============================================================================= 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 -11.004 -2.210 -6.466 -99.200 -91.000 PHE 13 1.000 5.464 4.219 3.322 -99.200 -91.000 HIS 15 0.900 8.155 -2.818 -5.292 -99.200 -91.000 PHE 20 1.000 16.411 4.071 -2.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA18 LYS 1 HA 0.01 -0.10 0.19 -0.75 4.32 3.66 1f0gA18 LYS 1 HB2 0.02 -0.01 0.08 -0.04 1.87 1.91 1f0gA18 LYS 1 HB3 0.02 0.02 0.18 -0.04 1.79 1.98 1f0gA18 LYS 1 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1f0gA18 LYS 1 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 1f0gA18 LYS 1 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1f0gA18 LYS 1 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1f0gA18 LYS 1 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1f0gA18 LYS 1 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1f0gA18 LEU 2 H -0.00 0.06 0.04 -0.55 8.37 7.92 1f0gA18 LEU 2 HA -0.02 -0.09 0.41 -0.75 4.35 3.90 1f0gA18 LEU 2 HB2 -0.02 -0.00 -0.63 -0.04 1.64 0.95 1f0gA18 LEU 2 HB3 -0.05 0.02 0.16 -0.04 1.64 1.74 1f0gA18 LEU 2 HG -0.04 -0.03 0.08 -0.04 1.64 1.60 1f0gA18 LEU 2 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1f0gA18 LEU 2 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.70 1f0gA18 LYS 3 H -0.02 0.11 0.06 -0.55 8.42 8.02 1f0gA18 LYS 3 HA 0.07 0.26 0.80 -0.75 4.32 4.70 1f0gA18 LYS 3 HB2 0.02 -0.01 -0.12 -0.04 1.87 1.73 1f0gA18 LYS 3 HB3 0.03 -0.04 0.21 -0.04 1.79 1.95 1f0gA18 LYS 3 HG2 0.09 0.06 0.10 -0.04 1.46 1.67 1f0gA18 LYS 3 HG3 0.04 0.10 -0.13 -0.04 1.46 1.43 1f0gA18 LYS 3 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 1f0gA18 LYS 3 HD3 0.03 -0.01 0.02 -0.04 1.68 1.69 1f0gA18 LYS 3 HE2 0.06 -0.11 0.13 -0.04 2.99 3.03 1f0gA18 LYS 3 HE3 0.10 0.01 0.03 -0.04 2.99 3.09 1f0gA18 LEU 4 H -0.11 0.25 -0.02 -0.55 8.37 7.94 1f0gA18 LEU 4 HA -0.02 0.15 0.58 -0.75 4.35 4.31 1f0gA18 LEU 4 HB2 -0.09 -0.02 0.11 -0.04 1.64 1.61 1f0gA18 LEU 4 HB3 -0.16 0.07 0.01 -0.04 1.64 1.52 1f0gA18 LEU 4 HG -0.03 -0.06 0.17 -0.04 1.64 1.68 1f0gA18 LEU 4 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1f0gA18 LEU 4 HD23 -0.06 0.02 0.01 -0.04 0.89 0.82 1f0gA18 PHE 5 H 0.06 0.11 -0.61 -0.55 8.34 7.35 1f0gA18 PHE 5 HA 0.00 0.11 0.35 -0.75 4.62 4.33 1f0gA18 PHE 5 HB2 0.00 0.00 0.03 -0.04 3.15 3.14 1f0gA18 PHE 5 HB3 0.00 0.05 -0.06 -0.04 3.06 3.00 1f0gA18 PHE 5 HD2 0.00 0.03 0.04 -0.04 7.28 7.30 1f0gA18 PHE 5 HE2 0.00 0.04 -0.00 -0.04 7.38 7.37 1f0gA18 PHE 5 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1f0gA18 LYS 6 H 0.12 0.23 -0.43 -0.55 8.42 7.78 1f0gA18 LYS 6 HA 0.08 0.10 0.48 -0.75 4.32 4.22 1f0gA18 LYS 6 HB2 0.06 0.04 0.09 -0.04 1.87 2.01 1f0gA18 LYS 6 HB3 0.04 0.06 0.05 -0.04 1.79 1.91 1f0gA18 LYS 6 HG2 0.03 -0.06 0.13 -0.04 1.46 1.52 1f0gA18 LYS 6 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1f0gA18 LYS 6 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1f0gA18 LYS 6 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1f0gA18 LYS 6 HE2 0.01 0.01 -0.12 -0.04 2.99 2.86 1f0gA18 LYS 6 HE3 0.02 -0.06 -0.22 -0.04 2.99 2.69 1f0gA18 LYS 7 H 0.05 0.35 -0.44 -0.55 8.42 7.82 1f0gA18 LYS 7 HA 0.02 0.09 0.52 -0.75 4.32 4.19 1f0gA18 LYS 7 HB2 0.00 0.19 0.17 -0.04 1.87 2.19 1f0gA18 LYS 7 HB3 0.00 0.00 0.15 -0.04 1.79 1.91 1f0gA18 LYS 7 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1f0gA18 LYS 7 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1f0gA18 LYS 7 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.67 1f0gA18 LYS 7 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1f0gA18 LYS 7 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1f0gA18 LYS 7 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1f0gA18 ILE 8 H 0.07 0.25 -0.80 -0.55 8.25 7.23 1f0gA18 ILE 8 HA 0.05 0.18 0.79 -0.75 4.18 4.45 1f0gA18 ILE 8 HB 0.11 0.14 0.03 -0.04 1.89 2.13 1f0gA18 ILE 8 HG12 0.05 0.03 -0.21 -0.04 1.49 1.32 1f0gA18 ILE 8 HG13 0.11 0.02 -0.12 -0.04 1.21 1.18 1f0gA18 ILE 8 HG23 0.07 -0.01 0.07 -0.04 0.93 1.02 1f0gA18 ILE 8 HD13 0.19 -0.01 -0.01 -0.04 0.88 1.01 1f0gA18 GLY 9 H 0.05 0.32 -0.09 -0.55 8.43 8.16 1f0gA18 GLY 9 HA2 0.04 0.10 0.44 -0.51 4.01 4.09 1f0gA18 GLY 9 HA3 0.04 0.10 0.35 -0.51 4.01 3.99 1f0gA18 ILE 10 H 0.05 0.17 -0.47 -0.55 8.25 7.44 1f0gA18 ILE 10 HA 0.13 0.10 0.51 -0.75 4.18 4.16 1f0gA18 ILE 10 HB 0.03 0.11 -0.04 -0.04 1.89 1.95 1f0gA18 ILE 10 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.35 1f0gA18 ILE 10 HG13 -0.01 0.06 -0.00 -0.04 1.21 1.22 1f0gA18 ILE 10 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 1f0gA18 ILE 10 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 1f0gA18 GLY 11 H 0.06 0.54 -0.69 -0.55 8.43 7.80 1f0gA18 GLY 11 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 1f0gA18 GLY 11 HA3 0.05 0.14 0.31 -0.51 4.01 4.00 1f0gA18 LYS 12 H 0.09 0.24 -0.55 -0.55 8.42 7.65 1f0gA18 LYS 12 HA 0.07 0.13 0.58 -0.75 4.32 4.35 1f0gA18 LYS 12 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 1f0gA18 LYS 12 HB3 0.07 0.07 0.09 -0.04 1.79 1.98 1f0gA18 LYS 12 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.33 1f0gA18 LYS 12 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1f0gA18 LYS 12 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1f0gA18 LYS 12 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.54 1f0gA18 LYS 12 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1f0gA18 LYS 12 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1f0gA18 PHE 13 H 0.24 0.30 -0.18 -0.55 8.34 8.14 1f0gA18 PHE 13 HA 0.03 0.06 0.47 -0.75 4.62 4.42 1f0gA18 PHE 13 HB2 0.02 0.00 0.20 -0.04 3.15 3.34 1f0gA18 PHE 13 HB3 0.03 0.07 0.02 -0.04 3.06 3.13 1f0gA18 PHE 13 HD2 0.02 -0.01 -0.00 -0.04 7.28 7.25 1f0gA18 PHE 13 HE2 0.01 0.02 0.00 -0.04 7.38 7.36 1f0gA18 PHE 13 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 1f0gA18 LEU 14 H 0.20 0.26 -0.27 -0.55 8.37 8.01 1f0gA18 LEU 14 HA 0.14 0.07 0.36 -0.75 4.35 4.17 1f0gA18 LEU 14 HB2 0.12 0.03 0.09 -0.04 1.64 1.84 1f0gA18 LEU 14 HB3 0.11 0.05 -0.06 -0.04 1.64 1.70 1f0gA18 LEU 14 HG 0.07 0.00 0.01 -0.04 1.64 1.68 1f0gA18 LEU 14 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1f0gA18 LEU 14 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1f0gA18 HIS 15 H 0.19 0.12 -0.56 -0.55 8.41 7.61 1f0gA18 HIS 15 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1f0gA18 HIS 15 HB2 0.03 0.10 0.13 -0.04 3.26 3.48 1f0gA18 HIS 15 HB3 0.01 0.06 0.13 -0.04 3.20 3.35 1f0gA18 HIS 15 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 1f0gA18 HIS 15 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 1f0gA18 SER 16 H 0.07 0.80 0.07 -0.55 8.46 8.85 1f0gA18 SER 16 HA -0.02 0.02 0.34 -0.75 4.49 4.08 1f0gA18 SER 16 HB2 -0.21 -0.03 0.09 -0.04 3.95 3.77 1f0gA18 SER 16 HB3 -0.19 0.13 0.33 -0.04 3.93 4.16 1f0gA18 ALA 17 H -0.03 0.45 -0.17 -0.55 8.40 8.11 1f0gA18 ALA 17 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1f0gA18 ALA 17 HB3 0.06 0.03 0.06 -0.04 1.41 1.53 1f0gA18 LYS 18 H -0.04 0.26 -0.96 -0.55 8.42 7.12 1f0gA18 LYS 18 HA -0.04 0.03 0.57 -0.75 4.32 4.13 1f0gA18 LYS 18 HB2 -0.04 0.34 0.32 -0.04 1.87 2.45 1f0gA18 LYS 18 HB3 -0.32 0.02 0.18 -0.04 1.79 1.63 1f0gA18 LYS 18 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.27 1f0gA18 LYS 18 HG3 -0.04 -0.03 0.13 -0.04 1.46 1.49 1f0gA18 LYS 18 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1f0gA18 LYS 18 HD3 0.03 0.07 0.03 -0.04 1.68 1.77 1f0gA18 LYS 18 HE2 0.14 0.03 -0.18 -0.04 2.99 2.94 1f0gA18 LYS 18 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.02 1f0gA18 LYS 19 H -0.10 0.55 -0.05 -0.55 8.42 8.26 1f0gA18 LYS 19 HA -0.11 0.14 0.80 -0.75 4.32 4.40 1f0gA18 LYS 19 HB2 -0.29 -0.02 -0.02 -0.04 1.87 1.50 1f0gA18 LYS 19 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 1f0gA18 LYS 19 HG2 0.00 -0.04 0.06 -0.04 1.46 1.43 1f0gA18 LYS 19 HG3 -0.07 0.02 0.15 -0.04 1.46 1.51 1f0gA18 LYS 19 HD2 -0.11 0.03 -0.03 -0.04 1.69 1.54 1f0gA18 LYS 19 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 1f0gA18 LYS 19 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1f0gA18 LYS 19 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1f0gA18 PHE 20 H 0.04 0.15 -0.36 -0.55 8.34 7.62 1f0gA18 PHE 20 HA -0.04 0.11 0.40 -0.75 4.62 4.33 1f0gA18 PHE 20 HB2 -0.07 0.01 -0.35 -0.04 3.15 2.70 1f0gA18 PHE 20 HB3 -0.06 -0.06 -0.01 -0.04 3.06 2.88 1f0gA18 PHE 20 HD2 -0.03 -0.01 -0.02 -0.04 7.28 7.18 1f0gA18 PHE 20 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1f0gA18 PHE 20 HZ -0.02 -0.04 0.01 -0.04 7.32 7.24