============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 5 1.000 1.703 -4.745 9.355 -99.200 -91.000 PHE 13 1.000 -5.514 1.592 6.131 -99.200 -91.000 HIS 15 0.900 -10.207 -3.501 -3.248 -99.200 -91.000 PHE 20 1.000 -17.096 -1.990 4.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA8 LYS 1 HA 0.01 -0.05 0.14 -0.75 4.32 3.66 1d9pA8 LYS 1 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 1d9pA8 LYS 1 HB3 0.05 -0.10 0.15 -0.04 1.79 1.85 1d9pA8 LYS 1 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 1d9pA8 LYS 1 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1d9pA8 LYS 1 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 1d9pA8 LYS 1 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1d9pA8 LYS 1 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1d9pA8 LYS 1 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1d9pA8 LEU 2 H 0.03 0.12 0.07 -0.55 8.37 8.04 1d9pA8 LEU 2 HA 0.05 0.04 0.34 -0.75 4.35 4.02 1d9pA8 LEU 2 HB2 0.15 0.13 -0.40 -0.04 1.64 1.48 1d9pA8 LEU 2 HB3 0.14 -0.20 0.14 -0.04 1.64 1.69 1d9pA8 LEU 2 HG 0.05 0.05 0.06 -0.04 1.64 1.75 1d9pA8 LEU 2 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 1d9pA8 LEU 2 HD23 0.11 0.01 -0.01 -0.04 0.89 0.95 1d9pA8 LYS 3 H 0.07 0.08 0.18 -0.55 8.42 8.20 1d9pA8 LYS 3 HA 0.05 0.27 0.89 -0.75 4.32 4.77 1d9pA8 LYS 3 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1d9pA8 LYS 3 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 1d9pA8 LYS 3 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 1d9pA8 LYS 3 HG3 0.03 0.07 -0.50 -0.04 1.46 1.02 1d9pA8 LYS 3 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1d9pA8 LYS 3 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 1d9pA8 LYS 3 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.83 1d9pA8 LYS 3 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1d9pA8 LEU 4 H 0.11 0.08 0.03 -0.55 8.37 8.05 1d9pA8 LEU 4 HA -0.02 0.24 0.87 -0.75 4.35 4.68 1d9pA8 LEU 4 HB2 -0.10 0.04 0.20 -0.04 1.64 1.74 1d9pA8 LEU 4 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 1d9pA8 LEU 4 HG 0.14 -0.02 -0.05 -0.04 1.64 1.66 1d9pA8 LEU 4 HD13 -0.15 0.02 0.06 -0.04 0.93 0.82 1d9pA8 LEU 4 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1d9pA8 PHE 5 H 0.13 0.05 -0.09 -0.55 8.34 7.87 1d9pA8 PHE 5 HA 0.02 0.15 0.72 -0.75 4.62 4.76 1d9pA8 PHE 5 HB2 0.02 -0.04 -0.23 -0.04 3.15 2.86 1d9pA8 PHE 5 HB3 0.04 0.07 -0.11 -0.04 3.06 3.01 1d9pA8 PHE 5 HD2 0.02 -0.11 -0.05 -0.04 7.28 7.10 1d9pA8 PHE 5 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1d9pA8 PHE 5 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1d9pA8 LYS 6 H 0.14 0.07 0.07 -0.55 8.42 8.14 1d9pA8 LYS 6 HA 0.11 0.09 0.30 -0.75 4.32 4.06 1d9pA8 LYS 6 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 1d9pA8 LYS 6 HB3 0.07 0.13 0.12 -0.04 1.79 2.07 1d9pA8 LYS 6 HG2 0.05 -0.19 -0.05 -0.04 1.46 1.23 1d9pA8 LYS 6 HG3 0.04 0.06 -0.37 -0.04 1.46 1.15 1d9pA8 LYS 6 HD2 0.04 0.07 0.01 -0.04 1.69 1.77 1d9pA8 LYS 6 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 1d9pA8 LYS 6 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1d9pA8 LYS 6 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1d9pA8 LYS 7 H 0.05 -0.09 -0.81 -0.55 8.42 7.02 1d9pA8 LYS 7 HA 0.03 0.16 0.43 -0.75 4.32 4.19 1d9pA8 LYS 7 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.76 1d9pA8 LYS 7 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 1d9pA8 LYS 7 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1d9pA8 LYS 7 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1d9pA8 LYS 7 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 1d9pA8 LYS 7 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1d9pA8 LYS 7 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1d9pA8 LYS 7 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1d9pA8 ILE 8 H 0.01 0.10 0.01 -0.55 8.25 7.83 1d9pA8 ILE 8 HA 0.04 0.13 0.39 -0.75 4.18 3.99 1d9pA8 ILE 8 HB 0.01 0.03 0.06 -0.04 1.89 1.94 1d9pA8 ILE 8 HG12 -0.02 -0.11 0.04 -0.04 1.49 1.36 1d9pA8 ILE 8 HG13 -0.05 0.05 0.03 -0.04 1.21 1.20 1d9pA8 ILE 8 HG23 0.04 0.00 0.02 -0.04 0.93 0.95 1d9pA8 ILE 8 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1d9pA8 GLY 9 H 0.16 0.46 -0.27 -0.55 8.43 8.23 1d9pA8 GLY 9 HA2 0.22 -0.04 0.41 -0.51 4.01 4.08 1d9pA8 GLY 9 HA3 0.24 0.11 0.23 -0.51 4.01 4.08 1d9pA8 ILE 10 H 0.10 0.36 -0.69 -0.55 8.25 7.47 1d9pA8 ILE 10 HA 0.08 0.06 0.55 -0.75 4.18 4.11 1d9pA8 ILE 10 HB 0.05 0.13 0.18 -0.04 1.89 2.21 1d9pA8 ILE 10 HG12 0.08 -0.13 -0.04 -0.04 1.49 1.36 1d9pA8 ILE 10 HG13 0.04 0.09 0.16 -0.04 1.21 1.47 1d9pA8 ILE 10 HG23 0.03 -0.02 0.12 -0.04 0.93 1.02 1d9pA8 ILE 10 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1d9pA8 GLY 11 H 0.13 0.15 -0.56 -0.55 8.43 7.61 1d9pA8 GLY 11 HA2 0.07 0.13 0.60 -0.51 4.01 4.30 1d9pA8 GLY 11 HA3 0.07 0.09 0.26 -0.51 4.01 3.92 1d9pA8 LYS 12 H 0.11 0.35 0.16 -0.55 8.42 8.48 1d9pA8 LYS 12 HA 0.12 0.11 0.52 -0.75 4.32 4.32 1d9pA8 LYS 12 HB2 0.07 0.06 0.14 -0.04 1.87 2.10 1d9pA8 LYS 12 HB3 0.05 0.02 0.10 -0.04 1.79 1.91 1d9pA8 LYS 12 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 1d9pA8 LYS 12 HG3 0.04 0.00 0.09 -0.04 1.46 1.55 1d9pA8 LYS 12 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1d9pA8 LYS 12 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1d9pA8 LYS 12 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1d9pA8 LYS 12 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1d9pA8 PHE 13 H 0.23 0.17 -0.00 -0.55 8.34 8.18 1d9pA8 PHE 13 HA 0.04 0.08 0.40 -0.75 4.62 4.39 1d9pA8 PHE 13 HB2 0.03 0.11 0.21 -0.04 3.15 3.46 1d9pA8 PHE 13 HB3 0.03 0.04 -0.02 -0.04 3.06 3.07 1d9pA8 PHE 13 HD2 0.01 -0.00 0.04 -0.04 7.28 7.28 1d9pA8 PHE 13 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 1d9pA8 PHE 13 HZ -0.03 0.01 -0.02 -0.04 7.32 7.25 1d9pA8 LEU 14 H 0.21 0.07 -0.35 -0.55 8.37 7.75 1d9pA8 LEU 14 HA 0.12 0.07 0.33 -0.75 4.35 4.11 1d9pA8 LEU 14 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.64 1d9pA8 LEU 14 HB3 0.06 0.06 -0.09 -0.04 1.64 1.63 1d9pA8 LEU 14 HG 0.04 -0.00 0.02 -0.04 1.64 1.66 1d9pA8 LEU 14 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1d9pA8 LEU 14 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1d9pA8 HIS 15 H 0.21 0.29 -0.31 -0.55 8.41 8.05 1d9pA8 HIS 15 HA 0.05 0.06 0.42 -0.75 4.63 4.41 1d9pA8 HIS 15 HB2 0.05 0.12 0.17 -0.04 3.26 3.57 1d9pA8 HIS 15 HB3 0.06 0.01 0.15 -0.04 3.20 3.37 1d9pA8 HIS 15 HD2 0.03 -0.01 -0.00 -0.04 6.97 6.94 1d9pA8 HIS 15 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1d9pA8 SER 16 H 0.16 0.46 -0.03 -0.55 8.46 8.50 1d9pA8 SER 16 HA 0.10 0.03 0.27 -0.75 4.49 4.13 1d9pA8 SER 16 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 1d9pA8 SER 16 HB3 0.02 -0.02 0.10 -0.04 3.93 3.98 1d9pA8 ALA 17 H 0.19 0.20 -1.09 -0.55 8.40 7.16 1d9pA8 ALA 17 HA 0.16 0.02 0.54 -0.75 4.34 4.31 1d9pA8 ALA 17 HB3 0.13 0.04 0.08 -0.04 1.41 1.61 1d9pA8 LYS 18 H 0.15 0.46 0.05 -0.55 8.42 8.52 1d9pA8 LYS 18 HA 0.06 0.08 0.58 -0.75 4.32 4.29 1d9pA8 LYS 18 HB2 0.11 0.10 0.21 -0.04 1.87 2.25 1d9pA8 LYS 18 HB3 0.09 -0.02 0.06 -0.04 1.79 1.89 1d9pA8 LYS 18 HG2 0.04 -0.01 0.03 -0.04 1.46 1.49 1d9pA8 LYS 18 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1d9pA8 LYS 18 HD2 0.02 -0.04 0.05 -0.04 1.69 1.69 1d9pA8 LYS 18 HD3 0.04 0.02 0.16 -0.04 1.68 1.86 1d9pA8 LYS 18 HE2 0.02 0.01 0.07 -0.04 2.99 3.05 1d9pA8 LYS 18 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1d9pA8 LYS 19 H 0.11 0.14 -0.63 -0.55 8.42 7.48 1d9pA8 LYS 19 HA -0.05 0.18 0.82 -0.75 4.32 4.51 1d9pA8 LYS 19 HB2 -0.12 -0.04 0.07 -0.04 1.87 1.73 1d9pA8 LYS 19 HB3 0.02 -0.01 -0.16 -0.04 1.79 1.60 1d9pA8 LYS 19 HG2 -0.13 -0.10 -0.31 -0.04 1.46 0.88 1d9pA8 LYS 19 HG3 0.09 0.03 -0.02 -0.04 1.46 1.52 1d9pA8 LYS 19 HD2 0.36 -0.01 -0.15 -0.04 1.69 1.85 1d9pA8 LYS 19 HD3 -0.08 0.03 -0.37 -0.04 1.68 1.22 1d9pA8 LYS 19 HE2 -0.15 -0.03 -0.11 -0.04 2.99 2.66 1d9pA8 LYS 19 HE3 0.18 -0.03 -0.06 -0.04 2.99 3.04 1d9pA8 PHE 20 H 0.13 0.14 -0.29 -0.55 8.34 7.77 1d9pA8 PHE 20 HA 0.01 0.09 0.43 -0.75 4.62 4.39 1d9pA8 PHE 20 HB2 -0.01 -0.00 -0.20 -0.04 3.15 2.90 1d9pA8 PHE 20 HB3 0.01 -0.04 0.09 -0.04 3.06 3.07 1d9pA8 PHE 20 HD2 -0.02 -0.05 -0.00 -0.04 7.28 7.17 1d9pA8 PHE 20 HE2 -0.02 -0.05 0.02 -0.04 7.38 7.29 1d9pA8 PHE 20 HZ -0.02 -0.04 0.02 -0.04 7.32 7.24