============================================================================= 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 8.751 -7.982 -3.786 -99.200 -91.000 PHE 13 1.000 -7.146 -5.632 -1.774 -99.200 -91.000 HIS 15 0.900 -2.771 3.100 2.288 -99.200 -91.000 PHE 20 1.000 -11.925 8.254 -4.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA20 LYS 1 HA -0.00 -0.03 0.18 -0.75 4.32 3.72 1d9oA20 LYS 1 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.89 1d9oA20 LYS 1 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1d9oA20 LYS 1 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 1d9oA20 LYS 1 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1d9oA20 LYS 1 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 1d9oA20 LYS 1 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 1d9oA20 LYS 1 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1d9oA20 LYS 1 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1d9oA20 ALA 2 H -0.00 0.09 0.08 -0.55 8.40 8.03 1d9oA20 ALA 2 HA 0.01 0.22 0.73 -0.75 4.34 4.54 1d9oA20 ALA 2 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 1d9oA20 LYS 3 H 0.02 0.21 0.06 -0.55 8.42 8.16 1d9oA20 LYS 3 HA 0.04 0.14 0.94 -0.75 4.32 4.68 1d9oA20 LYS 3 HB2 0.05 0.00 0.07 -0.04 1.87 1.95 1d9oA20 LYS 3 HB3 0.03 0.08 -0.11 -0.04 1.79 1.75 1d9oA20 LYS 3 HG2 0.02 -0.05 0.22 -0.04 1.46 1.61 1d9oA20 LYS 3 HG3 0.03 0.01 0.14 -0.04 1.46 1.60 1d9oA20 LYS 3 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1d9oA20 LYS 3 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1d9oA20 LYS 3 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1d9oA20 LYS 3 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 1d9oA20 LEU 4 H 0.07 0.19 0.03 -0.55 8.37 8.11 1d9oA20 LEU 4 HA 0.05 0.26 0.77 -0.75 4.35 4.68 1d9oA20 LEU 4 HB2 0.05 -0.02 0.00 -0.04 1.64 1.64 1d9oA20 LEU 4 HB3 0.04 0.04 0.10 -0.04 1.64 1.78 1d9oA20 LEU 4 HG 0.03 -0.13 -0.43 -0.04 1.64 1.07 1d9oA20 LEU 4 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1d9oA20 LEU 4 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 1d9oA20 PHE 5 H 0.20 0.11 -0.05 -0.55 8.34 8.05 1d9oA20 PHE 5 HA -0.00 0.00 0.51 -0.75 4.62 4.38 1d9oA20 PHE 5 HB2 -0.00 -0.02 0.14 -0.04 3.15 3.22 1d9oA20 PHE 5 HB3 -0.00 0.06 0.21 -0.04 3.06 3.29 1d9oA20 PHE 5 HD2 -0.00 -0.03 0.03 -0.04 7.28 7.24 1d9oA20 PHE 5 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 1d9oA20 PHE 5 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1d9oA20 LYS 6 H 0.06 0.05 0.20 -0.55 8.42 8.18 1d9oA20 LYS 6 HA -0.21 0.12 0.53 -0.75 4.32 4.02 1d9oA20 LYS 6 HB2 -0.05 0.01 -0.03 -0.04 1.87 1.76 1d9oA20 LYS 6 HB3 -0.04 0.14 -0.30 -0.04 1.79 1.55 1d9oA20 LYS 6 HG2 0.02 0.05 -0.26 -0.04 1.46 1.23 1d9oA20 LYS 6 HG3 -0.01 0.07 -0.09 -0.04 1.46 1.39 1d9oA20 LYS 6 HD2 -0.00 0.03 -0.15 -0.04 1.69 1.53 1d9oA20 LYS 6 HD3 0.02 -0.02 -0.18 -0.04 1.68 1.46 1d9oA20 LYS 6 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1d9oA20 LYS 6 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1d9oA20 LYS 7 H 0.01 0.16 0.06 -0.55 8.42 8.09 1d9oA20 LYS 7 HA -0.01 -0.06 0.42 -0.75 4.32 3.93 1d9oA20 LYS 7 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 1d9oA20 LYS 7 HB3 -0.03 0.33 0.03 -0.04 1.79 2.07 1d9oA20 LYS 7 HG2 -0.02 0.05 -0.25 -0.04 1.46 1.19 1d9oA20 LYS 7 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 1d9oA20 LYS 7 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1d9oA20 LYS 7 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1d9oA20 LYS 7 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1d9oA20 LYS 7 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1d9oA20 ILE 8 H 0.04 -0.06 0.14 -0.55 8.25 7.82 1d9oA20 ILE 8 HA 0.01 0.34 0.98 -0.75 4.18 4.76 1d9oA20 ILE 8 HB 0.05 -0.20 0.24 -0.04 1.89 1.93 1d9oA20 ILE 8 HG12 0.04 0.21 -0.37 -0.04 1.49 1.33 1d9oA20 ILE 8 HG13 0.08 -0.20 -0.04 -0.04 1.21 1.02 1d9oA20 ILE 8 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 1d9oA20 ILE 8 HD13 0.05 0.08 0.03 -0.04 0.88 1.00 1d9oA20 GLY 9 H 0.04 0.10 0.24 -0.55 8.43 8.26 1d9oA20 GLY 9 HA2 0.02 0.30 0.95 -0.51 4.01 4.77 1d9oA20 GLY 9 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1d9oA20 ILE 10 H 0.04 -0.09 0.13 -0.55 8.25 7.78 1d9oA20 ILE 10 HA 0.02 0.25 0.72 -0.75 4.18 4.41 1d9oA20 ILE 10 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1d9oA20 ILE 10 HG12 0.02 0.11 -0.07 -0.04 1.49 1.50 1d9oA20 ILE 10 HG13 0.06 -0.18 0.05 -0.04 1.21 1.10 1d9oA20 ILE 10 HG23 0.03 0.03 0.10 -0.04 0.93 1.05 1d9oA20 ILE 10 HD13 0.10 0.04 0.01 -0.04 0.88 0.98 1d9oA20 GLY 11 H 0.03 0.01 -0.33 -0.55 8.43 7.60 1d9oA20 GLY 11 HA2 0.08 0.24 0.77 -0.51 4.01 4.60 1d9oA20 GLY 11 HA3 0.01 0.10 0.22 -0.51 4.01 3.82 1d9oA20 LYS 12 H 0.06 0.07 -0.37 -0.55 8.42 7.63 1d9oA20 LYS 12 HA 0.06 0.12 0.53 -0.75 4.32 4.28 1d9oA20 LYS 12 HB2 0.04 0.06 0.09 -0.04 1.87 2.01 1d9oA20 LYS 12 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1d9oA20 LYS 12 HG2 0.10 0.04 -0.32 -0.04 1.46 1.24 1d9oA20 LYS 12 HG3 0.08 -0.00 0.03 -0.04 1.46 1.53 1d9oA20 LYS 12 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1d9oA20 LYS 12 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1d9oA20 LYS 12 HE2 0.02 -0.01 0.09 -0.04 2.99 3.05 1d9oA20 LYS 12 HE3 0.04 -0.11 0.15 -0.04 2.99 3.03 1d9oA20 PHE 13 H 0.25 0.07 -0.72 -0.55 8.34 7.38 1d9oA20 PHE 13 HA 0.03 0.14 0.30 -0.75 4.62 4.34 1d9oA20 PHE 13 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 1d9oA20 PHE 13 HB3 0.04 -0.03 0.13 -0.04 3.06 3.16 1d9oA20 PHE 13 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 1d9oA20 PHE 13 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1d9oA20 PHE 13 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1d9oA20 LEU 14 H -0.31 0.19 0.05 -0.55 8.37 7.76 1d9oA20 LEU 14 HA -0.41 0.08 0.38 -0.75 4.35 3.65 1d9oA20 LEU 14 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 1d9oA20 LEU 14 HB3 -0.21 0.05 0.10 -0.04 1.64 1.53 1d9oA20 LEU 14 HG -0.76 -0.02 0.08 -0.04 1.64 0.90 1d9oA20 LEU 14 HD13 -0.16 0.02 0.02 -0.04 0.93 0.77 1d9oA20 LEU 14 HD23 -1.08 -0.00 -0.04 -0.04 0.89 -0.28 1d9oA20 HIS 15 H 0.12 -0.01 -1.01 -0.55 8.41 6.97 1d9oA20 HIS 15 HA -0.01 0.09 0.40 -0.75 4.63 4.35 1d9oA20 HIS 15 HB2 0.03 0.12 0.09 -0.04 3.26 3.46 1d9oA20 HIS 15 HB3 0.04 -0.09 0.11 -0.04 3.20 3.21 1d9oA20 HIS 15 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1d9oA20 HIS 15 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 1d9oA20 SER 16 H 0.16 0.36 -0.12 -0.55 8.46 8.32 1d9oA20 SER 16 HA 0.16 0.06 0.47 -0.75 4.49 4.42 1d9oA20 SER 16 HB2 0.12 0.06 0.24 -0.04 3.95 4.32 1d9oA20 SER 16 HB3 0.09 0.04 0.05 -0.04 3.93 4.07 1d9oA20 ALA 17 H 0.01 0.12 -0.80 -0.55 8.40 7.18 1d9oA20 ALA 17 HA 0.02 0.08 0.54 -0.75 4.34 4.23 1d9oA20 ALA 17 HB3 -0.11 -0.01 0.05 -0.04 1.41 1.30 1d9oA20 LYS 18 H -0.06 0.47 0.03 -0.55 8.42 8.31 1d9oA20 LYS 18 HA -0.03 0.05 0.38 -0.75 4.32 3.96 1d9oA20 LYS 18 HB2 -0.09 0.21 0.23 -0.04 1.87 2.17 1d9oA20 LYS 18 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.66 1d9oA20 LYS 18 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.35 1d9oA20 LYS 18 HG3 -0.05 0.01 0.07 -0.04 1.46 1.46 1d9oA20 LYS 18 HD2 -0.08 -0.08 -0.06 -0.04 1.69 1.43 1d9oA20 LYS 18 HD3 -0.10 -0.05 0.05 -0.04 1.68 1.54 1d9oA20 LYS 18 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1d9oA20 LYS 18 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1d9oA20 LYS 19 H 0.01 0.08 -0.60 -0.55 8.42 7.36 1d9oA20 LYS 19 HA -0.02 0.05 0.53 -0.75 4.32 4.13 1d9oA20 LYS 19 HB2 0.00 0.15 0.11 -0.04 1.87 2.09 1d9oA20 LYS 19 HB3 0.09 -0.08 0.06 -0.04 1.79 1.83 1d9oA20 LYS 19 HG2 0.05 -0.07 -0.05 -0.04 1.46 1.35 1d9oA20 LYS 19 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 1d9oA20 LYS 19 HD2 -0.03 0.03 0.02 -0.04 1.69 1.66 1d9oA20 LYS 19 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1d9oA20 LYS 19 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1d9oA20 LYS 19 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1d9oA20 PHE 20 H 0.18 0.20 -0.35 -0.55 8.34 7.82 1d9oA20 PHE 20 HA 0.00 0.14 0.62 -0.75 4.62 4.62 1d9oA20 PHE 20 HB2 0.02 -0.10 0.04 -0.04 3.15 3.07 1d9oA20 PHE 20 HB3 0.01 0.13 0.18 -0.04 3.06 3.34 1d9oA20 PHE 20 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 1d9oA20 PHE 20 HE2 0.01 -0.03 0.02 -0.04 7.38 7.33 1d9oA20 PHE 20 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27