============================================================================= 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 9.190 0.956 1.963 -99.200 -91.000 PHE 13 1.000 -8.145 -4.887 -3.239 -99.200 -91.000 HIS 15 0.900 -2.858 3.549 1.582 -99.200 -91.000 PHE 20 1.000 -14.002 9.101 -2.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA12 LYS 1 HA 0.01 -0.12 0.18 -0.75 4.32 3.63 1d9oA12 LYS 1 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1d9oA12 LYS 1 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1d9oA12 LYS 1 HG2 0.00 0.00 -0.05 -0.04 1.46 1.38 1d9oA12 LYS 1 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 1d9oA12 LYS 1 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1d9oA12 LYS 1 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1d9oA12 LYS 1 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1d9oA12 LYS 1 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1d9oA12 ALA 2 H 0.01 0.01 0.04 -0.55 8.40 7.91 1d9oA12 ALA 2 HA 0.01 -0.08 0.42 -0.75 4.34 3.93 1d9oA12 ALA 2 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.29 1d9oA12 LYS 3 H 0.02 0.12 0.15 -0.55 8.42 8.15 1d9oA12 LYS 3 HA 0.02 0.27 0.83 -0.75 4.32 4.69 1d9oA12 LYS 3 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 1d9oA12 LYS 3 HB3 0.08 -0.17 0.05 -0.04 1.79 1.71 1d9oA12 LYS 3 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.46 1d9oA12 LYS 3 HG3 0.04 0.27 -0.58 -0.04 1.46 1.14 1d9oA12 LYS 3 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.62 1d9oA12 LYS 3 HD3 0.04 0.05 -0.09 -0.04 1.68 1.64 1d9oA12 LYS 3 HE2 0.03 -0.13 -0.18 -0.04 2.99 2.67 1d9oA12 LYS 3 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 1d9oA12 LEU 4 H 0.01 0.16 0.13 -0.55 8.37 8.12 1d9oA12 LEU 4 HA -0.02 0.22 0.81 -0.75 4.35 4.61 1d9oA12 LEU 4 HB2 -0.14 0.01 0.03 -0.04 1.64 1.49 1d9oA12 LEU 4 HB3 -0.10 0.00 0.14 -0.04 1.64 1.64 1d9oA12 LEU 4 HG -0.03 0.20 -0.63 -0.04 1.64 1.14 1d9oA12 LEU 4 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 1d9oA12 LEU 4 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 1d9oA12 PHE 5 H 0.13 0.08 -0.04 -0.55 8.34 7.96 1d9oA12 PHE 5 HA -0.01 0.16 0.73 -0.75 4.62 4.75 1d9oA12 PHE 5 HB2 -0.00 -0.05 0.17 -0.04 3.15 3.23 1d9oA12 PHE 5 HB3 -0.00 0.03 0.23 -0.04 3.06 3.28 1d9oA12 PHE 5 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.23 1d9oA12 PHE 5 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1d9oA12 PHE 5 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 1d9oA12 LYS 6 H 0.08 0.35 -0.20 -0.55 8.42 8.10 1d9oA12 LYS 6 HA 0.08 0.15 0.61 -0.75 4.32 4.41 1d9oA12 LYS 6 HB2 0.05 -0.05 -0.42 -0.04 1.87 1.41 1d9oA12 LYS 6 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1d9oA12 LYS 6 HG2 0.05 0.12 0.08 -0.04 1.46 1.67 1d9oA12 LYS 6 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 1d9oA12 LYS 6 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1d9oA12 LYS 6 HD3 0.03 -0.05 0.06 -0.04 1.68 1.67 1d9oA12 LYS 6 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.85 1d9oA12 LYS 6 HE3 0.03 0.05 0.01 -0.04 2.99 3.03 1d9oA12 LYS 7 H 0.10 0.23 -0.06 -0.55 8.42 8.14 1d9oA12 LYS 7 HA 0.03 0.13 0.86 -0.75 4.32 4.58 1d9oA12 LYS 7 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1d9oA12 LYS 7 HB3 0.01 0.11 -0.14 -0.04 1.79 1.73 1d9oA12 LYS 7 HG2 0.08 -0.08 0.17 -0.04 1.46 1.59 1d9oA12 LYS 7 HG3 0.04 -0.01 0.14 -0.04 1.46 1.58 1d9oA12 LYS 7 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1d9oA12 LYS 7 HD3 -0.04 0.08 0.06 -0.04 1.68 1.74 1d9oA12 LYS 7 HE2 0.02 -0.04 0.03 -0.04 2.99 2.95 1d9oA12 LYS 7 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 1d9oA12 ILE 8 H 0.03 0.12 0.15 -0.55 8.25 8.00 1d9oA12 ILE 8 HA 0.03 0.17 1.00 -0.75 4.18 4.63 1d9oA12 ILE 8 HB 0.03 0.07 0.04 -0.04 1.89 1.99 1d9oA12 ILE 8 HG12 0.04 0.11 -0.39 -0.04 1.49 1.21 1d9oA12 ILE 8 HG13 0.03 -0.04 -0.26 -0.04 1.21 0.90 1d9oA12 ILE 8 HG23 0.04 -0.02 0.07 -0.04 0.93 0.97 1d9oA12 ILE 8 HD13 0.02 0.04 -0.06 -0.04 0.88 0.84 1d9oA12 GLY 9 H 0.02 0.07 0.19 -0.55 8.43 8.16 1d9oA12 GLY 9 HA2 0.03 0.10 0.38 -0.51 4.01 4.01 1d9oA12 GLY 9 HA3 -0.01 0.11 0.35 -0.51 4.01 3.95 1d9oA12 ILE 10 H 0.03 -0.11 -0.79 -0.55 8.25 6.83 1d9oA12 ILE 10 HA 0.03 0.23 0.80 -0.75 4.18 4.48 1d9oA12 ILE 10 HB 0.02 -0.01 -0.12 -0.04 1.89 1.74 1d9oA12 ILE 10 HG12 -0.02 0.11 -0.27 -0.04 1.49 1.27 1d9oA12 ILE 10 HG13 -0.00 -0.16 -0.16 -0.04 1.21 0.85 1d9oA12 ILE 10 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 1d9oA12 ILE 10 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.82 1d9oA12 GLY 11 H 0.06 0.17 -0.28 -0.55 8.43 7.83 1d9oA12 GLY 11 HA2 0.05 0.27 0.84 -0.51 4.01 4.66 1d9oA12 GLY 11 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1d9oA12 LYS 12 H 0.03 0.14 0.22 -0.55 8.42 8.26 1d9oA12 LYS 12 HA 0.16 0.04 0.37 -0.75 4.32 4.13 1d9oA12 LYS 12 HB2 0.08 -0.00 0.15 -0.04 1.87 2.06 1d9oA12 LYS 12 HB3 0.09 0.06 -0.01 -0.04 1.79 1.89 1d9oA12 LYS 12 HG2 0.04 -0.01 0.13 -0.04 1.46 1.58 1d9oA12 LYS 12 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 1d9oA12 LYS 12 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1d9oA12 LYS 12 HD3 0.08 0.00 0.05 -0.04 1.68 1.77 1d9oA12 LYS 12 HE2 0.11 0.02 0.02 -0.04 2.99 3.11 1d9oA12 LYS 12 HE3 0.10 -0.02 0.03 -0.04 2.99 3.07 1d9oA12 PHE 13 H 0.23 0.16 -0.58 -0.55 8.34 7.60 1d9oA12 PHE 13 HA 0.04 0.05 0.35 -0.75 4.62 4.31 1d9oA12 PHE 13 HB2 0.03 0.01 0.04 -0.04 3.15 3.19 1d9oA12 PHE 13 HB3 0.03 -0.08 -0.00 -0.04 3.06 2.97 1d9oA12 PHE 13 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.19 1d9oA12 PHE 13 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 1d9oA12 PHE 13 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1d9oA12 LEU 14 H 0.38 0.18 -0.10 -0.55 8.37 8.28 1d9oA12 LEU 14 HA -0.01 0.03 0.37 -0.75 4.35 3.99 1d9oA12 LEU 14 HB2 0.20 0.11 0.08 -0.04 1.64 1.99 1d9oA12 LEU 14 HB3 0.12 0.01 0.05 -0.04 1.64 1.77 1d9oA12 LEU 14 HG 0.35 -0.04 0.01 -0.04 1.64 1.92 1d9oA12 LEU 14 HD13 0.18 0.02 0.04 -0.04 0.93 1.12 1d9oA12 LEU 14 HD23 0.10 0.00 0.04 -0.04 0.89 0.98 1d9oA12 HIS 15 H 0.18 0.36 -1.00 -0.55 8.41 7.40 1d9oA12 HIS 15 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1d9oA12 HIS 15 HB2 0.05 0.08 -0.52 -0.04 3.26 2.83 1d9oA12 HIS 15 HB3 0.03 -0.02 0.10 -0.04 3.20 3.26 1d9oA12 HIS 15 HD2 0.03 0.03 -0.05 -0.04 6.97 6.93 1d9oA12 HIS 15 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 1d9oA12 SER 16 H 0.08 0.71 0.18 -0.55 8.46 8.88 1d9oA12 SER 16 HA -0.06 0.00 0.40 -0.75 4.49 4.08 1d9oA12 SER 16 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 1d9oA12 SER 16 HB3 -0.03 0.21 0.23 -0.04 3.93 4.30 1d9oA12 ALA 17 H -0.08 0.24 -0.68 -0.55 8.40 7.33 1d9oA12 ALA 17 HA -0.06 0.11 0.55 -0.75 4.34 4.18 1d9oA12 ALA 17 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.20 1d9oA12 LYS 18 H -0.03 0.43 -0.16 -0.55 8.42 8.11 1d9oA12 LYS 18 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1d9oA12 LYS 18 HB2 0.02 -0.08 0.18 -0.04 1.87 1.95 1d9oA12 LYS 18 HB3 -0.00 0.18 0.32 -0.04 1.79 2.25 1d9oA12 LYS 18 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 1d9oA12 LYS 18 HG3 -0.04 0.02 -0.31 -0.04 1.46 1.09 1d9oA12 LYS 18 HD2 -0.02 0.02 0.13 -0.04 1.69 1.78 1d9oA12 LYS 18 HD3 0.00 -0.02 0.11 -0.04 1.68 1.73 1d9oA12 LYS 18 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1d9oA12 LYS 18 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1d9oA12 LYS 19 H -0.05 0.14 -0.83 -0.55 8.42 7.12 1d9oA12 LYS 19 HA -0.08 0.06 0.56 -0.75 4.32 4.12 1d9oA12 LYS 19 HB2 -0.03 0.04 0.10 -0.04 1.87 1.93 1d9oA12 LYS 19 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1d9oA12 LYS 19 HG2 -0.14 -0.03 -0.05 -0.04 1.46 1.19 1d9oA12 LYS 19 HG3 -0.24 0.24 -0.03 -0.04 1.46 1.39 1d9oA12 LYS 19 HD2 -0.46 -0.07 -0.12 -0.04 1.69 1.00 1d9oA12 LYS 19 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.45 1d9oA12 LYS 19 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1d9oA12 LYS 19 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 1d9oA12 PHE 20 H 0.12 0.33 -0.04 -0.55 8.34 8.19 1d9oA12 PHE 20 HA -0.04 0.14 0.54 -0.75 4.62 4.51 1d9oA12 PHE 20 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.13 1d9oA12 PHE 20 HB3 -0.05 0.02 0.12 -0.04 3.06 3.11 1d9oA12 PHE 20 HD2 -0.03 -0.00 0.01 -0.04 7.28 7.22 1d9oA12 PHE 20 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.30 1d9oA12 PHE 20 HZ -0.02 -0.02 0.01 -0.04 7.32 7.24