============================================================================= 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 ============================================================================= 1u0iA1 GLU 1 HA 0.00 0.01 0.22 -0.75 4.29 3.76 1u0iA1 GLU 1 HB2 0.00 0.00 0.02 -0.04 2.09 2.07 1u0iA1 GLU 1 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 1u0iA1 GLU 1 HG2 0.00 -0.10 0.06 -0.04 2.34 2.25 1u0iA1 GLU 1 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 1u0iA1 ILE 2 H 0.00 0.35 0.15 -0.55 8.25 8.20 1u0iA1 ILE 2 HA 0.00 0.08 0.51 -0.75 4.18 4.02 1u0iA1 ILE 2 HB 0.00 0.02 0.13 -0.04 1.89 2.00 1u0iA1 ILE 2 HG12 0.00 0.06 0.04 -0.04 1.49 1.54 1u0iA1 ILE 2 HG13 0.00 -0.07 0.04 -0.04 1.21 1.14 1u0iA1 ILE 2 HG23 0.00 0.02 0.07 -0.04 0.93 0.97 1u0iA1 ILE 2 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.70 1u0iA1 ALA 3 H 0.00 0.21 -0.28 -0.55 8.40 7.79 1u0iA1 ALA 3 HA 0.00 0.12 0.50 -0.75 4.34 4.20 1u0iA1 ALA 3 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1u0iA1 ALA 4 H 0.00 0.35 -0.43 -0.55 8.40 7.78 1u0iA1 ALA 4 HA 0.00 0.13 0.64 -0.75 4.34 4.36 1u0iA1 ALA 4 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 1u0iA1 LEU 5 H 0.00 0.24 -0.12 -0.55 8.37 7.95 1u0iA1 LEU 5 HA 0.00 0.10 0.50 -0.75 4.35 4.20 1u0iA1 LEU 5 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1u0iA1 LEU 5 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 1u0iA1 LEU 5 HG 0.00 0.21 0.10 -0.04 1.64 1.91 1u0iA1 LEU 5 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1u0iA1 LEU 5 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1u0iA1 GLU 6 H 0.00 0.43 -0.13 -0.55 8.60 8.36 1u0iA1 GLU 6 HA 0.00 0.10 0.52 -0.75 4.29 4.16 1u0iA1 GLU 6 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1u0iA1 GLU 6 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1u0iA1 GLU 6 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1u0iA1 GLU 6 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1u0iA1 LYS 7 H 0.00 0.20 -0.49 -0.55 8.42 7.58 1u0iA1 LYS 7 HA 0.00 0.06 0.48 -0.75 4.32 4.10 1u0iA1 LYS 7 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 1u0iA1 LYS 7 HB3 0.00 0.03 0.24 -0.04 1.79 2.01 1u0iA1 LYS 7 HG2 0.00 -0.06 0.06 -0.04 1.46 1.41 1u0iA1 LYS 7 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1u0iA1 LYS 7 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1u0iA1 LYS 7 HD3 0.00 0.01 -0.54 -0.04 1.68 1.10 1u0iA1 LYS 7 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1u0iA1 LYS 7 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1u0iA1 GLU 8 H 0.00 0.36 -0.42 -0.55 8.60 7.99 1u0iA1 GLU 8 HA 0.00 0.05 0.45 -0.75 4.29 4.03 1u0iA1 GLU 8 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1u0iA1 GLU 8 HB3 0.00 0.18 0.13 -0.04 1.99 2.25 1u0iA1 GLU 8 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 1u0iA1 GLU 8 HG3 0.00 -0.13 0.15 -0.04 2.34 2.32 1u0iA1 ILE 9 H 0.00 0.28 -0.56 -0.55 8.25 7.42 1u0iA1 ILE 9 HA 0.00 0.02 0.39 -0.75 4.18 3.83 1u0iA1 ILE 9 HB 0.00 0.28 0.17 -0.04 1.89 2.30 1u0iA1 ILE 9 HG12 0.00 0.20 0.19 -0.04 1.49 1.84 1u0iA1 ILE 9 HG13 0.00 -0.05 0.14 -0.04 1.21 1.26 1u0iA1 ILE 9 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1u0iA1 ILE 9 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 1u0iA1 ALA 10 H 0.00 0.35 -0.25 -0.55 8.40 7.95 1u0iA1 ALA 10 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1u0iA1 ALA 10 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1u0iA1 ALA 11 H 0.00 0.28 -0.60 -0.55 8.40 7.53 1u0iA1 ALA 11 HA 0.00 0.04 0.47 -0.75 4.34 4.09 1u0iA1 ALA 11 HB3 0.00 -0.01 0.17 -0.04 1.41 1.52 1u0iA1 LEU 12 H 0.00 0.49 0.07 -0.55 8.37 8.38 1u0iA1 LEU 12 HA 0.00 0.03 0.49 -0.75 4.35 4.12 1u0iA1 LEU 12 HB2 0.00 0.09 0.09 -0.04 1.64 1.77 1u0iA1 LEU 12 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 1u0iA1 LEU 12 HG 0.00 -0.04 0.05 -0.04 1.64 1.60 1u0iA1 LEU 12 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1u0iA1 LEU 12 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1u0iA1 GLU 13 H 0.00 0.37 -0.47 -0.55 8.60 7.96 1u0iA1 GLU 13 HA 0.00 0.04 0.48 -0.75 4.29 4.06 1u0iA1 GLU 13 HB2 0.00 0.18 0.12 -0.04 2.09 2.35 1u0iA1 GLU 13 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1u0iA1 GLU 13 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1u0iA1 GLU 13 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1u0iA1 LYS 14 H 0.00 0.55 -0.13 -0.55 8.42 8.28 1u0iA1 LYS 14 HA 0.00 0.05 0.55 -0.75 4.32 4.17 1u0iA1 LYS 14 HB2 0.00 0.22 0.22 -0.04 1.87 2.27 1u0iA1 LYS 14 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1u0iA1 LYS 14 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 1u0iA1 LYS 14 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1u0iA1 LYS 14 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1u0iA1 LYS 14 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1u0iA1 LYS 14 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1u0iA1 LYS 14 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1u0iA1 GLU 15 H 0.00 0.41 -0.18 -0.55 8.60 8.28 1u0iA1 GLU 15 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1u0iA1 GLU 15 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1u0iA1 GLU 15 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1u0iA1 GLU 15 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1u0iA1 GLU 15 HG3 0.00 0.09 -0.02 -0.04 2.34 2.37 1u0iA1 ILE 16 H 0.00 0.45 -0.28 -0.55 8.25 7.87 1u0iA1 ILE 16 HA 0.00 0.02 0.41 -0.75 4.18 3.85 1u0iA1 ILE 16 HB 0.00 0.13 0.17 -0.04 1.89 2.15 1u0iA1 ILE 16 HG12 0.00 -0.02 0.03 -0.04 1.49 1.45 1u0iA1 ILE 16 HG13 0.00 -0.03 0.11 -0.04 1.21 1.25 1u0iA1 ILE 16 HG23 0.00 -0.02 0.02 -0.04 0.93 0.90 1u0iA1 ILE 16 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1u0iA1 ALA 17 H 0.00 0.29 -0.73 -0.55 8.40 7.42 1u0iA1 ALA 17 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1u0iA1 ALA 17 HB3 0.00 0.02 0.13 -0.04 1.41 1.51 1u0iA1 ALA 18 H 0.00 0.54 -0.39 -0.55 8.40 8.01 1u0iA1 ALA 18 HA 0.00 0.05 0.46 -0.75 4.34 4.09 1u0iA1 ALA 18 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1u0iA1 LEU 19 H 0.00 0.28 -0.35 -0.55 8.37 7.75 1u0iA1 LEU 19 HA 0.00 0.01 0.32 -0.75 4.35 3.92 1u0iA1 LEU 19 HB2 0.00 -0.08 0.10 -0.04 1.64 1.62 1u0iA1 LEU 19 HB3 0.00 0.13 0.22 -0.04 1.64 1.95 1u0iA1 LEU 19 HG 0.00 0.01 -0.22 -0.04 1.64 1.39 1u0iA1 LEU 19 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1u0iA1 LEU 19 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1u0iA1 GLU 20 H 0.00 0.19 -0.44 -0.55 8.60 7.80 1u0iA1 GLU 20 HA 0.00 0.07 0.56 -0.75 4.29 4.16 1u0iA1 GLU 20 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 1u0iA1 GLU 20 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 1u0iA1 GLU 20 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1u0iA1 GLU 20 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 1u0iA1 LYS 21 H 0.00 0.39 -0.00 -0.55 8.42 8.25 1u0iA1 LYS 21 HA 0.00 0.05 0.28 -0.75 4.32 3.90 1u0iA1 LYS 21 HB2 0.00 0.09 0.12 -0.04 1.87 2.04 1u0iA1 LYS 21 HB3 0.00 -0.01 0.09 -0.04 1.79 1.82 1u0iA1 LYS 21 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 1u0iA1 LYS 21 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1u0iA1 LYS 21 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1u0iA1 LYS 21 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1u0iA1 LYS 21 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1u0iA1 LYS 21 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94