============================================================================= 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 -7.443 -6.747 -1.330 -99.200 -91.000 PHE 10 1.000 -6.908 -0.822 4.730 -99.200 -91.000 TYR 17 0.840 4.279 -0.518 4.415 -99.200 -91.000 HIS 26 0.900 18.139 -3.114 3.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA2 GLY 1 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 2g9pA2 GLY 1 HA3 0.07 -0.04 0.19 -0.51 4.01 3.71 2g9pA2 LEU 2 H 0.05 0.18 0.14 -0.55 8.37 8.20 2g9pA2 LEU 2 HA 0.00 0.14 0.51 -0.75 4.35 4.25 2g9pA2 LEU 2 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2g9pA2 LEU 2 HB3 0.05 0.00 0.13 -0.04 1.64 1.78 2g9pA2 LEU 2 HG 0.02 -0.05 -0.08 -0.04 1.64 1.49 2g9pA2 LEU 2 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 2g9pA2 LEU 2 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 2g9pA2 PHE 3 H 0.19 0.11 -0.11 -0.55 8.34 7.98 2g9pA2 PHE 3 HA -0.01 0.07 0.38 -0.75 4.62 4.31 2g9pA2 PHE 3 HB2 0.01 0.03 0.09 -0.04 3.15 3.24 2g9pA2 PHE 3 HB3 -0.00 0.03 0.02 -0.04 3.06 3.06 2g9pA2 PHE 3 HD2 0.03 0.02 -0.06 -0.04 7.28 7.22 2g9pA2 PHE 3 HE2 0.05 0.03 -0.04 -0.04 7.38 7.37 2g9pA2 PHE 3 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2g9pA2 GLY 4 H 0.07 0.25 -0.46 -0.55 8.43 7.74 2g9pA2 GLY 4 HA2 -0.16 0.02 0.36 -0.51 4.01 3.71 2g9pA2 GLY 4 HA3 -0.03 0.18 0.26 -0.51 4.01 3.91 2g9pA2 LYS 5 H -0.08 0.29 -0.25 -0.55 8.42 7.82 2g9pA2 LYS 5 HA -0.13 0.08 0.50 -0.75 4.32 4.02 2g9pA2 LYS 5 HB2 -0.08 0.08 0.22 -0.04 1.87 2.04 2g9pA2 LYS 5 HB3 -0.10 -0.00 0.04 -0.04 1.79 1.69 2g9pA2 LYS 5 HG2 -0.06 0.00 0.02 -0.04 1.46 1.38 2g9pA2 LYS 5 HG3 -0.05 0.08 0.05 -0.04 1.46 1.50 2g9pA2 LYS 5 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2g9pA2 LYS 5 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2g9pA2 LYS 5 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2g9pA2 LYS 5 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.96 2g9pA2 LEU 6 H -0.19 0.62 0.08 -0.55 8.37 8.33 2g9pA2 LEU 6 HA -0.54 0.04 0.43 -0.75 4.35 3.52 2g9pA2 LEU 6 HB2 -0.21 0.06 0.17 -0.04 1.64 1.61 2g9pA2 LEU 6 HB3 -0.33 -0.03 0.02 -0.04 1.64 1.26 2g9pA2 LEU 6 HG -0.08 0.07 0.06 -0.04 1.64 1.65 2g9pA2 LEU 6 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2g9pA2 LEU 6 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2g9pA2 ILE 7 H -0.47 0.57 -0.37 -0.55 8.25 7.43 2g9pA2 ILE 7 HA -0.26 -0.08 0.35 -0.75 4.18 3.43 2g9pA2 ILE 7 HB -0.44 0.17 0.17 -0.04 1.89 1.75 2g9pA2 ILE 7 HG12 -0.82 0.03 0.05 -0.04 1.49 0.70 2g9pA2 ILE 7 HG13 -1.48 0.01 -0.02 -0.04 1.21 -0.32 2g9pA2 ILE 7 HG23 -0.14 -0.04 -0.06 -0.04 0.93 0.65 2g9pA2 ILE 7 HD13 -0.06 -0.04 0.01 -0.04 0.88 0.76 2g9pA2 LYS 8 H -0.24 0.63 -0.01 -0.55 8.42 8.24 2g9pA2 LYS 8 HA -0.10 -0.03 0.50 -0.75 4.32 3.93 2g9pA2 LYS 8 HB2 -0.11 0.08 0.22 -0.04 1.87 2.01 2g9pA2 LYS 8 HB3 -0.14 0.13 0.22 -0.04 1.79 1.96 2g9pA2 LYS 8 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 2g9pA2 LYS 8 HG3 -0.07 0.01 -0.07 -0.04 1.46 1.29 2g9pA2 LYS 8 HD2 -0.05 -0.04 0.09 -0.04 1.69 1.64 2g9pA2 LYS 8 HD3 -0.05 0.00 0.05 -0.04 1.68 1.63 2g9pA2 LYS 8 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 2g9pA2 LYS 8 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2g9pA2 LYS 9 H -0.35 0.54 -0.34 -0.55 8.42 7.71 2g9pA2 LYS 9 HA -0.09 0.03 0.24 -0.75 4.32 3.74 2g9pA2 LYS 9 HB2 -0.48 0.12 0.18 -0.04 1.87 1.65 2g9pA2 LYS 9 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.64 2g9pA2 LYS 9 HG2 -0.16 0.05 0.02 -0.04 1.46 1.32 2g9pA2 LYS 9 HG3 -0.16 -0.08 -0.05 -0.04 1.46 1.13 2g9pA2 LYS 9 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 2g9pA2 LYS 9 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.59 2g9pA2 LYS 9 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2g9pA2 LYS 9 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2g9pA2 PHE 10 H -0.42 0.37 -0.06 -0.55 8.34 7.68 2g9pA2 PHE 10 HA -0.03 0.11 0.54 -0.75 4.62 4.48 2g9pA2 PHE 10 HB2 -0.06 -0.06 0.22 -0.04 3.15 3.21 2g9pA2 PHE 10 HB3 -0.04 -0.18 0.10 -0.04 3.06 2.89 2g9pA2 PHE 10 HD2 -0.06 -0.07 -0.06 -0.04 7.28 7.04 2g9pA2 PHE 10 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 2g9pA2 PHE 10 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2g9pA2 GLY 11 H 0.01 0.54 -0.18 -0.55 8.43 8.25 2g9pA2 GLY 11 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 2g9pA2 GLY 11 HA3 0.03 0.13 0.67 -0.51 4.01 4.34 2g9pA2 ARG 12 H 0.05 0.36 0.09 -0.55 8.46 8.41 2g9pA2 ARG 12 HA 0.05 -0.07 0.33 -0.75 4.34 3.90 2g9pA2 ARG 12 HB2 0.03 0.31 0.01 -0.04 1.90 2.20 2g9pA2 ARG 12 HB3 0.03 -0.08 0.18 -0.04 1.80 1.90 2g9pA2 ARG 12 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2g9pA2 ARG 12 HG3 -0.00 0.00 -0.30 -0.04 1.67 1.33 2g9pA2 ARG 12 HD2 0.01 0.07 -0.08 -0.04 3.22 3.18 2g9pA2 ARG 12 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 2g9pA2 LYS 13 H 0.11 0.15 -0.60 -0.55 8.42 7.53 2g9pA2 LYS 13 HA 0.05 0.17 0.59 -0.75 4.32 4.37 2g9pA2 LYS 13 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2g9pA2 LYS 13 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2g9pA2 LYS 13 HG2 0.05 0.09 -0.13 -0.04 1.46 1.42 2g9pA2 LYS 13 HG3 0.03 0.15 0.09 -0.04 1.46 1.69 2g9pA2 LYS 13 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2g9pA2 LYS 13 HD3 0.04 -0.07 0.03 -0.04 1.68 1.64 2g9pA2 LYS 13 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2g9pA2 LYS 13 HE3 0.02 0.02 0.03 -0.04 2.99 3.03 2g9pA2 ALA 14 H 0.08 0.06 -0.10 -0.55 8.40 7.89 2g9pA2 ALA 14 HA -0.03 0.16 0.45 -0.75 4.34 4.17 2g9pA2 ALA 14 HB3 0.04 0.02 0.03 -0.04 1.41 1.47 2g9pA2 ILE 15 H 0.09 0.02 -0.35 -0.55 8.25 7.46 2g9pA2 ILE 15 HA 0.10 0.10 0.43 -0.75 4.18 4.06 2g9pA2 ILE 15 HB 0.06 0.10 0.10 -0.04 1.89 2.11 2g9pA2 ILE 15 HG12 0.13 0.05 -0.01 -0.04 1.49 1.62 2g9pA2 ILE 15 HG13 0.12 -0.12 -0.04 -0.04 1.21 1.13 2g9pA2 ILE 15 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 2g9pA2 ILE 15 HD13 0.06 0.00 0.01 -0.04 0.88 0.92 2g9pA2 SER 16 H 0.07 0.42 -0.23 -0.55 8.46 8.17 2g9pA2 SER 16 HA 0.04 0.04 0.35 -0.75 4.49 4.17 2g9pA2 SER 16 HB2 0.07 0.04 0.19 -0.04 3.95 4.20 2g9pA2 SER 16 HB3 0.04 -0.01 0.04 -0.04 3.93 3.95 2g9pA2 TYR 17 H 0.17 0.49 -0.33 -0.55 8.29 8.07 2g9pA2 TYR 17 HA -0.00 0.06 0.43 -0.75 4.56 4.29 2g9pA2 TYR 17 HB2 -0.02 0.07 0.12 -0.04 3.06 3.18 2g9pA2 TYR 17 HB3 -0.02 0.08 0.13 -0.04 2.98 3.12 2g9pA2 TYR 17 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 2g9pA2 TYR 17 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 2g9pA2 ALA 18 H 0.14 0.36 -0.30 -0.55 8.40 8.06 2g9pA2 ALA 18 HA 0.03 0.04 0.45 -0.75 4.34 4.11 2g9pA2 ALA 18 HB3 0.08 0.03 0.11 -0.04 1.41 1.60 2g9pA2 VAL 19 H 0.02 0.56 -0.17 -0.55 8.24 8.10 2g9pA2 VAL 19 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2g9pA2 VAL 19 HB 0.01 0.09 0.12 -0.04 2.12 2.30 2g9pA2 VAL 19 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2g9pA2 VAL 19 HG23 0.02 0.00 -0.01 -0.04 0.95 0.93 2g9pA2 LYS 20 H -0.05 0.53 -0.17 -0.55 8.42 8.18 2g9pA2 LYS 20 HA -0.06 0.04 0.31 -0.75 4.32 3.86 2g9pA2 LYS 20 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 2g9pA2 LYS 20 HB3 -0.14 0.01 0.13 -0.04 1.79 1.74 2g9pA2 LYS 20 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 2g9pA2 LYS 20 HG3 -0.10 0.06 -0.17 -0.04 1.46 1.21 2g9pA2 LYS 20 HD2 -0.05 0.04 0.01 -0.04 1.69 1.65 2g9pA2 LYS 20 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 2g9pA2 LYS 20 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2g9pA2 LYS 20 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2g9pA2 LYS 21 H -0.23 0.56 -0.29 -0.55 8.42 7.91 2g9pA2 LYS 21 HA -0.18 0.23 0.37 -0.75 4.32 3.98 2g9pA2 LYS 21 HB2 -0.51 0.02 0.12 -0.04 1.87 1.45 2g9pA2 LYS 21 HB3 -0.18 0.06 0.14 -0.04 1.79 1.77 2g9pA2 LYS 21 HG2 -0.07 -0.05 -0.18 -0.04 1.46 1.12 2g9pA2 LYS 21 HG3 -0.12 0.05 0.07 -0.04 1.46 1.42 2g9pA2 LYS 21 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2g9pA2 LYS 21 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2g9pA2 LYS 21 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2g9pA2 LYS 21 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 2g9pA2 ALA 22 H -0.07 0.41 -0.39 -0.55 8.40 7.81 2g9pA2 ALA 22 HA -0.04 0.02 0.37 -0.75 4.34 3.93 2g9pA2 ALA 22 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 2g9pA2 ARG 23 H -0.06 0.27 -0.85 -0.55 8.46 7.26 2g9pA2 ARG 23 HA -0.04 0.10 0.60 -0.75 4.34 4.25 2g9pA2 ARG 23 HB2 -0.04 0.07 0.07 -0.04 1.90 1.96 2g9pA2 ARG 23 HB3 -0.03 -0.10 0.21 -0.04 1.80 1.84 2g9pA2 ARG 23 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.67 2g9pA2 ARG 23 HG3 -0.03 0.07 -0.30 -0.04 1.67 1.38 2g9pA2 ARG 23 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2g9pA2 ARG 23 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2g9pA2 GLY 24 H -0.07 0.35 -0.32 -0.55 8.43 7.85 2g9pA2 GLY 24 HA2 -0.10 -0.07 0.38 -0.51 4.01 3.71 2g9pA2 GLY 24 HA3 -0.07 0.08 0.47 -0.51 4.01 3.98 2g9pA2 LYS 25 H -0.13 0.06 0.15 -0.55 8.42 7.95 2g9pA2 LYS 25 HA -0.04 0.14 0.60 -0.75 4.32 4.27 2g9pA2 LYS 25 HB2 -0.06 -0.06 0.14 -0.04 1.87 1.85 2g9pA2 LYS 25 HB3 0.10 -0.03 0.05 -0.04 1.79 1.87 2g9pA2 LYS 25 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2g9pA2 LYS 25 HG3 -0.05 0.03 0.11 -0.04 1.46 1.52 2g9pA2 LYS 25 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 2g9pA2 LYS 25 HD3 0.04 -0.04 0.01 -0.04 1.68 1.66 2g9pA2 LYS 25 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2g9pA2 LYS 25 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 2g9pA2 HIS 26 H -0.31 0.18 -0.09 -0.55 8.41 7.65 2g9pA2 HIS 26 HA -0.02 0.23 0.35 -0.75 4.63 4.43 2g9pA2 HIS 26 HB2 -0.01 0.00 0.05 -0.04 3.26 3.26 2g9pA2 HIS 26 HB3 -0.01 0.15 -0.12 -0.04 3.20 3.17 2g9pA2 HIS 26 HD2 -0.01 0.01 -0.17 -0.04 6.97 6.76 2g9pA2 HIS 26 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70