============================================================================= 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 5.930 -4.561 5.686 -99.200 -91.000 PHE 13 1.000 -8.635 -3.781 -3.969 -99.200 -91.000 HIS 15 0.900 -3.250 3.810 2.084 -99.200 -91.000 PHE 20 1.000 -15.703 6.559 -2.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA1 LYS 1 HA 0.00 0.01 0.19 -0.75 4.32 3.76 1d9oA1 LYS 1 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1d9oA1 LYS 1 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 1d9oA1 LYS 1 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1d9oA1 LYS 1 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1d9oA1 LYS 1 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1d9oA1 LYS 1 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1d9oA1 LYS 1 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d9oA1 LYS 1 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1d9oA1 ALA 2 H 0.01 0.18 -0.00 -0.55 8.40 8.04 1d9oA1 ALA 2 HA 0.02 0.07 0.57 -0.75 4.34 4.25 1d9oA1 ALA 2 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1d9oA1 LYS 3 H 0.02 0.45 -0.52 -0.55 8.42 7.82 1d9oA1 LYS 3 HA 0.02 0.18 0.71 -0.75 4.32 4.47 1d9oA1 LYS 3 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1d9oA1 LYS 3 HB3 0.01 0.02 -0.15 -0.04 1.79 1.63 1d9oA1 LYS 3 HG2 0.01 0.02 -0.31 -0.04 1.46 1.14 1d9oA1 LYS 3 HG3 0.02 0.04 -0.16 -0.04 1.46 1.31 1d9oA1 LYS 3 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1d9oA1 LYS 3 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1d9oA1 LYS 3 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1d9oA1 LYS 3 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1d9oA1 LEU 4 H 0.06 0.04 -0.16 -0.55 8.37 7.76 1d9oA1 LEU 4 HA 0.05 0.21 0.89 -0.75 4.35 4.75 1d9oA1 LEU 4 HB2 0.07 -0.08 0.15 -0.04 1.64 1.74 1d9oA1 LEU 4 HB3 0.09 0.01 0.08 -0.04 1.64 1.78 1d9oA1 LEU 4 HG 0.03 0.03 -0.47 -0.04 1.64 1.18 1d9oA1 LEU 4 HD13 0.02 0.00 -0.00 -0.04 0.93 0.90 1d9oA1 LEU 4 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 1d9oA1 PHE 5 H 0.21 0.04 0.10 -0.55 8.34 8.14 1d9oA1 PHE 5 HA -0.00 0.15 0.41 -0.75 4.62 4.42 1d9oA1 PHE 5 HB2 -0.01 0.05 0.17 -0.04 3.15 3.32 1d9oA1 PHE 5 HB3 -0.01 -0.11 0.13 -0.04 3.06 3.03 1d9oA1 PHE 5 HD2 -0.00 0.01 0.04 -0.04 7.28 7.28 1d9oA1 PHE 5 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 1d9oA1 PHE 5 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1d9oA1 LYS 6 H -0.45 0.12 0.10 -0.55 8.42 7.63 1d9oA1 LYS 6 HA -0.05 0.25 0.75 -0.75 4.32 4.51 1d9oA1 LYS 6 HB2 -0.12 0.02 0.16 -0.04 1.87 1.88 1d9oA1 LYS 6 HB3 -0.23 0.09 -0.15 -0.04 1.79 1.45 1d9oA1 LYS 6 HG2 -0.69 -0.04 0.00 -0.04 1.46 0.68 1d9oA1 LYS 6 HG3 -0.20 -0.02 -0.18 -0.04 1.46 1.02 1d9oA1 LYS 6 HD2 -0.19 -0.00 -0.01 -0.04 1.69 1.44 1d9oA1 LYS 6 HD3 -0.14 0.01 0.02 -0.04 1.68 1.54 1d9oA1 LYS 6 HE2 -0.15 0.02 -0.01 -0.04 2.99 2.81 1d9oA1 LYS 6 HE3 -0.28 0.03 -0.04 -0.04 2.99 2.65 1d9oA1 LYS 7 H 0.16 0.15 -0.10 -0.55 8.42 8.07 1d9oA1 LYS 7 HA 0.04 0.13 0.82 -0.75 4.32 4.55 1d9oA1 LYS 7 HB2 0.30 -0.00 0.09 -0.04 1.87 2.21 1d9oA1 LYS 7 HB3 0.12 -0.07 -0.01 -0.04 1.79 1.78 1d9oA1 LYS 7 HG2 0.03 0.10 0.03 -0.04 1.46 1.58 1d9oA1 LYS 7 HG3 -0.01 -0.05 -0.48 -0.04 1.46 0.88 1d9oA1 LYS 7 HD2 0.19 -0.00 -0.05 -0.04 1.69 1.78 1d9oA1 LYS 7 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.64 1d9oA1 LYS 7 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1d9oA1 LYS 7 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1d9oA1 ILE 8 H 0.04 0.09 0.15 -0.55 8.25 7.98 1d9oA1 ILE 8 HA 0.03 0.26 0.92 -0.75 4.18 4.64 1d9oA1 ILE 8 HB 0.02 0.03 0.03 -0.04 1.89 1.93 1d9oA1 ILE 8 HG12 0.06 0.09 -0.51 -0.04 1.49 1.09 1d9oA1 ILE 8 HG13 0.04 -0.01 -0.31 -0.04 1.21 0.89 1d9oA1 ILE 8 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1d9oA1 ILE 8 HD13 0.03 0.06 -0.05 -0.04 0.88 0.87 1d9oA1 GLY 9 H 0.03 0.01 0.21 -0.55 8.43 8.13 1d9oA1 GLY 9 HA2 0.04 0.26 0.85 -0.51 4.01 4.65 1d9oA1 GLY 9 HA3 0.02 0.12 0.36 -0.51 4.01 4.00 1d9oA1 ILE 10 H 0.04 -0.05 -0.10 -0.55 8.25 7.59 1d9oA1 ILE 10 HA 0.04 0.28 0.87 -0.75 4.18 4.62 1d9oA1 ILE 10 HB 0.05 -0.00 0.00 -0.04 1.89 1.89 1d9oA1 ILE 10 HG12 0.01 0.14 -0.24 -0.04 1.49 1.36 1d9oA1 ILE 10 HG13 0.02 -0.21 -0.05 -0.04 1.21 0.94 1d9oA1 ILE 10 HG23 0.02 0.03 0.09 -0.04 0.93 1.03 1d9oA1 ILE 10 HD13 0.00 0.04 0.01 -0.04 0.88 0.90 1d9oA1 GLY 11 H 0.06 -0.00 -0.26 -0.55 8.43 7.69 1d9oA1 GLY 11 HA2 0.10 0.24 0.80 -0.51 4.01 4.63 1d9oA1 GLY 11 HA3 0.05 0.13 0.20 -0.51 4.01 3.89 1d9oA1 LYS 12 H 0.08 0.03 -0.25 -0.55 8.42 7.73 1d9oA1 LYS 12 HA 0.09 0.13 0.40 -0.75 4.32 4.18 1d9oA1 LYS 12 HB2 0.09 0.05 0.03 -0.04 1.87 2.00 1d9oA1 LYS 12 HB3 0.05 0.14 0.11 -0.04 1.79 2.05 1d9oA1 LYS 12 HG2 0.07 0.09 0.01 -0.04 1.46 1.59 1d9oA1 LYS 12 HG3 0.13 -0.32 -0.16 -0.04 1.46 1.07 1d9oA1 LYS 12 HD2 0.15 0.06 -0.06 -0.04 1.69 1.80 1d9oA1 LYS 12 HD3 0.18 -0.00 -0.44 -0.04 1.68 1.38 1d9oA1 LYS 12 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 1d9oA1 LYS 12 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 1d9oA1 PHE 13 H 0.25 0.08 -0.47 -0.55 8.34 7.64 1d9oA1 PHE 13 HA 0.05 0.12 0.38 -0.75 4.62 4.41 1d9oA1 PHE 13 HB2 0.03 0.05 0.04 -0.04 3.15 3.23 1d9oA1 PHE 13 HB3 0.04 -0.06 0.07 -0.04 3.06 3.07 1d9oA1 PHE 13 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1d9oA1 PHE 13 HE2 0.02 0.02 -0.04 -0.04 7.38 7.35 1d9oA1 PHE 13 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 1d9oA1 LEU 14 H 0.29 0.17 -0.11 -0.55 8.37 8.18 1d9oA1 LEU 14 HA -0.01 0.05 0.31 -0.75 4.35 3.95 1d9oA1 LEU 14 HB2 0.12 0.04 0.05 -0.04 1.64 1.81 1d9oA1 LEU 14 HB3 0.08 0.04 0.04 -0.04 1.64 1.76 1d9oA1 LEU 14 HG 0.31 -0.09 0.08 -0.04 1.64 1.90 1d9oA1 LEU 14 HD13 0.11 0.04 0.06 -0.04 0.93 1.10 1d9oA1 LEU 14 HD23 0.13 0.01 0.02 -0.04 0.89 1.01 1d9oA1 HIS 15 H 0.16 0.09 -0.99 -0.55 8.41 7.11 1d9oA1 HIS 15 HA -0.01 0.06 0.45 -0.75 4.63 4.37 1d9oA1 HIS 15 HB2 0.02 0.29 0.13 -0.04 3.26 3.67 1d9oA1 HIS 15 HB3 0.01 0.03 0.16 -0.04 3.20 3.35 1d9oA1 HIS 15 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1d9oA1 HIS 15 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1d9oA1 SER 16 H 0.07 0.76 0.12 -0.55 8.46 8.86 1d9oA1 SER 16 HA -0.03 -0.01 0.43 -0.75 4.49 4.13 1d9oA1 SER 16 HB2 -0.04 0.12 0.28 -0.04 3.95 4.28 1d9oA1 SER 16 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1d9oA1 ALA 17 H -0.20 0.72 -0.18 -0.55 8.40 8.19 1d9oA1 ALA 17 HA -0.16 0.01 0.33 -0.75 4.34 3.77 1d9oA1 ALA 17 HB3 -0.28 0.05 0.00 -0.04 1.41 1.14 1d9oA1 LYS 18 H -0.11 0.37 -0.23 -0.55 8.42 7.89 1d9oA1 LYS 18 HA -0.11 0.03 0.40 -0.75 4.32 3.89 1d9oA1 LYS 18 HB2 -0.07 0.05 0.16 -0.04 1.87 1.96 1d9oA1 LYS 18 HB3 -0.12 0.04 0.03 -0.04 1.79 1.70 1d9oA1 LYS 18 HG2 -0.08 0.01 0.09 -0.04 1.46 1.44 1d9oA1 LYS 18 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.36 1d9oA1 LYS 18 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.58 1d9oA1 LYS 18 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 1d9oA1 LYS 18 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.90 1d9oA1 LYS 18 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.86 1d9oA1 LYS 19 H -0.12 0.22 -0.65 -0.55 8.42 7.31 1d9oA1 LYS 19 HA -0.12 -0.05 0.38 -0.75 4.32 3.78 1d9oA1 LYS 19 HB2 -0.13 0.15 0.27 -0.04 1.87 2.12 1d9oA1 LYS 19 HB3 -0.00 -0.03 0.18 -0.04 1.79 1.90 1d9oA1 LYS 19 HG2 -0.15 -0.02 0.02 -0.04 1.46 1.27 1d9oA1 LYS 19 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.26 1d9oA1 LYS 19 HD2 0.01 0.07 -0.28 -0.04 1.69 1.45 1d9oA1 LYS 19 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1d9oA1 LYS 19 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1d9oA1 LYS 19 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 1d9oA1 PHE 20 H 0.09 0.45 -0.07 -0.55 8.34 8.26 1d9oA1 PHE 20 HA -0.05 0.08 0.39 -0.75 4.62 4.29 1d9oA1 PHE 20 HB2 -0.04 -0.05 0.03 -0.04 3.15 3.04 1d9oA1 PHE 20 HB3 -0.06 0.10 0.11 -0.04 3.06 3.17 1d9oA1 PHE 20 HD2 -0.04 0.02 0.04 -0.04 7.28 7.25 1d9oA1 PHE 20 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1d9oA1 PHE 20 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24