============================================================================= 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 -13.478 -5.415 -3.709 -99.200 -91.000 PHE 13 1.000 4.451 -4.246 -5.452 -99.200 -91.000 HIS 15 0.900 5.565 3.131 3.579 -99.200 -91.000 PHE 20 1.000 15.234 -2.963 0.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0gA6 LYS 1 HA 0.02 -0.01 0.16 -0.75 4.32 3.73 1f0gA6 LYS 1 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 1f0gA6 LYS 1 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.70 1f0gA6 LYS 1 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 1f0gA6 LYS 1 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1f0gA6 LYS 1 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1f0gA6 LYS 1 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1f0gA6 LYS 1 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1f0gA6 LYS 1 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1f0gA6 LEU 2 H 0.04 0.14 0.01 -0.55 8.37 8.02 1f0gA6 LEU 2 HA 0.09 0.20 0.66 -0.75 4.35 4.55 1f0gA6 LEU 2 HB2 0.13 0.02 0.17 -0.04 1.64 1.92 1f0gA6 LEU 2 HB3 0.37 -0.06 0.26 -0.04 1.64 2.17 1f0gA6 LEU 2 HG 0.09 0.08 -0.05 -0.04 1.64 1.72 1f0gA6 LEU 2 HD13 0.14 0.01 0.00 -0.04 0.93 1.04 1f0gA6 LEU 2 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 1f0gA6 LYS 3 H 0.05 0.49 -0.31 -0.55 8.42 8.10 1f0gA6 LYS 3 HA 0.04 0.12 0.60 -0.75 4.32 4.33 1f0gA6 LYS 3 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 1f0gA6 LYS 3 HB3 0.03 0.07 0.07 -0.04 1.79 1.91 1f0gA6 LYS 3 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1f0gA6 LYS 3 HG3 0.02 -0.04 0.20 -0.04 1.46 1.59 1f0gA6 LYS 3 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1f0gA6 LYS 3 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 1f0gA6 LYS 3 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1f0gA6 LYS 3 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1f0gA6 LEU 4 H 0.15 0.21 -0.82 -0.55 8.37 7.37 1f0gA6 LEU 4 HA 0.06 0.18 0.77 -0.75 4.35 4.60 1f0gA6 LEU 4 HB2 0.05 0.04 -0.13 -0.04 1.64 1.56 1f0gA6 LEU 4 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1f0gA6 LEU 4 HG 0.03 0.11 -0.02 -0.04 1.64 1.72 1f0gA6 LEU 4 HD13 0.03 0.02 -0.21 -0.04 0.93 0.73 1f0gA6 LEU 4 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1f0gA6 PHE 5 H 0.29 0.26 -0.07 -0.55 8.34 8.27 1f0gA6 PHE 5 HA -0.01 0.07 0.31 -0.75 4.62 4.24 1f0gA6 PHE 5 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 1f0gA6 PHE 5 HB3 -0.01 0.04 -0.06 -0.04 3.06 2.99 1f0gA6 PHE 5 HD2 -0.01 0.02 0.06 -0.04 7.28 7.31 1f0gA6 PHE 5 HE2 -0.01 -0.00 0.04 -0.04 7.38 7.37 1f0gA6 PHE 5 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 1f0gA6 LYS 6 H 0.11 -0.04 -0.80 -0.55 8.42 7.14 1f0gA6 LYS 6 HA 0.03 0.15 0.60 -0.75 4.32 4.35 1f0gA6 LYS 6 HB2 0.03 -0.03 0.03 -0.04 1.87 1.87 1f0gA6 LYS 6 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1f0gA6 LYS 6 HG2 0.05 0.06 -0.04 -0.04 1.46 1.49 1f0gA6 LYS 6 HG3 0.10 -0.08 -0.17 -0.04 1.46 1.28 1f0gA6 LYS 6 HD2 0.06 0.00 -0.08 -0.04 1.69 1.64 1f0gA6 LYS 6 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.60 1f0gA6 LYS 6 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1f0gA6 LYS 6 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1f0gA6 LYS 7 H 0.02 0.06 -0.07 -0.55 8.42 7.88 1f0gA6 LYS 7 HA -0.03 0.07 0.56 -0.75 4.32 4.16 1f0gA6 LYS 7 HB2 0.01 0.06 0.12 -0.04 1.87 2.01 1f0gA6 LYS 7 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1f0gA6 LYS 7 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 1f0gA6 LYS 7 HG3 0.01 -0.13 0.02 -0.04 1.46 1.33 1f0gA6 LYS 7 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1f0gA6 LYS 7 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1f0gA6 LYS 7 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1f0gA6 LYS 7 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1f0gA6 ILE 8 H -0.06 0.38 -0.95 -0.55 8.25 7.07 1f0gA6 ILE 8 HA -0.07 0.05 0.31 -0.75 4.18 3.71 1f0gA6 ILE 8 HB -0.12 0.02 0.00 -0.04 1.89 1.75 1f0gA6 ILE 8 HG12 -0.12 0.02 -0.27 -0.04 1.49 1.08 1f0gA6 ILE 8 HG13 -0.31 0.10 0.09 -0.04 1.21 1.05 1f0gA6 ILE 8 HG23 -0.15 -0.01 -0.01 -0.04 0.93 0.72 1f0gA6 ILE 8 HD13 -0.27 -0.05 -0.14 -0.04 0.88 0.38 1f0gA6 GLY 9 H -0.09 0.04 -0.43 -0.55 8.43 7.40 1f0gA6 GLY 9 HA2 -0.09 0.21 0.84 -0.51 4.01 4.46 1f0gA6 GLY 9 HA3 -0.15 0.07 0.26 -0.51 4.01 3.68 1f0gA6 ILE 10 H -0.08 0.06 -0.16 -0.55 8.25 7.52 1f0gA6 ILE 10 HA -0.16 0.20 0.79 -0.75 4.18 4.24 1f0gA6 ILE 10 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 1f0gA6 ILE 10 HG12 -0.24 0.07 -0.10 -0.04 1.49 1.18 1f0gA6 ILE 10 HG13 -0.14 -0.08 -0.07 -0.04 1.21 0.88 1f0gA6 ILE 10 HG23 0.02 0.01 0.12 -0.04 0.93 1.04 1f0gA6 ILE 10 HD13 -0.05 0.03 -0.00 -0.04 0.88 0.81 1f0gA6 GLY 11 H 0.00 0.15 -0.36 -0.55 8.43 7.68 1f0gA6 GLY 11 HA2 0.05 0.21 0.80 -0.51 4.01 4.56 1f0gA6 GLY 11 HA3 0.04 0.14 0.29 -0.51 4.01 3.97 1f0gA6 LYS 12 H 0.09 0.15 -0.04 -0.55 8.42 8.06 1f0gA6 LYS 12 HA 0.14 0.15 0.56 -0.75 4.32 4.41 1f0gA6 LYS 12 HB2 0.09 0.02 0.09 -0.04 1.87 2.02 1f0gA6 LYS 12 HB3 0.12 0.06 0.01 -0.04 1.79 1.94 1f0gA6 LYS 12 HG2 0.06 0.00 0.05 -0.04 1.46 1.53 1f0gA6 LYS 12 HG3 0.05 0.02 -0.01 -0.04 1.46 1.48 1f0gA6 LYS 12 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1f0gA6 LYS 12 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1f0gA6 LYS 12 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1f0gA6 LYS 12 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1f0gA6 PHE 13 H 0.27 0.06 -0.64 -0.55 8.34 7.48 1f0gA6 PHE 13 HA 0.02 0.14 0.48 -0.75 4.62 4.51 1f0gA6 PHE 13 HB2 0.01 -0.08 0.04 -0.04 3.15 3.08 1f0gA6 PHE 13 HB3 0.01 0.07 -0.08 -0.04 3.06 3.01 1f0gA6 PHE 13 HD2 0.00 -0.05 -0.07 -0.04 7.28 7.12 1f0gA6 PHE 13 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1f0gA6 PHE 13 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1f0gA6 LEU 14 H 0.16 0.20 -0.41 -0.55 8.37 7.77 1f0gA6 LEU 14 HA 0.06 0.13 0.48 -0.75 4.35 4.27 1f0gA6 LEU 14 HB2 0.07 0.06 0.09 -0.04 1.64 1.83 1f0gA6 LEU 14 HB3 0.04 0.07 0.01 -0.04 1.64 1.72 1f0gA6 LEU 14 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1f0gA6 LEU 14 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1f0gA6 LEU 14 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1f0gA6 HIS 15 H 0.17 0.10 -0.39 -0.55 8.41 7.74 1f0gA6 HIS 15 HA 0.02 0.14 0.55 -0.75 4.63 4.59 1f0gA6 HIS 15 HB2 0.03 0.03 0.10 -0.04 3.26 3.38 1f0gA6 HIS 15 HB3 0.02 0.08 -0.00 -0.04 3.20 3.26 1f0gA6 HIS 15 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1f0gA6 HIS 15 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 1f0gA6 SER 16 H 0.09 0.34 -0.21 -0.55 8.46 8.13 1f0gA6 SER 16 HA 0.00 0.06 0.32 -0.75 4.49 4.12 1f0gA6 SER 16 HB2 -0.06 0.29 0.23 -0.04 3.95 4.38 1f0gA6 SER 16 HB3 -0.22 0.05 -0.01 -0.04 3.93 3.71 1f0gA6 ALA 17 H 0.03 0.13 -0.89 -0.55 8.40 7.12 1f0gA6 ALA 17 HA 0.02 0.13 0.70 -0.75 4.34 4.44 1f0gA6 ALA 17 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 1f0gA6 LYS 18 H 0.08 0.20 -0.25 -0.55 8.42 7.89 1f0gA6 LYS 18 HA 0.03 0.10 0.56 -0.75 4.32 4.25 1f0gA6 LYS 18 HB2 0.01 0.15 0.24 -0.04 1.87 2.23 1f0gA6 LYS 18 HB3 0.05 -0.00 0.08 -0.04 1.79 1.88 1f0gA6 LYS 18 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.40 1f0gA6 LYS 18 HG3 0.00 -0.01 0.13 -0.04 1.46 1.55 1f0gA6 LYS 18 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1f0gA6 LYS 18 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1f0gA6 LYS 18 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 1f0gA6 LYS 18 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1f0gA6 LYS 19 H 0.12 0.03 -0.73 -0.55 8.42 7.29 1f0gA6 LYS 19 HA 0.08 0.17 0.75 -0.75 4.32 4.56 1f0gA6 LYS 19 HB2 0.14 0.12 -0.07 -0.04 1.87 2.02 1f0gA6 LYS 19 HB3 0.14 -0.04 0.03 -0.04 1.79 1.88 1f0gA6 LYS 19 HG2 0.13 0.20 -0.15 -0.04 1.46 1.60 1f0gA6 LYS 19 HG3 0.17 -0.04 -0.14 -0.04 1.46 1.41 1f0gA6 LYS 19 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.65 1f0gA6 LYS 19 HD3 0.05 -0.03 0.00 -0.04 1.68 1.67 1f0gA6 LYS 19 HE2 0.05 0.09 0.11 -0.04 2.99 3.21 1f0gA6 LYS 19 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 1f0gA6 PHE 20 H 0.14 0.06 -0.30 -0.55 8.34 7.69 1f0gA6 PHE 20 HA -0.01 0.16 0.53 -0.75 4.62 4.54 1f0gA6 PHE 20 HB2 -0.03 0.03 -0.22 -0.04 3.15 2.89 1f0gA6 PHE 20 HB3 -0.04 0.00 0.10 -0.04 3.06 3.08 1f0gA6 PHE 20 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.23 1f0gA6 PHE 20 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 1f0gA6 PHE 20 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24