============================================================================= 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 6.466 2.175 1.169 -99.200 -91.000 PHE 13 1.000 -7.568 -0.751 -7.098 -99.200 -91.000 HIS 15 0.900 -8.110 3.861 3.212 -99.200 -91.000 PHE 20 1.000 -16.922 4.584 -1.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA4 LYS 1 HA 0.01 -0.05 0.15 -0.75 4.32 3.67 1f0gA4 LYS 1 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1f0gA4 LYS 1 HB3 -0.00 0.02 0.10 -0.04 1.79 1.86 1f0gA4 LYS 1 HG2 0.00 0.00 0.07 -0.04 1.46 1.49 1f0gA4 LYS 1 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.45 1f0gA4 LYS 1 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1f0gA4 LYS 1 HD3 -0.02 0.03 0.11 -0.04 1.68 1.77 1f0gA4 LYS 1 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1f0gA4 LYS 1 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1f0gA4 LEU 2 H 0.02 0.10 0.03 -0.55 8.37 7.97 1f0gA4 LEU 2 HA 0.04 -0.11 0.41 -0.75 4.35 3.94 1f0gA4 LEU 2 HB2 0.03 -0.02 -0.14 -0.04 1.64 1.47 1f0gA4 LEU 2 HB3 0.04 0.32 0.07 -0.04 1.64 2.03 1f0gA4 LEU 2 HG 0.07 -0.12 0.05 -0.04 1.64 1.60 1f0gA4 LEU 2 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1f0gA4 LEU 2 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 1f0gA4 LYS 3 H 0.06 0.08 0.06 -0.55 8.42 8.06 1f0gA4 LYS 3 HA 0.09 0.15 0.58 -0.75 4.32 4.38 1f0gA4 LYS 3 HB2 0.03 0.04 -0.48 -0.04 1.87 1.41 1f0gA4 LYS 3 HB3 0.04 -0.04 0.15 -0.04 1.79 1.90 1f0gA4 LYS 3 HG2 -0.01 0.08 0.18 -0.04 1.46 1.68 1f0gA4 LYS 3 HG3 -0.00 0.07 -0.04 -0.04 1.46 1.44 1f0gA4 LYS 3 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1f0gA4 LYS 3 HD3 0.04 -0.12 0.11 -0.04 1.68 1.66 1f0gA4 LYS 3 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1f0gA4 LYS 3 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1f0gA4 LEU 4 H 0.13 0.22 0.10 -0.55 8.37 8.28 1f0gA4 LEU 4 HA 0.05 0.20 0.65 -0.75 4.35 4.50 1f0gA4 LEU 4 HB2 0.05 0.02 0.13 -0.04 1.64 1.79 1f0gA4 LEU 4 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1f0gA4 LEU 4 HG 0.03 0.05 0.03 -0.04 1.64 1.71 1f0gA4 LEU 4 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1f0gA4 LEU 4 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1f0gA4 PHE 5 H 0.36 0.14 -0.38 -0.55 8.34 7.91 1f0gA4 PHE 5 HA 0.01 0.07 0.29 -0.75 4.62 4.23 1f0gA4 PHE 5 HB2 0.00 0.02 0.02 -0.04 3.15 3.15 1f0gA4 PHE 5 HB3 0.00 0.07 -0.09 -0.04 3.06 3.00 1f0gA4 PHE 5 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.16 1f0gA4 PHE 5 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 1f0gA4 PHE 5 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1f0gA4 LYS 6 H 0.13 0.16 -0.70 -0.55 8.42 7.46 1f0gA4 LYS 6 HA 0.06 0.07 0.41 -0.75 4.32 4.11 1f0gA4 LYS 6 HB2 0.06 0.04 0.08 -0.04 1.87 2.00 1f0gA4 LYS 6 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 1f0gA4 LYS 6 HG2 0.02 0.02 -0.03 -0.04 1.46 1.42 1f0gA4 LYS 6 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 1f0gA4 LYS 6 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1f0gA4 LYS 6 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1f0gA4 LYS 6 HE2 0.02 -0.02 0.05 -0.04 2.99 2.99 1f0gA4 LYS 6 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1f0gA4 LYS 7 H 0.02 0.58 -0.13 -0.55 8.42 8.34 1f0gA4 LYS 7 HA -0.01 0.11 0.58 -0.75 4.32 4.25 1f0gA4 LYS 7 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 1f0gA4 LYS 7 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1f0gA4 LYS 7 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 1f0gA4 LYS 7 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1f0gA4 LYS 7 HD2 -0.02 0.00 0.07 -0.04 1.69 1.70 1f0gA4 LYS 7 HD3 -0.01 0.01 0.05 -0.04 1.68 1.68 1f0gA4 LYS 7 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1f0gA4 LYS 7 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1f0gA4 ILE 8 H -0.04 0.28 -0.52 -0.55 8.25 7.42 1f0gA4 ILE 8 HA -0.08 0.18 0.72 -0.75 4.18 4.24 1f0gA4 ILE 8 HB -0.34 0.05 0.03 -0.04 1.89 1.59 1f0gA4 ILE 8 HG12 -0.13 0.05 -0.22 -0.04 1.49 1.16 1f0gA4 ILE 8 HG13 -0.12 0.20 -0.21 -0.04 1.21 1.03 1f0gA4 ILE 8 HG23 -0.22 -0.02 0.04 -0.04 0.93 0.69 1f0gA4 ILE 8 HD13 -0.40 -0.03 -0.17 -0.04 0.88 0.24 1f0gA4 GLY 9 H -0.01 0.30 -0.22 -0.55 8.43 7.96 1f0gA4 GLY 9 HA2 0.03 0.02 0.38 -0.51 4.01 3.93 1f0gA4 GLY 9 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 1f0gA4 ILE 10 H -0.02 0.12 -0.97 -0.55 8.25 6.82 1f0gA4 ILE 10 HA 0.01 0.07 0.57 -0.75 4.18 4.09 1f0gA4 ILE 10 HB -0.03 0.08 0.00 -0.04 1.89 1.91 1f0gA4 ILE 10 HG12 -0.04 -0.07 -0.13 -0.04 1.49 1.20 1f0gA4 ILE 10 HG13 -0.07 0.06 -0.02 -0.04 1.21 1.13 1f0gA4 ILE 10 HG23 -0.11 -0.01 0.09 -0.04 0.93 0.86 1f0gA4 ILE 10 HD13 -0.14 0.01 -0.06 -0.04 0.88 0.65 1f0gA4 GLY 11 H 0.01 0.55 -0.48 -0.55 8.43 7.96 1f0gA4 GLY 11 HA2 0.03 0.09 0.57 -0.51 4.01 4.19 1f0gA4 GLY 11 HA3 -0.01 0.08 0.33 -0.51 4.01 3.91 1f0gA4 LYS 12 H 0.08 0.28 -0.17 -0.55 8.42 8.06 1f0gA4 LYS 12 HA 0.07 0.12 0.53 -0.75 4.32 4.29 1f0gA4 LYS 12 HB2 0.07 0.08 0.14 -0.04 1.87 2.11 1f0gA4 LYS 12 HB3 0.13 0.04 0.01 -0.04 1.79 1.93 1f0gA4 LYS 12 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1f0gA4 LYS 12 HG3 -0.00 -0.04 0.13 -0.04 1.46 1.50 1f0gA4 LYS 12 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1f0gA4 LYS 12 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1f0gA4 LYS 12 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1f0gA4 LYS 12 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1f0gA4 PHE 13 H 0.26 0.20 -0.38 -0.55 8.34 7.86 1f0gA4 PHE 13 HA 0.02 0.08 0.45 -0.75 4.62 4.41 1f0gA4 PHE 13 HB2 0.00 0.00 0.12 -0.04 3.15 3.24 1f0gA4 PHE 13 HB3 0.01 0.08 -0.04 -0.04 3.06 3.06 1f0gA4 PHE 13 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.20 1f0gA4 PHE 13 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1f0gA4 PHE 13 HZ -0.01 0.01 -0.01 -0.04 7.32 7.28 1f0gA4 LEU 14 H 0.15 0.19 -0.57 -0.55 8.37 7.59 1f0gA4 LEU 14 HA 0.07 0.10 0.45 -0.75 4.35 4.20 1f0gA4 LEU 14 HB2 0.07 0.16 0.07 -0.04 1.64 1.89 1f0gA4 LEU 14 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1f0gA4 LEU 14 HG 0.09 0.03 0.21 -0.04 1.64 1.93 1f0gA4 LEU 14 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 1f0gA4 LEU 14 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1f0gA4 HIS 15 H 0.14 0.18 -0.50 -0.55 8.41 7.69 1f0gA4 HIS 15 HA 0.01 0.13 0.58 -0.75 4.63 4.60 1f0gA4 HIS 15 HB2 0.01 0.06 0.13 -0.04 3.26 3.43 1f0gA4 HIS 15 HB3 -0.00 0.07 0.13 -0.04 3.20 3.36 1f0gA4 HIS 15 HD2 0.02 0.00 -0.02 -0.04 6.97 6.93 1f0gA4 HIS 15 HE1 0.03 0.02 -0.06 -0.04 7.75 7.69 1f0gA4 SER 16 H 0.05 0.54 0.06 -0.55 8.46 8.57 1f0gA4 SER 16 HA 0.01 0.05 0.30 -0.75 4.49 4.09 1f0gA4 SER 16 HB2 -0.18 -0.01 0.11 -0.04 3.95 3.83 1f0gA4 SER 16 HB3 -0.29 0.03 0.15 -0.04 3.93 3.78 1f0gA4 ALA 17 H -0.03 0.11 -0.99 -0.55 8.40 6.95 1f0gA4 ALA 17 HA 0.01 0.13 0.71 -0.75 4.34 4.44 1f0gA4 ALA 17 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1f0gA4 LYS 18 H -0.04 0.18 -0.21 -0.55 8.42 7.80 1f0gA4 LYS 18 HA -0.05 0.05 0.54 -0.75 4.32 4.11 1f0gA4 LYS 18 HB2 -0.19 0.03 0.36 -0.04 1.87 2.02 1f0gA4 LYS 18 HB3 -0.17 -0.07 0.15 -0.04 1.79 1.65 1f0gA4 LYS 18 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.34 1f0gA4 LYS 18 HG3 -0.05 0.17 0.14 -0.04 1.46 1.68 1f0gA4 LYS 18 HD2 -0.08 -0.04 0.05 -0.04 1.69 1.59 1f0gA4 LYS 18 HD3 -0.05 -0.02 0.08 -0.04 1.68 1.65 1f0gA4 LYS 18 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1f0gA4 LYS 18 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 1f0gA4 LYS 19 H 0.04 0.18 -0.63 -0.55 8.42 7.45 1f0gA4 LYS 19 HA -0.02 0.16 0.79 -0.75 4.32 4.49 1f0gA4 LYS 19 HB2 0.11 0.14 -0.10 -0.04 1.87 1.98 1f0gA4 LYS 19 HB3 0.33 -0.02 -0.04 -0.04 1.79 2.02 1f0gA4 LYS 19 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 1f0gA4 LYS 19 HG3 0.00 -0.03 -0.09 -0.04 1.46 1.30 1f0gA4 LYS 19 HD2 0.27 -0.04 -0.05 -0.04 1.69 1.83 1f0gA4 LYS 19 HD3 0.21 0.00 0.01 -0.04 1.68 1.86 1f0gA4 LYS 19 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.03 1f0gA4 LYS 19 HE3 0.07 0.02 0.01 -0.04 2.99 3.05 1f0gA4 PHE 20 H 0.12 0.15 -0.43 -0.55 8.34 7.62 1f0gA4 PHE 20 HA -0.02 0.13 0.48 -0.75 4.62 4.44 1f0gA4 PHE 20 HB2 -0.04 0.32 -0.04 -0.04 3.15 3.35 1f0gA4 PHE 20 HB3 -0.04 -0.06 0.09 -0.04 3.06 3.01 1f0gA4 PHE 20 HD2 -0.02 -0.07 -0.22 -0.04 7.28 6.93 1f0gA4 PHE 20 HE2 -0.01 -0.05 0.01 -0.04 7.38 7.29 1f0gA4 PHE 20 HZ -0.01 -0.05 0.01 -0.04 7.32 7.23