============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 1 0.900 -16.827 -0.275 -3.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ho7A1 HIS 1 HA 0.00 -0.02 0.22 -0.75 4.63 4.08 1ho7A1 HIS 1 HB2 0.00 -0.01 0.02 -0.04 3.26 3.23 1ho7A1 HIS 1 HB3 0.00 -0.06 0.04 -0.04 3.20 3.13 1ho7A1 HIS 1 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1ho7A1 HIS 1 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 1ho7A1 SER 2 H 0.08 0.18 0.10 -0.55 8.46 8.28 1ho7A1 SER 2 HA 0.03 0.10 0.29 -0.75 4.49 4.15 1ho7A1 SER 2 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1ho7A1 SER 2 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 1ho7A1 LYS 3 H 0.07 0.12 -0.37 -0.55 8.42 7.68 1ho7A1 LYS 3 HA 0.02 0.05 0.08 -0.75 4.32 3.72 1ho7A1 LYS 3 HB2 0.03 0.05 -0.02 -0.04 1.87 1.89 1ho7A1 LYS 3 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1ho7A1 LYS 3 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1ho7A1 LYS 3 HG3 0.03 -0.07 0.01 -0.04 1.46 1.38 1ho7A1 LYS 3 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1ho7A1 LYS 3 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1ho7A1 LYS 3 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 1ho7A1 LYS 3 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1ho7A1 GLY 4 H 0.03 0.20 -0.64 -0.55 8.43 7.48 1ho7A1 GLY 4 HA2 0.01 0.17 0.82 -0.51 4.01 4.51 1ho7A1 GLY 4 HA3 0.02 0.06 0.37 -0.51 4.01 3.95 1ho7A1 LEU 5 H 0.01 0.24 0.13 -0.55 8.37 8.21 1ho7A1 LEU 5 HA 0.01 -0.19 0.35 -0.75 4.35 3.76 1ho7A1 LEU 5 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1ho7A1 LEU 5 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 1ho7A1 LEU 5 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 1ho7A1 LEU 5 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1ho7A1 LEU 5 HD23 0.01 0.01 0.09 -0.04 0.89 0.96 1ho7A1 GLN 6 H 0.01 0.74 -0.10 -0.55 8.47 8.57 1ho7A1 GLN 6 HA 0.01 0.06 0.44 -0.75 4.36 4.11 1ho7A1 GLN 6 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1ho7A1 GLN 6 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 1ho7A1 GLN 6 HG2 0.01 0.01 -0.27 -0.04 2.40 2.11 1ho7A1 GLN 6 HG3 0.01 0.05 -0.32 -0.04 2.39 2.09 1ho7A1 GLN 6 HE21 0.01 0.04 -0.08 -0.04 6.97 6.89 1ho7A1 GLN 6 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1ho7A1 ILE 7 H 0.01 0.33 -0.48 -0.55 8.25 7.56 1ho7A1 ILE 7 HA 0.00 0.13 0.80 -0.75 4.18 4.36 1ho7A1 ILE 7 HB 0.01 0.14 0.14 -0.04 1.89 2.14 1ho7A1 ILE 7 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 1ho7A1 ILE 7 HG13 0.01 -0.07 -0.14 -0.04 1.21 0.97 1ho7A1 ILE 7 HG23 0.00 -0.02 0.01 -0.04 0.93 0.89 1ho7A1 ILE 7 HD13 0.00 -0.00 0.05 -0.04 0.88 0.90 1ho7A1 LEU 8 H 0.01 0.45 0.13 -0.55 8.37 8.41 1ho7A1 LEU 8 HA 0.00 0.16 0.72 -0.75 4.35 4.48 1ho7A1 LEU 8 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1ho7A1 LEU 8 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 1ho7A1 LEU 8 HG 0.00 0.03 0.02 -0.04 1.64 1.66 1ho7A1 LEU 8 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1ho7A1 LEU 8 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1ho7A1 GLY 9 H 0.00 0.06 0.16 -0.55 8.43 8.11 1ho7A1 GLY 9 HA2 0.00 0.03 0.13 -0.51 4.01 3.66 1ho7A1 GLY 9 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1ho7A1 ARG 10 H 0.00 0.34 -0.63 -0.55 8.46 7.63 1ho7A1 ARG 10 HA 0.00 0.14 0.89 -0.75 4.34 4.62 1ho7A1 ARG 10 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1ho7A1 ARG 10 HB3 0.00 0.18 0.01 -0.04 1.80 1.96 1ho7A1 ARG 10 HG2 0.00 -0.05 -0.21 -0.04 1.67 1.37 1ho7A1 ARG 10 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1ho7A1 ARG 10 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 1ho7A1 ARG 10 HD3 0.00 0.12 0.07 -0.04 3.22 3.37 1ho7A1 THR 11 H 0.00 0.34 -0.10 -0.55 8.28 7.97 1ho7A1 THR 11 HA 0.00 0.01 0.41 -0.75 4.39 4.06 1ho7A1 THR 11 HB 0.00 0.07 0.23 -0.04 4.32 4.58 1ho7A1 THR 11 HG23 0.00 -0.03 0.05 -0.04 1.22 1.20 1ho7A1 LEU 12 H 0.00 0.82 -0.07 -0.55 8.37 8.58 1ho7A1 LEU 12 HA 0.00 0.05 0.29 -0.75 4.35 3.93 1ho7A1 LEU 12 HB2 0.00 -0.01 -0.26 -0.04 1.64 1.33 1ho7A1 LEU 12 HB3 0.00 0.01 -0.02 -0.04 1.64 1.60 1ho7A1 LEU 12 HG 0.00 0.02 0.00 -0.04 1.64 1.62 1ho7A1 LEU 12 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1ho7A1 LEU 12 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1ho7A1 LYS 13 H 0.00 0.35 -0.91 -0.55 8.42 7.31 1ho7A1 LYS 13 HA 0.00 0.07 0.46 -0.75 4.32 4.10 1ho7A1 LYS 13 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1ho7A1 LYS 13 HB3 0.00 0.19 0.11 -0.04 1.79 2.05 1ho7A1 LYS 13 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 1ho7A1 LYS 13 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 1ho7A1 LYS 13 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 1ho7A1 LYS 13 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 1ho7A1 LYS 13 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1ho7A1 LYS 13 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1ho7A1 ALA 14 H 0.00 0.44 -0.02 -0.55 8.40 8.27 1ho7A1 ALA 14 HA 0.00 0.07 0.47 -0.75 4.34 4.13 1ho7A1 ALA 14 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1ho7A1 SER 15 H 0.00 0.66 -0.13 -0.55 8.46 8.45 1ho7A1 SER 15 HA 0.00 0.00 0.33 -0.75 4.49 4.07 1ho7A1 SER 15 HB2 0.00 0.09 0.08 -0.04 3.95 4.09 1ho7A1 SER 15 HB3 0.00 0.11 0.09 -0.04 3.93 4.09 1ho7A1 MET 16 H 0.00 0.35 -0.39 -0.55 8.47 7.88 1ho7A1 MET 16 HA 0.00 -0.01 0.41 -0.75 4.52 4.17 1ho7A1 MET 16 HB2 0.00 0.06 0.22 -0.04 2.15 2.39 1ho7A1 MET 16 HB3 0.00 -0.05 0.15 -0.04 2.03 2.09 1ho7A1 MET 16 HG2 0.00 -0.05 0.06 -0.04 2.63 2.59 1ho7A1 MET 16 HG3 0.00 0.09 0.09 -0.04 2.56 2.70 1ho7A1 MET 16 HE3 0.00 -0.02 -0.12 -0.04 2.10 1.92 1ho7A1 ARG 17 H 0.00 0.32 -0.68 -0.55 8.46 7.54 1ho7A1 ARG 17 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1ho7A1 ARG 17 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.80 1ho7A1 ARG 17 HB3 0.00 0.03 0.12 -0.04 1.80 1.91 1ho7A1 ARG 17 HG2 0.00 -0.00 0.16 -0.04 1.67 1.78 1ho7A1 ARG 17 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 1ho7A1 ARG 17 HD2 0.00 -0.07 0.00 -0.04 3.22 3.11 1ho7A1 ARG 17 HD3 0.00 0.08 -0.07 -0.04 3.22 3.19 1ho7A1 GLU 18 H 0.00 0.26 0.04 -0.55 8.60 8.35 1ho7A1 GLU 18 HA 0.00 0.07 0.74 -0.75 4.29 4.34 1ho7A1 GLU 18 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1ho7A1 GLU 18 HB3 0.00 -0.08 -0.04 -0.04 1.99 1.83 1ho7A1 GLU 18 HG2 0.00 -0.04 -0.22 -0.04 2.34 2.04 1ho7A1 GLU 18 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.17 1ho7A1 LEU 19 H 0.00 0.48 0.21 -0.55 8.37 8.51 1ho7A1 LEU 19 HA 0.00 0.00 0.39 -0.75 4.35 3.99 1ho7A1 LEU 19 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1ho7A1 LEU 19 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1ho7A1 LEU 19 HG 0.00 0.02 0.07 -0.04 1.64 1.70 1ho7A1 LEU 19 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1ho7A1 LEU 19 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1ho7A1 GLY 20 H 0.00 0.40 0.08 -0.55 8.43 8.36 1ho7A1 GLY 20 HA2 0.00 0.10 0.22 -0.51 4.01 3.82 1ho7A1 GLY 20 HA3 0.00 0.11 0.17 -0.51 4.01 3.79