 0.00 0.05 -0.05 -0.04 2.39 2.35 2yu7B1 GLN 14 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2yu7B1 GLN 14 HE22 0.00 0.02 0.00 -0.04 7.69 7.68 2yu7B1 LYS 15 H 0.00 0.02 -0.37 -0.55 8.42 7.52 2yu7B1 LYS 15 HA 0.00 0.12 0.25 -0.75 4.32 3.94 2yu7B1 LYS 15 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 2yu7B1 LYS 15 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 2yu7B1 LYS 15 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 2yu7B1 LYS 15 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 2yu7B1 LYS 15 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2yu7B1 LYS 15 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2yu7B1 LYS 15 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2yu7B1 LYS 15 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95