============================================================================= 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 0.015 -14.454 -3.045 -99.200 -91.000 PHE 13 1.000 -8.484 -3.614 -4.474 -99.200 -91.000 HIS 15 0.900 -2.778 3.619 1.848 -99.200 -91.000 PHE 20 1.000 -13.482 7.577 -4.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA14 LYS 1 HA 0.01 -0.04 0.13 -0.75 4.32 3.67 1d9oA14 LYS 1 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1d9oA14 LYS 1 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 1d9oA14 LYS 1 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1d9oA14 LYS 1 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1d9oA14 LYS 1 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1d9oA14 LYS 1 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1d9oA14 LYS 1 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 1d9oA14 LYS 1 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1d9oA14 ALA 2 H 0.02 0.19 -0.02 -0.55 8.40 8.04 1d9oA14 ALA 2 HA -0.05 0.06 0.58 -0.75 4.34 4.16 1d9oA14 ALA 2 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1d9oA14 LYS 3 H -0.07 0.21 -0.03 -0.55 8.42 7.98 1d9oA14 LYS 3 HA 0.01 0.12 0.79 -0.75 4.32 4.49 1d9oA14 LYS 3 HB2 -0.00 -0.04 -0.10 -0.04 1.87 1.69 1d9oA14 LYS 3 HB3 -0.00 0.04 0.23 -0.04 1.79 2.02 1d9oA14 LYS 3 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 1d9oA14 LYS 3 HG3 0.04 0.11 -0.02 -0.04 1.46 1.55 1d9oA14 LYS 3 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1d9oA14 LYS 3 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1d9oA14 LYS 3 HE2 0.05 -0.00 0.02 -0.04 2.99 3.01 1d9oA14 LYS 3 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1d9oA14 LEU 4 H -0.27 0.07 0.01 -0.55 8.37 7.64 1d9oA14 LEU 4 HA -0.07 0.26 0.89 -0.75 4.35 4.67 1d9oA14 LEU 4 HB2 -0.13 0.05 0.13 -0.04 1.64 1.66 1d9oA14 LEU 4 HB3 -0.16 -0.05 -0.12 -0.04 1.64 1.26 1d9oA14 LEU 4 HG -0.71 -0.03 -0.22 -0.04 1.64 0.64 1d9oA14 LEU 4 HD13 -0.20 0.01 -0.05 -0.04 0.93 0.65 1d9oA14 LEU 4 HD23 -0.31 0.00 -0.03 -0.04 0.89 0.50 1d9oA14 PHE 5 H -0.06 -0.09 0.03 -0.55 8.34 7.67 1d9oA14 PHE 5 HA -0.00 0.15 0.46 -0.75 4.62 4.48 1d9oA14 PHE 5 HB2 -0.00 -0.00 0.09 -0.04 3.15 3.19 1d9oA14 PHE 5 HB3 -0.01 -0.16 0.16 -0.04 3.06 3.01 1d9oA14 PHE 5 HD2 -0.01 0.04 0.01 -0.04 7.28 7.29 1d9oA14 PHE 5 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.36 1d9oA14 PHE 5 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 1d9oA14 LYS 6 H 0.19 0.10 0.05 -0.55 8.42 8.20 1d9oA14 LYS 6 HA 0.06 0.27 0.81 -0.75 4.32 4.71 1d9oA14 LYS 6 HB2 0.08 0.00 -0.07 -0.04 1.87 1.84 1d9oA14 LYS 6 HB3 0.04 -0.03 0.19 -0.04 1.79 1.95 1d9oA14 LYS 6 HG2 0.03 -0.01 0.09 -0.04 1.46 1.52 1d9oA14 LYS 6 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 1d9oA14 LYS 6 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 1d9oA14 LYS 6 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1d9oA14 LYS 6 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1d9oA14 LYS 6 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96 1d9oA14 LYS 7 H 0.09 0.17 -0.12 -0.55 8.42 8.00 1d9oA14 LYS 7 HA 0.00 0.26 0.88 -0.75 4.32 4.71 1d9oA14 LYS 7 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 1d9oA14 LYS 7 HB3 -0.02 -0.20 0.11 -0.04 1.79 1.64 1d9oA14 LYS 7 HG2 -0.04 0.06 0.04 -0.04 1.46 1.49 1d9oA14 LYS 7 HG3 -0.03 0.00 -0.45 -0.04 1.46 0.94 1d9oA14 LYS 7 HD2 -0.16 0.04 -0.04 -0.04 1.69 1.49 1d9oA14 LYS 7 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.46 1d9oA14 LYS 7 HE2 -0.07 -0.00 0.03 -0.04 2.99 2.90 1d9oA14 LYS 7 HE3 -0.10 0.06 -0.00 -0.04 2.99 2.90 1d9oA14 ILE 8 H -0.00 0.07 0.22 -0.55 8.25 7.99 1d9oA14 ILE 8 HA 0.02 0.27 0.89 -0.75 4.18 4.60 1d9oA14 ILE 8 HB 0.00 0.02 0.01 -0.04 1.89 1.88 1d9oA14 ILE 8 HG12 0.01 0.16 -0.45 -0.04 1.49 1.17 1d9oA14 ILE 8 HG13 0.00 -0.07 -0.21 -0.04 1.21 0.90 1d9oA14 ILE 8 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 1d9oA14 ILE 8 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1d9oA14 GLY 9 H -0.01 0.00 0.20 -0.55 8.43 8.07 1d9oA14 GLY 9 HA2 0.01 0.19 0.60 -0.51 4.01 4.29 1d9oA14 GLY 9 HA3 -0.03 0.11 0.35 -0.51 4.01 3.94 1d9oA14 ILE 10 H -0.00 0.02 -0.28 -0.55 8.25 7.43 1d9oA14 ILE 10 HA -0.06 0.17 0.52 -0.75 4.18 4.06 1d9oA14 ILE 10 HB 0.04 0.00 -0.07 -0.04 1.89 1.82 1d9oA14 ILE 10 HG12 -0.12 0.09 -0.05 -0.04 1.49 1.37 1d9oA14 ILE 10 HG13 -0.06 -0.16 -0.03 -0.04 1.21 0.92 1d9oA14 ILE 10 HG23 0.05 0.03 0.07 -0.04 0.93 1.05 1d9oA14 ILE 10 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.77 1d9oA14 GLY 11 H 0.05 0.14 -0.62 -0.55 8.43 7.45 1d9oA14 GLY 11 HA2 0.09 0.22 0.77 -0.51 4.01 4.57 1d9oA14 GLY 11 HA3 0.05 0.10 0.25 -0.51 4.01 3.91 1d9oA14 LYS 12 H 0.07 0.17 -0.14 -0.55 8.42 7.97 1d9oA14 LYS 12 HA 0.05 0.13 0.57 -0.75 4.32 4.31 1d9oA14 LYS 12 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 1d9oA14 LYS 12 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1d9oA14 LYS 12 HG2 0.04 -0.04 0.11 -0.04 1.46 1.54 1d9oA14 LYS 12 HG3 0.13 0.12 -0.19 -0.04 1.46 1.48 1d9oA14 LYS 12 HD2 0.12 -0.02 -0.08 -0.04 1.69 1.67 1d9oA14 LYS 12 HD3 0.05 -0.00 0.04 -0.04 1.68 1.72 1d9oA14 LYS 12 HE2 0.07 0.04 0.01 -0.04 2.99 3.06 1d9oA14 LYS 12 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 1d9oA14 PHE 13 H 0.24 0.10 -0.81 -0.55 8.34 7.32 1d9oA14 PHE 13 HA 0.03 0.14 0.50 -0.75 4.62 4.54 1d9oA14 PHE 13 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 1d9oA14 PHE 13 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1d9oA14 PHE 13 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1d9oA14 PHE 13 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1d9oA14 PHE 13 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 1d9oA14 LEU 14 H 0.21 0.23 -0.03 -0.55 8.37 8.24 1d9oA14 LEU 14 HA -0.06 0.06 0.32 -0.75 4.35 3.93 1d9oA14 LEU 14 HB2 0.11 0.03 0.12 -0.04 1.64 1.85 1d9oA14 LEU 14 HB3 0.05 0.05 -0.01 -0.04 1.64 1.68 1d9oA14 LEU 14 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 1d9oA14 LEU 14 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 1d9oA14 LEU 14 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 1d9oA14 HIS 15 H 0.17 0.02 -1.04 -0.55 8.41 7.01 1d9oA14 HIS 15 HA 0.01 0.11 0.43 -0.75 4.63 4.43 1d9oA14 HIS 15 HB2 0.04 0.09 0.05 -0.04 3.26 3.40 1d9oA14 HIS 15 HB3 0.03 0.01 0.10 -0.04 3.20 3.30 1d9oA14 HIS 15 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 1d9oA14 HIS 15 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1d9oA14 SER 16 H 0.15 0.39 0.01 -0.55 8.46 8.46 1d9oA14 SER 16 HA 0.09 0.03 0.46 -0.75 4.49 4.31 1d9oA14 SER 16 HB2 0.04 -0.03 0.15 -0.04 3.95 4.08 1d9oA14 SER 16 HB3 0.10 -0.02 0.15 -0.04 3.93 4.12 1d9oA14 ALA 17 H -0.06 0.17 -0.96 -0.55 8.40 7.00 1d9oA14 ALA 17 HA -0.17 0.06 0.48 -0.75 4.34 3.96 1d9oA14 ALA 17 HB3 -0.27 0.02 -0.03 -0.04 1.41 1.08 1d9oA14 LYS 18 H -0.06 0.39 -0.06 -0.55 8.42 8.14 1d9oA14 LYS 18 HA -0.03 0.11 0.56 -0.75 4.32 4.22 1d9oA14 LYS 18 HB2 -0.05 0.09 0.17 -0.04 1.87 2.03 1d9oA14 LYS 18 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 1d9oA14 LYS 18 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.39 1d9oA14 LYS 18 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.39 1d9oA14 LYS 18 HD2 -0.03 0.06 0.16 -0.04 1.69 1.83 1d9oA14 LYS 18 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.62 1d9oA14 LYS 18 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1d9oA14 LYS 18 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d9oA14 LYS 19 H -0.02 0.10 -0.43 -0.55 8.42 7.52 1d9oA14 LYS 19 HA -0.03 0.08 0.52 -0.75 4.32 4.14 1d9oA14 LYS 19 HB2 -0.03 0.31 0.16 -0.04 1.87 2.27 1d9oA14 LYS 19 HB3 0.07 -0.07 0.07 -0.04 1.79 1.82 1d9oA14 LYS 19 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1d9oA14 LYS 19 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.35 1d9oA14 LYS 19 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.63 1d9oA14 LYS 19 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.65 1d9oA14 LYS 19 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 1d9oA14 LYS 19 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1d9oA14 PHE 20 H 0.16 0.24 -0.18 -0.55 8.34 8.01 1d9oA14 PHE 20 HA -0.02 0.05 0.24 -0.75 4.62 4.14 1d9oA14 PHE 20 HB2 -0.02 -0.04 0.12 -0.04 3.15 3.17 1d9oA14 PHE 20 HB3 -0.04 0.13 0.11 -0.04 3.06 3.22 1d9oA14 PHE 20 HD2 -0.01 0.01 0.02 -0.04 7.28 7.25 1d9oA14 PHE 20 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 1d9oA14 PHE 20 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26