============================================================================= 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 -7.950 -2.002 4.039 -99.200 -91.000 PHE 13 1.000 2.487 3.449 2.455 -99.200 -91.000 HIS 15 0.900 9.069 -3.926 -4.067 -99.200 -91.000 PHE 20 1.000 14.090 7.004 -0.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA9 LYS 1 HA 0.00 -0.04 0.14 -0.75 4.32 3.66 1f0gA9 LYS 1 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1f0gA9 LYS 1 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1f0gA9 LYS 1 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 1f0gA9 LYS 1 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 1f0gA9 LYS 1 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1f0gA9 LYS 1 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1f0gA9 LYS 1 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1f0gA9 LYS 1 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1f0gA9 LEU 2 H 0.01 0.12 0.04 -0.55 8.37 7.98 1f0gA9 LEU 2 HA 0.02 -0.08 0.40 -0.75 4.35 3.94 1f0gA9 LEU 2 HB2 0.02 0.30 -0.23 -0.04 1.64 1.68 1f0gA9 LEU 2 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 1f0gA9 LEU 2 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1f0gA9 LEU 2 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 1f0gA9 LEU 2 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88 1f0gA9 LYS 3 H 0.02 0.13 0.03 -0.55 8.42 8.05 1f0gA9 LYS 3 HA 0.04 0.27 0.88 -0.75 4.32 4.75 1f0gA9 LYS 3 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 1f0gA9 LYS 3 HB3 0.01 0.10 -0.13 -0.04 1.79 1.73 1f0gA9 LYS 3 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 1f0gA9 LYS 3 HG3 0.03 -0.04 0.13 -0.04 1.46 1.54 1f0gA9 LYS 3 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1f0gA9 LYS 3 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 1f0gA9 LYS 3 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1f0gA9 LYS 3 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1f0gA9 LEU 4 H 0.06 0.28 -0.19 -0.55 8.37 7.98 1f0gA9 LEU 4 HA 0.04 0.15 0.63 -0.75 4.35 4.42 1f0gA9 LEU 4 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1f0gA9 LEU 4 HB3 0.02 0.05 0.13 -0.04 1.64 1.80 1f0gA9 LEU 4 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1f0gA9 LEU 4 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1f0gA9 LEU 4 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 1f0gA9 PHE 5 H 0.21 0.17 -0.63 -0.55 8.34 7.54 1f0gA9 PHE 5 HA -0.02 0.11 0.32 -0.75 4.62 4.27 1f0gA9 PHE 5 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 1f0gA9 PHE 5 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.98 1f0gA9 PHE 5 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.17 1f0gA9 PHE 5 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1f0gA9 PHE 5 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1f0gA9 LYS 6 H 0.12 0.18 -0.37 -0.55 8.42 7.80 1f0gA9 LYS 6 HA 0.01 0.05 0.57 -0.75 4.32 4.20 1f0gA9 LYS 6 HB2 0.06 0.07 0.08 -0.04 1.87 2.03 1f0gA9 LYS 6 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 1f0gA9 LYS 6 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 1f0gA9 LYS 6 HG3 0.09 -0.02 -0.01 -0.04 1.46 1.48 1f0gA9 LYS 6 HD2 0.15 -0.02 -0.05 -0.04 1.69 1.73 1f0gA9 LYS 6 HD3 0.08 0.06 0.03 -0.04 1.68 1.80 1f0gA9 LYS 6 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 1f0gA9 LYS 6 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1f0gA9 LYS 7 H 0.01 0.38 -0.52 -0.55 8.42 7.73 1f0gA9 LYS 7 HA -0.00 0.09 0.55 -0.75 4.32 4.21 1f0gA9 LYS 7 HB2 0.01 -0.08 0.22 -0.04 1.87 1.97 1f0gA9 LYS 7 HB3 -0.00 0.03 0.20 -0.04 1.79 1.98 1f0gA9 LYS 7 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1f0gA9 LYS 7 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1f0gA9 LYS 7 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1f0gA9 LYS 7 HD3 0.00 0.02 0.14 -0.04 1.68 1.80 1f0gA9 LYS 7 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1f0gA9 LYS 7 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1f0gA9 ILE 8 H -0.07 0.07 -0.80 -0.55 8.25 6.90 1f0gA9 ILE 8 HA -0.05 0.24 0.82 -0.75 4.18 4.44 1f0gA9 ILE 8 HB -0.22 -0.09 0.00 -0.04 1.89 1.54 1f0gA9 ILE 8 HG12 -0.11 0.06 -0.30 -0.04 1.49 1.10 1f0gA9 ILE 8 HG13 -0.18 0.11 -0.17 -0.04 1.21 0.93 1f0gA9 ILE 8 HG23 -0.18 0.00 0.05 -0.04 0.93 0.76 1f0gA9 ILE 8 HD13 -0.36 -0.04 -0.00 -0.04 0.88 0.44 1f0gA9 GLY 9 H -0.03 0.21 0.00 -0.55 8.43 8.07 1f0gA9 GLY 9 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 1f0gA9 GLY 9 HA3 0.05 0.19 0.47 -0.51 4.01 4.22 1f0gA9 ILE 10 H -0.06 0.12 -0.12 -0.55 8.25 7.65 1f0gA9 ILE 10 HA -0.04 0.13 0.31 -0.75 4.18 3.82 1f0gA9 ILE 10 HB -0.04 -0.05 0.10 -0.04 1.89 1.86 1f0gA9 ILE 10 HG12 -0.29 0.04 0.03 -0.04 1.49 1.23 1f0gA9 ILE 10 HG13 -0.19 -0.06 0.13 -0.04 1.21 1.05 1f0gA9 ILE 10 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.81 1f0gA9 ILE 10 HD13 -0.45 0.07 0.03 -0.04 0.88 0.48 1f0gA9 GLY 11 H 0.02 0.09 -0.31 -0.55 8.43 7.69 1f0gA9 GLY 11 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 1f0gA9 GLY 11 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1f0gA9 LYS 12 H 0.09 0.63 -0.47 -0.55 8.42 8.11 1f0gA9 LYS 12 HA 0.07 0.06 0.61 -0.75 4.32 4.31 1f0gA9 LYS 12 HB2 0.07 -0.02 0.21 -0.04 1.87 2.09 1f0gA9 LYS 12 HB3 0.10 0.05 0.02 -0.04 1.79 1.91 1f0gA9 LYS 12 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 1f0gA9 LYS 12 HG3 0.03 0.00 0.03 -0.04 1.46 1.49 1f0gA9 LYS 12 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1f0gA9 LYS 12 HD3 0.05 -0.07 0.09 -0.04 1.68 1.71 1f0gA9 LYS 12 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1f0gA9 LYS 12 HE3 0.02 0.02 0.00 -0.04 2.99 3.00 1f0gA9 PHE 13 H 0.25 0.46 -0.17 -0.55 8.34 8.33 1f0gA9 PHE 13 HA 0.03 0.10 0.53 -0.75 4.62 4.52 1f0gA9 PHE 13 HB2 -0.01 0.06 0.20 -0.04 3.15 3.35 1f0gA9 PHE 13 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1f0gA9 PHE 13 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1f0gA9 PHE 13 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 1f0gA9 PHE 13 HZ -0.01 0.00 -0.01 -0.04 7.32 7.25 1f0gA9 LEU 14 H 0.16 0.26 -0.26 -0.55 8.37 7.98 1f0gA9 LEU 14 HA 0.10 0.12 0.51 -0.75 4.35 4.33 1f0gA9 LEU 14 HB2 0.10 0.09 0.14 -0.04 1.64 1.93 1f0gA9 LEU 14 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 1f0gA9 LEU 14 HG 0.09 0.02 0.01 -0.04 1.64 1.71 1f0gA9 LEU 14 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 1f0gA9 LEU 14 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.90 1f0gA9 HIS 15 H 0.17 0.20 -0.23 -0.55 8.41 8.01 1f0gA9 HIS 15 HA -0.00 0.12 0.55 -0.75 4.63 4.55 1f0gA9 HIS 15 HB2 0.01 0.12 0.18 -0.04 3.26 3.53 1f0gA9 HIS 15 HB3 -0.00 0.06 0.04 -0.04 3.20 3.26 1f0gA9 HIS 15 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.92 1f0gA9 HIS 15 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1f0gA9 SER 16 H 0.05 0.37 -0.24 -0.55 8.46 8.09 1f0gA9 SER 16 HA -0.03 0.05 0.41 -0.75 4.49 4.17 1f0gA9 SER 16 HB2 -0.09 0.13 0.20 -0.04 3.95 4.15 1f0gA9 SER 16 HB3 -0.26 -0.01 0.17 -0.04 3.93 3.79 1f0gA9 ALA 17 H -0.02 0.17 -0.81 -0.55 8.40 7.19 1f0gA9 ALA 17 HA -0.01 0.04 0.57 -0.75 4.34 4.18 1f0gA9 ALA 17 HB3 0.02 0.11 0.11 -0.04 1.41 1.61 1f0gA9 LYS 18 H -0.06 0.23 -0.40 -0.55 8.42 7.63 1f0gA9 LYS 18 HA -0.05 0.09 0.52 -0.75 4.32 4.12 1f0gA9 LYS 18 HB2 -0.20 0.12 0.17 -0.04 1.87 1.92 1f0gA9 LYS 18 HB3 -0.14 -0.04 0.11 -0.04 1.79 1.69 1f0gA9 LYS 18 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.39 1f0gA9 LYS 18 HG3 -0.02 0.24 0.11 -0.04 1.46 1.75 1f0gA9 LYS 18 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1f0gA9 LYS 18 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.61 1f0gA9 LYS 18 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1f0gA9 LYS 18 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1f0gA9 LYS 19 H -0.08 0.08 -0.68 -0.55 8.42 7.18 1f0gA9 LYS 19 HA -0.19 0.16 0.79 -0.75 4.32 4.33 1f0gA9 LYS 19 HB2 -0.15 0.08 -0.01 -0.04 1.87 1.75 1f0gA9 LYS 19 HB3 -0.10 0.02 -0.05 -0.04 1.79 1.63 1f0gA9 LYS 19 HG2 -0.27 -0.01 0.10 -0.04 1.46 1.24 1f0gA9 LYS 19 HG3 -0.17 0.00 0.01 -0.04 1.46 1.27 1f0gA9 LYS 19 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 1f0gA9 LYS 19 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 1f0gA9 LYS 19 HE2 -0.14 0.01 -0.00 -0.04 2.99 2.81 1f0gA9 LYS 19 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 1f0gA9 PHE 20 H 0.02 0.06 -0.31 -0.55 8.34 7.56 1f0gA9 PHE 20 HA -0.04 0.12 0.40 -0.75 4.62 4.35 1f0gA9 PHE 20 HB2 -0.07 0.03 -0.21 -0.04 3.15 2.86 1f0gA9 PHE 20 HB3 -0.06 -0.04 0.05 -0.04 3.06 2.97 1f0gA9 PHE 20 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.17 1f0gA9 PHE 20 HE2 -0.03 -0.04 0.01 -0.04 7.38 7.28 1f0gA9 PHE 20 HZ -0.02 -0.04 0.02 -0.04 7.32 7.23