============================================================================= 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 -10.725 4.929 -1.227 -99.200 -91.000 PHE 13 1.000 2.994 4.635 -0.219 -99.200 -91.000 HIS 15 0.900 7.856 -2.816 -7.446 -99.200 -91.000 PHE 20 1.000 14.763 4.375 -2.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA15 LYS 1 HA 0.04 -0.10 0.24 -0.75 4.32 3.74 1f0gA15 LYS 1 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 1f0gA15 LYS 1 HB3 0.06 -0.03 0.06 -0.04 1.79 1.84 1f0gA15 LYS 1 HG2 0.03 -0.02 -0.11 -0.04 1.46 1.32 1f0gA15 LYS 1 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.35 1f0gA15 LYS 1 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1f0gA15 LYS 1 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1f0gA15 LYS 1 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1f0gA15 LYS 1 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1f0gA15 LEU 2 H 0.03 0.06 0.09 -0.55 8.37 8.00 1f0gA15 LEU 2 HA 0.02 0.02 0.35 -0.75 4.35 3.99 1f0gA15 LEU 2 HB2 0.04 0.04 -0.65 -0.04 1.64 1.03 1f0gA15 LEU 2 HB3 0.05 -0.12 0.12 -0.04 1.64 1.65 1f0gA15 LEU 2 HG 0.02 0.02 0.08 -0.04 1.64 1.72 1f0gA15 LEU 2 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 1f0gA15 LEU 2 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1f0gA15 LYS 3 H 0.04 0.14 0.10 -0.55 8.42 8.14 1f0gA15 LYS 3 HA 0.06 0.26 0.87 -0.75 4.32 4.75 1f0gA15 LYS 3 HB2 0.02 0.00 0.01 -0.04 1.87 1.86 1f0gA15 LYS 3 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 1f0gA15 LYS 3 HG2 0.02 -0.03 0.12 -0.04 1.46 1.53 1f0gA15 LYS 3 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 1f0gA15 LYS 3 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1f0gA15 LYS 3 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1f0gA15 LYS 3 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1f0gA15 LYS 3 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1f0gA15 LEU 4 H 0.11 0.41 -0.22 -0.55 8.37 8.13 1f0gA15 LEU 4 HA 0.05 0.13 0.63 -0.75 4.35 4.42 1f0gA15 LEU 4 HB2 0.05 0.15 0.06 -0.04 1.64 1.86 1f0gA15 LEU 4 HB3 0.02 0.01 0.11 -0.04 1.64 1.73 1f0gA15 LEU 4 HG 0.03 -0.07 -0.08 -0.04 1.64 1.48 1f0gA15 LEU 4 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1f0gA15 LEU 4 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 1f0gA15 PHE 5 H 0.29 0.17 -0.48 -0.55 8.34 7.78 1f0gA15 PHE 5 HA 0.00 0.11 0.31 -0.75 4.62 4.29 1f0gA15 PHE 5 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 1f0gA15 PHE 5 HB3 -0.01 0.01 -0.08 -0.04 3.06 2.94 1f0gA15 PHE 5 HD2 -0.01 0.00 0.00 -0.04 7.28 7.24 1f0gA15 PHE 5 HE2 -0.00 0.05 0.00 -0.04 7.38 7.39 1f0gA15 PHE 5 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1f0gA15 LYS 6 H 0.12 0.17 -0.71 -0.55 8.42 7.43 1f0gA15 LYS 6 HA 0.07 0.06 0.53 -0.75 4.32 4.22 1f0gA15 LYS 6 HB2 0.06 0.05 0.03 -0.04 1.87 1.98 1f0gA15 LYS 6 HB3 0.05 0.07 -0.04 -0.04 1.79 1.82 1f0gA15 LYS 6 HG2 0.06 -0.14 0.00 -0.04 1.46 1.34 1f0gA15 LYS 6 HG3 0.04 0.06 -0.02 -0.04 1.46 1.49 1f0gA15 LYS 6 HD2 0.04 -0.01 -0.12 -0.04 1.69 1.55 1f0gA15 LYS 6 HD3 0.05 0.00 -0.07 -0.04 1.68 1.62 1f0gA15 LYS 6 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1f0gA15 LYS 6 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1f0gA15 LYS 7 H 0.03 0.73 -0.21 -0.55 8.42 8.41 1f0gA15 LYS 7 HA 0.02 0.06 0.55 -0.75 4.32 4.20 1f0gA15 LYS 7 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1f0gA15 LYS 7 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 1f0gA15 LYS 7 HG2 0.00 0.02 0.12 -0.04 1.46 1.56 1f0gA15 LYS 7 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 1f0gA15 LYS 7 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1f0gA15 LYS 7 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1f0gA15 LYS 7 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1f0gA15 LYS 7 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1f0gA15 ILE 8 H -0.02 0.18 -0.69 -0.55 8.25 7.16 1f0gA15 ILE 8 HA -0.06 0.17 0.60 -0.75 4.18 4.14 1f0gA15 ILE 8 HB -0.08 -0.00 0.04 -0.04 1.89 1.81 1f0gA15 ILE 8 HG12 -0.14 -0.07 -0.08 -0.04 1.49 1.17 1f0gA15 ILE 8 HG13 -0.45 0.00 0.08 -0.04 1.21 0.80 1f0gA15 ILE 8 HG23 -0.13 0.00 0.06 -0.04 0.93 0.83 1f0gA15 ILE 8 HD13 -0.20 0.02 -0.09 -0.04 0.88 0.56 1f0gA15 GLY 9 H 0.01 0.08 -0.19 -0.55 8.43 7.79 1f0gA15 GLY 9 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 1f0gA15 GLY 9 HA3 0.02 0.26 0.73 -0.51 4.01 4.51 1f0gA15 ILE 10 H 0.05 0.11 0.13 -0.55 8.25 7.99 1f0gA15 ILE 10 HA 0.19 0.11 0.48 -0.75 4.18 4.21 1f0gA15 ILE 10 HB 0.07 0.03 0.20 -0.04 1.89 2.15 1f0gA15 ILE 10 HG12 0.09 0.03 0.02 -0.04 1.49 1.59 1f0gA15 ILE 10 HG13 0.05 -0.02 0.12 -0.04 1.21 1.32 1f0gA15 ILE 10 HG23 0.04 -0.01 0.11 -0.04 0.93 1.03 1f0gA15 ILE 10 HD13 0.09 -0.00 -0.04 -0.04 0.88 0.88 1f0gA15 GLY 11 H 0.07 0.09 -0.55 -0.55 8.43 7.49 1f0gA15 GLY 11 HA2 0.08 0.07 0.42 -0.51 4.01 4.08 1f0gA15 GLY 11 HA3 0.07 0.09 0.28 -0.51 4.01 3.93 1f0gA15 LYS 12 H 0.10 0.37 -0.58 -0.55 8.42 7.76 1f0gA15 LYS 12 HA 0.10 0.11 0.57 -0.75 4.32 4.35 1f0gA15 LYS 12 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 1f0gA15 LYS 12 HB3 0.03 0.09 0.07 -0.04 1.79 1.95 1f0gA15 LYS 12 HG2 -0.02 -0.10 0.14 -0.04 1.46 1.44 1f0gA15 LYS 12 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 1f0gA15 LYS 12 HD2 -0.14 -0.02 -0.18 -0.04 1.69 1.30 1f0gA15 LYS 12 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 1f0gA15 LYS 12 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1f0gA15 LYS 12 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 1f0gA15 PHE 13 H 0.24 0.46 -0.20 -0.55 8.34 8.28 1f0gA15 PHE 13 HA 0.04 0.08 0.45 -0.75 4.62 4.43 1f0gA15 PHE 13 HB2 0.03 0.15 0.25 -0.04 3.15 3.53 1f0gA15 PHE 13 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 1f0gA15 PHE 13 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 1f0gA15 PHE 13 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1f0gA15 PHE 13 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29 1f0gA15 LEU 14 H 0.18 0.23 -0.35 -0.55 8.37 7.89 1f0gA15 LEU 14 HA 0.12 0.10 0.44 -0.75 4.35 4.25 1f0gA15 LEU 14 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 1f0gA15 LEU 14 HB3 0.09 -0.01 0.08 -0.04 1.64 1.75 1f0gA15 LEU 14 HG 0.11 0.02 0.02 -0.04 1.64 1.75 1f0gA15 LEU 14 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.57 1f0gA15 LEU 14 HD23 0.06 -0.05 0.09 -0.04 0.89 0.94 1f0gA15 HIS 15 H 0.17 0.17 -0.58 -0.55 8.41 7.63 1f0gA15 HIS 15 HA 0.03 0.12 0.59 -0.75 4.63 4.62 1f0gA15 HIS 15 HB2 0.02 0.03 0.14 -0.04 3.26 3.42 1f0gA15 HIS 15 HB3 0.01 0.10 0.07 -0.04 3.20 3.34 1f0gA15 HIS 15 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1f0gA15 HIS 15 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1f0gA15 SER 16 H 0.09 0.47 -0.04 -0.55 8.46 8.43 1f0gA15 SER 16 HA 0.11 0.07 0.34 -0.75 4.49 4.25 1f0gA15 SER 16 HB2 -0.14 0.10 0.15 -0.04 3.95 4.02 1f0gA15 SER 16 HB3 -0.17 0.06 0.03 -0.04 3.93 3.81 1f0gA15 ALA 17 H 0.10 0.10 -1.00 -0.55 8.40 7.06 1f0gA15 ALA 17 HA 0.11 0.11 0.79 -0.75 4.34 4.59 1f0gA15 ALA 17 HB3 0.10 0.08 0.02 -0.04 1.41 1.57 1f0gA15 LYS 18 H 0.08 0.22 -0.18 -0.55 8.42 7.98 1f0gA15 LYS 18 HA 0.02 0.10 0.57 -0.75 4.32 4.26 1f0gA15 LYS 18 HB2 -0.04 0.12 0.27 -0.04 1.87 2.18 1f0gA15 LYS 18 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 1f0gA15 LYS 18 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1f0gA15 LYS 18 HG3 -0.04 0.03 0.08 -0.04 1.46 1.48 1f0gA15 LYS 18 HD2 -0.07 -0.01 0.06 -0.04 1.69 1.63 1f0gA15 LYS 18 HD3 -0.02 0.00 0.10 -0.04 1.68 1.73 1f0gA15 LYS 18 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.95 1f0gA15 LYS 18 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1f0gA15 LYS 19 H 0.11 0.01 -0.60 -0.55 8.42 7.39 1f0gA15 LYS 19 HA -0.00 0.16 0.67 -0.75 4.32 4.40 1f0gA15 LYS 19 HB2 0.14 0.01 -0.25 -0.04 1.87 1.72 1f0gA15 LYS 19 HB3 0.10 -0.01 -0.06 -0.04 1.79 1.79 1f0gA15 LYS 19 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.44 1f0gA15 LYS 19 HG3 0.00 0.06 0.11 -0.04 1.46 1.59 1f0gA15 LYS 19 HD2 0.14 -0.01 -0.05 -0.04 1.69 1.74 1f0gA15 LYS 19 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1f0gA15 LYS 19 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1f0gA15 LYS 19 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 1f0gA15 PHE 20 H 0.14 0.04 -0.35 -0.55 8.34 7.62 1f0gA15 PHE 20 HA 0.01 0.12 0.43 -0.75 4.62 4.42 1f0gA15 PHE 20 HB2 0.00 -0.08 -0.35 -0.04 3.15 2.68 1f0gA15 PHE 20 HB3 -0.01 0.08 0.12 -0.04 3.06 3.22 1f0gA15 PHE 20 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 1f0gA15 PHE 20 HE2 -0.01 -0.04 0.02 -0.04 7.38 7.31 1f0gA15 PHE 20 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25