============================================================================= 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 -9.868 0.461 -5.827 -99.200 -91.000 PHE 13 1.000 4.913 5.923 -0.367 -99.200 -91.000 HIS 15 0.900 7.146 -4.705 -2.686 -99.200 -91.000 PHE 20 1.000 16.737 2.991 -3.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA8 LYS 1 HA 0.00 -0.08 0.22 -0.75 4.32 3.71 1f0gA8 LYS 1 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1f0gA8 LYS 1 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1f0gA8 LYS 1 HG2 0.00 -0.02 -0.16 -0.04 1.46 1.24 1f0gA8 LYS 1 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1f0gA8 LYS 1 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1f0gA8 LYS 1 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.49 1f0gA8 LYS 1 HE2 0.01 -0.04 -0.13 -0.04 2.99 2.78 1f0gA8 LYS 1 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1f0gA8 LEU 2 H 0.02 0.18 0.12 -0.55 8.37 8.13 1f0gA8 LEU 2 HA 0.03 0.18 0.84 -0.75 4.35 4.65 1f0gA8 LEU 2 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1f0gA8 LEU 2 HB3 0.09 -0.16 -0.01 -0.04 1.64 1.52 1f0gA8 LEU 2 HG 0.03 0.11 0.08 -0.04 1.64 1.82 1f0gA8 LEU 2 HD13 0.03 0.07 -0.24 -0.04 0.93 0.75 1f0gA8 LEU 2 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1f0gA8 LYS 3 H 0.04 0.25 0.05 -0.55 8.42 8.20 1f0gA8 LYS 3 HA 0.05 0.19 0.91 -0.75 4.32 4.72 1f0gA8 LYS 3 HB2 0.02 0.03 -0.03 -0.04 1.87 1.85 1f0gA8 LYS 3 HB3 0.03 0.03 0.21 -0.04 1.79 2.02 1f0gA8 LYS 3 HG2 0.03 -0.05 0.10 -0.04 1.46 1.50 1f0gA8 LYS 3 HG3 0.02 0.05 0.02 -0.04 1.46 1.50 1f0gA8 LYS 3 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1f0gA8 LYS 3 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1f0gA8 LYS 3 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1f0gA8 LYS 3 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1f0gA8 LEU 4 H 0.11 0.19 -0.17 -0.55 8.37 7.96 1f0gA8 LEU 4 HA 0.05 0.27 0.90 -0.75 4.35 4.82 1f0gA8 LEU 4 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1f0gA8 LEU 4 HB3 0.04 0.00 -0.08 -0.04 1.64 1.56 1f0gA8 LEU 4 HG 0.01 -0.04 -0.34 -0.04 1.64 1.23 1f0gA8 LEU 4 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 1f0gA8 LEU 4 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1f0gA8 PHE 5 H 0.25 0.15 -0.01 -0.55 8.34 8.18 1f0gA8 PHE 5 HA 0.01 0.10 0.35 -0.75 4.62 4.33 1f0gA8 PHE 5 HB2 0.01 0.02 0.14 -0.04 3.15 3.27 1f0gA8 PHE 5 HB3 0.01 0.06 -0.06 -0.04 3.06 3.03 1f0gA8 PHE 5 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.22 1f0gA8 PHE 5 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 1f0gA8 PHE 5 HZ 0.00 0.03 0.01 -0.04 7.32 7.31 1f0gA8 LYS 6 H 0.13 0.07 -0.68 -0.55 8.42 7.39 1f0gA8 LYS 6 HA 0.08 0.10 0.50 -0.75 4.32 4.24 1f0gA8 LYS 6 HB2 0.07 -0.01 -0.02 -0.04 1.87 1.88 1f0gA8 LYS 6 HB3 0.05 0.07 -0.05 -0.04 1.79 1.81 1f0gA8 LYS 6 HG2 0.06 0.02 0.05 -0.04 1.46 1.54 1f0gA8 LYS 6 HG3 0.09 -0.02 -0.04 -0.04 1.46 1.45 1f0gA8 LYS 6 HD2 0.05 0.02 -0.02 -0.04 1.69 1.69 1f0gA8 LYS 6 HD3 0.04 0.03 -0.00 -0.04 1.68 1.70 1f0gA8 LYS 6 HE2 0.05 0.00 -0.01 -0.04 2.99 2.98 1f0gA8 LYS 6 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1f0gA8 LYS 7 H 0.02 0.76 -0.31 -0.55 8.42 8.34 1f0gA8 LYS 7 HA 0.01 0.12 0.57 -0.75 4.32 4.26 1f0gA8 LYS 7 HB2 0.01 -0.06 0.18 -0.04 1.87 1.97 1f0gA8 LYS 7 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1f0gA8 LYS 7 HG2 0.00 -0.00 0.14 -0.04 1.46 1.55 1f0gA8 LYS 7 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 1f0gA8 LYS 7 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1f0gA8 LYS 7 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1f0gA8 LYS 7 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1f0gA8 LYS 7 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1f0gA8 ILE 8 H -0.05 0.24 -0.43 -0.55 8.25 7.47 1f0gA8 ILE 8 HA -0.04 0.19 0.88 -0.75 4.18 4.47 1f0gA8 ILE 8 HB -0.23 0.10 0.01 -0.04 1.89 1.73 1f0gA8 ILE 8 HG12 -0.07 0.10 -0.36 -0.04 1.49 1.12 1f0gA8 ILE 8 HG13 -0.12 0.04 -0.17 -0.04 1.21 0.92 1f0gA8 ILE 8 HG23 -0.10 -0.01 0.07 -0.04 0.93 0.85 1f0gA8 ILE 8 HD13 -0.17 0.00 -0.06 -0.04 0.88 0.61 1f0gA8 GLY 9 H -0.01 0.17 -0.11 -0.55 8.43 7.93 1f0gA8 GLY 9 HA2 -0.01 0.12 0.53 -0.51 4.01 4.14 1f0gA8 GLY 9 HA3 0.03 0.09 0.36 -0.51 4.01 3.97 1f0gA8 ILE 10 H 0.03 0.11 -0.52 -0.55 8.25 7.32 1f0gA8 ILE 10 HA 0.18 0.19 0.83 -0.75 4.18 4.63 1f0gA8 ILE 10 HB 0.05 0.07 -0.05 -0.04 1.89 1.92 1f0gA8 ILE 10 HG12 0.11 0.04 -0.07 -0.04 1.49 1.53 1f0gA8 ILE 10 HG13 0.08 -0.11 -0.47 -0.04 1.21 0.66 1f0gA8 ILE 10 HG23 0.06 0.00 0.07 -0.04 0.93 1.02 1f0gA8 ILE 10 HD13 0.04 0.02 -0.02 -0.04 0.88 0.87 1f0gA8 GLY 11 H 0.03 0.28 -0.35 -0.55 8.43 7.85 1f0gA8 GLY 11 HA2 0.05 0.17 0.60 -0.51 4.01 4.32 1f0gA8 GLY 11 HA3 0.03 0.12 0.32 -0.51 4.01 3.97 1f0gA8 LYS 12 H 0.05 0.16 -0.19 -0.55 8.42 7.89 1f0gA8 LYS 12 HA 0.11 0.17 0.57 -0.75 4.32 4.41 1f0gA8 LYS 12 HB2 -0.02 0.05 0.05 -0.04 1.87 1.92 1f0gA8 LYS 12 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 1f0gA8 LYS 12 HG2 -0.10 0.01 -0.21 -0.04 1.46 1.12 1f0gA8 LYS 12 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.41 1f0gA8 LYS 12 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.56 1f0gA8 LYS 12 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.58 1f0gA8 LYS 12 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.82 1f0gA8 LYS 12 HE3 -0.13 -0.01 -0.05 -0.04 2.99 2.77 1f0gA8 PHE 13 H 0.18 0.08 -0.37 -0.55 8.34 7.68 1f0gA8 PHE 13 HA 0.03 0.10 0.41 -0.75 4.62 4.40 1f0gA8 PHE 13 HB2 0.01 -0.02 0.11 -0.04 3.15 3.22 1f0gA8 PHE 13 HB3 0.02 0.10 -0.02 -0.04 3.06 3.11 1f0gA8 PHE 13 HD2 0.01 -0.01 0.08 -0.04 7.28 7.32 1f0gA8 PHE 13 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 1f0gA8 PHE 13 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29 1f0gA8 LEU 14 H 0.19 0.24 -0.41 -0.55 8.37 7.84 1f0gA8 LEU 14 HA 0.08 0.07 0.35 -0.75 4.35 4.09 1f0gA8 LEU 14 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1f0gA8 LEU 14 HB3 0.03 0.02 -0.01 -0.04 1.64 1.63 1f0gA8 LEU 14 HG 0.02 0.01 0.04 -0.04 1.64 1.67 1f0gA8 LEU 14 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1f0gA8 LEU 14 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1f0gA8 HIS 15 H 0.21 0.16 -0.96 -0.55 8.41 7.28 1f0gA8 HIS 15 HA 0.04 0.09 0.53 -0.75 4.63 4.54 1f0gA8 HIS 15 HB2 0.03 0.02 0.16 -0.04 3.26 3.44 1f0gA8 HIS 15 HB3 0.03 0.11 0.08 -0.04 3.20 3.37 1f0gA8 HIS 15 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 1f0gA8 HIS 15 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1f0gA8 SER 16 H 0.21 0.37 -0.10 -0.55 8.46 8.39 1f0gA8 SER 16 HA 0.15 0.05 0.36 -0.75 4.49 4.29 1f0gA8 SER 16 HB2 0.05 -0.02 0.12 -0.04 3.95 4.07 1f0gA8 SER 16 HB3 0.27 0.19 0.16 -0.04 3.93 4.51 1f0gA8 ALA 17 H 0.15 0.17 -0.98 -0.55 8.40 7.19 1f0gA8 ALA 17 HA 0.13 0.13 0.74 -0.75 4.34 4.58 1f0gA8 ALA 17 HB3 0.06 0.05 0.02 -0.04 1.41 1.50 1f0gA8 LYS 18 H 0.08 0.29 -0.17 -0.55 8.42 8.06 1f0gA8 LYS 18 HA 0.01 0.10 0.57 -0.75 4.32 4.24 1f0gA8 LYS 18 HB2 -0.07 0.08 0.26 -0.04 1.87 2.10 1f0gA8 LYS 18 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.76 1f0gA8 LYS 18 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 1f0gA8 LYS 18 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.33 1f0gA8 LYS 18 HD2 -0.02 0.01 0.15 -0.04 1.69 1.78 1f0gA8 LYS 18 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 1f0gA8 LYS 18 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1f0gA8 LYS 18 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 1f0gA8 LYS 19 H 0.13 0.04 -0.53 -0.55 8.42 7.51 1f0gA8 LYS 19 HA 0.05 0.18 0.77 -0.75 4.32 4.57 1f0gA8 LYS 19 HB2 0.18 0.05 -0.11 -0.04 1.87 1.94 1f0gA8 LYS 19 HB3 0.19 0.00 -0.08 -0.04 1.79 1.86 1f0gA8 LYS 19 HG2 0.10 -0.03 0.06 -0.04 1.46 1.54 1f0gA8 LYS 19 HG3 0.07 0.06 0.08 -0.04 1.46 1.63 1f0gA8 LYS 19 HD2 0.16 -0.00 -0.06 -0.04 1.69 1.75 1f0gA8 LYS 19 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1f0gA8 LYS 19 HE2 0.11 0.07 -0.10 -0.04 2.99 3.03 1f0gA8 LYS 19 HE3 0.19 -0.04 -0.04 -0.04 2.99 3.06 1f0gA8 PHE 20 H 0.16 -0.01 -0.37 -0.55 8.34 7.57 1f0gA8 PHE 20 HA 0.03 0.10 0.33 -0.75 4.62 4.31 1f0gA8 PHE 20 HB2 0.04 -0.05 -0.52 -0.04 3.15 2.57 1f0gA8 PHE 20 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 1f0gA8 PHE 20 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 1f0gA8 PHE 20 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 1f0gA8 PHE 20 HZ 0.01 -0.03 0.02 -0.04 7.32 7.27