============================================================================= 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 -11.435 -3.444 -3.783 -99.200 -91.000 PHE 13 1.000 3.857 -3.013 -7.389 -99.200 -91.000 HIS 15 0.900 5.617 1.376 3.205 -99.200 -91.000 PHE 20 1.000 13.649 -4.995 0.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA12 LYS 1 HA 0.01 -0.08 0.18 -0.75 4.32 3.68 1f0gA12 LYS 1 HB2 0.18 0.00 0.11 -0.04 1.87 2.12 1f0gA12 LYS 1 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 1f0gA12 LYS 1 HG2 0.04 -0.01 0.04 -0.04 1.46 1.50 1f0gA12 LYS 1 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 1f0gA12 LYS 1 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1f0gA12 LYS 1 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1f0gA12 LYS 1 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1f0gA12 LYS 1 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1f0gA12 LEU 2 H -0.01 0.08 0.04 -0.55 8.37 7.94 1f0gA12 LEU 2 HA -0.03 -0.05 0.43 -0.75 4.35 3.95 1f0gA12 LEU 2 HB2 -0.24 0.29 0.12 -0.04 1.64 1.78 1f0gA12 LEU 2 HB3 -0.11 -0.10 0.05 -0.04 1.64 1.43 1f0gA12 LEU 2 HG -0.06 -0.03 -0.11 -0.04 1.64 1.39 1f0gA12 LEU 2 HD13 -0.16 0.08 -0.23 -0.04 0.93 0.58 1f0gA12 LEU 2 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1f0gA12 LYS 3 H 0.00 0.15 0.13 -0.55 8.42 8.16 1f0gA12 LYS 3 HA 0.08 0.21 0.54 -0.75 4.32 4.39 1f0gA12 LYS 3 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1f0gA12 LYS 3 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1f0gA12 LYS 3 HG2 0.05 0.06 0.03 -0.04 1.46 1.57 1f0gA12 LYS 3 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 1f0gA12 LYS 3 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1f0gA12 LYS 3 HD3 0.03 -0.03 0.07 -0.04 1.68 1.71 1f0gA12 LYS 3 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1f0gA12 LYS 3 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 1f0gA12 LEU 4 H -0.02 0.09 -0.42 -0.55 8.37 7.48 1f0gA12 LEU 4 HA 0.03 0.15 0.59 -0.75 4.35 4.37 1f0gA12 LEU 4 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 1f0gA12 LEU 4 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1f0gA12 LEU 4 HG -0.10 0.06 -0.17 -0.04 1.64 1.38 1f0gA12 LEU 4 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 1f0gA12 LEU 4 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.80 1f0gA12 PHE 5 H 0.15 0.30 -0.70 -0.55 8.34 7.54 1f0gA12 PHE 5 HA 0.01 0.09 0.35 -0.75 4.62 4.32 1f0gA12 PHE 5 HB2 0.01 0.14 0.10 -0.04 3.15 3.36 1f0gA12 PHE 5 HB3 0.01 -0.02 -0.06 -0.04 3.06 2.95 1f0gA12 PHE 5 HD2 0.01 0.01 0.11 -0.04 7.28 7.37 1f0gA12 PHE 5 HE2 0.01 0.00 0.04 -0.04 7.38 7.39 1f0gA12 PHE 5 HZ 0.00 -0.02 0.02 -0.04 7.32 7.29 1f0gA12 LYS 6 H 0.15 0.22 -0.49 -0.55 8.42 7.75 1f0gA12 LYS 6 HA 0.11 0.06 0.61 -0.75 4.32 4.34 1f0gA12 LYS 6 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 1f0gA12 LYS 6 HB3 0.08 0.07 0.05 -0.04 1.79 1.95 1f0gA12 LYS 6 HG2 0.07 -0.08 -0.06 -0.04 1.46 1.35 1f0gA12 LYS 6 HG3 0.05 0.00 -0.23 -0.04 1.46 1.24 1f0gA12 LYS 6 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1f0gA12 LYS 6 HD3 0.06 0.09 0.06 -0.04 1.68 1.85 1f0gA12 LYS 6 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1f0gA12 LYS 6 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 1f0gA12 LYS 7 H 0.07 0.64 -0.36 -0.55 8.42 8.23 1f0gA12 LYS 7 HA 0.05 0.08 0.53 -0.75 4.32 4.23 1f0gA12 LYS 7 HB2 0.03 -0.08 0.15 -0.04 1.87 1.92 1f0gA12 LYS 7 HB3 0.01 0.14 0.10 -0.04 1.79 2.00 1f0gA12 LYS 7 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 1f0gA12 LYS 7 HG3 0.02 -0.02 0.15 -0.04 1.46 1.57 1f0gA12 LYS 7 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 1f0gA12 LYS 7 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1f0gA12 LYS 7 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1f0gA12 LYS 7 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1f0gA12 ILE 8 H 0.08 0.19 -0.35 -0.55 8.25 7.63 1f0gA12 ILE 8 HA 0.02 0.18 0.82 -0.75 4.18 4.44 1f0gA12 ILE 8 HB 0.06 0.07 -0.02 -0.04 1.89 1.97 1f0gA12 ILE 8 HG12 -0.01 0.10 -0.43 -0.04 1.49 1.11 1f0gA12 ILE 8 HG13 -0.00 0.03 -0.17 -0.04 1.21 1.02 1f0gA12 ILE 8 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1f0gA12 ILE 8 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1f0gA12 GLY 9 H 0.10 -0.02 -0.09 -0.55 8.43 7.88 1f0gA12 GLY 9 HA2 0.09 0.20 0.74 -0.51 4.01 4.53 1f0gA12 GLY 9 HA3 0.10 0.08 0.40 -0.51 4.01 4.08 1f0gA12 ILE 10 H 0.10 0.19 0.14 -0.55 8.25 8.12 1f0gA12 ILE 10 HA 0.24 0.22 0.83 -0.75 4.18 4.71 1f0gA12 ILE 10 HB 0.08 0.05 0.05 -0.04 1.89 2.02 1f0gA12 ILE 10 HG12 0.06 0.06 -0.07 -0.04 1.49 1.50 1f0gA12 ILE 10 HG13 0.10 -0.03 -0.77 -0.04 1.21 0.47 1f0gA12 ILE 10 HG23 0.07 0.00 0.10 -0.04 0.93 1.06 1f0gA12 ILE 10 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1f0gA12 GLY 11 H 0.09 0.04 -0.18 -0.55 8.43 7.83 1f0gA12 GLY 11 HA2 0.09 0.15 0.69 -0.51 4.01 4.43 1f0gA12 GLY 11 HA3 0.07 0.14 0.35 -0.51 4.01 4.06 1f0gA12 LYS 12 H 0.06 0.09 -0.31 -0.55 8.42 7.70 1f0gA12 LYS 12 HA 0.04 0.15 0.58 -0.75 4.32 4.34 1f0gA12 LYS 12 HB2 -0.06 0.02 0.07 -0.04 1.87 1.85 1f0gA12 LYS 12 HB3 -0.02 0.08 0.05 -0.04 1.79 1.85 1f0gA12 LYS 12 HG2 -0.04 0.11 -0.21 -0.04 1.46 1.28 1f0gA12 LYS 12 HG3 -0.16 -0.02 -0.34 -0.04 1.46 0.91 1f0gA12 LYS 12 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 1f0gA12 LYS 12 HD3 -0.18 0.08 -0.04 -0.04 1.68 1.49 1f0gA12 LYS 12 HE2 -0.56 0.02 -0.12 -0.04 2.99 2.29 1f0gA12 LYS 12 HE3 -0.26 -0.09 -0.25 -0.04 2.99 2.35 1f0gA12 PHE 13 H 0.19 0.10 -0.54 -0.55 8.34 7.53 1f0gA12 PHE 13 HA 0.06 0.13 0.46 -0.75 4.62 4.51 1f0gA12 PHE 13 HB2 0.04 -0.03 0.03 -0.04 3.15 3.14 1f0gA12 PHE 13 HB3 0.03 0.07 -0.08 -0.04 3.06 3.04 1f0gA12 PHE 13 HD2 0.03 0.03 0.06 -0.04 7.28 7.36 1f0gA12 PHE 13 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 1f0gA12 PHE 13 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 1f0gA12 LEU 14 H 0.19 0.16 -0.47 -0.55 8.37 7.70 1f0gA12 LEU 14 HA 0.10 0.13 0.48 -0.75 4.35 4.31 1f0gA12 LEU 14 HB2 0.08 0.04 0.08 -0.04 1.64 1.79 1f0gA12 LEU 14 HB3 0.11 0.12 0.10 -0.04 1.64 1.93 1f0gA12 LEU 14 HG 0.03 -0.02 -0.01 -0.04 1.64 1.59 1f0gA12 LEU 14 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1f0gA12 LEU 14 HD23 0.05 0.02 -0.09 -0.04 0.89 0.82 1f0gA12 HIS 15 H 0.20 0.13 -0.41 -0.55 8.41 7.78 1f0gA12 HIS 15 HA 0.03 0.14 0.56 -0.75 4.63 4.60 1f0gA12 HIS 15 HB2 0.03 0.11 0.14 -0.04 3.26 3.50 1f0gA12 HIS 15 HB3 0.02 0.08 0.05 -0.04 3.20 3.30 1f0gA12 HIS 15 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1f0gA12 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1f0gA12 SER 16 H 0.17 0.43 -0.16 -0.55 8.46 8.35 1f0gA12 SER 16 HA 0.17 0.05 0.31 -0.75 4.49 4.27 1f0gA12 SER 16 HB2 0.02 0.27 0.20 -0.04 3.95 4.40 1f0gA12 SER 16 HB3 0.17 0.05 0.01 -0.04 3.93 4.11 1f0gA12 ALA 17 H 0.12 0.11 -1.12 -0.55 8.40 6.97 1f0gA12 ALA 17 HA 0.12 0.06 0.64 -0.75 4.34 4.41 1f0gA12 ALA 17 HB3 0.08 0.04 0.02 -0.04 1.41 1.52 1f0gA12 LYS 18 H 0.00 0.28 -0.25 -0.55 8.42 7.90 1f0gA12 LYS 18 HA -0.05 0.09 0.56 -0.75 4.32 4.18 1f0gA12 LYS 18 HB2 -0.14 0.10 0.21 -0.04 1.87 1.99 1f0gA12 LYS 18 HB3 -0.27 0.04 0.09 -0.04 1.79 1.61 1f0gA12 LYS 18 HG2 -0.19 -0.04 0.06 -0.04 1.46 1.25 1f0gA12 LYS 18 HG3 -0.10 0.00 0.18 -0.04 1.46 1.50 1f0gA12 LYS 18 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1f0gA12 LYS 18 HD3 -0.07 0.04 0.03 -0.04 1.68 1.64 1f0gA12 LYS 18 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.87 1f0gA12 LYS 18 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 1f0gA12 LYS 19 H 0.01 0.06 -0.60 -0.55 8.42 7.34 1f0gA12 LYS 19 HA -0.20 0.18 0.78 -0.75 4.32 4.32 1f0gA12 LYS 19 HB2 -0.01 0.01 -0.16 -0.04 1.87 1.66 1f0gA12 LYS 19 HB3 -0.09 0.00 -0.08 -0.04 1.79 1.57 1f0gA12 LYS 19 HG2 -0.48 -0.02 0.08 -0.04 1.46 1.00 1f0gA12 LYS 19 HG3 -0.19 0.04 0.08 -0.04 1.46 1.34 1f0gA12 LYS 19 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 1f0gA12 LYS 19 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.63 1f0gA12 LYS 19 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.94 1f0gA12 LYS 19 HE3 -0.12 0.01 -0.00 -0.04 2.99 2.83 1f0gA12 PHE 20 H 0.06 0.03 -0.34 -0.55 8.34 7.54 1f0gA12 PHE 20 HA 0.02 0.10 0.35 -0.75 4.62 4.34 1f0gA12 PHE 20 HB2 0.04 0.16 -0.11 -0.04 3.15 3.20 1f0gA12 PHE 20 HB3 0.03 -0.05 0.07 -0.04 3.06 3.07 1f0gA12 PHE 20 HD2 0.02 -0.07 -0.00 -0.04 7.28 7.19 1f0gA12 PHE 20 HE2 0.01 -0.06 0.01 -0.04 7.38 7.30 1f0gA12 PHE 20 HZ 0.01 -0.06 0.02 -0.04 7.32 7.25