============================================================================= 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 5.600 -1.873 -4.153 -99.200 -91.000 PHE 13 1.000 -4.022 0.001 6.356 -99.200 -91.000 HIS 15 0.900 -10.272 -3.926 -2.709 -99.200 -91.000 PHE 20 1.000 -19.544 0.721 2.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA7 LYS 1 HA 0.00 -0.10 0.22 -0.75 4.32 3.68 1d9pA7 LYS 1 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1d9pA7 LYS 1 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 1d9pA7 LYS 1 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 1d9pA7 LYS 1 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 1d9pA7 LYS 1 HD2 -0.01 0.11 0.02 -0.04 1.69 1.77 1d9pA7 LYS 1 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.64 1d9pA7 LYS 1 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1d9pA7 LYS 1 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1d9pA7 LEU 2 H 0.01 0.04 0.09 -0.55 8.37 7.96 1d9pA7 LEU 2 HA 0.03 0.07 0.38 -0.75 4.35 4.08 1d9pA7 LEU 2 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1d9pA7 LEU 2 HB3 0.06 -0.08 0.04 -0.04 1.64 1.63 1d9pA7 LEU 2 HG 0.02 0.02 0.06 -0.04 1.64 1.70 1d9pA7 LEU 2 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1d9pA7 LEU 2 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1d9pA7 LYS 3 H 0.04 0.16 0.08 -0.55 8.42 8.15 1d9pA7 LYS 3 HA 0.06 0.13 0.88 -0.75 4.32 4.63 1d9pA7 LYS 3 HB2 0.03 0.01 0.21 -0.04 1.87 2.07 1d9pA7 LYS 3 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 1d9pA7 LYS 3 HG2 0.03 0.26 -0.65 -0.04 1.46 1.06 1d9pA7 LYS 3 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 1d9pA7 LYS 3 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1d9pA7 LYS 3 HD3 0.02 -0.08 0.01 -0.04 1.68 1.59 1d9pA7 LYS 3 HE2 0.01 0.17 0.01 -0.04 2.99 3.14 1d9pA7 LYS 3 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 1d9pA7 LEU 4 H 0.13 0.18 -0.09 -0.55 8.37 8.05 1d9pA7 LEU 4 HA 0.03 0.27 0.86 -0.75 4.35 4.75 1d9pA7 LEU 4 HB2 0.08 -0.07 -0.02 -0.04 1.64 1.60 1d9pA7 LEU 4 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 1d9pA7 LEU 4 HG 0.01 0.05 0.12 -0.04 1.64 1.78 1d9pA7 LEU 4 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.71 1d9pA7 LEU 4 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1d9pA7 PHE 5 H 0.20 0.05 0.04 -0.55 8.34 8.07 1d9pA7 PHE 5 HA 0.00 0.31 0.90 -0.75 4.62 5.07 1d9pA7 PHE 5 HB2 0.01 -0.02 0.05 -0.04 3.15 3.14 1d9pA7 PHE 5 HB3 0.01 -0.01 -0.02 -0.04 3.06 2.99 1d9pA7 PHE 5 HD2 0.01 -0.09 -0.06 -0.04 7.28 7.09 1d9pA7 PHE 5 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1d9pA7 PHE 5 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 1d9pA7 LYS 6 H 0.12 0.04 0.02 -0.55 8.42 8.05 1d9pA7 LYS 6 HA 0.08 -0.01 0.47 -0.75 4.32 4.11 1d9pA7 LYS 6 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 1d9pA7 LYS 6 HB3 0.07 -0.01 0.12 -0.04 1.79 1.93 1d9pA7 LYS 6 HG2 0.04 0.06 -0.06 -0.04 1.46 1.46 1d9pA7 LYS 6 HG3 0.03 0.01 -0.33 -0.04 1.46 1.13 1d9pA7 LYS 6 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 1d9pA7 LYS 6 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1d9pA7 LYS 6 HE2 0.01 -0.00 -0.17 -0.04 2.99 2.79 1d9pA7 LYS 6 HE3 0.01 0.02 -0.08 -0.04 2.99 2.91 1d9pA7 LYS 7 H -0.00 0.02 -0.90 -0.55 8.42 6.99 1d9pA7 LYS 7 HA -0.01 0.14 0.39 -0.75 4.32 4.08 1d9pA7 LYS 7 HB2 -0.06 0.00 -0.12 -0.04 1.87 1.65 1d9pA7 LYS 7 HB3 -0.05 0.06 0.02 -0.04 1.79 1.77 1d9pA7 LYS 7 HG2 -0.01 -0.06 -0.13 -0.04 1.46 1.21 1d9pA7 LYS 7 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.39 1d9pA7 LYS 7 HD2 -0.02 0.04 0.05 -0.04 1.69 1.72 1d9pA7 LYS 7 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1d9pA7 LYS 7 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1d9pA7 LYS 7 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1d9pA7 ILE 8 H -0.01 0.04 -0.58 -0.55 8.25 7.14 1d9pA7 ILE 8 HA -0.06 0.24 0.85 -0.75 4.18 4.45 1d9pA7 ILE 8 HB -0.02 -0.12 0.02 -0.04 1.89 1.73 1d9pA7 ILE 8 HG12 -0.12 0.10 -0.31 -0.04 1.49 1.12 1d9pA7 ILE 8 HG13 -0.13 -0.07 -0.15 -0.04 1.21 0.81 1d9pA7 ILE 8 HG23 -0.07 0.02 -0.07 -0.04 0.93 0.76 1d9pA7 ILE 8 HD13 -0.26 -0.00 -0.01 -0.04 0.88 0.57 1d9pA7 GLY 9 H 0.02 0.01 0.06 -0.55 8.43 7.98 1d9pA7 GLY 9 HA2 0.06 -0.10 0.38 -0.51 4.01 3.83 1d9pA7 GLY 9 HA3 -0.03 0.21 0.50 -0.51 4.01 4.18 1d9pA7 ILE 10 H 0.09 -0.11 0.16 -0.55 8.25 7.84 1d9pA7 ILE 10 HA 0.03 0.29 0.81 -0.75 4.18 4.56 1d9pA7 ILE 10 HB 0.09 -0.08 0.01 -0.04 1.89 1.87 1d9pA7 ILE 10 HG12 -0.08 0.12 -0.12 -0.04 1.49 1.37 1d9pA7 ILE 10 HG13 -0.05 -0.05 -0.87 -0.04 1.21 0.20 1d9pA7 ILE 10 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 1d9pA7 ILE 10 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1d9pA7 GLY 11 H 0.12 -0.01 0.18 -0.55 8.43 8.17 1d9pA7 GLY 11 HA2 0.10 0.15 0.40 -0.51 4.01 4.15 1d9pA7 GLY 11 HA3 0.09 0.07 0.39 -0.51 4.01 4.05 1d9pA7 LYS 12 H 0.12 0.09 -0.04 -0.55 8.42 8.04 1d9pA7 LYS 12 HA 0.07 0.08 0.37 -0.75 4.32 4.09 1d9pA7 LYS 12 HB2 0.02 0.08 0.04 -0.04 1.87 1.97 1d9pA7 LYS 12 HB3 0.07 -0.00 0.10 -0.04 1.79 1.91 1d9pA7 LYS 12 HG2 0.29 -0.27 -0.16 -0.04 1.46 1.28 1d9pA7 LYS 12 HG3 0.14 0.10 -0.26 -0.04 1.46 1.40 1d9pA7 LYS 12 HD2 0.13 0.09 -0.05 -0.04 1.69 1.83 1d9pA7 LYS 12 HD3 0.09 0.00 0.00 -0.04 1.68 1.74 1d9pA7 LYS 12 HE2 0.12 -0.04 0.03 -0.04 2.99 3.06 1d9pA7 LYS 12 HE3 0.24 -0.12 -0.16 -0.04 2.99 2.90 1d9pA7 PHE 13 H 0.34 -0.04 -0.77 -0.55 8.34 7.32 1d9pA7 PHE 13 HA 0.04 0.05 0.38 -0.75 4.62 4.34 1d9pA7 PHE 13 HB2 0.04 -0.12 0.00 -0.04 3.15 3.03 1d9pA7 PHE 13 HB3 0.04 0.04 -0.02 -0.04 3.06 3.08 1d9pA7 PHE 13 HD2 0.03 -0.09 -0.07 -0.04 7.28 7.10 1d9pA7 PHE 13 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1d9pA7 PHE 13 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1d9pA7 LEU 14 H 0.19 0.55 -0.14 -0.55 8.37 8.43 1d9pA7 LEU 14 HA 0.10 0.06 0.47 -0.75 4.35 4.23 1d9pA7 LEU 14 HB2 0.11 0.05 0.12 -0.04 1.64 1.88 1d9pA7 LEU 14 HB3 0.09 0.02 0.12 -0.04 1.64 1.83 1d9pA7 LEU 14 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 1d9pA7 LEU 14 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1d9pA7 LEU 14 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1d9pA7 HIS 15 H 0.18 0.40 -0.05 -0.55 8.41 8.40 1d9pA7 HIS 15 HA 0.02 0.05 0.34 -0.75 4.63 4.29 1d9pA7 HIS 15 HB2 0.03 0.02 0.12 -0.04 3.26 3.40 1d9pA7 HIS 15 HB3 0.01 0.05 0.10 -0.04 3.20 3.32 1d9pA7 HIS 15 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1d9pA7 HIS 15 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 1d9pA7 SER 16 H 0.11 0.44 -0.26 -0.55 8.46 8.21 1d9pA7 SER 16 HA 0.08 0.01 0.34 -0.75 4.49 4.17 1d9pA7 SER 16 HB2 -0.08 0.19 0.18 -0.04 3.95 4.20 1d9pA7 SER 16 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 1d9pA7 ALA 17 H 0.03 0.38 -0.16 -0.55 8.40 8.10 1d9pA7 ALA 17 HA 0.05 -0.08 0.44 -0.75 4.34 3.99 1d9pA7 ALA 17 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1d9pA7 LYS 18 H 0.01 0.30 -0.95 -0.55 8.42 7.23 1d9pA7 LYS 18 HA -0.05 0.02 0.50 -0.75 4.32 4.04 1d9pA7 LYS 18 HB2 -0.09 0.15 0.10 -0.04 1.87 1.99 1d9pA7 LYS 18 HB3 -0.26 0.07 0.15 -0.04 1.79 1.71 1d9pA7 LYS 18 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.37 1d9pA7 LYS 18 HG3 -0.20 -0.10 -0.01 -0.04 1.46 1.11 1d9pA7 LYS 18 HD2 -0.18 0.08 -0.23 -0.04 1.69 1.31 1d9pA7 LYS 18 HD3 -0.11 -0.01 0.12 -0.04 1.68 1.64 1d9pA7 LYS 18 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.82 1d9pA7 LYS 18 HE3 -0.23 -0.05 -0.01 -0.04 2.99 2.66 1d9pA7 LYS 19 H 0.04 0.40 -0.16 -0.55 8.42 8.15 1d9pA7 LYS 19 HA -0.06 0.15 0.84 -0.75 4.32 4.49 1d9pA7 LYS 19 HB2 0.17 0.09 0.12 -0.04 1.87 2.22 1d9pA7 LYS 19 HB3 0.25 -0.06 0.03 -0.04 1.79 1.97 1d9pA7 LYS 19 HG2 -0.04 0.00 -0.30 -0.04 1.46 1.08 1d9pA7 LYS 19 HG3 0.17 -0.06 -0.05 -0.04 1.46 1.48 1d9pA7 LYS 19 HD2 0.10 -0.05 -0.00 -0.04 1.69 1.69 1d9pA7 LYS 19 HD3 0.04 0.03 0.07 -0.04 1.68 1.77 1d9pA7 LYS 19 HE2 -0.05 0.11 -0.03 -0.04 2.99 2.97 1d9pA7 LYS 19 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 1d9pA7 PHE 20 H 0.11 0.18 -0.06 -0.55 8.34 8.03 1d9pA7 PHE 20 HA -0.01 0.14 0.41 -0.75 4.62 4.41 1d9pA7 PHE 20 HB2 -0.00 -0.01 -0.17 -0.04 3.15 2.92 1d9pA7 PHE 20 HB3 -0.01 -0.04 0.03 -0.04 3.06 3.01 1d9pA7 PHE 20 HD2 -0.00 -0.09 -0.15 -0.04 7.28 7.00 1d9pA7 PHE 20 HE2 -0.00 -0.05 0.01 -0.04 7.38 7.30 1d9pA7 PHE 20 HZ -0.00 -0.05 0.02 -0.04 7.32 7.24