============================================================================= 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 9.676 5.461 -4.866 -99.200 -91.000 PHE 13 1.000 -6.764 -5.132 -7.263 -99.200 -91.000 HIS 15 0.900 -8.832 4.555 -1.821 -99.200 -91.000 PHE 20 1.000 -17.361 0.753 -1.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA7 LYS 1 HA 0.01 -0.03 0.12 -0.75 4.32 3.67 1f0gA7 LYS 1 HB2 0.01 -0.02 0.02 -0.04 1.87 1.83 1f0gA7 LYS 1 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1f0gA7 LYS 1 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1f0gA7 LYS 1 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1f0gA7 LYS 1 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1f0gA7 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1f0gA7 LYS 1 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 1f0gA7 LYS 1 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1f0gA7 LEU 2 H 0.02 0.13 0.04 -0.55 8.37 8.01 1f0gA7 LEU 2 HA 0.03 -0.06 0.36 -0.75 4.35 3.93 1f0gA7 LEU 2 HB2 0.02 0.03 -0.46 -0.04 1.64 1.20 1f0gA7 LEU 2 HB3 0.05 -0.03 0.16 -0.04 1.64 1.78 1f0gA7 LEU 2 HG 0.03 -0.02 0.07 -0.04 1.64 1.68 1f0gA7 LEU 2 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1f0gA7 LEU 2 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 1f0gA7 LYS 3 H 0.04 0.12 -0.09 -0.55 8.42 7.94 1f0gA7 LYS 3 HA 0.07 0.16 0.82 -0.75 4.32 4.63 1f0gA7 LYS 3 HB2 0.03 -0.00 0.06 -0.04 1.87 1.91 1f0gA7 LYS 3 HB3 0.04 -0.04 0.11 -0.04 1.79 1.85 1f0gA7 LYS 3 HG2 0.03 0.49 -0.56 -0.04 1.46 1.38 1f0gA7 LYS 3 HG3 0.02 0.01 -0.48 -0.04 1.46 0.97 1f0gA7 LYS 3 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1f0gA7 LYS 3 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1f0gA7 LYS 3 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1f0gA7 LYS 3 HE3 0.01 0.00 0.07 -0.04 2.99 3.04 1f0gA7 LEU 4 H 0.13 0.22 0.01 -0.55 8.37 8.18 1f0gA7 LEU 4 HA 0.04 0.25 0.90 -0.75 4.35 4.79 1f0gA7 LEU 4 HB2 0.03 0.04 0.01 -0.04 1.64 1.69 1f0gA7 LEU 4 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 1f0gA7 LEU 4 HG 0.04 -0.17 -0.25 -0.04 1.64 1.22 1f0gA7 LEU 4 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1f0gA7 LEU 4 HD23 0.02 0.06 -0.06 -0.04 0.89 0.86 1f0gA7 PHE 5 H 0.28 0.13 0.03 -0.55 8.34 8.22 1f0gA7 PHE 5 HA 0.01 0.11 0.38 -0.75 4.62 4.36 1f0gA7 PHE 5 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 1f0gA7 PHE 5 HB3 0.01 0.07 -0.05 -0.04 3.06 3.04 1f0gA7 PHE 5 HD2 0.01 -0.03 0.03 -0.04 7.28 7.25 1f0gA7 PHE 5 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 1f0gA7 PHE 5 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1f0gA7 LYS 6 H 0.12 0.06 -0.65 -0.55 8.42 7.39 1f0gA7 LYS 6 HA 0.08 0.15 0.51 -0.75 4.32 4.31 1f0gA7 LYS 6 HB2 0.07 0.01 -0.01 -0.04 1.87 1.90 1f0gA7 LYS 6 HB3 0.05 0.06 -0.05 -0.04 1.79 1.81 1f0gA7 LYS 6 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1f0gA7 LYS 6 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1f0gA7 LYS 6 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 1f0gA7 LYS 6 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.60 1f0gA7 LYS 6 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1f0gA7 LYS 6 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1f0gA7 LYS 7 H 0.03 0.42 -0.31 -0.55 8.42 8.00 1f0gA7 LYS 7 HA 0.02 0.11 0.56 -0.75 4.32 4.26 1f0gA7 LYS 7 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 1f0gA7 LYS 7 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1f0gA7 LYS 7 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 1f0gA7 LYS 7 HG3 -0.03 0.11 -0.21 -0.04 1.46 1.28 1f0gA7 LYS 7 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.47 1f0gA7 LYS 7 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1f0gA7 LYS 7 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1f0gA7 LYS 7 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1f0gA7 ILE 8 H -0.01 0.27 -0.75 -0.55 8.25 7.21 1f0gA7 ILE 8 HA -0.04 0.08 0.48 -0.75 4.18 3.94 1f0gA7 ILE 8 HB -0.03 0.11 0.03 -0.04 1.89 1.96 1f0gA7 ILE 8 HG12 -0.21 -0.02 -0.04 -0.04 1.49 1.18 1f0gA7 ILE 8 HG13 -0.12 -0.02 -0.04 -0.04 1.21 0.99 1f0gA7 ILE 8 HG23 -0.08 -0.02 0.09 -0.04 0.93 0.88 1f0gA7 ILE 8 HD13 -0.55 -0.01 0.10 -0.04 0.88 0.38 1f0gA7 GLY 9 H 0.02 0.24 -0.49 -0.55 8.43 7.66 1f0gA7 GLY 9 HA2 0.03 0.16 0.66 -0.51 4.01 4.35 1f0gA7 GLY 9 HA3 0.04 0.08 0.29 -0.51 4.01 3.90 1f0gA7 ILE 10 H 0.04 0.30 -0.46 -0.55 8.25 7.59 1f0gA7 ILE 10 HA 0.15 0.18 0.85 -0.75 4.18 4.60 1f0gA7 ILE 10 HB 0.06 0.09 0.08 -0.04 1.89 2.09 1f0gA7 ILE 10 HG12 0.12 0.10 -0.19 -0.04 1.49 1.48 1f0gA7 ILE 10 HG13 0.06 -0.14 -0.41 -0.04 1.21 0.69 1f0gA7 ILE 10 HG23 0.18 -0.01 0.12 -0.04 0.93 1.19 1f0gA7 ILE 10 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1f0gA7 GLY 11 H 0.05 0.30 -0.23 -0.55 8.43 8.00 1f0gA7 GLY 11 HA2 0.06 0.14 0.56 -0.51 4.01 4.26 1f0gA7 GLY 11 HA3 0.04 0.12 0.31 -0.51 4.01 3.97 1f0gA7 LYS 12 H 0.07 0.12 -0.27 -0.55 8.42 7.79 1f0gA7 LYS 12 HA 0.10 0.17 0.55 -0.75 4.32 4.39 1f0gA7 LYS 12 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1f0gA7 LYS 12 HB3 -0.06 0.05 -0.07 -0.04 1.79 1.67 1f0gA7 LYS 12 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 1f0gA7 LYS 12 HG3 -0.05 0.01 0.06 -0.04 1.46 1.45 1f0gA7 LYS 12 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1f0gA7 LYS 12 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1f0gA7 LYS 12 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1f0gA7 LYS 12 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 1f0gA7 PHE 13 H 0.20 0.14 -0.43 -0.55 8.34 7.70 1f0gA7 PHE 13 HA 0.04 0.13 0.54 -0.75 4.62 4.58 1f0gA7 PHE 13 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 1f0gA7 PHE 13 HB3 0.02 0.08 0.01 -0.04 3.06 3.13 1f0gA7 PHE 13 HD2 0.02 -0.02 0.09 -0.04 7.28 7.33 1f0gA7 PHE 13 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 1f0gA7 PHE 13 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1f0gA7 LEU 14 H 0.19 0.26 -0.20 -0.55 8.37 8.07 1f0gA7 LEU 14 HA 0.09 0.09 0.44 -0.75 4.35 4.22 1f0gA7 LEU 14 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 1f0gA7 LEU 14 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 1f0gA7 LEU 14 HG 0.02 -0.00 0.08 -0.04 1.64 1.69 1f0gA7 LEU 14 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1f0gA7 LEU 14 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 1f0gA7 HIS 15 H 0.20 0.07 -0.82 -0.55 8.41 7.32 1f0gA7 HIS 15 HA 0.02 0.12 0.50 -0.75 4.63 4.51 1f0gA7 HIS 15 HB2 0.03 0.13 0.15 -0.04 3.26 3.52 1f0gA7 HIS 15 HB3 0.03 0.10 0.01 -0.04 3.20 3.29 1f0gA7 HIS 15 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 1f0gA7 HIS 15 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 1f0gA7 SER 16 H 0.20 0.30 -0.21 -0.55 8.46 8.19 1f0gA7 SER 16 HA 0.22 0.06 0.35 -0.75 4.49 4.37 1f0gA7 SER 16 HB2 0.08 0.00 0.13 -0.04 3.95 4.12 1f0gA7 SER 16 HB3 0.19 0.15 0.21 -0.04 3.93 4.44 1f0gA7 ALA 17 H 0.15 0.23 -0.53 -0.55 8.40 7.70 1f0gA7 ALA 17 HA 0.13 0.07 0.64 -0.75 4.34 4.43 1f0gA7 ALA 17 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 1f0gA7 LYS 18 H 0.06 0.19 -0.48 -0.55 8.42 7.64 1f0gA7 LYS 18 HA -0.04 0.08 0.56 -0.75 4.32 4.18 1f0gA7 LYS 18 HB2 -0.11 0.01 0.28 -0.04 1.87 2.01 1f0gA7 LYS 18 HB3 -0.16 -0.05 0.13 -0.04 1.79 1.67 1f0gA7 LYS 18 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1f0gA7 LYS 18 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.29 1f0gA7 LYS 18 HD2 -0.10 -0.03 0.05 -0.04 1.69 1.56 1f0gA7 LYS 18 HD3 -0.06 0.02 0.07 -0.04 1.68 1.67 1f0gA7 LYS 18 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1f0gA7 LYS 18 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1f0gA7 LYS 19 H -0.01 0.08 -0.57 -0.55 8.42 7.37 1f0gA7 LYS 19 HA -0.28 0.17 0.80 -0.75 4.32 4.26 1f0gA7 LYS 19 HB2 -0.03 0.11 -0.08 -0.04 1.87 1.84 1f0gA7 LYS 19 HB3 -0.81 -0.02 -0.04 -0.04 1.79 0.88 1f0gA7 LYS 19 HG2 -0.34 -0.01 0.10 -0.04 1.46 1.17 1f0gA7 LYS 19 HG3 -0.08 0.03 -0.05 -0.04 1.46 1.32 1f0gA7 LYS 19 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1f0gA7 LYS 19 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1f0gA7 LYS 19 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 1f0gA7 LYS 19 HE3 -0.57 0.03 -0.02 -0.04 2.99 2.40 1f0gA7 PHE 20 H 0.01 0.02 -0.28 -0.55 8.34 7.53 1f0gA7 PHE 20 HA 0.02 0.15 0.48 -0.75 4.62 4.52 1f0gA7 PHE 20 HB2 0.03 0.22 0.06 -0.04 3.15 3.43 1f0gA7 PHE 20 HB3 0.02 -0.05 0.07 -0.04 3.06 3.06 1f0gA7 PHE 20 HD2 0.02 0.00 0.01 -0.04 7.28 7.28 1f0gA7 PHE 20 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.28 1f0gA7 PHE 20 HZ 0.01 -0.06 -0.01 -0.04 7.32 7.22