============================================================================= 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 2.293 -16.162 1.129 -99.200 -91.000 PHE 13 1.000 -9.046 -3.576 -2.897 -99.200 -91.000 HIS 15 0.900 -2.860 3.387 2.445 -99.200 -91.000 PHE 20 1.000 -14.461 8.645 -2.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA10 LYS 1 HA 0.04 0.00 0.16 -0.75 4.32 3.77 1d9oA10 LYS 1 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 1d9oA10 LYS 1 HB3 0.03 -0.14 0.09 -0.04 1.79 1.73 1d9oA10 LYS 1 HG2 0.02 0.01 0.02 -0.04 1.46 1.46 1d9oA10 LYS 1 HG3 0.02 0.04 -0.09 -0.04 1.46 1.40 1d9oA10 LYS 1 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1d9oA10 LYS 1 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1d9oA10 LYS 1 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1d9oA10 LYS 1 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1d9oA10 ALA 2 H 0.03 0.09 -0.04 -0.55 8.40 7.93 1d9oA10 ALA 2 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1d9oA10 ALA 2 HB3 0.00 0.02 -0.17 -0.04 1.41 1.22 1d9oA10 LYS 3 H 0.04 0.18 0.17 -0.55 8.42 8.25 1d9oA10 LYS 3 HA 0.00 0.24 0.85 -0.75 4.32 4.66 1d9oA10 LYS 3 HB2 0.06 -0.00 0.04 -0.04 1.87 1.92 1d9oA10 LYS 3 HB3 0.04 -0.12 0.13 -0.04 1.79 1.80 1d9oA10 LYS 3 HG2 0.00 0.10 0.04 -0.04 1.46 1.56 1d9oA10 LYS 3 HG3 0.03 -0.07 -0.41 -0.04 1.46 0.96 1d9oA10 LYS 3 HD2 0.03 0.05 -0.02 -0.04 1.69 1.70 1d9oA10 LYS 3 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1d9oA10 LYS 3 HE2 0.11 -0.03 0.02 -0.04 2.99 3.04 1d9oA10 LYS 3 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1d9oA10 LEU 4 H -0.00 0.18 0.10 -0.55 8.37 8.10 1d9oA10 LEU 4 HA 0.05 0.24 0.91 -0.75 4.35 4.79 1d9oA10 LEU 4 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 1d9oA10 LEU 4 HB3 0.02 0.13 0.24 -0.04 1.64 1.99 1d9oA10 LEU 4 HG 0.01 0.15 -0.89 -0.04 1.64 0.87 1d9oA10 LEU 4 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 1d9oA10 LEU 4 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1d9oA10 PHE 5 H 0.17 0.09 0.00 -0.55 8.34 8.05 1d9oA10 PHE 5 HA -0.00 0.14 0.52 -0.75 4.62 4.52 1d9oA10 PHE 5 HB2 0.00 -0.04 0.15 -0.04 3.15 3.22 1d9oA10 PHE 5 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 1d9oA10 PHE 5 HD2 -0.00 0.02 0.09 -0.04 7.28 7.35 1d9oA10 PHE 5 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1d9oA10 PHE 5 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1d9oA10 LYS 6 H 0.15 0.02 -0.03 -0.55 8.42 8.00 1d9oA10 LYS 6 HA 0.06 0.27 0.77 -0.75 4.32 4.66 1d9oA10 LYS 6 HB2 -0.06 0.03 -0.14 -0.04 1.87 1.66 1d9oA10 LYS 6 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1d9oA10 LYS 6 HG2 -0.01 -0.01 0.21 -0.04 1.46 1.60 1d9oA10 LYS 6 HG3 -0.04 0.04 0.06 -0.04 1.46 1.47 1d9oA10 LYS 6 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 1d9oA10 LYS 6 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 1d9oA10 LYS 6 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1d9oA10 LYS 6 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 1d9oA10 LYS 7 H 0.07 0.12 -0.25 -0.55 8.42 7.80 1d9oA10 LYS 7 HA 0.01 0.14 0.84 -0.75 4.32 4.55 1d9oA10 LYS 7 HB2 0.04 -0.09 -0.08 -0.04 1.87 1.71 1d9oA10 LYS 7 HB3 0.04 0.06 -0.05 -0.04 1.79 1.79 1d9oA10 LYS 7 HG2 0.02 0.04 -0.15 -0.04 1.46 1.33 1d9oA10 LYS 7 HG3 0.00 -0.16 -0.01 -0.04 1.46 1.25 1d9oA10 LYS 7 HD2 -0.03 0.18 0.01 -0.04 1.69 1.81 1d9oA10 LYS 7 HD3 -0.00 -0.13 -0.44 -0.04 1.68 1.07 1d9oA10 LYS 7 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1d9oA10 LYS 7 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1d9oA10 ILE 8 H 0.02 -0.04 0.15 -0.55 8.25 7.83 1d9oA10 ILE 8 HA 0.02 0.31 0.95 -0.75 4.18 4.70 1d9oA10 ILE 8 HB 0.01 -0.13 0.15 -0.04 1.89 1.89 1d9oA10 ILE 8 HG12 0.02 0.20 -0.51 -0.04 1.49 1.16 1d9oA10 ILE 8 HG13 0.02 -0.07 -0.27 -0.04 1.21 0.84 1d9oA10 ILE 8 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1d9oA10 ILE 8 HD13 0.01 0.03 -0.07 -0.04 0.88 0.81 1d9oA10 GLY 9 H 0.01 0.09 0.23 -0.55 8.43 8.22 1d9oA10 GLY 9 HA2 0.01 0.30 0.90 -0.51 4.01 4.71 1d9oA10 GLY 9 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 1d9oA10 ILE 10 H 0.02 -0.07 0.10 -0.55 8.25 7.75 1d9oA10 ILE 10 HA 0.07 0.25 0.68 -0.75 4.18 4.42 1d9oA10 ILE 10 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1d9oA10 ILE 10 HG12 0.03 0.10 -0.04 -0.04 1.49 1.54 1d9oA10 ILE 10 HG13 0.01 -0.16 0.07 -0.04 1.21 1.09 1d9oA10 ILE 10 HG23 0.03 0.02 0.10 -0.04 0.93 1.03 1d9oA10 ILE 10 HD13 -0.02 0.04 0.04 -0.04 0.88 0.89 1d9oA10 GLY 11 H 0.04 0.10 -0.46 -0.55 8.43 7.56 1d9oA10 GLY 11 HA2 0.08 0.04 0.30 -0.51 4.01 3.91 1d9oA10 GLY 11 HA3 0.04 0.18 0.19 -0.51 4.01 3.91 1d9oA10 LYS 12 H 0.06 0.10 -0.89 -0.55 8.42 7.15 1d9oA10 LYS 12 HA 0.04 0.13 0.41 -0.75 4.32 4.14 1d9oA10 LYS 12 HB2 0.04 0.06 0.02 -0.04 1.87 1.94 1d9oA10 LYS 12 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1d9oA10 LYS 12 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1d9oA10 LYS 12 HG3 -0.04 -0.00 0.07 -0.04 1.46 1.45 1d9oA10 LYS 12 HD2 -0.10 0.03 -0.05 -0.04 1.69 1.53 1d9oA10 LYS 12 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1d9oA10 LYS 12 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1d9oA10 LYS 12 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1d9oA10 PHE 13 H 0.23 0.97 -0.30 -0.55 8.34 8.68 1d9oA10 PHE 13 HA 0.04 0.03 0.38 -0.75 4.62 4.32 1d9oA10 PHE 13 HB2 0.02 0.03 0.19 -0.04 3.15 3.35 1d9oA10 PHE 13 HB3 0.03 -0.09 0.17 -0.04 3.06 3.12 1d9oA10 PHE 13 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 1d9oA10 PHE 13 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 1d9oA10 PHE 13 HZ 0.02 0.03 -0.04 -0.04 7.32 7.28 1d9oA10 LEU 14 H 0.39 0.20 -0.04 -0.55 8.37 8.37 1d9oA10 LEU 14 HA -0.04 0.02 0.32 -0.75 4.35 3.89 1d9oA10 LEU 14 HB2 0.18 0.05 0.08 -0.04 1.64 1.92 1d9oA10 LEU 14 HB3 0.11 0.10 -0.04 -0.04 1.64 1.77 1d9oA10 LEU 14 HG 0.35 -0.06 0.05 -0.04 1.64 1.94 1d9oA10 LEU 14 HD13 0.15 0.00 0.00 -0.04 0.93 1.04 1d9oA10 LEU 14 HD23 0.10 0.02 0.02 -0.04 0.89 0.98 1d9oA10 HIS 15 H 0.14 0.05 -1.17 -0.55 8.41 6.88 1d9oA10 HIS 15 HA -0.02 0.10 0.53 -0.75 4.63 4.49 1d9oA10 HIS 15 HB2 0.01 -0.04 0.08 -0.04 3.26 3.28 1d9oA10 HIS 15 HB3 -0.01 0.05 0.17 -0.04 3.20 3.37 1d9oA10 HIS 15 HD2 0.01 0.05 -0.02 -0.04 6.97 6.96 1d9oA10 HIS 15 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1d9oA10 SER 16 H 0.04 0.79 0.29 -0.55 8.46 9.04 1d9oA10 SER 16 HA -0.02 0.02 0.46 -0.75 4.49 4.19 1d9oA10 SER 16 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1d9oA10 SER 16 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 1d9oA10 ALA 17 H -0.26 0.73 -0.33 -0.55 8.40 8.00 1d9oA10 ALA 17 HA -0.24 0.02 0.42 -0.75 4.34 3.78 1d9oA10 ALA 17 HB3 -0.62 0.00 -0.04 -0.04 1.41 0.71 1d9oA10 LYS 18 H -0.13 0.39 -0.15 -0.55 8.42 7.97 1d9oA10 LYS 18 HA -0.06 0.03 0.39 -0.75 4.32 3.93 1d9oA10 LYS 18 HB2 -0.10 0.17 0.16 -0.04 1.87 2.06 1d9oA10 LYS 18 HB3 -0.07 -0.04 0.12 -0.04 1.79 1.76 1d9oA10 LYS 18 HG2 -0.06 -0.09 0.05 -0.04 1.46 1.32 1d9oA10 LYS 18 HG3 -0.03 -0.00 0.08 -0.04 1.46 1.47 1d9oA10 LYS 18 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1d9oA10 LYS 18 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 1d9oA10 LYS 18 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d9oA10 LYS 18 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1d9oA10 LYS 19 H -0.08 0.06 -1.02 -0.55 8.42 6.82 1d9oA10 LYS 19 HA -0.06 0.03 0.47 -0.75 4.32 4.01 1d9oA10 LYS 19 HB2 -0.07 0.26 0.20 -0.04 1.87 2.21 1d9oA10 LYS 19 HB3 0.03 -0.01 0.15 -0.04 1.79 1.92 1d9oA10 LYS 19 HG2 0.04 -0.03 -0.08 -0.04 1.46 1.35 1d9oA10 LYS 19 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 1d9oA10 LYS 19 HD2 -0.03 0.03 -0.12 -0.04 1.69 1.53 1d9oA10 LYS 19 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 1d9oA10 LYS 19 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1d9oA10 LYS 19 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 1d9oA10 PHE 20 H 0.13 0.36 -0.05 -0.55 8.34 8.22 1d9oA10 PHE 20 HA -0.04 0.09 0.37 -0.75 4.62 4.29 1d9oA10 PHE 20 HB2 -0.04 0.00 0.10 -0.04 3.15 3.17 1d9oA10 PHE 20 HB3 -0.05 0.03 0.10 -0.04 3.06 3.11 1d9oA10 PHE 20 HD2 -0.02 0.01 0.00 -0.04 7.28 7.22 1d9oA10 PHE 20 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.31 1d9oA10 PHE 20 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25