============================================================================= 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 -1.292 -6.659 -8.084 -99.200 -91.000 PHE 13 1.000 -3.575 0.452 6.460 -99.200 -91.000 HIS 15 0.900 -9.475 -3.461 -2.994 -99.200 -91.000 PHE 20 1.000 -18.300 -1.407 3.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA10 LYS 1 HA 0.01 -0.02 0.13 -0.75 4.32 3.68 1d9pA10 LYS 1 HB2 0.01 0.02 -0.10 -0.04 1.87 1.76 1d9pA10 LYS 1 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 1d9pA10 LYS 1 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 1d9pA10 LYS 1 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 1d9pA10 LYS 1 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1d9pA10 LYS 1 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1d9pA10 LYS 1 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1d9pA10 LYS 1 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1d9pA10 LEU 2 H 0.02 0.10 0.05 -0.55 8.37 7.99 1d9pA10 LEU 2 HA 0.02 0.00 0.34 -0.75 4.35 3.96 1d9pA10 LEU 2 HB2 0.02 0.02 0.17 -0.04 1.64 1.81 1d9pA10 LEU 2 HB3 0.03 0.01 0.22 -0.04 1.64 1.86 1d9pA10 LEU 2 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 1d9pA10 LEU 2 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1d9pA10 LEU 2 HD23 0.07 -0.03 -0.00 -0.04 0.89 0.89 1d9pA10 LYS 3 H 0.02 0.25 0.28 -0.55 8.42 8.41 1d9pA10 LYS 3 HA 0.07 0.09 0.89 -0.75 4.32 4.62 1d9pA10 LYS 3 HB2 0.03 -0.19 0.18 -0.04 1.87 1.85 1d9pA10 LYS 3 HB3 0.03 0.14 -0.17 -0.04 1.79 1.75 1d9pA10 LYS 3 HG2 0.01 0.34 0.13 -0.04 1.46 1.91 1d9pA10 LYS 3 HG3 0.01 -0.09 0.16 -0.04 1.46 1.50 1d9pA10 LYS 3 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 1d9pA10 LYS 3 HD3 0.02 -0.17 0.10 -0.04 1.68 1.58 1d9pA10 LYS 3 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1d9pA10 LYS 3 HE3 0.01 0.16 0.04 -0.04 2.99 3.16 1d9pA10 LEU 4 H 0.06 0.24 -0.06 -0.55 8.37 8.06 1d9pA10 LEU 4 HA -0.07 0.21 0.61 -0.75 4.35 4.34 1d9pA10 LEU 4 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1d9pA10 LEU 4 HB3 -0.13 0.01 0.03 -0.04 1.64 1.52 1d9pA10 LEU 4 HG -0.31 -0.01 0.18 -0.04 1.64 1.46 1d9pA10 LEU 4 HD13 -0.09 0.01 0.04 -0.04 0.93 0.85 1d9pA10 LEU 4 HD23 -0.13 0.01 0.02 -0.04 0.89 0.74 1d9pA10 PHE 5 H 0.14 -0.04 -0.40 -0.55 8.34 7.49 1d9pA10 PHE 5 HA -0.01 0.25 0.93 -0.75 4.62 5.03 1d9pA10 PHE 5 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.14 1d9pA10 PHE 5 HB3 -0.02 0.05 -0.03 -0.04 3.06 3.01 1d9pA10 PHE 5 HD2 -0.02 -0.07 -0.03 -0.04 7.28 7.12 1d9pA10 PHE 5 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1d9pA10 PHE 5 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1d9pA10 LYS 6 H 0.15 0.08 0.08 -0.55 8.42 8.17 1d9pA10 LYS 6 HA 0.06 0.08 0.45 -0.75 4.32 4.16 1d9pA10 LYS 6 HB2 0.06 -0.04 0.16 -0.04 1.87 2.01 1d9pA10 LYS 6 HB3 0.03 0.10 -0.01 -0.04 1.79 1.87 1d9pA10 LYS 6 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 1d9pA10 LYS 6 HG3 0.04 0.01 0.06 -0.04 1.46 1.52 1d9pA10 LYS 6 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1d9pA10 LYS 6 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1d9pA10 LYS 6 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1d9pA10 LYS 6 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 1d9pA10 LYS 7 H 0.03 0.10 -0.28 -0.55 8.42 7.72 1d9pA10 LYS 7 HA 0.01 0.11 0.38 -0.75 4.32 4.07 1d9pA10 LYS 7 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 1d9pA10 LYS 7 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.70 1d9pA10 LYS 7 HG2 0.00 0.00 0.09 -0.04 1.46 1.52 1d9pA10 LYS 7 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1d9pA10 LYS 7 HD2 -0.00 0.02 0.09 -0.04 1.69 1.75 1d9pA10 LYS 7 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1d9pA10 LYS 7 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1d9pA10 LYS 7 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1d9pA10 ILE 8 H 0.02 0.17 -0.97 -0.55 8.25 6.92 1d9pA10 ILE 8 HA -0.01 0.15 0.51 -0.75 4.18 4.08 1d9pA10 ILE 8 HB 0.04 -0.06 0.25 -0.04 1.89 2.08 1d9pA10 ILE 8 HG12 -0.03 -0.21 -0.34 -0.04 1.49 0.87 1d9pA10 ILE 8 HG13 -0.15 0.01 0.17 -0.04 1.21 1.20 1d9pA10 ILE 8 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.92 1d9pA10 ILE 8 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 1d9pA10 GLY 9 H 0.04 0.23 0.07 -0.55 8.43 8.23 1d9pA10 GLY 9 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 1d9pA10 GLY 9 HA3 0.03 0.20 0.40 -0.51 4.01 4.13 1d9pA10 ILE 10 H 0.05 -0.06 -0.59 -0.55 8.25 7.11 1d9pA10 ILE 10 HA 0.18 0.23 0.90 -0.75 4.18 4.74 1d9pA10 ILE 10 HB 0.05 -0.01 -0.03 -0.04 1.89 1.86 1d9pA10 ILE 10 HG12 0.08 -0.00 -0.06 -0.04 1.49 1.47 1d9pA10 ILE 10 HG13 0.07 0.05 -0.54 -0.04 1.21 0.75 1d9pA10 ILE 10 HG23 0.08 -0.01 0.03 -0.04 0.93 0.99 1d9pA10 ILE 10 HD13 0.02 0.07 0.03 -0.04 0.88 0.96 1d9pA10 GLY 11 H 0.07 0.02 0.07 -0.55 8.43 8.04 1d9pA10 GLY 11 HA2 0.08 0.13 0.39 -0.51 4.01 4.10 1d9pA10 GLY 11 HA3 0.07 0.09 0.32 -0.51 4.01 3.99 1d9pA10 LYS 12 H 0.07 0.05 -0.60 -0.55 8.42 7.38 1d9pA10 LYS 12 HA 0.10 0.12 0.51 -0.75 4.32 4.31 1d9pA10 LYS 12 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 1d9pA10 LYS 12 HB3 -0.02 0.10 -0.09 -0.04 1.79 1.74 1d9pA10 LYS 12 HG2 0.08 -0.03 0.05 -0.04 1.46 1.52 1d9pA10 LYS 12 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 1d9pA10 LYS 12 HD2 -0.08 0.03 -0.09 -0.04 1.69 1.52 1d9pA10 LYS 12 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1d9pA10 LYS 12 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1d9pA10 LYS 12 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1d9pA10 PHE 13 H 0.19 0.18 -0.22 -0.55 8.34 7.94 1d9pA10 PHE 13 HA 0.04 0.07 0.38 -0.75 4.62 4.35 1d9pA10 PHE 13 HB2 0.03 0.02 0.22 -0.04 3.15 3.37 1d9pA10 PHE 13 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1d9pA10 PHE 13 HD2 0.02 0.01 0.12 -0.04 7.28 7.39 1d9pA10 PHE 13 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 1d9pA10 PHE 13 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 1d9pA10 LEU 14 H 0.21 0.24 -0.39 -0.55 8.37 7.89 1d9pA10 LEU 14 HA 0.13 0.14 0.61 -0.75 4.35 4.48 1d9pA10 LEU 14 HB2 0.12 0.04 0.06 -0.04 1.64 1.82 1d9pA10 LEU 14 HB3 0.11 0.02 -0.02 -0.04 1.64 1.70 1d9pA10 LEU 14 HG 0.05 0.00 -0.08 -0.04 1.64 1.57 1d9pA10 LEU 14 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 1d9pA10 LEU 14 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 1d9pA10 HIS 15 H 0.24 0.16 -0.38 -0.55 8.41 7.89 1d9pA10 HIS 15 HA 0.06 0.07 0.48 -0.75 4.63 4.49 1d9pA10 HIS 15 HB2 0.07 0.33 0.33 -0.04 3.26 3.95 1d9pA10 HIS 15 HB3 0.05 0.02 0.10 -0.04 3.20 3.33 1d9pA10 HIS 15 HD2 0.05 0.00 0.01 -0.04 6.97 6.98 1d9pA10 HIS 15 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 1d9pA10 SER 16 H 0.16 0.52 -0.11 -0.55 8.46 8.48 1d9pA10 SER 16 HA 0.07 0.04 0.30 -0.75 4.49 4.14 1d9pA10 SER 16 HB2 0.03 -0.02 0.07 -0.04 3.95 4.00 1d9pA10 SER 16 HB3 0.10 0.16 0.12 -0.04 3.93 4.26 1d9pA10 ALA 17 H 0.10 0.16 -0.81 -0.55 8.40 7.30 1d9pA10 ALA 17 HA 0.08 0.06 0.53 -0.75 4.34 4.26 1d9pA10 ALA 17 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1d9pA10 LYS 18 H 0.03 0.30 -0.08 -0.55 8.42 8.12 1d9pA10 LYS 18 HA -0.01 0.06 0.48 -0.75 4.32 4.10 1d9pA10 LYS 18 HB2 -0.08 0.04 0.13 -0.04 1.87 1.92 1d9pA10 LYS 18 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 1d9pA10 LYS 18 HG2 0.05 -0.01 0.12 -0.04 1.46 1.58 1d9pA10 LYS 18 HG3 0.09 -0.03 0.05 -0.04 1.46 1.52 1d9pA10 LYS 18 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1d9pA10 LYS 18 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1d9pA10 LYS 18 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1d9pA10 LYS 18 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 1d9pA10 LYS 19 H 0.00 0.09 -0.85 -0.55 8.42 7.11 1d9pA10 LYS 19 HA -0.11 0.14 0.79 -0.75 4.32 4.39 1d9pA10 LYS 19 HB2 -0.13 0.15 -0.09 -0.04 1.87 1.77 1d9pA10 LYS 19 HB3 0.20 0.00 -0.09 -0.04 1.79 1.87 1d9pA10 LYS 19 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.35 1d9pA10 LYS 19 HG3 -0.03 0.01 0.08 -0.04 1.46 1.48 1d9pA10 LYS 19 HD2 -0.27 0.10 -0.16 -0.04 1.69 1.32 1d9pA10 LYS 19 HD3 -0.40 -0.07 -0.10 -0.04 1.68 1.07 1d9pA10 LYS 19 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1d9pA10 LYS 19 HE3 -0.07 0.02 0.02 -0.04 2.99 2.93 1d9pA10 PHE 20 H 0.12 0.16 -0.21 -0.55 8.34 7.85 1d9pA10 PHE 20 HA -0.02 0.15 0.55 -0.75 4.62 4.54 1d9pA10 PHE 20 HB2 -0.01 0.11 -0.04 -0.04 3.15 3.17 1d9pA10 PHE 20 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.04 1d9pA10 PHE 20 HD2 -0.02 -0.07 -0.18 -0.04 7.28 6.98 1d9pA10 PHE 20 HE2 -0.01 -0.05 -0.01 -0.04 7.38 7.27 1d9pA10 PHE 20 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23