============================================================================= 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 11.471 -6.395 -15.350 -99.200 -91.000 PHE 13 1.000 -8.213 -3.893 -4.769 -99.200 -91.000 HIS 15 0.900 -3.080 3.678 2.170 -99.200 -91.000 PHE 20 1.000 -14.905 7.176 -3.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA2 LYS 1 HA 0.00 -0.02 0.15 -0.75 4.32 3.70 1d9oA2 LYS 1 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 1d9oA2 LYS 1 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1d9oA2 LYS 1 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1d9oA2 LYS 1 HG3 0.00 0.00 0.01 -0.04 1.46 1.44 1d9oA2 LYS 1 HD2 0.00 -0.00 0.06 -0.04 1.69 1.71 1d9oA2 LYS 1 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1d9oA2 LYS 1 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1d9oA2 LYS 1 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1d9oA2 ALA 2 H 0.01 0.26 0.06 -0.55 8.40 8.18 1d9oA2 ALA 2 HA -0.01 0.12 0.81 -0.75 4.34 4.51 1d9oA2 ALA 2 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1d9oA2 LYS 3 H -0.01 0.27 0.07 -0.55 8.42 8.20 1d9oA2 LYS 3 HA 0.01 0.07 0.72 -0.75 4.32 4.38 1d9oA2 LYS 3 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1d9oA2 LYS 3 HB3 0.04 -0.06 -0.05 -0.04 1.79 1.68 1d9oA2 LYS 3 HG2 0.04 0.19 0.06 -0.04 1.46 1.71 1d9oA2 LYS 3 HG3 0.02 0.01 -0.49 -0.04 1.46 0.96 1d9oA2 LYS 3 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.58 1d9oA2 LYS 3 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.66 1d9oA2 LYS 3 HE2 0.02 0.06 -0.10 -0.04 2.99 2.93 1d9oA2 LYS 3 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1d9oA2 LEU 4 H -0.12 0.17 0.10 -0.55 8.37 7.97 1d9oA2 LEU 4 HA -0.06 0.24 0.82 -0.75 4.35 4.60 1d9oA2 LEU 4 HB2 -0.14 0.02 0.13 -0.04 1.64 1.61 1d9oA2 LEU 4 HB3 -0.12 0.04 -0.16 -0.04 1.64 1.36 1d9oA2 LEU 4 HG -0.61 0.03 -0.28 -0.04 1.64 0.74 1d9oA2 LEU 4 HD13 -0.24 0.01 -0.04 -0.04 0.93 0.62 1d9oA2 LEU 4 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.50 1d9oA2 PHE 5 H 0.07 0.09 0.01 -0.55 8.34 7.95 1d9oA2 PHE 5 HA 0.00 0.18 0.63 -0.75 4.62 4.68 1d9oA2 PHE 5 HB2 0.00 -0.03 0.13 -0.04 3.15 3.21 1d9oA2 PHE 5 HB3 0.00 0.05 0.22 -0.04 3.06 3.28 1d9oA2 PHE 5 HD2 0.00 0.02 0.06 -0.04 7.28 7.32 1d9oA2 PHE 5 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 1d9oA2 PHE 5 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 1d9oA2 LYS 6 H 0.06 0.13 -0.91 -0.55 8.42 7.14 1d9oA2 LYS 6 HA 0.07 0.18 0.66 -0.75 4.32 4.47 1d9oA2 LYS 6 HB2 0.07 -0.09 -0.30 -0.04 1.87 1.51 1d9oA2 LYS 6 HB3 0.04 0.00 0.15 -0.04 1.79 1.94 1d9oA2 LYS 6 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 1d9oA2 LYS 6 HG3 0.05 0.11 0.09 -0.04 1.46 1.67 1d9oA2 LYS 6 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.56 1d9oA2 LYS 6 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1d9oA2 LYS 6 HE2 0.05 0.10 -0.00 -0.04 2.99 3.09 1d9oA2 LYS 6 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.88 1d9oA2 LYS 7 H 0.05 0.28 -0.00 -0.55 8.42 8.20 1d9oA2 LYS 7 HA 0.02 0.12 0.82 -0.75 4.32 4.53 1d9oA2 LYS 7 HB2 0.01 0.00 -0.24 -0.04 1.87 1.60 1d9oA2 LYS 7 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1d9oA2 LYS 7 HG2 0.01 -0.01 0.12 -0.04 1.46 1.55 1d9oA2 LYS 7 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1d9oA2 LYS 7 HD2 0.02 0.08 -0.32 -0.04 1.69 1.43 1d9oA2 LYS 7 HD3 0.02 -0.25 -0.07 -0.04 1.68 1.34 1d9oA2 LYS 7 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1d9oA2 LYS 7 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1d9oA2 ILE 8 H 0.03 0.04 0.14 -0.55 8.25 7.91 1d9oA2 ILE 8 HA 0.03 0.31 0.95 -0.75 4.18 4.72 1d9oA2 ILE 8 HB 0.04 -0.25 0.19 -0.04 1.89 1.82 1d9oA2 ILE 8 HG12 0.03 0.19 -0.42 -0.04 1.49 1.24 1d9oA2 ILE 8 HG13 0.03 -0.03 -0.19 -0.04 1.21 0.98 1d9oA2 ILE 8 HG23 0.03 0.02 0.00 -0.04 0.93 0.94 1d9oA2 ILE 8 HD13 0.02 0.02 -0.05 -0.04 0.88 0.83 1d9oA2 GLY 9 H 0.04 0.07 0.18 -0.55 8.43 8.18 1d9oA2 GLY 9 HA2 0.05 0.05 0.41 -0.51 4.01 4.02 1d9oA2 GLY 9 HA3 0.07 0.29 0.63 -0.51 4.01 4.48 1d9oA2 ILE 10 H 0.08 0.22 -0.77 -0.55 8.25 7.23 1d9oA2 ILE 10 HA 0.32 0.20 0.65 -0.75 4.18 4.59 1d9oA2 ILE 10 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 1d9oA2 ILE 10 HG12 0.07 0.04 -0.07 -0.04 1.49 1.49 1d9oA2 ILE 10 HG13 0.07 0.10 -0.05 -0.04 1.21 1.29 1d9oA2 ILE 10 HG23 -0.12 0.02 0.06 -0.04 0.93 0.85 1d9oA2 ILE 10 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1d9oA2 GLY 11 H 0.08 -0.06 -0.22 -0.55 8.43 7.69 1d9oA2 GLY 11 HA2 0.05 0.20 0.49 -0.51 4.01 4.24 1d9oA2 GLY 11 HA3 0.04 0.04 0.30 -0.51 4.01 3.89 1d9oA2 LYS 12 H 0.08 0.07 -0.09 -0.55 8.42 7.92 1d9oA2 LYS 12 HA 0.10 0.15 0.49 -0.75 4.32 4.30 1d9oA2 LYS 12 HB2 0.06 0.08 0.01 -0.04 1.87 1.98 1d9oA2 LYS 12 HB3 0.12 0.03 0.14 -0.04 1.79 2.04 1d9oA2 LYS 12 HG2 0.02 0.06 -0.05 -0.04 1.46 1.46 1d9oA2 LYS 12 HG3 0.04 -0.14 0.06 -0.04 1.46 1.39 1d9oA2 LYS 12 HD2 0.06 0.05 0.02 -0.04 1.69 1.78 1d9oA2 LYS 12 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1d9oA2 LYS 12 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1d9oA2 LYS 12 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 1d9oA2 PHE 13 H 0.23 0.10 -1.13 -0.55 8.34 6.99 1d9oA2 PHE 13 HA 0.03 0.09 0.34 -0.75 4.62 4.33 1d9oA2 PHE 13 HB2 0.02 -0.07 0.11 -0.04 3.15 3.18 1d9oA2 PHE 13 HB3 0.03 0.04 0.07 -0.04 3.06 3.16 1d9oA2 PHE 13 HD2 0.02 0.02 -0.16 -0.04 7.28 7.12 1d9oA2 PHE 13 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1d9oA2 PHE 13 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1d9oA2 LEU 14 H 0.25 0.27 -0.15 -0.55 8.37 8.20 1d9oA2 LEU 14 HA 0.21 0.09 0.40 -0.75 4.35 4.29 1d9oA2 LEU 14 HB2 0.12 0.06 0.05 -0.04 1.64 1.83 1d9oA2 LEU 14 HB3 0.10 0.02 0.07 -0.04 1.64 1.80 1d9oA2 LEU 14 HG 0.15 -0.07 0.02 -0.04 1.64 1.70 1d9oA2 LEU 14 HD13 0.04 0.02 0.05 -0.04 0.93 1.00 1d9oA2 LEU 14 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1d9oA2 HIS 15 H 0.21 0.07 -0.84 -0.55 8.41 7.31 1d9oA2 HIS 15 HA 0.04 0.13 0.54 -0.75 4.63 4.58 1d9oA2 HIS 15 HB2 0.04 -0.04 0.09 -0.04 3.26 3.32 1d9oA2 HIS 15 HB3 0.02 0.02 0.20 -0.04 3.20 3.40 1d9oA2 HIS 15 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 1d9oA2 HIS 15 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1d9oA2 SER 16 H 0.07 0.59 0.14 -0.55 8.46 8.71 1d9oA2 SER 16 HA -0.09 0.01 0.38 -0.75 4.49 4.04 1d9oA2 SER 16 HB2 -0.11 0.05 -0.00 -0.04 3.95 3.84 1d9oA2 SER 16 HB3 -0.07 -0.03 0.13 -0.04 3.93 3.92 1d9oA2 ALA 17 H 0.03 0.07 -1.04 -0.55 8.40 6.92 1d9oA2 ALA 17 HA 0.03 0.08 0.47 -0.75 4.34 4.17 1d9oA2 ALA 17 HB3 0.10 0.03 0.06 -0.04 1.41 1.57 1d9oA2 LYS 18 H 0.05 0.33 -0.04 -0.55 8.42 8.20 1d9oA2 LYS 18 HA 0.02 0.04 0.37 -0.75 4.32 3.99 1d9oA2 LYS 18 HB2 0.05 0.00 0.17 -0.04 1.87 2.05 1d9oA2 LYS 18 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1d9oA2 LYS 18 HG2 0.02 -0.05 0.04 -0.04 1.46 1.44 1d9oA2 LYS 18 HG3 0.01 0.04 0.18 -0.04 1.46 1.64 1d9oA2 LYS 18 HD2 0.03 0.00 0.04 -0.04 1.69 1.73 1d9oA2 LYS 18 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1d9oA2 LYS 18 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1d9oA2 LYS 18 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1d9oA2 LYS 19 H -0.01 0.07 -1.02 -0.55 8.42 6.91 1d9oA2 LYS 19 HA -0.04 0.03 0.52 -0.75 4.32 4.07 1d9oA2 LYS 19 HB2 -0.12 0.16 0.05 -0.04 1.87 1.92 1d9oA2 LYS 19 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 1d9oA2 LYS 19 HG2 -0.08 0.01 0.00 -0.04 1.46 1.35 1d9oA2 LYS 19 HG3 -0.17 -0.06 -0.05 -0.04 1.46 1.13 1d9oA2 LYS 19 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 1d9oA2 LYS 19 HD3 0.02 0.05 -0.22 -0.04 1.68 1.49 1d9oA2 LYS 19 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1d9oA2 LYS 19 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1d9oA2 PHE 20 H 0.14 0.32 -0.03 -0.55 8.34 8.22 1d9oA2 PHE 20 HA -0.03 0.09 0.38 -0.75 4.62 4.30 1d9oA2 PHE 20 HB2 -0.05 -0.06 0.07 -0.04 3.15 3.08 1d9oA2 PHE 20 HB3 -0.05 0.13 0.16 -0.04 3.06 3.26 1d9oA2 PHE 20 HD2 -0.03 0.02 0.03 -0.04 7.28 7.26 1d9oA2 PHE 20 HE2 -0.02 -0.02 0.02 -0.04 7.38 7.32 1d9oA2 PHE 20 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25