============================================================================= 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 4.136 -9.703 7.940 -99.200 -91.000 PHE 13 1.000 -8.322 -3.840 -4.581 -99.200 -91.000 HIS 15 0.900 -3.187 3.965 1.587 -99.200 -91.000 PHE 20 1.000 -14.932 7.370 -3.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA13 LYS 1 HA 0.01 -0.00 0.20 -0.75 4.32 3.77 1d9oA13 LYS 1 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1d9oA13 LYS 1 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1d9oA13 LYS 1 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1d9oA13 LYS 1 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1d9oA13 LYS 1 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1d9oA13 LYS 1 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1d9oA13 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1d9oA13 LYS 1 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1d9oA13 ALA 2 H 0.01 0.14 -0.02 -0.55 8.40 7.99 1d9oA13 ALA 2 HA 0.02 0.21 0.86 -0.75 4.34 4.67 1d9oA13 ALA 2 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 1d9oA13 LYS 3 H 0.02 0.34 -0.11 -0.55 8.42 8.12 1d9oA13 LYS 3 HA 0.05 0.11 0.87 -0.75 4.32 4.59 1d9oA13 LYS 3 HB2 0.02 0.00 -0.20 -0.04 1.87 1.65 1d9oA13 LYS 3 HB3 0.03 0.06 0.01 -0.04 1.79 1.85 1d9oA13 LYS 3 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.46 1d9oA13 LYS 3 HG3 0.06 -0.07 0.14 -0.04 1.46 1.55 1d9oA13 LYS 3 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1d9oA13 LYS 3 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1d9oA13 LYS 3 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d9oA13 LYS 3 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d9oA13 LEU 4 H 0.09 0.10 0.10 -0.55 8.37 8.11 1d9oA13 LEU 4 HA 0.04 0.23 0.64 -0.75 4.35 4.52 1d9oA13 LEU 4 HB2 0.02 0.02 0.10 -0.04 1.64 1.73 1d9oA13 LEU 4 HB3 0.03 0.06 -0.34 -0.04 1.64 1.35 1d9oA13 LEU 4 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 1d9oA13 LEU 4 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1d9oA13 LEU 4 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 1d9oA13 PHE 5 H 0.20 0.06 0.07 -0.55 8.34 8.11 1d9oA13 PHE 5 HA 0.00 -0.02 0.46 -0.75 4.62 4.32 1d9oA13 PHE 5 HB2 0.00 -0.03 0.14 -0.04 3.15 3.22 1d9oA13 PHE 5 HB3 0.00 0.05 0.12 -0.04 3.06 3.19 1d9oA13 PHE 5 HD2 0.00 0.02 -0.14 -0.04 7.28 7.11 1d9oA13 PHE 5 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1d9oA13 PHE 5 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1d9oA13 LYS 6 H -0.47 0.02 0.06 -0.55 8.42 7.48 1d9oA13 LYS 6 HA 0.03 0.10 0.49 -0.75 4.32 4.19 1d9oA13 LYS 6 HB2 0.02 0.18 -0.14 -0.04 1.87 1.88 1d9oA13 LYS 6 HB3 -0.05 -0.04 -0.11 -0.04 1.79 1.56 1d9oA13 LYS 6 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.39 1d9oA13 LYS 6 HG3 -0.04 0.02 -0.19 -0.04 1.46 1.21 1d9oA13 LYS 6 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 1d9oA13 LYS 6 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1d9oA13 LYS 6 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1d9oA13 LYS 6 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1d9oA13 LYS 7 H -0.12 0.24 0.04 -0.55 8.42 8.03 1d9oA13 LYS 7 HA -0.14 -0.06 0.43 -0.75 4.32 3.79 1d9oA13 LYS 7 HB2 -0.05 0.08 -0.69 -0.04 1.87 1.17 1d9oA13 LYS 7 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 1d9oA13 LYS 7 HG2 -0.04 -0.22 -0.01 -0.04 1.46 1.15 1d9oA13 LYS 7 HG3 -0.05 0.20 0.19 -0.04 1.46 1.76 1d9oA13 LYS 7 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.65 1d9oA13 LYS 7 HD3 0.01 -0.07 -0.16 -0.04 1.68 1.41 1d9oA13 LYS 7 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1d9oA13 LYS 7 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1d9oA13 ILE 8 H -0.09 0.04 0.10 -0.55 8.25 7.75 1d9oA13 ILE 8 HA -0.01 0.33 0.90 -0.75 4.18 4.64 1d9oA13 ILE 8 HB -0.05 -0.15 0.19 -0.04 1.89 1.84 1d9oA13 ILE 8 HG12 -0.05 0.20 -0.39 -0.04 1.49 1.20 1d9oA13 ILE 8 HG13 -0.12 -0.12 -0.14 -0.04 1.21 0.79 1d9oA13 ILE 8 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1d9oA13 ILE 8 HD13 -0.04 0.03 -0.02 -0.04 0.88 0.81 1d9oA13 GLY 9 H -0.04 0.11 0.17 -0.55 8.43 8.13 1d9oA13 GLY 9 HA2 0.00 0.15 0.40 -0.51 4.01 4.06 1d9oA13 GLY 9 HA3 -0.01 0.04 0.43 -0.51 4.01 3.97 1d9oA13 ILE 10 H -0.00 0.12 0.03 -0.55 8.25 7.85 1d9oA13 ILE 10 HA 0.07 0.14 0.52 -0.75 4.18 4.15 1d9oA13 ILE 10 HB 0.00 0.02 0.02 -0.04 1.89 1.89 1d9oA13 ILE 10 HG12 0.02 0.06 0.03 -0.04 1.49 1.56 1d9oA13 ILE 10 HG13 0.00 -0.10 0.08 -0.04 1.21 1.16 1d9oA13 ILE 10 HG23 0.01 0.01 0.09 -0.04 0.93 1.00 1d9oA13 ILE 10 HD13 -0.01 0.03 0.03 -0.04 0.88 0.88 1d9oA13 GLY 11 H 0.02 -0.02 -1.17 -0.55 8.43 6.71 1d9oA13 GLY 11 HA2 0.04 0.04 0.20 -0.51 4.01 3.79 1d9oA13 GLY 11 HA3 0.03 0.17 -0.15 -0.51 4.01 3.54 1d9oA13 LYS 12 H 0.08 0.18 -0.78 -0.55 8.42 7.35 1d9oA13 LYS 12 HA 0.12 0.12 0.51 -0.75 4.32 4.31 1d9oA13 LYS 12 HB2 0.04 0.19 0.13 -0.04 1.87 2.19 1d9oA13 LYS 12 HB3 0.05 -0.03 0.04 -0.04 1.79 1.80 1d9oA13 LYS 12 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 1d9oA13 LYS 12 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1d9oA13 LYS 12 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.55 1d9oA13 LYS 12 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 1d9oA13 LYS 12 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1d9oA13 LYS 12 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 1d9oA13 PHE 13 H 0.22 0.24 -0.04 -0.55 8.34 8.21 1d9oA13 PHE 13 HA 0.03 0.06 0.43 -0.75 4.62 4.38 1d9oA13 PHE 13 HB2 0.02 -0.00 0.20 -0.04 3.15 3.32 1d9oA13 PHE 13 HB3 0.02 0.01 0.15 -0.04 3.06 3.20 1d9oA13 PHE 13 HD2 0.02 -0.01 -0.18 -0.04 7.28 7.07 1d9oA13 PHE 13 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1d9oA13 PHE 13 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1d9oA13 LEU 14 H 0.24 0.26 -0.15 -0.55 8.37 8.18 1d9oA13 LEU 14 HA 0.20 0.03 0.34 -0.75 4.35 4.17 1d9oA13 LEU 14 HB2 0.08 0.04 -0.01 -0.04 1.64 1.70 1d9oA13 LEU 14 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 1d9oA13 LEU 14 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 1d9oA13 LEU 14 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1d9oA13 LEU 14 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1d9oA13 HIS 15 H 0.20 0.15 -1.15 -0.55 8.41 7.07 1d9oA13 HIS 15 HA 0.04 0.08 0.48 -0.75 4.63 4.48 1d9oA13 HIS 15 HB2 0.03 0.25 0.23 -0.04 3.26 3.73 1d9oA13 HIS 15 HB3 0.01 -0.01 0.21 -0.04 3.20 3.37 1d9oA13 HIS 15 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1d9oA13 HIS 15 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1d9oA13 SER 16 H 0.12 0.40 0.11 -0.55 8.46 8.54 1d9oA13 SER 16 HA 0.10 0.04 0.42 -0.75 4.49 4.29 1d9oA13 SER 16 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.98 1d9oA13 SER 16 HB3 -0.04 0.07 0.21 -0.04 3.93 4.12 1d9oA13 ALA 17 H 0.10 0.37 -0.19 -0.55 8.40 8.13 1d9oA13 ALA 17 HA 0.13 0.05 0.34 -0.75 4.34 4.09 1d9oA13 ALA 17 HB3 0.17 0.06 0.04 -0.04 1.41 1.64 1d9oA13 LYS 18 H 0.09 0.31 -0.27 -0.55 8.42 8.00 1d9oA13 LYS 18 HA 0.03 -0.01 0.32 -0.75 4.32 3.91 1d9oA13 LYS 18 HB2 0.03 0.36 0.22 -0.04 1.87 2.44 1d9oA13 LYS 18 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.73 1d9oA13 LYS 18 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.43 1d9oA13 LYS 18 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1d9oA13 LYS 18 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1d9oA13 LYS 18 HD3 0.04 -0.08 -0.07 -0.04 1.68 1.53 1d9oA13 LYS 18 HE2 0.02 0.11 0.07 -0.04 2.99 3.14 1d9oA13 LYS 18 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1d9oA13 LYS 19 H 0.11 0.13 -0.95 -0.55 8.42 7.16 1d9oA13 LYS 19 HA 0.07 0.04 0.59 -0.75 4.32 4.26 1d9oA13 LYS 19 HB2 0.17 0.26 0.19 -0.04 1.87 2.44 1d9oA13 LYS 19 HB3 0.14 -0.07 0.14 -0.04 1.79 1.95 1d9oA13 LYS 19 HG2 0.10 -0.07 -0.01 -0.04 1.46 1.44 1d9oA13 LYS 19 HG3 0.09 -0.00 0.04 -0.04 1.46 1.55 1d9oA13 LYS 19 HD2 0.17 -0.04 -0.03 -0.04 1.69 1.74 1d9oA13 LYS 19 HD3 0.29 0.19 -0.05 -0.04 1.68 2.07 1d9oA13 LYS 19 HE2 0.17 -0.04 -0.11 -0.04 2.99 2.96 1d9oA13 LYS 19 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.96 1d9oA13 PHE 20 H 0.21 0.66 0.14 -0.55 8.34 8.80 1d9oA13 PHE 20 HA 0.01 0.09 0.43 -0.75 4.62 4.40 1d9oA13 PHE 20 HB2 0.00 -0.06 0.06 -0.04 3.15 3.11 1d9oA13 PHE 20 HB3 0.00 0.04 0.10 -0.04 3.06 3.16 1d9oA13 PHE 20 HD2 0.00 0.01 0.02 -0.04 7.28 7.26 1d9oA13 PHE 20 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 1d9oA13 PHE 20 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26