============================================================================= 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 -5.309 1.908 -0.612 -99.200 -91.000 PHE 13 1.000 0.488 0.703 2.996 -99.200 -91.000 HIS 15 0.900 6.664 1.647 -6.645 -99.200 -91.000 PHE 20 1.000 9.990 6.999 3.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA13 LYS 1 HA 0.04 -0.06 0.17 -0.75 4.32 3.72 1f0gA13 LYS 1 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 1f0gA13 LYS 1 HB3 0.08 -0.01 0.21 -0.04 1.79 2.02 1f0gA13 LYS 1 HG2 0.04 -0.01 0.04 -0.04 1.46 1.48 1f0gA13 LYS 1 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1f0gA13 LYS 1 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1f0gA13 LYS 1 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1f0gA13 LYS 1 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1f0gA13 LYS 1 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1f0gA13 LEU 2 H 0.04 0.10 0.04 -0.55 8.37 8.01 1f0gA13 LEU 2 HA 0.04 -0.04 0.40 -0.75 4.35 4.00 1f0gA13 LEU 2 HB2 0.05 0.00 -0.16 -0.04 1.64 1.49 1f0gA13 LEU 2 HB3 0.11 0.28 0.07 -0.04 1.64 2.07 1f0gA13 LEU 2 HG 0.03 -0.07 -0.00 -0.04 1.64 1.55 1f0gA13 LEU 2 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1f0gA13 LEU 2 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1f0gA13 LYS 3 H 0.04 0.15 0.05 -0.55 8.42 8.11 1f0gA13 LYS 3 HA 0.09 0.23 0.83 -0.75 4.32 4.72 1f0gA13 LYS 3 HB2 0.03 0.01 0.18 -0.04 1.87 2.05 1f0gA13 LYS 3 HB3 0.04 0.02 0.17 -0.04 1.79 1.98 1f0gA13 LYS 3 HG2 0.04 0.13 -0.23 -0.04 1.46 1.36 1f0gA13 LYS 3 HG3 0.03 -0.07 -0.12 -0.04 1.46 1.26 1f0gA13 LYS 3 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1f0gA13 LYS 3 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1f0gA13 LYS 3 HE2 0.02 0.00 -0.02 -0.04 2.99 2.94 1f0gA13 LYS 3 HE3 0.02 0.06 -0.08 -0.04 2.99 2.95 1f0gA13 LEU 4 H 0.10 0.30 -0.27 -0.55 8.37 7.95 1f0gA13 LEU 4 HA 0.03 0.26 0.86 -0.75 4.35 4.74 1f0gA13 LEU 4 HB2 -0.00 -0.03 -0.10 -0.04 1.64 1.47 1f0gA13 LEU 4 HB3 -0.06 0.02 -0.00 -0.04 1.64 1.56 1f0gA13 LEU 4 HG -0.01 -0.04 0.15 -0.04 1.64 1.70 1f0gA13 LEU 4 HD13 0.00 0.01 -0.06 -0.04 0.93 0.83 1f0gA13 LEU 4 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 1f0gA13 PHE 5 H 0.24 0.22 0.04 -0.55 8.34 8.29 1f0gA13 PHE 5 HA 0.04 0.03 0.45 -0.75 4.62 4.38 1f0gA13 PHE 5 HB2 0.03 0.07 0.17 -0.04 3.15 3.38 1f0gA13 PHE 5 HB3 0.04 0.07 -0.02 -0.04 3.06 3.10 1f0gA13 PHE 5 HD2 0.08 0.08 0.09 -0.04 7.28 7.48 1f0gA13 PHE 5 HE2 0.13 0.01 0.02 -0.04 7.38 7.50 1f0gA13 PHE 5 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 1f0gA13 LYS 6 H 0.13 0.08 -0.47 -0.55 8.42 7.61 1f0gA13 LYS 6 HA 0.08 0.15 0.54 -0.75 4.32 4.33 1f0gA13 LYS 6 HB2 0.07 -0.03 -0.02 -0.04 1.87 1.84 1f0gA13 LYS 6 HB3 0.04 0.07 -0.03 -0.04 1.79 1.82 1f0gA13 LYS 6 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 1f0gA13 LYS 6 HG3 0.04 0.01 -0.03 -0.04 1.46 1.45 1f0gA13 LYS 6 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1f0gA13 LYS 6 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1f0gA13 LYS 6 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1f0gA13 LYS 6 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 1f0gA13 LYS 7 H 0.03 0.35 -0.50 -0.55 8.42 7.74 1f0gA13 LYS 7 HA 0.01 0.14 0.53 -0.75 4.32 4.25 1f0gA13 LYS 7 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.93 1f0gA13 LYS 7 HB3 -0.02 0.00 0.04 -0.04 1.79 1.77 1f0gA13 LYS 7 HG2 -0.00 0.04 0.11 -0.04 1.46 1.56 1f0gA13 LYS 7 HG3 0.00 -0.00 0.05 -0.04 1.46 1.46 1f0gA13 LYS 7 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1f0gA13 LYS 7 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1f0gA13 LYS 7 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1f0gA13 LYS 7 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1f0gA13 ILE 8 H 0.00 0.07 -0.15 -0.55 8.25 7.62 1f0gA13 ILE 8 HA 0.00 0.27 0.84 -0.75 4.18 4.54 1f0gA13 ILE 8 HB -0.01 -0.16 0.04 -0.04 1.89 1.72 1f0gA13 ILE 8 HG12 -0.03 0.12 -0.22 -0.04 1.49 1.33 1f0gA13 ILE 8 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 1f0gA13 ILE 8 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1f0gA13 ILE 8 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1f0gA13 GLY 9 H 0.05 0.14 -0.07 -0.55 8.43 8.01 1f0gA13 GLY 9 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 1f0gA13 GLY 9 HA3 0.03 0.21 0.65 -0.51 4.01 4.39 1f0gA13 ILE 10 H 0.05 0.43 -0.57 -0.55 8.25 7.61 1f0gA13 ILE 10 HA 0.19 0.16 0.74 -0.75 4.18 4.53 1f0gA13 ILE 10 HB 0.08 0.06 0.11 -0.04 1.89 2.10 1f0gA13 ILE 10 HG12 0.01 0.04 -0.12 -0.04 1.49 1.37 1f0gA13 ILE 10 HG13 0.00 0.26 -0.84 -0.04 1.21 0.58 1f0gA13 ILE 10 HG23 0.16 -0.05 -0.07 -0.04 0.93 0.93 1f0gA13 ILE 10 HD13 0.02 0.03 -0.05 -0.04 0.88 0.84 1f0gA13 GLY 11 H 0.10 0.19 -0.13 -0.55 8.43 8.04 1f0gA13 GLY 11 HA2 0.01 0.18 0.43 -0.51 4.01 4.12 1f0gA13 GLY 11 HA3 -0.04 0.05 0.36 -0.51 4.01 3.88 1f0gA13 LYS 12 H 0.01 0.17 0.06 -0.55 8.42 8.11 1f0gA13 LYS 12 HA 0.02 0.14 0.50 -0.75 4.32 4.23 1f0gA13 LYS 12 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 1f0gA13 LYS 12 HB3 -0.03 0.07 0.11 -0.04 1.79 1.90 1f0gA13 LYS 12 HG2 -0.06 0.08 0.02 -0.04 1.46 1.46 1f0gA13 LYS 12 HG3 -0.08 -0.10 -0.02 -0.04 1.46 1.22 1f0gA13 LYS 12 HD2 -0.24 -0.05 0.05 -0.04 1.69 1.41 1f0gA13 LYS 12 HD3 -0.06 0.07 0.01 -0.04 1.68 1.66 1f0gA13 LYS 12 HE2 -0.21 -0.04 -0.00 -0.04 2.99 2.69 1f0gA13 LYS 12 HE3 -0.46 0.01 -0.01 -0.04 2.99 2.49 1f0gA13 PHE 13 H 0.28 -0.00 -0.77 -0.55 8.34 7.29 1f0gA13 PHE 13 HA 0.08 0.17 0.54 -0.75 4.62 4.66 1f0gA13 PHE 13 HB2 0.10 -0.14 0.02 -0.04 3.15 3.08 1f0gA13 PHE 13 HB3 0.07 0.10 -0.06 -0.04 3.06 3.12 1f0gA13 PHE 13 HD2 0.15 -0.04 -0.00 -0.04 7.28 7.34 1f0gA13 PHE 13 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1f0gA13 PHE 13 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1f0gA13 LEU 14 H 0.19 0.34 -0.28 -0.55 8.37 8.07 1f0gA13 LEU 14 HA 0.13 0.10 0.49 -0.75 4.35 4.32 1f0gA13 LEU 14 HB2 0.11 0.39 0.29 -0.04 1.64 2.38 1f0gA13 LEU 14 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 1f0gA13 LEU 14 HG 0.10 -0.07 0.04 -0.04 1.64 1.68 1f0gA13 LEU 14 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1f0gA13 LEU 14 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 1f0gA13 HIS 15 H 0.19 0.15 -0.35 -0.55 8.41 7.85 1f0gA13 HIS 15 HA 0.03 0.13 0.51 -0.75 4.63 4.54 1f0gA13 HIS 15 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 1f0gA13 HIS 15 HB3 -0.00 0.08 0.00 -0.04 3.20 3.23 1f0gA13 HIS 15 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1f0gA13 HIS 15 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1f0gA13 SER 16 H 0.09 0.25 -0.33 -0.55 8.46 7.92 1f0gA13 SER 16 HA -0.00 0.07 0.34 -0.75 4.49 4.15 1f0gA13 SER 16 HB2 -0.09 -0.01 0.08 -0.04 3.95 3.90 1f0gA13 SER 16 HB3 -0.10 0.18 0.18 -0.04 3.93 4.15 1f0gA13 ALA 17 H 0.09 0.14 -0.94 -0.55 8.40 7.13 1f0gA13 ALA 17 HA 0.10 0.08 0.56 -0.75 4.34 4.32 1f0gA13 ALA 17 HB3 0.09 0.09 0.08 -0.04 1.41 1.64 1f0gA13 LYS 18 H 0.02 0.27 -0.24 -0.55 8.42 7.91 1f0gA13 LYS 18 HA 0.00 0.08 0.49 -0.75 4.32 4.14 1f0gA13 LYS 18 HB2 -0.01 0.07 0.21 -0.04 1.87 2.09 1f0gA13 LYS 18 HB3 -0.09 0.01 0.02 -0.04 1.79 1.69 1f0gA13 LYS 18 HG2 -0.00 0.00 0.12 -0.04 1.46 1.54 1f0gA13 LYS 18 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1f0gA13 LYS 18 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 1f0gA13 LYS 18 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1f0gA13 LYS 18 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1f0gA13 LYS 18 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 1f0gA13 LYS 19 H 0.02 0.04 -0.74 -0.55 8.42 7.18 1f0gA13 LYS 19 HA -0.01 0.17 0.77 -0.75 4.32 4.49 1f0gA13 LYS 19 HB2 -0.10 0.01 -0.17 -0.04 1.87 1.57 1f0gA13 LYS 19 HB3 0.04 -0.00 -0.07 -0.04 1.79 1.72 1f0gA13 LYS 19 HG2 0.07 -0.03 0.06 -0.04 1.46 1.51 1f0gA13 LYS 19 HG3 -0.00 0.04 0.11 -0.04 1.46 1.56 1f0gA13 LYS 19 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1f0gA13 LYS 19 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.45 1f0gA13 LYS 19 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1f0gA13 LYS 19 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1f0gA13 PHE 20 H 0.10 0.03 -0.32 -0.55 8.34 7.59 1f0gA13 PHE 20 HA -0.01 0.07 0.35 -0.75 4.62 4.28 1f0gA13 PHE 20 HB2 -0.03 -0.08 -0.47 -0.04 3.15 2.52 1f0gA13 PHE 20 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 1f0gA13 PHE 20 HD2 -0.01 0.06 0.04 -0.04 7.28 7.33 1f0gA13 PHE 20 HE2 -0.01 -0.03 0.03 -0.04 7.38 7.33 1f0gA13 PHE 20 HZ -0.01 -0.04 0.02 -0.04 7.32 7.26