============================================================================= 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 -7.877 0.283 -7.869 -99.200 -91.000 PHE 13 1.000 4.905 6.109 -2.452 -99.200 -91.000 HIS 15 0.900 5.534 -4.994 -5.390 -99.200 -91.000 PHE 20 1.000 16.254 1.780 -7.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA14 LYS 1 HA 0.02 -0.04 0.15 -0.75 4.32 3.69 1f0gA14 LYS 1 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 1f0gA14 LYS 1 HB3 0.04 0.04 -0.14 -0.04 1.79 1.69 1f0gA14 LYS 1 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 1f0gA14 LYS 1 HG3 0.02 -0.02 0.08 -0.04 1.46 1.51 1f0gA14 LYS 1 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1f0gA14 LYS 1 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1f0gA14 LYS 1 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1f0gA14 LYS 1 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1f0gA14 LEU 2 H 0.03 0.10 0.07 -0.55 8.37 8.02 1f0gA14 LEU 2 HA 0.02 0.01 0.47 -0.75 4.35 4.10 1f0gA14 LEU 2 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 1f0gA14 LEU 2 HB3 0.04 0.01 0.15 -0.04 1.64 1.80 1f0gA14 LEU 2 HG -0.00 0.02 0.06 -0.04 1.64 1.68 1f0gA14 LEU 2 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1f0gA14 LEU 2 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 1f0gA14 LYS 3 H 0.04 0.18 0.23 -0.55 8.42 8.32 1f0gA14 LYS 3 HA 0.16 0.20 0.84 -0.75 4.32 4.78 1f0gA14 LYS 3 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 1f0gA14 LYS 3 HB3 0.06 -0.06 0.21 -0.04 1.79 1.96 1f0gA14 LYS 3 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1f0gA14 LYS 3 HG3 0.05 0.11 -0.54 -0.04 1.46 1.04 1f0gA14 LYS 3 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1f0gA14 LYS 3 HD3 0.03 0.08 -0.03 -0.04 1.68 1.72 1f0gA14 LYS 3 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 1f0gA14 LYS 3 HE3 0.03 -0.07 0.06 -0.04 2.99 2.97 1f0gA14 LEU 4 H 0.04 0.17 -0.06 -0.55 8.37 7.97 1f0gA14 LEU 4 HA 0.05 0.21 0.70 -0.75 4.35 4.55 1f0gA14 LEU 4 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 1f0gA14 LEU 4 HB3 -0.02 -0.11 0.26 -0.04 1.64 1.73 1f0gA14 LEU 4 HG 0.02 0.02 0.09 -0.04 1.64 1.72 1f0gA14 LEU 4 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1f0gA14 LEU 4 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1f0gA14 PHE 5 H 0.26 0.34 -0.71 -0.55 8.34 7.67 1f0gA14 PHE 5 HA 0.01 0.07 0.30 -0.75 4.62 4.25 1f0gA14 PHE 5 HB2 0.01 0.05 0.04 -0.04 3.15 3.20 1f0gA14 PHE 5 HB3 0.01 0.06 -0.07 -0.04 3.06 3.02 1f0gA14 PHE 5 HD2 0.01 0.00 -0.02 -0.04 7.28 7.23 1f0gA14 PHE 5 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 1f0gA14 PHE 5 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1f0gA14 LYS 6 H 0.13 0.12 -0.38 -0.55 8.42 7.74 1f0gA14 LYS 6 HA 0.09 0.16 0.56 -0.75 4.32 4.37 1f0gA14 LYS 6 HB2 0.07 0.04 0.05 -0.04 1.87 1.99 1f0gA14 LYS 6 HB3 0.06 -0.01 0.07 -0.04 1.79 1.87 1f0gA14 LYS 6 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 1f0gA14 LYS 6 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1f0gA14 LYS 6 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1f0gA14 LYS 6 HD3 0.03 0.01 -0.10 -0.04 1.68 1.57 1f0gA14 LYS 6 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1f0gA14 LYS 6 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1f0gA14 LYS 7 H 0.04 0.04 -0.29 -0.55 8.42 7.65 1f0gA14 LYS 7 HA 0.02 0.17 0.62 -0.75 4.32 4.37 1f0gA14 LYS 7 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1f0gA14 LYS 7 HB3 0.00 -0.03 0.26 -0.04 1.79 1.98 1f0gA14 LYS 7 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1f0gA14 LYS 7 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 1f0gA14 LYS 7 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1f0gA14 LYS 7 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1f0gA14 LYS 7 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1f0gA14 LYS 7 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1f0gA14 ILE 8 H -0.03 0.77 0.17 -0.55 8.25 8.61 1f0gA14 ILE 8 HA -0.02 0.12 0.52 -0.75 4.18 4.04 1f0gA14 ILE 8 HB -0.17 0.06 -0.01 -0.04 1.89 1.73 1f0gA14 ILE 8 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.43 1f0gA14 ILE 8 HG13 -0.05 -0.01 0.10 -0.04 1.21 1.21 1f0gA14 ILE 8 HG23 -0.08 -0.00 0.05 -0.04 0.93 0.85 1f0gA14 ILE 8 HD13 -0.09 -0.00 -0.03 -0.04 0.88 0.71 1f0gA14 GLY 9 H 0.01 0.15 -0.81 -0.55 8.43 7.23 1f0gA14 GLY 9 HA2 0.03 0.02 0.36 -0.51 4.01 3.91 1f0gA14 GLY 9 HA3 0.07 0.15 0.28 -0.51 4.01 4.00 1f0gA14 ILE 10 H 0.03 0.24 -0.84 -0.55 8.25 7.13 1f0gA14 ILE 10 HA 0.12 0.03 0.46 -0.75 4.18 4.04 1f0gA14 ILE 10 HB 0.02 0.07 0.01 -0.04 1.89 1.96 1f0gA14 ILE 10 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1f0gA14 ILE 10 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 1f0gA14 ILE 10 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 1f0gA14 ILE 10 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 1f0gA14 GLY 11 H 0.03 0.98 -0.27 -0.55 8.43 8.62 1f0gA14 GLY 11 HA2 0.05 0.06 0.46 -0.51 4.01 4.07 1f0gA14 GLY 11 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1f0gA14 LYS 12 H 0.07 0.33 -0.34 -0.55 8.42 7.93 1f0gA14 LYS 12 HA 0.06 0.13 0.60 -0.75 4.32 4.36 1f0gA14 LYS 12 HB2 0.05 0.19 0.19 -0.04 1.87 2.27 1f0gA14 LYS 12 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1f0gA14 LYS 12 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1f0gA14 LYS 12 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.41 1f0gA14 LYS 12 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 1f0gA14 LYS 12 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 1f0gA14 LYS 12 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 1f0gA14 LYS 12 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1f0gA14 PHE 13 H 0.22 0.27 -0.01 -0.55 8.34 8.26 1f0gA14 PHE 13 HA 0.04 0.06 0.40 -0.75 4.62 4.36 1f0gA14 PHE 13 HB2 0.02 0.04 0.18 -0.04 3.15 3.35 1f0gA14 PHE 13 HB3 0.02 0.08 -0.00 -0.04 3.06 3.12 1f0gA14 PHE 13 HD2 0.02 0.00 0.01 -0.04 7.28 7.28 1f0gA14 PHE 13 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1f0gA14 PHE 13 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1f0gA14 LEU 14 H 0.19 0.34 -0.44 -0.55 8.37 7.91 1f0gA14 LEU 14 HA 0.12 0.06 0.40 -0.75 4.35 4.17 1f0gA14 LEU 14 HB2 0.08 0.09 0.11 -0.04 1.64 1.88 1f0gA14 LEU 14 HB3 0.08 0.10 0.01 -0.04 1.64 1.78 1f0gA14 LEU 14 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1f0gA14 LEU 14 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 1f0gA14 LEU 14 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 1f0gA14 HIS 15 H 0.18 0.27 -0.59 -0.55 8.41 7.72 1f0gA14 HIS 15 HA 0.03 0.09 0.57 -0.75 4.63 4.57 1f0gA14 HIS 15 HB2 0.02 0.18 0.24 -0.04 3.26 3.66 1f0gA14 HIS 15 HB3 0.01 0.03 0.09 -0.04 3.20 3.28 1f0gA14 HIS 15 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 1f0gA14 HIS 15 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1f0gA14 SER 16 H 0.11 0.48 -0.07 -0.55 8.46 8.44 1f0gA14 SER 16 HA 0.07 0.04 0.38 -0.75 4.49 4.22 1f0gA14 SER 16 HB2 -0.10 -0.03 0.10 -0.04 3.95 3.88 1f0gA14 SER 16 HB3 -0.08 0.09 0.19 -0.04 3.93 4.09 1f0gA14 ALA 17 H 0.10 0.20 -0.91 -0.55 8.40 7.24 1f0gA14 ALA 17 HA 0.11 0.06 0.70 -0.75 4.34 4.46 1f0gA14 ALA 17 HB3 0.10 0.06 0.04 -0.04 1.41 1.57 1f0gA14 LYS 18 H 0.04 0.31 -0.25 -0.55 8.42 7.96 1f0gA14 LYS 18 HA -0.01 0.10 0.57 -0.75 4.32 4.23 1f0gA14 LYS 18 HB2 -0.16 0.12 0.22 -0.04 1.87 2.01 1f0gA14 LYS 18 HB3 -0.11 -0.05 0.14 -0.04 1.79 1.73 1f0gA14 LYS 18 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 1f0gA14 LYS 18 HG3 -0.08 0.36 0.17 -0.04 1.46 1.87 1f0gA14 LYS 18 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.48 1f0gA14 LYS 18 HD3 -0.41 -0.03 0.03 -0.04 1.68 1.23 1f0gA14 LYS 18 HE2 -0.14 -0.00 0.04 -0.04 2.99 2.84 1f0gA14 LYS 18 HE3 -0.08 -0.00 0.04 -0.04 2.99 2.91 1f0gA14 LYS 19 H 0.10 0.04 -0.51 -0.55 8.42 7.49 1f0gA14 LYS 19 HA 0.08 0.19 0.84 -0.75 4.32 4.67 1f0gA14 LYS 19 HB2 0.14 0.03 0.00 -0.04 1.87 2.01 1f0gA14 LYS 19 HB3 0.17 -0.02 -0.01 -0.04 1.79 1.88 1f0gA14 LYS 19 HG2 0.09 0.04 -0.02 -0.04 1.46 1.54 1f0gA14 LYS 19 HG3 0.14 0.01 -0.22 -0.04 1.46 1.35 1f0gA14 LYS 19 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.70 1f0gA14 LYS 19 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 1f0gA14 LYS 19 HE2 0.12 -0.03 -0.04 -0.04 2.99 3.00 1f0gA14 LYS 19 HE3 0.33 0.05 -0.08 -0.04 2.99 3.24 1f0gA14 PHE 20 H 0.16 0.01 -0.28 -0.55 8.34 7.68 1f0gA14 PHE 20 HA 0.01 0.15 0.47 -0.75 4.62 4.50 1f0gA14 PHE 20 HB2 0.01 -0.04 -0.31 -0.04 3.15 2.77 1f0gA14 PHE 20 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 1f0gA14 PHE 20 HD2 0.01 0.07 -0.00 -0.04 7.28 7.32 1f0gA14 PHE 20 HE2 0.01 -0.03 0.02 -0.04 7.38 7.33 1f0gA14 PHE 20 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26