============================================================================= 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 4.069 -14.737 -0.422 -99.200 -91.000 PHE 13 1.000 -8.089 -3.547 -4.992 -99.200 -91.000 HIS 15 0.900 -2.930 3.684 1.412 -99.200 -91.000 PHE 20 1.000 -13.665 7.194 -4.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA11 LYS 1 HA -0.00 -0.09 0.18 -0.75 4.32 3.65 1d9oA11 LYS 1 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1d9oA11 LYS 1 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 1d9oA11 LYS 1 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1d9oA11 LYS 1 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1d9oA11 LYS 1 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1d9oA11 LYS 1 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1d9oA11 LYS 1 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1d9oA11 LYS 1 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1d9oA11 ALA 2 H -0.01 0.04 0.08 -0.55 8.40 7.97 1d9oA11 ALA 2 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1d9oA11 ALA 2 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 1d9oA11 LYS 3 H -0.06 0.15 0.11 -0.55 8.42 8.07 1d9oA11 LYS 3 HA -0.16 0.06 0.51 -0.75 4.32 3.97 1d9oA11 LYS 3 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 1d9oA11 LYS 3 HB3 0.02 0.26 -0.16 -0.04 1.79 1.87 1d9oA11 LYS 3 HG2 -0.01 -0.11 -0.18 -0.04 1.46 1.12 1d9oA11 LYS 3 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1d9oA11 LYS 3 HD2 0.03 0.05 -0.10 -0.04 1.69 1.63 1d9oA11 LYS 3 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1d9oA11 LYS 3 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 1d9oA11 LYS 3 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1d9oA11 LEU 4 H -0.49 0.13 0.06 -0.55 8.37 7.53 1d9oA11 LEU 4 HA -0.07 0.16 0.56 -0.75 4.35 4.24 1d9oA11 LEU 4 HB2 -0.09 0.02 0.16 -0.04 1.64 1.69 1d9oA11 LEU 4 HB3 -0.11 0.08 -0.27 -0.04 1.64 1.30 1d9oA11 LEU 4 HG -0.38 -0.03 -0.11 -0.04 1.64 1.08 1d9oA11 LEU 4 HD13 -0.12 -0.00 0.03 -0.04 0.93 0.80 1d9oA11 LEU 4 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 1d9oA11 PHE 5 H 0.00 0.08 0.10 -0.55 8.34 7.97 1d9oA11 PHE 5 HA 0.00 0.09 0.53 -0.75 4.62 4.49 1d9oA11 PHE 5 HB2 0.00 0.02 0.14 -0.04 3.15 3.27 1d9oA11 PHE 5 HB3 0.00 -0.06 0.03 -0.04 3.06 2.98 1d9oA11 PHE 5 HD2 0.00 0.00 0.05 -0.04 7.28 7.29 1d9oA11 PHE 5 HE2 -0.00 0.06 0.01 -0.04 7.38 7.41 1d9oA11 PHE 5 HZ -0.00 0.06 -0.00 -0.04 7.32 7.33 1d9oA11 LYS 6 H 0.19 0.11 0.05 -0.55 8.42 8.22 1d9oA11 LYS 6 HA 0.08 0.18 0.71 -0.75 4.32 4.53 1d9oA11 LYS 6 HB2 0.05 0.00 -0.00 -0.04 1.87 1.88 1d9oA11 LYS 6 HB3 0.04 -0.01 0.20 -0.04 1.79 1.98 1d9oA11 LYS 6 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 1d9oA11 LYS 6 HG3 0.05 0.26 -0.01 -0.04 1.46 1.72 1d9oA11 LYS 6 HD2 0.01 0.13 -0.26 -0.04 1.69 1.52 1d9oA11 LYS 6 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1d9oA11 LYS 6 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1d9oA11 LYS 6 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1d9oA11 LYS 7 H 0.07 0.13 0.00 -0.55 8.42 8.06 1d9oA11 LYS 7 HA 0.03 0.29 0.85 -0.75 4.32 4.74 1d9oA11 LYS 7 HB2 0.01 -0.10 0.22 -0.04 1.87 1.97 1d9oA11 LYS 7 HB3 0.05 0.08 -0.08 -0.04 1.79 1.79 1d9oA11 LYS 7 HG2 0.01 0.06 -0.17 -0.04 1.46 1.32 1d9oA11 LYS 7 HG3 -0.02 -0.17 0.04 -0.04 1.46 1.26 1d9oA11 LYS 7 HD2 -0.08 0.07 0.01 -0.04 1.69 1.65 1d9oA11 LYS 7 HD3 0.07 -0.06 -0.04 -0.04 1.68 1.62 1d9oA11 LYS 7 HE2 0.03 0.03 -0.09 -0.04 2.99 2.91 1d9oA11 LYS 7 HE3 -0.10 -0.07 -0.05 -0.04 2.99 2.73 1d9oA11 ILE 8 H 0.00 0.11 0.19 -0.55 8.25 8.00 1d9oA11 ILE 8 HA 0.01 0.26 0.85 -0.75 4.18 4.55 1d9oA11 ILE 8 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 1d9oA11 ILE 8 HG12 0.01 0.16 -0.42 -0.04 1.49 1.21 1d9oA11 ILE 8 HG13 0.01 -0.08 -0.17 -0.04 1.21 0.93 1d9oA11 ILE 8 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 1d9oA11 ILE 8 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 1d9oA11 GLY 9 H -0.01 -0.01 0.12 -0.55 8.43 7.99 1d9oA11 GLY 9 HA2 -0.02 0.13 0.40 -0.51 4.01 4.01 1d9oA11 GLY 9 HA3 -0.03 0.06 0.39 -0.51 4.01 3.92 1d9oA11 ILE 10 H -0.03 0.12 -0.07 -0.55 8.25 7.72 1d9oA11 ILE 10 HA 0.01 0.08 0.47 -0.75 4.18 3.98 1d9oA11 ILE 10 HB -0.00 0.05 -0.06 -0.04 1.89 1.84 1d9oA11 ILE 10 HG12 -0.08 0.08 0.03 -0.04 1.49 1.48 1d9oA11 ILE 10 HG13 -0.06 -0.09 0.04 -0.04 1.21 1.05 1d9oA11 ILE 10 HG23 -0.02 0.02 0.08 -0.04 0.93 0.96 1d9oA11 ILE 10 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.73 1d9oA11 GLY 11 H 0.02 0.08 -1.15 -0.55 8.43 6.83 1d9oA11 GLY 11 HA2 0.07 0.05 0.38 -0.51 4.01 4.01 1d9oA11 GLY 11 HA3 0.04 0.04 0.28 -0.51 4.01 3.87 1d9oA11 LYS 12 H 0.05 0.31 -0.47 -0.55 8.42 7.76 1d9oA11 LYS 12 HA -0.03 0.12 0.60 -0.75 4.32 4.26 1d9oA11 LYS 12 HB2 0.02 0.25 0.21 -0.04 1.87 2.31 1d9oA11 LYS 12 HB3 0.06 -0.02 0.01 -0.04 1.79 1.79 1d9oA11 LYS 12 HG2 -0.11 0.01 0.00 -0.04 1.46 1.32 1d9oA11 LYS 12 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1d9oA11 LYS 12 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1d9oA11 LYS 12 HD3 -0.21 0.01 0.08 -0.04 1.68 1.51 1d9oA11 LYS 12 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1d9oA11 LYS 12 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1d9oA11 PHE 13 H 0.22 0.16 -0.03 -0.55 8.34 8.14 1d9oA11 PHE 13 HA 0.03 0.06 0.38 -0.75 4.62 4.33 1d9oA11 PHE 13 HB2 0.01 -0.00 0.19 -0.04 3.15 3.30 1d9oA11 PHE 13 HB3 0.02 -0.02 0.19 -0.04 3.06 3.21 1d9oA11 PHE 13 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1d9oA11 PHE 13 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1d9oA11 PHE 13 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1d9oA11 LEU 14 H 0.23 0.27 -0.09 -0.55 8.37 8.22 1d9oA11 LEU 14 HA -0.02 0.04 0.33 -0.75 4.35 3.94 1d9oA11 LEU 14 HB2 0.10 0.08 -0.03 -0.04 1.64 1.74 1d9oA11 LEU 14 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 1d9oA11 LEU 14 HG 0.19 0.04 0.09 -0.04 1.64 1.92 1d9oA11 LEU 14 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 1d9oA11 LEU 14 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.02 1d9oA11 HIS 15 H 0.15 0.11 -1.21 -0.55 8.41 6.92 1d9oA11 HIS 15 HA 0.00 0.02 0.41 -0.75 4.63 4.31 1d9oA11 HIS 15 HB2 0.02 0.10 0.29 -0.04 3.26 3.64 1d9oA11 HIS 15 HB3 -0.00 0.01 0.25 -0.04 3.20 3.41 1d9oA11 HIS 15 HD2 0.01 0.03 0.04 -0.04 6.97 7.01 1d9oA11 HIS 15 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1d9oA11 SER 16 H 0.06 0.45 0.10 -0.55 8.46 8.53 1d9oA11 SER 16 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1d9oA11 SER 16 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.98 1d9oA11 SER 16 HB3 -0.02 0.07 0.19 -0.04 3.93 4.12 1d9oA11 ALA 17 H -0.08 0.18 -0.95 -0.55 8.40 7.01 1d9oA11 ALA 17 HA -0.08 0.02 0.39 -0.75 4.34 3.91 1d9oA11 ALA 17 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.36 1d9oA11 LYS 18 H -0.06 0.38 0.01 -0.55 8.42 8.20 1d9oA11 LYS 18 HA -0.04 0.09 0.48 -0.75 4.32 4.09 1d9oA11 LYS 18 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.89 1d9oA11 LYS 18 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1d9oA11 LYS 18 HG2 -0.04 0.05 0.14 -0.04 1.46 1.57 1d9oA11 LYS 18 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1d9oA11 LYS 18 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 1d9oA11 LYS 18 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 1d9oA11 LYS 18 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1d9oA11 LYS 18 HE3 -0.05 0.11 -0.09 -0.04 2.99 2.92 1d9oA11 LYS 19 H -0.05 0.08 -0.57 -0.55 8.42 7.32 1d9oA11 LYS 19 HA -0.03 0.03 0.55 -0.75 4.32 4.11 1d9oA11 LYS 19 HB2 -0.10 0.30 0.14 -0.04 1.87 2.18 1d9oA11 LYS 19 HB3 0.03 -0.08 0.10 -0.04 1.79 1.79 1d9oA11 LYS 19 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.33 1d9oA11 LYS 19 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 1d9oA11 LYS 19 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.48 1d9oA11 LYS 19 HD3 -0.29 0.10 -0.06 -0.04 1.68 1.39 1d9oA11 LYS 19 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.96 1d9oA11 LYS 19 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.94 1d9oA11 PHE 20 H 0.13 0.42 -0.01 -0.55 8.34 8.33 1d9oA11 PHE 20 HA -0.03 0.07 0.37 -0.75 4.62 4.27 1d9oA11 PHE 20 HB2 -0.04 -0.09 0.11 -0.04 3.15 3.08 1d9oA11 PHE 20 HB3 -0.06 0.13 0.14 -0.04 3.06 3.23 1d9oA11 PHE 20 HD2 -0.03 0.01 0.02 -0.04 7.28 7.24 1d9oA11 PHE 20 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 1d9oA11 PHE 20 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25