============================================================================= 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 10.917 -9.923 -9.473 -99.200 -91.000 PHE 13 1.000 -6.504 -5.861 -2.039 -99.200 -91.000 HIS 15 0.900 -3.175 3.399 1.960 -99.200 -91.000 PHE 20 1.000 -11.409 8.422 -3.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA7 LYS 1 HA 0.05 -0.05 0.22 -0.75 4.32 3.79 1d9oA7 LYS 1 HB2 0.04 -0.06 0.08 -0.04 1.87 1.88 1d9oA7 LYS 1 HB3 0.07 0.11 -0.05 -0.04 1.79 1.88 1d9oA7 LYS 1 HG2 0.03 0.00 0.06 -0.04 1.46 1.50 1d9oA7 LYS 1 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1d9oA7 LYS 1 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1d9oA7 LYS 1 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1d9oA7 LYS 1 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1d9oA7 LYS 1 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1d9oA7 ALA 2 H 0.04 0.13 0.08 -0.55 8.40 8.11 1d9oA7 ALA 2 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1d9oA7 ALA 2 HB3 0.03 -0.02 -0.15 -0.04 1.41 1.23 1d9oA7 LYS 3 H -0.05 0.12 0.04 -0.55 8.42 7.98 1d9oA7 LYS 3 HA -0.14 0.21 0.81 -0.75 4.32 4.45 1d9oA7 LYS 3 HB2 -0.13 0.02 0.19 -0.04 1.87 1.91 1d9oA7 LYS 3 HB3 0.01 0.07 -0.10 -0.04 1.79 1.72 1d9oA7 LYS 3 HG2 -0.03 -0.08 -0.03 -0.04 1.46 1.29 1d9oA7 LYS 3 HG3 -0.09 0.02 0.06 -0.04 1.46 1.42 1d9oA7 LYS 3 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 1d9oA7 LYS 3 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1d9oA7 LYS 3 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1d9oA7 LYS 3 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1d9oA7 LEU 4 H -0.32 0.12 0.02 -0.55 8.37 7.63 1d9oA7 LEU 4 HA -0.34 0.23 0.79 -0.75 4.35 4.27 1d9oA7 LEU 4 HB2 -0.11 0.02 0.10 -0.04 1.64 1.60 1d9oA7 LEU 4 HB3 -0.13 0.03 -0.12 -0.04 1.64 1.38 1d9oA7 LEU 4 HG -0.08 -0.09 -0.01 -0.04 1.64 1.41 1d9oA7 LEU 4 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 1d9oA7 LEU 4 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 1d9oA7 PHE 5 H -0.76 -0.03 0.08 -0.55 8.34 7.07 1d9oA7 PHE 5 HA -0.01 0.02 0.35 -0.75 4.62 4.23 1d9oA7 PHE 5 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 1d9oA7 PHE 5 HB3 -0.01 0.07 0.12 -0.04 3.06 3.20 1d9oA7 PHE 5 HD2 -0.01 0.05 -0.10 -0.04 7.28 7.19 1d9oA7 PHE 5 HE2 -0.01 0.10 0.02 -0.04 7.38 7.45 1d9oA7 PHE 5 HZ -0.00 0.02 -0.01 -0.04 7.32 7.28 1d9oA7 LYS 6 H 0.13 0.11 0.04 -0.55 8.42 8.15 1d9oA7 LYS 6 HA 0.11 0.14 0.64 -0.75 4.32 4.45 1d9oA7 LYS 6 HB2 -0.01 0.22 -0.25 -0.04 1.87 1.79 1d9oA7 LYS 6 HB3 0.01 -0.05 0.22 -0.04 1.79 1.93 1d9oA7 LYS 6 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.38 1d9oA7 LYS 6 HG3 0.01 -0.00 0.08 -0.04 1.46 1.51 1d9oA7 LYS 6 HD2 -0.04 0.14 -0.03 -0.04 1.69 1.71 1d9oA7 LYS 6 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1d9oA7 LYS 6 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1d9oA7 LYS 6 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1d9oA7 LYS 7 H 0.11 0.24 -0.07 -0.55 8.42 8.14 1d9oA7 LYS 7 HA 0.01 0.13 0.89 -0.75 4.32 4.60 1d9oA7 LYS 7 HB2 0.04 -0.06 0.01 -0.04 1.87 1.83 1d9oA7 LYS 7 HB3 0.01 0.04 0.13 -0.04 1.79 1.94 1d9oA7 LYS 7 HG2 0.02 0.02 0.00 -0.04 1.46 1.45 1d9oA7 LYS 7 HG3 0.01 0.04 0.11 -0.04 1.46 1.57 1d9oA7 LYS 7 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 1d9oA7 LYS 7 HD3 0.04 -0.15 -0.21 -0.04 1.68 1.32 1d9oA7 LYS 7 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 1d9oA7 LYS 7 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1d9oA7 ILE 8 H 0.01 0.07 0.05 -0.55 8.25 7.83 1d9oA7 ILE 8 HA 0.00 0.28 0.87 -0.75 4.18 4.58 1d9oA7 ILE 8 HB 0.01 -0.10 0.12 -0.04 1.89 1.87 1d9oA7 ILE 8 HG12 0.03 0.29 -0.63 -0.04 1.49 1.13 1d9oA7 ILE 8 HG13 0.04 -0.07 -0.34 -0.04 1.21 0.81 1d9oA7 ILE 8 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1d9oA7 ILE 8 HD13 0.04 0.03 -0.06 -0.04 0.88 0.84 1d9oA7 GLY 9 H -0.00 0.19 0.15 -0.55 8.43 8.23 1d9oA7 GLY 9 HA2 0.01 0.14 0.53 -0.51 4.01 4.18 1d9oA7 GLY 9 HA3 -0.00 0.13 0.35 -0.51 4.01 3.98 1d9oA7 ILE 10 H -0.00 -0.03 -0.63 -0.55 8.25 7.04 1d9oA7 ILE 10 HA -0.00 0.09 0.35 -0.75 4.18 3.87 1d9oA7 ILE 10 HB 0.02 0.07 -0.10 -0.04 1.89 1.84 1d9oA7 ILE 10 HG12 -0.01 -0.30 0.04 -0.04 1.49 1.18 1d9oA7 ILE 10 HG13 -0.01 0.14 0.09 -0.04 1.21 1.39 1d9oA7 ILE 10 HG23 0.04 0.02 0.08 -0.04 0.93 1.03 1d9oA7 ILE 10 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1d9oA7 GLY 11 H 0.02 0.18 -0.70 -0.55 8.43 7.39 1d9oA7 GLY 11 HA2 0.01 0.15 0.60 -0.51 4.01 4.26 1d9oA7 GLY 11 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1d9oA7 LYS 12 H 0.05 0.15 -0.06 -0.55 8.42 8.01 1d9oA7 LYS 12 HA 0.12 0.08 0.53 -0.75 4.32 4.30 1d9oA7 LYS 12 HB2 0.05 -0.02 0.17 -0.04 1.87 2.02 1d9oA7 LYS 12 HB3 0.09 0.04 0.14 -0.04 1.79 2.01 1d9oA7 LYS 12 HG2 0.07 0.03 0.05 -0.04 1.46 1.57 1d9oA7 LYS 12 HG3 0.15 0.00 0.05 -0.04 1.46 1.62 1d9oA7 LYS 12 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 1d9oA7 LYS 12 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1d9oA7 LYS 12 HE2 0.04 0.01 0.00 -0.04 2.99 3.01 1d9oA7 LYS 12 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1d9oA7 PHE 13 H 0.22 0.12 -0.95 -0.55 8.34 7.19 1d9oA7 PHE 13 HA 0.02 0.08 0.30 -0.75 4.62 4.27 1d9oA7 PHE 13 HB2 0.02 0.03 0.10 -0.04 3.15 3.25 1d9oA7 PHE 13 HB3 0.03 -0.00 0.15 -0.04 3.06 3.19 1d9oA7 PHE 13 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 1d9oA7 PHE 13 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1d9oA7 PHE 13 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1d9oA7 LEU 14 H -0.34 0.20 0.05 -0.55 8.37 7.74 1d9oA7 LEU 14 HA -0.26 0.11 0.39 -0.75 4.35 3.83 1d9oA7 LEU 14 HB2 -0.23 0.02 0.12 -0.04 1.64 1.51 1d9oA7 LEU 14 HB3 -0.71 0.02 0.12 -0.04 1.64 1.02 1d9oA7 LEU 14 HG -0.08 -0.07 -0.00 -0.04 1.64 1.44 1d9oA7 LEU 14 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 1d9oA7 LEU 14 HD23 -0.16 0.02 0.03 -0.04 0.89 0.74 1d9oA7 HIS 15 H 0.15 0.06 -1.05 -0.55 8.41 7.02 1d9oA7 HIS 15 HA -0.00 0.06 0.39 -0.75 4.63 4.32 1d9oA7 HIS 15 HB2 0.03 0.21 0.11 -0.04 3.26 3.58 1d9oA7 HIS 15 HB3 0.04 -0.01 0.08 -0.04 3.20 3.26 1d9oA7 HIS 15 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1d9oA7 HIS 15 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1d9oA7 SER 16 H 0.14 0.49 -0.07 -0.55 8.46 8.48 1d9oA7 SER 16 HA 0.05 0.00 0.37 -0.75 4.49 4.16 1d9oA7 SER 16 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1d9oA7 SER 16 HB3 0.06 -0.04 0.15 -0.04 3.93 4.06 1d9oA7 ALA 17 H 0.02 0.09 -1.14 -0.55 8.40 6.83 1d9oA7 ALA 17 HA 0.04 0.15 0.54 -0.75 4.34 4.31 1d9oA7 ALA 17 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1d9oA7 LYS 18 H -0.03 0.39 0.10 -0.55 8.42 8.32 1d9oA7 LYS 18 HA -0.02 0.12 0.59 -0.75 4.32 4.26 1d9oA7 LYS 18 HB2 -0.04 0.02 0.16 -0.04 1.87 1.96 1d9oA7 LYS 18 HB3 -0.05 0.01 0.00 -0.04 1.79 1.71 1d9oA7 LYS 18 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 1d9oA7 LYS 18 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 1d9oA7 LYS 18 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1d9oA7 LYS 18 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 1d9oA7 LYS 18 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1d9oA7 LYS 18 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1d9oA7 LYS 19 H -0.06 0.37 -0.07 -0.55 8.42 8.10 1d9oA7 LYS 19 HA -0.07 0.06 0.51 -0.75 4.32 4.05 1d9oA7 LYS 19 HB2 -0.27 0.23 0.15 -0.04 1.87 1.95 1d9oA7 LYS 19 HB3 -0.05 -0.04 -0.07 -0.04 1.79 1.59 1d9oA7 LYS 19 HG2 -0.09 0.01 0.07 -0.04 1.46 1.41 1d9oA7 LYS 19 HG3 -0.24 -0.04 0.00 -0.04 1.46 1.15 1d9oA7 LYS 19 HD2 -0.14 -0.02 -0.10 -0.04 1.69 1.39 1d9oA7 LYS 19 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1d9oA7 LYS 19 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.88 1d9oA7 LYS 19 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1d9oA7 PHE 20 H 0.12 0.18 -0.51 -0.55 8.34 7.56 1d9oA7 PHE 20 HA -0.03 0.18 0.65 -0.75 4.62 4.67 1d9oA7 PHE 20 HB2 -0.02 -0.12 -0.05 -0.04 3.15 2.91 1d9oA7 PHE 20 HB3 -0.01 0.26 0.15 -0.04 3.06 3.43 1d9oA7 PHE 20 HD2 -0.01 0.00 0.00 -0.04 7.28 7.24 1d9oA7 PHE 20 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.32 1d9oA7 PHE 20 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26