============================================================================= 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 3 1.000 -14.100 -3.906 -4.970 -99.200 -91.000 PHE 10 1.000 -5.941 -3.649 3.478 -99.200 -91.000 TYR 17 0.840 4.638 -1.979 4.423 -99.200 -91.000 HIS 26 0.900 14.212 -4.065 2.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA16 GLY 1 HA2 0.04 -0.09 0.21 -0.51 4.01 3.67 2g9pA16 GLY 1 HA3 0.03 -0.04 0.15 -0.51 4.01 3.65 2g9pA16 LEU 2 H 0.08 -0.13 0.11 -0.55 8.37 7.89 2g9pA16 LEU 2 HA 0.04 0.18 0.60 -0.75 4.35 4.41 2g9pA16 LEU 2 HB2 0.05 0.27 -0.04 -0.04 1.64 1.88 2g9pA16 LEU 2 HB3 0.08 -0.07 -0.01 -0.04 1.64 1.60 2g9pA16 LEU 2 HG 0.10 -0.05 -0.21 -0.04 1.64 1.43 2g9pA16 LEU 2 HD13 0.05 -0.00 0.05 -0.04 0.93 0.99 2g9pA16 LEU 2 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 2g9pA16 PHE 3 H 0.21 0.21 0.19 -0.55 8.34 8.39 2g9pA16 PHE 3 HA 0.03 0.13 0.38 -0.75 4.62 4.40 2g9pA16 PHE 3 HB2 0.01 0.07 0.15 -0.04 3.15 3.35 2g9pA16 PHE 3 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 2g9pA16 PHE 3 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 2g9pA16 PHE 3 HE2 0.02 0.04 -0.02 -0.04 7.38 7.37 2g9pA16 PHE 3 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 2g9pA16 GLY 4 H 0.11 -0.01 -0.16 -0.55 8.43 7.81 2g9pA16 GLY 4 HA2 -0.12 0.12 0.39 -0.51 4.01 3.89 2g9pA16 GLY 4 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 2g9pA16 LYS 5 H -0.02 0.12 -0.34 -0.55 8.42 7.63 2g9pA16 LYS 5 HA -0.07 0.08 0.40 -0.75 4.32 3.98 2g9pA16 LYS 5 HB2 -0.00 0.11 0.12 -0.04 1.87 2.05 2g9pA16 LYS 5 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.73 2g9pA16 LYS 5 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.38 2g9pA16 LYS 5 HG3 -0.01 -0.12 -0.08 -0.04 1.46 1.21 2g9pA16 LYS 5 HD2 0.01 0.07 -0.06 -0.04 1.69 1.66 2g9pA16 LYS 5 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2g9pA16 LYS 5 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2g9pA16 LYS 5 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2g9pA16 LEU 6 H -0.02 0.58 0.03 -0.55 8.37 8.41 2g9pA16 LEU 6 HA 0.12 0.02 0.38 -0.75 4.35 4.11 2g9pA16 LEU 6 HB2 -0.02 0.04 0.15 -0.04 1.64 1.76 2g9pA16 LEU 6 HB3 0.09 0.01 -0.00 -0.04 1.64 1.69 2g9pA16 LEU 6 HG 0.07 0.06 0.02 -0.04 1.64 1.76 2g9pA16 LEU 6 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2g9pA16 LEU 6 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 2g9pA16 ILE 7 H -0.26 0.50 -0.42 -0.55 8.25 7.53 2g9pA16 ILE 7 HA -0.14 0.07 0.14 -0.75 4.18 3.49 2g9pA16 ILE 7 HB -0.37 0.09 0.16 -0.04 1.89 1.73 2g9pA16 ILE 7 HG12 -0.89 -0.01 0.02 -0.04 1.49 0.57 2g9pA16 ILE 7 HG13 -1.34 -0.07 -0.02 -0.04 1.21 -0.26 2g9pA16 ILE 7 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2g9pA16 ILE 7 HD13 -0.19 0.00 0.00 -0.04 0.88 0.66 2g9pA16 LYS 8 H -0.14 0.59 0.00 -0.55 8.42 8.31 2g9pA16 LYS 8 HA -0.10 -0.02 0.41 -0.75 4.32 3.85 2g9pA16 LYS 8 HB2 -0.11 0.09 0.23 -0.04 1.87 2.03 2g9pA16 LYS 8 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.63 2g9pA16 LYS 8 HG2 -0.09 0.03 0.13 -0.04 1.46 1.49 2g9pA16 LYS 8 HG3 -0.07 -0.07 0.00 -0.04 1.46 1.28 2g9pA16 LYS 8 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.61 2g9pA16 LYS 8 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.62 2g9pA16 LYS 8 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 2g9pA16 LYS 8 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2g9pA16 LYS 9 H -0.24 0.54 -0.43 -0.55 8.42 7.73 2g9pA16 LYS 9 HA -0.41 0.03 0.35 -0.75 4.32 3.54 2g9pA16 LYS 9 HB2 -0.78 0.09 0.10 -0.04 1.87 1.24 2g9pA16 LYS 9 HB3 -1.47 -0.08 0.03 -0.04 1.79 0.24 2g9pA16 LYS 9 HG2 -0.24 0.02 -0.02 -0.04 1.46 1.17 2g9pA16 LYS 9 HG3 -0.24 -0.06 -0.07 -0.04 1.46 1.05 2g9pA16 LYS 9 HD2 -0.31 -0.02 0.00 -0.04 1.69 1.32 2g9pA16 LYS 9 HD3 -0.26 0.02 -0.03 -0.04 1.68 1.37 2g9pA16 LYS 9 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.78 2g9pA16 LYS 9 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2g9pA16 PHE 10 H -0.14 0.57 -0.13 -0.55 8.34 8.09 2g9pA16 PHE 10 HA -0.03 -0.05 0.98 -0.75 4.62 4.77 2g9pA16 PHE 10 HB2 -0.04 0.17 0.15 -0.04 3.15 3.39 2g9pA16 PHE 10 HB3 -0.02 -0.19 0.16 -0.04 3.06 2.96 2g9pA16 PHE 10 HD2 -0.04 -0.04 0.03 -0.04 7.28 7.19 2g9pA16 PHE 10 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.27 2g9pA16 PHE 10 HZ -0.04 0.01 -0.03 -0.04 7.32 7.23 2g9pA16 GLY 11 H -0.02 0.31 -0.02 -0.55 8.43 8.15 2g9pA16 GLY 11 HA2 -0.01 0.06 0.58 -0.51 4.01 4.12 2g9pA16 GLY 11 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2g9pA16 ARG 12 H 0.04 0.04 -0.03 -0.55 8.46 7.97 2g9pA16 ARG 12 HA 0.06 0.14 0.16 -0.75 4.34 3.94 2g9pA16 ARG 12 HB2 0.03 0.17 -0.14 -0.04 1.90 1.91 2g9pA16 ARG 12 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2g9pA16 ARG 12 HG2 0.04 -0.17 0.14 -0.04 1.67 1.63 2g9pA16 ARG 12 HG3 0.03 0.07 0.14 -0.04 1.67 1.87 2g9pA16 ARG 12 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2g9pA16 ARG 12 HD3 0.02 0.00 0.01 -0.04 3.22 3.22 2g9pA16 LYS 13 H 0.12 0.14 0.08 -0.55 8.42 8.20 2g9pA16 LYS 13 HA 0.08 0.17 0.49 -0.75 4.32 4.31 2g9pA16 LYS 13 HB2 0.21 0.06 0.30 -0.04 1.87 2.39 2g9pA16 LYS 13 HB3 0.10 0.06 0.10 -0.04 1.79 2.00 2g9pA16 LYS 13 HG2 0.03 -0.26 0.08 -0.04 1.46 1.27 2g9pA16 LYS 13 HG3 -0.01 0.32 0.16 -0.04 1.46 1.89 2g9pA16 LYS 13 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 2g9pA16 LYS 13 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 2g9pA16 LYS 13 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 2g9pA16 LYS 13 HE3 -0.02 0.09 0.05 -0.04 2.99 3.06 2g9pA16 ALA 14 H 0.15 0.14 0.04 -0.55 8.40 8.19 2g9pA16 ALA 14 HA 0.06 0.13 0.36 -0.75 4.34 4.13 2g9pA16 ALA 14 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 2g9pA16 ILE 15 H 0.07 0.03 -0.46 -0.55 8.25 7.33 2g9pA16 ILE 15 HA 0.04 0.12 0.41 -0.75 4.18 4.00 2g9pA16 ILE 15 HB 0.04 0.01 0.03 -0.04 1.89 1.93 2g9pA16 ILE 15 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 2g9pA16 ILE 15 HG13 0.02 -0.11 -0.08 -0.04 1.21 1.01 2g9pA16 ILE 15 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2g9pA16 ILE 15 HD13 0.03 0.02 -0.00 -0.04 0.88 0.89 2g9pA16 SER 16 H 0.07 0.44 -0.18 -0.55 8.46 8.24 2g9pA16 SER 16 HA 0.04 0.05 0.44 -0.75 4.49 4.26 2g9pA16 SER 16 HB2 0.08 0.07 0.25 -0.04 3.95 4.32 2g9pA16 SER 16 HB3 0.06 -0.03 0.04 -0.04 3.93 3.96 2g9pA16 TYR 17 H 0.20 0.56 -0.22 -0.55 8.29 8.28 2g9pA16 TYR 17 HA 0.02 0.04 0.41 -0.75 4.56 4.28 2g9pA16 TYR 17 HB2 0.03 0.05 0.11 -0.04 3.06 3.21 2g9pA16 TYR 17 HB3 0.02 0.09 0.13 -0.04 2.98 3.18 2g9pA16 TYR 17 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 2g9pA16 TYR 17 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 2g9pA16 ALA 18 H 0.14 0.38 -0.30 -0.55 8.40 8.07 2g9pA16 ALA 18 HA 0.02 0.03 0.46 -0.75 4.34 4.09 2g9pA16 ALA 18 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 2g9pA16 VAL 19 H 0.01 0.52 -0.16 -0.55 8.24 8.07 2g9pA16 VAL 19 HA -0.01 0.05 0.38 -0.75 4.13 3.79 2g9pA16 VAL 19 HB 0.01 0.08 0.16 -0.04 2.12 2.32 2g9pA16 VAL 19 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2g9pA16 VAL 19 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2g9pA16 LYS 20 H -0.04 0.55 -0.14 -0.55 8.42 8.23 2g9pA16 LYS 20 HA -0.03 0.21 0.33 -0.75 4.32 4.08 2g9pA16 LYS 20 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 2g9pA16 LYS 20 HB3 -0.11 0.00 0.11 -0.04 1.79 1.75 2g9pA16 LYS 20 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 2g9pA16 LYS 20 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.16 2g9pA16 LYS 20 HD2 -0.02 0.12 0.08 -0.04 1.69 1.83 2g9pA16 LYS 20 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2g9pA16 LYS 20 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2g9pA16 LYS 20 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2g9pA16 LYS 21 H -0.19 0.60 -0.28 -0.55 8.42 7.99 2g9pA16 LYS 21 HA -0.07 -0.05 0.48 -0.75 4.32 3.93 2g9pA16 LYS 21 HB2 -0.46 0.04 0.14 -0.04 1.87 1.56 2g9pA16 LYS 21 HB3 -0.15 0.13 0.20 -0.04 1.79 1.92 2g9pA16 LYS 21 HG2 -0.09 -0.00 -0.18 -0.04 1.46 1.14 2g9pA16 LYS 21 HG3 0.05 -0.06 0.04 -0.04 1.46 1.45 2g9pA16 LYS 21 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2g9pA16 LYS 21 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 2g9pA16 LYS 21 HE2 -0.12 -0.00 -0.04 -0.04 2.99 2.80 2g9pA16 LYS 21 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2g9pA16 ALA 22 H -0.05 0.50 -0.24 -0.55 8.40 8.06 2g9pA16 ALA 22 HA -0.06 0.02 0.35 -0.75 4.34 3.89 2g9pA16 ALA 22 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 2g9pA16 ARG 23 H -0.01 0.14 -0.84 -0.55 8.46 7.20 2g9pA16 ARG 23 HA 0.01 0.11 0.34 -0.75 4.34 4.05 2g9pA16 ARG 23 HB2 -0.00 0.03 -0.07 -0.04 1.90 1.81 2g9pA16 ARG 23 HB3 -0.00 0.03 0.16 -0.04 1.80 1.94 2g9pA16 ARG 23 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 2g9pA16 ARG 23 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 2g9pA16 ARG 23 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 2g9pA16 ARG 23 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2g9pA16 GLY 24 H 0.02 0.51 -0.13 -0.55 8.43 8.28 2g9pA16 GLY 24 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 2g9pA16 GLY 24 HA3 -0.02 0.09 0.53 -0.51 4.01 4.11 2g9pA16 LYS 25 H -0.01 0.56 0.22 -0.55 8.42 8.63 2g9pA16 LYS 25 HA -0.08 0.09 0.84 -0.75 4.32 4.42 2g9pA16 LYS 25 HB2 0.01 0.07 0.24 -0.04 1.87 2.14 2g9pA16 LYS 25 HB3 -0.15 -0.05 0.07 -0.04 1.79 1.62 2g9pA16 LYS 25 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 2g9pA16 LYS 25 HG3 -0.06 0.03 -0.08 -0.04 1.46 1.31 2g9pA16 LYS 25 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.46 2g9pA16 LYS 25 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2g9pA16 LYS 25 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 2g9pA16 LYS 25 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 2g9pA16 HIS 26 H 0.14 0.52 0.12 -0.55 8.41 8.65 2g9pA16 HIS 26 HA -0.02 0.23 0.72 -0.75 4.63 4.80 2g9pA16 HIS 26 HB2 -0.03 0.09 0.13 -0.04 3.26 3.41 2g9pA16 HIS 26 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 2g9pA16 HIS 26 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2g9pA16 HIS 26 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.59