============================================================================= 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 10.645 -2.629 -5.897 -99.200 -91.000 PHE 13 1.000 -4.769 1.175 6.175 -99.200 -91.000 HIS 15 0.900 -10.793 -3.776 -2.939 -99.200 -91.000 PHE 20 1.000 -18.688 1.124 4.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA2 LYS 1 HA 0.06 -0.08 0.21 -0.75 4.32 3.76 1d9pA2 LYS 1 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1d9pA2 LYS 1 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 1d9pA2 LYS 1 HG2 -0.13 0.01 -0.01 -0.04 1.46 1.29 1d9pA2 LYS 1 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1d9pA2 LYS 1 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.58 1d9pA2 LYS 1 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.57 1d9pA2 LYS 1 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1d9pA2 LYS 1 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1d9pA2 LEU 2 H 0.09 0.06 0.09 -0.55 8.37 8.08 1d9pA2 LEU 2 HA 0.05 0.09 0.42 -0.75 4.35 4.15 1d9pA2 LEU 2 HB2 0.09 0.03 0.16 -0.04 1.64 1.88 1d9pA2 LEU 2 HB3 0.09 -0.14 -0.02 -0.04 1.64 1.53 1d9pA2 LEU 2 HG 0.04 -0.02 0.05 -0.04 1.64 1.68 1d9pA2 LEU 2 HD13 0.03 0.01 -0.03 -0.04 0.93 0.91 1d9pA2 LEU 2 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1d9pA2 LYS 3 H 0.05 0.18 0.11 -0.55 8.42 8.21 1d9pA2 LYS 3 HA 0.04 0.18 0.72 -0.75 4.32 4.51 1d9pA2 LYS 3 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1d9pA2 LYS 3 HB3 0.03 -0.00 0.23 -0.04 1.79 2.01 1d9pA2 LYS 3 HG2 0.00 -0.03 0.10 -0.04 1.46 1.49 1d9pA2 LYS 3 HG3 -0.02 0.04 0.06 -0.04 1.46 1.50 1d9pA2 LYS 3 HD2 -0.02 0.05 0.01 -0.04 1.69 1.68 1d9pA2 LYS 3 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1d9pA2 LYS 3 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1d9pA2 LYS 3 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1d9pA2 LEU 4 H 0.19 0.27 -0.55 -0.55 8.37 7.73 1d9pA2 LEU 4 HA 0.07 0.22 0.77 -0.75 4.35 4.65 1d9pA2 LEU 4 HB2 0.06 0.03 -0.07 -0.04 1.64 1.63 1d9pA2 LEU 4 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1d9pA2 LEU 4 HG 0.05 -0.11 -0.35 -0.04 1.64 1.18 1d9pA2 LEU 4 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1d9pA2 LEU 4 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1d9pA2 PHE 5 H 0.41 0.19 -0.17 -0.55 8.34 8.22 1d9pA2 PHE 5 HA -0.00 0.08 0.34 -0.75 4.62 4.29 1d9pA2 PHE 5 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 1d9pA2 PHE 5 HB3 -0.00 0.06 -0.05 -0.04 3.06 3.02 1d9pA2 PHE 5 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.22 1d9pA2 PHE 5 HE2 -0.00 0.01 0.01 -0.04 7.38 7.35 1d9pA2 PHE 5 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1d9pA2 LYS 6 H 0.16 0.13 -0.29 -0.55 8.42 7.86 1d9pA2 LYS 6 HA 0.05 0.12 0.56 -0.75 4.32 4.30 1d9pA2 LYS 6 HB2 0.04 0.05 -0.04 -0.04 1.87 1.89 1d9pA2 LYS 6 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1d9pA2 LYS 6 HG2 0.11 -0.04 -0.12 -0.04 1.46 1.37 1d9pA2 LYS 6 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 1d9pA2 LYS 6 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1d9pA2 LYS 6 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1d9pA2 LYS 6 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1d9pA2 LYS 6 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1d9pA2 LYS 7 H 0.05 0.14 -0.51 -0.55 8.42 7.55 1d9pA2 LYS 7 HA 0.01 0.10 0.48 -0.75 4.32 4.16 1d9pA2 LYS 7 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 1d9pA2 LYS 7 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 1d9pA2 LYS 7 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1d9pA2 LYS 7 HG3 0.02 0.02 0.12 -0.04 1.46 1.58 1d9pA2 LYS 7 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 1d9pA2 LYS 7 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1d9pA2 LYS 7 HE2 0.02 0.04 0.04 -0.04 2.99 3.05 1d9pA2 LYS 7 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1d9pA2 ILE 8 H -0.00 0.23 -0.66 -0.55 8.25 7.26 1d9pA2 ILE 8 HA -0.02 0.08 0.45 -0.75 4.18 3.94 1d9pA2 ILE 8 HB -0.05 0.03 0.13 -0.04 1.89 1.97 1d9pA2 ILE 8 HG12 -0.05 0.26 -0.01 -0.04 1.49 1.65 1d9pA2 ILE 8 HG13 -0.16 0.00 0.06 -0.04 1.21 1.06 1d9pA2 ILE 8 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1d9pA2 ILE 8 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 1d9pA2 GLY 9 H -0.01 0.21 -0.06 -0.55 8.43 8.02 1d9pA2 GLY 9 HA2 -0.01 0.04 0.37 -0.51 4.01 3.91 1d9pA2 GLY 9 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1d9pA2 ILE 10 H -0.01 0.12 -0.90 -0.55 8.25 6.90 1d9pA2 ILE 10 HA -0.04 0.12 0.76 -0.75 4.18 4.27 1d9pA2 ILE 10 HB -0.03 0.06 0.06 -0.04 1.89 1.94 1d9pA2 ILE 10 HG12 -0.14 0.02 -0.04 -0.04 1.49 1.29 1d9pA2 ILE 10 HG13 -0.13 0.04 -0.26 -0.04 1.21 0.82 1d9pA2 ILE 10 HG23 -0.14 -0.02 0.07 -0.04 0.93 0.80 1d9pA2 ILE 10 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1d9pA2 GLY 11 H 0.04 0.36 -0.32 -0.55 8.43 7.96 1d9pA2 GLY 11 HA2 0.06 0.19 0.79 -0.51 4.01 4.54 1d9pA2 GLY 11 HA3 0.04 0.09 0.36 -0.51 4.01 3.99 1d9pA2 LYS 12 H 0.09 0.22 0.09 -0.55 8.42 8.26 1d9pA2 LYS 12 HA 0.11 0.03 0.39 -0.75 4.32 4.11 1d9pA2 LYS 12 HB2 0.10 0.04 0.17 -0.04 1.87 2.14 1d9pA2 LYS 12 HB3 0.12 0.06 -0.05 -0.04 1.79 1.88 1d9pA2 LYS 12 HG2 0.09 -0.03 0.10 -0.04 1.46 1.58 1d9pA2 LYS 12 HG3 0.06 0.04 0.07 -0.04 1.46 1.58 1d9pA2 LYS 12 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1d9pA2 LYS 12 HD3 0.05 0.04 0.02 -0.04 1.68 1.74 1d9pA2 LYS 12 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 1d9pA2 LYS 12 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1d9pA2 PHE 13 H 0.29 0.07 -0.66 -0.55 8.34 7.49 1d9pA2 PHE 13 HA 0.03 0.04 0.27 -0.75 4.62 4.20 1d9pA2 PHE 13 HB2 0.02 -0.06 -0.09 -0.04 3.15 2.98 1d9pA2 PHE 13 HB3 0.02 0.10 -0.14 -0.04 3.06 2.99 1d9pA2 PHE 13 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 1d9pA2 PHE 13 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 1d9pA2 PHE 13 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1d9pA2 LEU 14 H 0.16 0.46 -0.47 -0.55 8.37 7.98 1d9pA2 LEU 14 HA 0.09 0.09 0.46 -0.75 4.35 4.23 1d9pA2 LEU 14 HB2 0.09 0.17 0.25 -0.04 1.64 2.11 1d9pA2 LEU 14 HB3 0.07 -0.03 0.03 -0.04 1.64 1.68 1d9pA2 LEU 14 HG 0.06 -0.02 0.08 -0.04 1.64 1.72 1d9pA2 LEU 14 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1d9pA2 LEU 14 HD23 0.13 -0.03 0.12 -0.04 0.89 1.07 1d9pA2 HIS 15 H 0.16 0.27 0.03 -0.55 8.41 8.32 1d9pA2 HIS 15 HA 0.01 0.06 0.37 -0.75 4.63 4.32 1d9pA2 HIS 15 HB2 0.01 0.02 0.16 -0.04 3.26 3.41 1d9pA2 HIS 15 HB3 0.00 -0.03 0.20 -0.04 3.20 3.33 1d9pA2 HIS 15 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1d9pA2 HIS 15 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 1d9pA2 SER 16 H 0.03 0.42 -0.05 -0.55 8.46 8.32 1d9pA2 SER 16 HA -0.18 -0.00 0.32 -0.75 4.49 3.86 1d9pA2 SER 16 HB2 -0.15 -0.01 0.02 -0.04 3.95 3.76 1d9pA2 SER 16 HB3 -0.10 -0.04 0.09 -0.04 3.93 3.83 1d9pA2 ALA 17 H -0.01 0.21 -1.15 -0.55 8.40 6.90 1d9pA2 ALA 17 HA -0.02 -0.01 0.66 -0.75 4.34 4.21 1d9pA2 ALA 17 HB3 -0.01 0.07 0.18 -0.04 1.41 1.62 1d9pA2 LYS 18 H 0.05 0.60 0.18 -0.55 8.42 8.70 1d9pA2 LYS 18 HA 0.05 0.04 0.50 -0.75 4.32 4.14 1d9pA2 LYS 18 HB2 0.10 -0.02 0.08 -0.04 1.87 1.99 1d9pA2 LYS 18 HB3 0.19 0.01 0.12 -0.04 1.79 2.07 1d9pA2 LYS 18 HG2 0.08 0.01 0.12 -0.04 1.46 1.62 1d9pA2 LYS 18 HG3 0.06 -0.01 0.09 -0.04 1.46 1.55 1d9pA2 LYS 18 HD2 0.05 -0.02 0.01 -0.04 1.69 1.68 1d9pA2 LYS 18 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.68 1d9pA2 LYS 18 HE2 0.23 -0.01 -0.02 -0.04 2.99 3.14 1d9pA2 LYS 18 HE3 0.10 0.02 -0.01 -0.04 2.99 3.06 1d9pA2 LYS 19 H 0.01 0.12 -0.65 -0.55 8.42 7.35 1d9pA2 LYS 19 HA 0.06 0.15 0.81 -0.75 4.32 4.59 1d9pA2 LYS 19 HB2 -0.06 0.04 0.01 -0.04 1.87 1.82 1d9pA2 LYS 19 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.66 1d9pA2 LYS 19 HG2 -0.11 0.14 -0.24 -0.04 1.46 1.21 1d9pA2 LYS 19 HG3 -0.36 -0.08 -0.15 -0.04 1.46 0.83 1d9pA2 LYS 19 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 1d9pA2 LYS 19 HD3 0.07 0.01 -0.23 -0.04 1.68 1.49 1d9pA2 LYS 19 HE2 -0.22 -0.05 -0.08 -0.04 2.99 2.60 1d9pA2 LYS 19 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1d9pA2 PHE 20 H 0.12 0.24 -0.08 -0.55 8.34 8.07 1d9pA2 PHE 20 HA -0.04 0.19 0.67 -0.75 4.62 4.69 1d9pA2 PHE 20 HB2 -0.07 -0.01 -0.05 -0.04 3.15 2.98 1d9pA2 PHE 20 HB3 -0.06 -0.01 0.09 -0.04 3.06 3.04 1d9pA2 PHE 20 HD2 -0.04 0.19 -0.03 -0.04 7.28 7.36 1d9pA2 PHE 20 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.30 1d9pA2 PHE 20 HZ -0.02 -0.03 0.01 -0.04 7.32 7.23