============================================================================= 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 9.440 -6.304 -5.892 -99.200 -91.000 PHE 13 1.000 -3.892 -0.115 6.222 -99.200 -91.000 HIS 15 0.900 -10.306 -3.735 -3.002 -99.200 -91.000 PHE 20 1.000 -18.876 0.576 3.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA18 LYS 1 HA 0.08 -0.04 0.17 -0.75 4.32 3.78 1d9pA18 LYS 1 HB2 0.03 -0.01 0.07 -0.04 1.87 1.93 1d9pA18 LYS 1 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 1d9pA18 LYS 1 HG2 0.06 -0.00 0.01 -0.04 1.46 1.48 1d9pA18 LYS 1 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 1d9pA18 LYS 1 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1d9pA18 LYS 1 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1d9pA18 LYS 1 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1d9pA18 LYS 1 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 1d9pA18 LEU 2 H 0.01 0.13 0.11 -0.55 8.37 8.07 1d9pA18 LEU 2 HA -0.05 0.22 0.81 -0.75 4.35 4.57 1d9pA18 LEU 2 HB2 -0.03 0.06 -0.07 -0.04 1.64 1.55 1d9pA18 LEU 2 HB3 -0.09 -0.09 -0.02 -0.04 1.64 1.39 1d9pA18 LEU 2 HG -0.03 0.19 0.02 -0.04 1.64 1.78 1d9pA18 LEU 2 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1d9pA18 LEU 2 HD23 -0.04 -0.06 0.03 -0.04 0.89 0.77 1d9pA18 LYS 3 H -0.13 0.20 0.05 -0.55 8.42 7.99 1d9pA18 LYS 3 HA -0.39 0.18 0.76 -0.75 4.32 4.12 1d9pA18 LYS 3 HB2 -0.11 0.04 0.04 -0.04 1.87 1.80 1d9pA18 LYS 3 HB3 -0.11 0.02 0.18 -0.04 1.79 1.84 1d9pA18 LYS 3 HG2 -0.10 -0.01 0.16 -0.04 1.46 1.48 1d9pA18 LYS 3 HG3 -0.16 -0.02 0.09 -0.04 1.46 1.33 1d9pA18 LYS 3 HD2 -0.06 0.02 0.01 -0.04 1.69 1.63 1d9pA18 LYS 3 HD3 -0.05 0.01 0.04 -0.04 1.68 1.64 1d9pA18 LYS 3 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.90 1d9pA18 LYS 3 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1d9pA18 LEU 4 H -0.49 0.27 -0.53 -0.55 8.37 7.08 1d9pA18 LEU 4 HA -0.15 0.11 0.61 -0.75 4.35 4.16 1d9pA18 LEU 4 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 1d9pA18 LEU 4 HB3 -0.08 0.13 -0.10 -0.04 1.64 1.55 1d9pA18 LEU 4 HG -0.14 -0.21 -0.29 -0.04 1.64 0.96 1d9pA18 LEU 4 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.86 1d9pA18 LEU 4 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1d9pA18 PHE 5 H -0.29 0.18 -0.01 -0.55 8.34 7.67 1d9pA18 PHE 5 HA 0.01 0.20 0.50 -0.75 4.62 4.58 1d9pA18 PHE 5 HB2 0.01 -0.09 0.24 -0.04 3.15 3.27 1d9pA18 PHE 5 HB3 0.01 0.09 0.12 -0.04 3.06 3.24 1d9pA18 PHE 5 HD2 0.01 0.02 0.01 -0.04 7.28 7.27 1d9pA18 PHE 5 HE2 0.01 0.03 0.02 -0.04 7.38 7.39 1d9pA18 PHE 5 HZ 0.00 0.04 0.03 -0.04 7.32 7.36 1d9pA18 LYS 6 H 0.23 0.19 0.11 -0.55 8.42 8.40 1d9pA18 LYS 6 HA 0.09 0.10 0.36 -0.75 4.32 4.12 1d9pA18 LYS 6 HB2 0.08 0.02 0.04 -0.04 1.87 1.97 1d9pA18 LYS 6 HB3 0.06 0.05 0.08 -0.04 1.79 1.93 1d9pA18 LYS 6 HG2 0.12 -0.08 0.12 -0.04 1.46 1.58 1d9pA18 LYS 6 HG3 0.08 0.06 0.06 -0.04 1.46 1.62 1d9pA18 LYS 6 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 1d9pA18 LYS 6 HD3 0.05 0.00 0.04 -0.04 1.68 1.73 1d9pA18 LYS 6 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1d9pA18 LYS 6 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1d9pA18 LYS 7 H 0.06 -0.02 -1.00 -0.55 8.42 6.91 1d9pA18 LYS 7 HA 0.05 0.08 0.22 -0.75 4.32 3.91 1d9pA18 LYS 7 HB2 0.00 -0.06 -0.04 -0.04 1.87 1.73 1d9pA18 LYS 7 HB3 0.00 0.13 -0.15 -0.04 1.79 1.72 1d9pA18 LYS 7 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1d9pA18 LYS 7 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1d9pA18 LYS 7 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1d9pA18 LYS 7 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1d9pA18 LYS 7 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.96 1d9pA18 LYS 7 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1d9pA18 ILE 8 H 0.07 0.67 -0.40 -0.55 8.25 8.04 1d9pA18 ILE 8 HA 0.04 0.06 0.53 -0.75 4.18 4.06 1d9pA18 ILE 8 HB 0.07 0.14 0.12 -0.04 1.89 2.18 1d9pA18 ILE 8 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.39 1d9pA18 ILE 8 HG13 0.05 0.41 0.16 -0.04 1.21 1.78 1d9pA18 ILE 8 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 1d9pA18 ILE 8 HD13 0.05 -0.02 0.04 -0.04 0.88 0.90 1d9pA18 GLY 9 H 0.07 0.31 -0.36 -0.55 8.43 7.90 1d9pA18 GLY 9 HA2 0.06 0.21 0.89 -0.51 4.01 4.66 1d9pA18 GLY 9 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 1d9pA18 ILE 10 H 0.08 0.48 0.09 -0.55 8.25 8.36 1d9pA18 ILE 10 HA 0.28 0.19 0.83 -0.75 4.18 4.73 1d9pA18 ILE 10 HB 0.06 0.02 0.14 -0.04 1.89 2.07 1d9pA18 ILE 10 HG12 0.04 0.04 -0.04 -0.04 1.49 1.48 1d9pA18 ILE 10 HG13 0.09 -0.05 -0.52 -0.04 1.21 0.69 1d9pA18 ILE 10 HG23 0.02 0.00 0.08 -0.04 0.93 0.99 1d9pA18 ILE 10 HD13 0.04 -0.00 0.03 -0.04 0.88 0.91 1d9pA18 GLY 11 H 0.11 0.16 -0.36 -0.55 8.43 7.79 1d9pA18 GLY 11 HA2 0.09 0.19 0.96 -0.51 4.01 4.74 1d9pA18 GLY 11 HA3 0.07 0.32 0.38 -0.51 4.01 4.27 1d9pA18 LYS 12 H 0.06 0.18 0.03 -0.55 8.42 8.14 1d9pA18 LYS 12 HA 0.07 0.06 0.40 -0.75 4.32 4.10 1d9pA18 LYS 12 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1d9pA18 LYS 12 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 1d9pA18 LYS 12 HG2 -0.22 0.01 -0.23 -0.04 1.46 0.98 1d9pA18 LYS 12 HG3 -0.09 -0.04 0.10 -0.04 1.46 1.40 1d9pA18 LYS 12 HD2 -0.10 0.01 0.01 -0.04 1.69 1.58 1d9pA18 LYS 12 HD3 -0.10 0.04 0.01 -0.04 1.68 1.60 1d9pA18 LYS 12 HE2 -0.29 0.01 -0.06 -0.04 2.99 2.61 1d9pA18 LYS 12 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.71 1d9pA18 PHE 13 H 0.20 0.03 -0.87 -0.55 8.34 7.15 1d9pA18 PHE 13 HA 0.03 0.10 0.36 -0.75 4.62 4.35 1d9pA18 PHE 13 HB2 0.03 -0.03 -0.15 -0.04 3.15 2.95 1d9pA18 PHE 13 HB3 0.02 0.06 -0.13 -0.04 3.06 2.97 1d9pA18 PHE 13 HD2 0.02 -0.01 0.01 -0.04 7.28 7.27 1d9pA18 PHE 13 HE2 0.01 0.02 -0.01 -0.04 7.38 7.37 1d9pA18 PHE 13 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1d9pA18 LEU 14 H 0.17 0.41 -0.26 -0.55 8.37 8.15 1d9pA18 LEU 14 HA 0.11 0.11 0.52 -0.75 4.35 4.34 1d9pA18 LEU 14 HB2 0.09 0.07 0.17 -0.04 1.64 1.93 1d9pA18 LEU 14 HB3 0.05 0.01 -0.00 -0.04 1.64 1.66 1d9pA18 LEU 14 HG 0.06 0.01 0.05 -0.04 1.64 1.71 1d9pA18 LEU 14 HD13 0.03 0.01 0.03 -0.04 0.93 0.97 1d9pA18 LEU 14 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1d9pA18 HIS 15 H 0.17 0.22 -0.14 -0.55 8.41 8.12 1d9pA18 HIS 15 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1d9pA18 HIS 15 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 1d9pA18 HIS 15 HB3 0.00 0.03 0.14 -0.04 3.20 3.32 1d9pA18 HIS 15 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 1d9pA18 HIS 15 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 1d9pA18 SER 16 H 0.10 0.38 -0.09 -0.55 8.46 8.32 1d9pA18 SER 16 HA 0.04 0.02 0.29 -0.75 4.49 4.08 1d9pA18 SER 16 HB2 -0.06 0.03 0.12 -0.04 3.95 4.00 1d9pA18 SER 16 HB3 0.02 0.09 -0.01 -0.04 3.93 4.00 1d9pA18 ALA 17 H 0.13 0.13 -1.18 -0.55 8.40 6.93 1d9pA18 ALA 17 HA 0.12 0.02 0.53 -0.75 4.34 4.25 1d9pA18 ALA 17 HB3 0.09 0.05 0.09 -0.04 1.41 1.61 1d9pA18 LYS 18 H 0.10 0.44 0.14 -0.55 8.42 8.54 1d9pA18 LYS 18 HA 0.04 0.01 0.34 -0.75 4.32 3.95 1d9pA18 LYS 18 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 1d9pA18 LYS 18 HB3 0.08 0.08 0.13 -0.04 1.79 2.04 1d9pA18 LYS 18 HG2 0.02 0.04 0.12 -0.04 1.46 1.60 1d9pA18 LYS 18 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1d9pA18 LYS 18 HD2 0.07 0.03 -0.15 -0.04 1.69 1.61 1d9pA18 LYS 18 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1d9pA18 LYS 18 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.87 1d9pA18 LYS 18 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.77 1d9pA18 LYS 19 H 0.15 0.14 -1.00 -0.55 8.42 7.16 1d9pA18 LYS 19 HA 0.11 0.05 0.52 -0.75 4.32 4.24 1d9pA18 LYS 19 HB2 0.17 0.02 -0.05 -0.04 1.87 1.97 1d9pA18 LYS 19 HB3 0.26 0.08 -0.05 -0.04 1.79 2.04 1d9pA18 LYS 19 HG2 0.25 -0.02 -0.03 -0.04 1.46 1.62 1d9pA18 LYS 19 HG3 0.16 0.01 0.04 -0.04 1.46 1.62 1d9pA18 LYS 19 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1d9pA18 LYS 19 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1d9pA18 LYS 19 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 1d9pA18 LYS 19 HE3 0.09 0.01 -0.03 -0.04 2.99 3.01 1d9pA18 PHE 20 H 0.21 0.28 -0.12 -0.55 8.34 8.16 1d9pA18 PHE 20 HA 0.02 0.13 0.52 -0.75 4.62 4.53 1d9pA18 PHE 20 HB2 0.01 0.04 -0.07 -0.04 3.15 3.10 1d9pA18 PHE 20 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 1d9pA18 PHE 20 HD2 0.01 -0.09 -0.27 -0.04 7.28 6.89 1d9pA18 PHE 20 HE2 0.00 -0.05 0.00 -0.04 7.38 7.29 1d9pA18 PHE 20 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24