============================================================================= 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 ============================================================================= 3i8iJ1 MET 1 HA 0.00 0.04 0.12 -0.75 4.52 3.92 3i8iJ1 MET 1 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 3i8iJ1 MET 1 HB3 0.00 0.07 0.07 -0.04 2.03 2.13 3i8iJ1 MET 1 HG2 0.00 0.11 0.06 -0.04 2.63 2.76 3i8iJ1 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 3i8iJ1 MET 1 HE3 0.00 0.04 0.04 -0.04 2.10 2.15 3i8iJ1 ALA 2 H 0.00 0.10 0.06 -0.55 8.40 8.02 3i8iJ1 ALA 2 HA 0.00 0.13 0.53 -0.75 4.34 4.25 3i8iJ1 ALA 2 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 3i8iJ1 LEU 3 H 0.00 0.11 -0.02 -0.55 8.37 7.91 3i8iJ1 LEU 3 HA 0.00 0.10 0.43 -0.75 4.35 4.12 3i8iJ1 LEU 3 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 3i8iJ1 LEU 3 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 3i8iJ1 LEU 3 HG 0.00 -0.12 0.15 -0.04 1.64 1.62 3i8iJ1 LEU 3 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 3i8iJ1 LEU 3 HD23 0.00 0.03 0.02 -0.04 0.89 0.89 3i8iJ1 ASP 4 H 0.00 0.10 -0.10 -0.55 8.40 7.85 3i8iJ1 ASP 4 HA 0.00 0.13 0.21 -0.75 4.63 4.22 3i8iJ1 ASP 4 HB2 0.00 -0.05 0.02 -0.04 2.71 2.64 3i8iJ1 ASP 4 HB3 0.00 0.12 -0.15 -0.04 2.70 2.63 3i8iJ1 ILE 5 H 0.00 0.29 -0.60 -0.55 8.25 7.39 3i8iJ1 ILE 5 HA 0.00 0.10 0.62 -0.75 4.18 4.15 3i8iJ1 ILE 5 HB 0.00 0.04 0.12 -0.04 1.89 2.01 3i8iJ1 ILE 5 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 3i8iJ1 ILE 5 HG13 0.00 0.32 0.11 -0.04 1.21 1.60 3i8iJ1 ILE 5 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 3i8iJ1 ILE 5 HD13 0.00 -0.03 0.00 -0.04 0.88 0.81 3i8iJ1 GLU 6 H 0.00 0.59 0.28 -0.55 8.60 8.92 3i8iJ1 GLU 6 HA 0.00 -0.00 0.47 -0.75 4.29 4.00 3i8iJ1 GLU 6 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 3i8iJ1 GLU 6 HB3 0.00 -0.07 0.20 -0.04 1.99 2.07 3i8iJ1 GLU 6 HG2 0.00 -0.10 0.11 -0.04 2.34 2.31 3i8iJ1 GLU 6 HG3 0.00 0.51 0.35 -0.04 2.34 3.16 3i8iJ1 ARG 7 H 0.00 -0.12 -2.29 -0.55 8.46 5.49 3i8iJ1 ARG 7 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3i8iJ1 ARG 7 HB2 0.00 -0.06 -0.89 -0.04 1.90 0.92 3i8iJ1 ARG 7 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 3i8iJ1 ARG 7 HG2 0.00 0.07 -0.04 -0.04 1.67 1.66 3i8iJ1 ARG 7 HG3 0.00 -0.07 -0.15 -0.04 1.67 1.41 3i8iJ1 ARG 7 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3i8iJ1 ARG 7 HD3 0.00 0.05 -0.05 -0.04 3.22 3.17 3i8iJ1 ILE 8 H 0.00 -0.30 0.04 -0.55 8.25 7.44 3i8iJ1 ILE 8 HA 0.00 0.06 0.46 -0.75 4.18 3.94 3i8iJ1 ILE 8 HB 0.00 0.92 -0.02 -0.04 1.89 2.74 3i8iJ1 ILE 8 HG12 0.00 -0.07 0.13 -0.04 1.49 1.51 3i8iJ1 ILE 8 HG13 0.00 -0.06 0.12 -0.04 1.21 1.23 3i8iJ1 ILE 8 HG23 0.00 -0.07 -0.11 -0.04 0.93 0.71 3i8iJ1 ILE 8 HD13 0.00 0.03 0.09 -0.04 0.88 0.96 3i8iJ1 LYS 9 H 0.00 0.95 0.52 -0.55 8.42 9.35 3i8iJ1 LYS 9 HA 0.00 0.10 0.69 -0.75 4.32 4.36 3i8iJ1 LYS 9 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 3i8iJ1 LYS 9 HB3 0.00 -0.05 0.02 -0.04 1.79 1.71 3i8iJ1 LYS 9 HG2 0.00 0.04 0.12 -0.04 1.46 1.57 3i8iJ1 LYS 9 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 3i8iJ1 LYS 9 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3i8iJ1 LYS 9 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3i8iJ1 LYS 9 HE2 0.00 0.02 0.09 -0.04 2.99 3.06 3i8iJ1 LYS 9 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 3i8iJ1 GLU 10 H 0.00 -0.43 -0.04 -0.55 8.60 7.59 3i8iJ1 GLU 10 HA 0.00 0.27 0.94 -0.75 4.29 4.74 3i8iJ1 GLU 10 HB2 0.00 -0.13 0.17 -0.04 2.09 2.10 3i8iJ1 GLU 10 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 3i8iJ1 GLU 10 HG2 0.00 0.16 -0.95 -0.04 2.34 1.51 3i8iJ1 GLU 10 HG3 0.00 -0.24 -0.45 -0.04 2.34 1.60 3i8iJ1 GLU 11 H 0.00 -0.08 -0.39 -0.55 8.60 7.59 3i8iJ1 GLU 11 HA 0.00 0.16 0.55 -0.75 4.29 4.25 3i8iJ1 GLU 11 HB2 0.00 -0.18 -0.28 -0.04 2.09 1.60 3i8iJ1 GLU 11 HB3 0.00 0.08 -0.12 -0.04 1.99 1.91 3i8iJ1 GLU 11 HG2 0.00 0.01 -0.07 -0.04 2.34 2.23 3i8iJ1 GLU 11 HG3 0.00 0.20 0.03 -0.04 2.34 2.53 3i8iJ1 LEU 12 H 0.00 0.45 0.21 -0.55 8.37 8.48 3i8iJ1 LEU 12 HA 0.00 0.06 0.39 -0.75 4.35 4.05 3i8iJ1 LEU 12 HB2 0.00 0.20 0.17 -0.04 1.64 1.97 3i8iJ1 LEU 12 HB3 0.00 -0.14 -0.25 -0.04 1.64 1.21 3i8iJ1 LEU 12 HG 0.00 0.00 -0.10 -0.04 1.64 1.50 3i8iJ1 LEU 12 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3i8iJ1 LEU 12 HD23 0.00 -0.03 -0.20 -0.04 0.89 0.62 3i8iJ1 SER 13 H 0.00 0.08 -0.03 -0.55 8.46 7.96 3i8iJ1 SER 13 HA 0.00 0.00 0.24 -0.75 4.49 3.98 3i8iJ1 SER 13 HB2 0.00 0.22 0.28 -0.04 3.95 4.41 3i8iJ1 SER 13 HB3 0.00 0.14 -0.38 -0.04 3.93 3.65 3i8iJ1 GLN 14 H 0.00 0.01 -0.67 -0.55 8.47 7.26 3i8iJ1 GLN 14 HA 0.00 -0.43 -0.54 -0.75 4.36 2.64 3i8iJ1 GLN 14 HB2 0.00 -0.02 -0.45 -0.04 2.15 1.65 3i8iJ1 GLN 14 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 3i8iJ1 GLN 14 HG2 0.00 1.04 0.18 -0.04 2.40 3.58 3i8iJ1 GLN 14 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.31 3i8iJ1 GLN 14 HE21 0.00 -0.04 0.04 -0.04 6.97 6.93 3i8iJ1 ALA 15 H 0.00 0.09 0.03 -0.55 8.40 7.97 3i8iJ1 ALA 15 HA 0.00 0.06 0.34 -0.75 4.34 3.99 3i8iJ1 ALA 15 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 3i8iJ1 THR 16 H 0.00 0.17 0.15 -0.55 8.28 8.05 3i8iJ1 THR 16 HA 0.00 0.04 0.30 -0.75 4.39 3.97 3i8iJ1 THR 16 HB 0.00 0.03 0.18 -0.04 4.32 4.49 3i8iJ1 THR 16 HG23 0.00 0.13 -0.58 -0.04 1.22 0.74 3i8iJ1 VAL 17 H 0.00 0.19 0.14 -0.55 8.24 8.02 3i8iJ1 VAL 17 HA 0.00 0.05 0.23 -0.75 4.13 3.65 3i8iJ1 VAL 17 HB 0.00 0.49 -0.10 -0.04 2.12 2.46 3i8iJ1 VAL 17 HG13 0.00 -0.10 -0.71 -0.04 0.97 0.13 3i8iJ1 VAL 17 HG23 0.00 -0.22 -0.13 -0.04 0.95 0.56 3i8iJ1 LEU 18 H 0.00 0.02 -0.19 -0.55 8.37 7.65 3i8iJ1 LEU 18 HA 0.00 -0.02 0.33 -0.75 4.35 3.90 3i8iJ1 LEU 18 HB2 0.00 0.37 0.64 -0.04 1.64 2.61 3i8iJ1 LEU 18 HB3 0.00 -0.08 0.19 -0.04 1.64 1.71 3i8iJ1 LEU 18 HG 0.00 0.13 -0.31 -0.04 1.64 1.41 3i8iJ1 LEU 18 HD13 0.00 0.00 0.09 -0.04 0.93 0.98 3i8iJ1 LEU 18 HD23 0.00 -0.05 -0.01 -0.04 0.89 0.79 3i8iJ1 GLU 19 H 0.00 0.37 -0.08 -0.55 8.60 8.34 3i8iJ1 GLU 19 HA 0.00 0.09 0.30 -0.75 4.29 3.92 3i8iJ1 GLU 19 HB2 0.00 -0.10 -0.03 -0.04 2.09 1.92 3i8iJ1 GLU 19 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 3i8iJ1 GLU 19 HG2 0.00 0.18 0.03 -0.04 2.34 2.51 3i8iJ1 GLU 19 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 3i8iJ1 LEU 20 H 0.00 0.01 0.01 -0.55 8.37 7.84 3i8iJ1 LEU 20 HA 0.00 0.10 0.33 -0.75 4.35 4.03 3i8iJ1 LEU 20 HB2 0.00 -0.10 0.02 -0.04 1.64 1.52 3i8iJ1 LEU 20 HB3 0.00 0.09 0.09 -0.04 1.64 1.78 3i8iJ1 LEU 20 HG 0.00 0.09 0.07 -0.04 1.64 1.77 3i8iJ1 LEU 20 HD13 0.00 -0.06 0.12 -0.04 0.93 0.95 3i8iJ1 LEU 20 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 3i8iJ1 LYS 21 H 0.00 3.00 -0.16 -0.55 8.42 10.71 3i8iJ1 LYS 21 HA 0.00 0.07 0.52 -0.75 4.32 4.15 3i8iJ1 LYS 21 HB2 0.00 -0.17 0.22 -0.04 1.87 1.88 3i8iJ1 LYS 21 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 3i8iJ1 LYS 21 HG2 0.00 -0.26 0.07 -0.04 1.46 1.24 3i8iJ1 LYS 21 HG3 0.00 0.07 0.03 -0.04 1.46 1.51 3i8iJ1 LYS 21 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 3i8iJ1 LYS 21 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 3i8iJ1 LYS 21 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 3i8iJ1 LYS 21 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3i8iJ1 GLN 22 H 0.00 0.22 -0.19 -0.55 8.47 7.95 3i8iJ1 GLN 22 HA 0.00 -0.11 0.76 -0.75 4.36 4.26 3i8iJ1 GLN 22 HB2 0.00 -0.00 0.09 -0.04 2.15 2.19 3i8iJ1 GLN 22 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 3i8iJ1 GLN 22 HG2 0.00 0.06 0.08 -0.04 2.40 2.50 3i8iJ1 GLN 22 HG3 0.00 -0.10 0.06 -0.04 2.39 2.31 3i8iJ1 GLN 22 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 3i8iJ1 GLN 22 HE22 0.00 -0.05 0.00 -0.04 7.69 7.61 3i8iJ1 LEU 23 H 0.00 0.29 -1.88 -0.55 8.37 6.23 3i8iJ1 LEU 23 HA 0.00 0.10 0.41 -0.75 4.35 4.10 3i8iJ1 LEU 23 HB2 0.00 0.25 -0.24 -0.04 1.64 1.62 3i8iJ1 LEU 23 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3i8iJ1 LEU 23 HG 0.00 -0.08 -0.07 -0.04 1.64 1.45 3i8iJ1 LEU 23 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 3i8iJ1 LEU 23 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 3i8iJ1 ILE 24 H 0.00 -0.22 -0.05 -0.55 8.25 7.43 3i8iJ1 ILE 24 HA 0.00 0.12 0.62 -0.75 4.18 4.17 3i8iJ1 ILE 24 HB 0.00 0.09 0.47 -0.04 1.89 2.41 3i8iJ1 ILE 24 HG12 0.00 0.11 0.22 -0.04 1.49 1.77 3i8iJ1 ILE 24 HG13 0.00 -0.08 0.08 -0.04 1.21 1.17 3i8iJ1 ILE 24 HG23 0.00 -0.10 0.02 -0.04 0.93 0.81 3i8iJ1 ILE 24 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 3i8iJ1 ASP 25 H 0.00 0.75 0.49 -0.55 8.40 9.09 3i8iJ1 ASP 25 HA 0.00 0.06 0.43 -0.75 4.63 4.37 3i8iJ1 ASP 25 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 3i8iJ1 ASP 25 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 3i8iJ1 ALA 26 H 0.00 -0.15 -0.56 -0.55 8.40 7.15 3i8iJ1 ALA 26 HA 0.00 0.12 0.46 -0.75 4.34 4.16 3i8iJ1 ALA 26 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 3i8iJ1 LEU 27 H 0.00 0.64 -0.68 -0.55 8.37 7.79 3i8iJ1 LEU 27 HA 0.00 0.24 0.67 -0.75 4.35 4.50 3i8iJ1 LEU 27 HB2 0.00 0.26 0.10 -0.04 1.64 1.96 3i8iJ1 LEU 27 HB3 0.00 -0.06 -0.06 -0.04 1.64 1.48 3i8iJ1 LEU 27 HG 0.00 -0.05 -0.28 -0.04 1.64 1.26 3i8iJ1 LEU 27 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3i8iJ1 LEU 27 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 3i8iJ1 LYS 28 H 0.00 0.16 -0.13 -0.55 8.42 7.89 3i8iJ1 LYS 28 HA 0.00 0.09 0.51 -0.75 4.32 4.16 3i8iJ1 LYS 28 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 3i8iJ1 LYS 28 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 3i8iJ1 LYS 28 HG2 0.00 0.01 -0.30 -0.04 1.46 1.12 3i8iJ1 LYS 28 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 3i8iJ1 LYS 28 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3i8iJ1 LYS 28 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3i8iJ1 LYS 28 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3i8iJ1 LYS 28 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3i8iJ1 GLU 29 H 0.00 0.15 0.02 -0.55 8.60 8.23 3i8iJ1 GLU 29 HA 0.00 -0.03 0.38 -0.75 4.29 3.88 3i8iJ1 GLU 29 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 3i8iJ1 GLU 29 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 3i8iJ1 GLU 29 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 3i8iJ1 GLU 29 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 3i8iJ1 ALA 30 H 0.00 0.00 0.26 -0.55 8.40 8.11 3i8iJ1 ALA 30 HA 0.00 0.19 -0.00 -0.75 4.34 3.78 3i8iJ1 ALA 30 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39