============================================================================= 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 -7.319 -6.404 -1.868 -99.200 -91.000 PHE 10 1.000 -7.139 -1.343 4.742 -99.200 -91.000 TYR 17 0.840 3.934 -2.002 5.861 -99.200 -91.000 HIS 26 0.900 7.267 3.105 -5.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA6 GLY 1 HA2 0.03 -0.09 0.21 -0.51 4.01 3.66 2g9pA6 GLY 1 HA3 0.02 -0.04 0.15 -0.51 4.01 3.63 2g9pA6 LEU 2 H 0.06 -0.13 0.12 -0.55 8.37 7.87 2g9pA6 LEU 2 HA 0.01 0.18 0.63 -0.75 4.35 4.42 2g9pA6 LEU 2 HB2 0.03 0.28 -0.06 -0.04 1.64 1.84 2g9pA6 LEU 2 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.58 2g9pA6 LEU 2 HG 0.07 -0.07 -0.20 -0.04 1.64 1.39 2g9pA6 LEU 2 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 2g9pA6 LEU 2 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2g9pA6 PHE 3 H 0.19 0.22 0.19 -0.55 8.34 8.39 2g9pA6 PHE 3 HA -0.01 0.11 0.36 -0.75 4.62 4.33 2g9pA6 PHE 3 HB2 0.01 0.08 0.15 -0.04 3.15 3.36 2g9pA6 PHE 3 HB3 -0.00 -0.02 0.14 -0.04 3.06 3.14 2g9pA6 PHE 3 HD2 0.03 0.01 -0.02 -0.04 7.28 7.25 2g9pA6 PHE 3 HE2 0.05 0.04 -0.03 -0.04 7.38 7.40 2g9pA6 PHE 3 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 2g9pA6 GLY 4 H 0.07 0.01 -0.19 -0.55 8.43 7.77 2g9pA6 GLY 4 HA2 -0.16 0.10 0.40 -0.51 4.01 3.85 2g9pA6 GLY 4 HA3 -0.04 0.11 0.25 -0.51 4.01 3.82 2g9pA6 LYS 5 H -0.08 0.18 -0.31 -0.55 8.42 7.65 2g9pA6 LYS 5 HA -0.13 0.10 0.45 -0.75 4.32 3.99 2g9pA6 LYS 5 HB2 -0.08 0.11 0.14 -0.04 1.87 2.01 2g9pA6 LYS 5 HB3 -0.10 0.04 0.00 -0.04 1.79 1.69 2g9pA6 LYS 5 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 2g9pA6 LYS 5 HG3 -0.05 -0.12 -0.08 -0.04 1.46 1.17 2g9pA6 LYS 5 HD2 -0.03 0.06 -0.04 -0.04 1.69 1.64 2g9pA6 LYS 5 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 2g9pA6 LYS 5 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2g9pA6 LYS 5 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2g9pA6 LEU 6 H -0.19 0.56 0.06 -0.55 8.37 8.26 2g9pA6 LEU 6 HA -0.55 0.06 0.43 -0.75 4.35 3.54 2g9pA6 LEU 6 HB2 -0.20 0.03 0.16 -0.04 1.64 1.59 2g9pA6 LEU 6 HB3 -0.27 -0.01 0.02 -0.04 1.64 1.33 2g9pA6 LEU 6 HG -0.06 0.08 0.02 -0.04 1.64 1.63 2g9pA6 LEU 6 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 2g9pA6 LEU 6 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 2g9pA6 ILE 7 H -0.47 0.55 -0.35 -0.55 8.25 7.42 2g9pA6 ILE 7 HA -0.26 -0.07 0.37 -0.75 4.18 3.46 2g9pA6 ILE 7 HB -0.44 0.16 0.19 -0.04 1.89 1.76 2g9pA6 ILE 7 HG12 -0.91 0.03 0.06 -0.04 1.49 0.63 2g9pA6 ILE 7 HG13 -1.40 0.00 -0.00 -0.04 1.21 -0.24 2g9pA6 ILE 7 HG23 -0.14 -0.04 -0.05 -0.04 0.93 0.66 2g9pA6 ILE 7 HD13 -0.06 -0.03 0.02 -0.04 0.88 0.77 2g9pA6 LYS 8 H -0.24 0.59 -0.00 -0.55 8.42 8.20 2g9pA6 LYS 8 HA -0.10 -0.02 0.49 -0.75 4.32 3.93 2g9pA6 LYS 8 HB2 -0.11 0.05 0.21 -0.04 1.87 1.98 2g9pA6 LYS 8 HB3 -0.14 0.12 0.20 -0.04 1.79 1.94 2g9pA6 LYS 8 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 2g9pA6 LYS 8 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 2g9pA6 LYS 8 HD2 -0.05 -0.03 0.08 -0.04 1.69 1.64 2g9pA6 LYS 8 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.61 2g9pA6 LYS 8 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.91 2g9pA6 LYS 8 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2g9pA6 LYS 9 H -0.36 0.53 -0.35 -0.55 8.42 7.69 2g9pA6 LYS 9 HA -0.10 0.03 0.25 -0.75 4.32 3.74 2g9pA6 LYS 9 HB2 -0.51 0.12 0.18 -0.04 1.87 1.62 2g9pA6 LYS 9 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.63 2g9pA6 LYS 9 HG2 -0.17 0.04 0.01 -0.04 1.46 1.30 2g9pA6 LYS 9 HG3 -0.17 -0.07 -0.05 -0.04 1.46 1.12 2g9pA6 LYS 9 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 2g9pA6 LYS 9 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.59 2g9pA6 LYS 9 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2g9pA6 LYS 9 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2g9pA6 PHE 10 H -0.43 0.36 -0.06 -0.55 8.34 7.65 2g9pA6 PHE 10 HA -0.03 0.11 0.52 -0.75 4.62 4.47 2g9pA6 PHE 10 HB2 -0.06 -0.08 0.22 -0.04 3.15 3.18 2g9pA6 PHE 10 HB3 -0.04 -0.17 0.10 -0.04 3.06 2.92 2g9pA6 PHE 10 HD2 -0.06 -0.07 -0.07 -0.04 7.28 7.04 2g9pA6 PHE 10 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 2g9pA6 PHE 10 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.24 2g9pA6 GLY 11 H 0.00 0.53 -0.19 -0.55 8.43 8.23 2g9pA6 GLY 11 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 2g9pA6 GLY 11 HA3 0.04 0.14 0.67 -0.51 4.01 4.34 2g9pA6 ARG 12 H 0.05 0.35 0.09 -0.55 8.46 8.40 2g9pA6 ARG 12 HA 0.06 -0.08 0.34 -0.75 4.34 3.90 2g9pA6 ARG 12 HB2 0.03 0.32 -0.03 -0.04 1.90 2.18 2g9pA6 ARG 12 HB3 0.04 -0.07 0.19 -0.04 1.80 1.91 2g9pA6 ARG 12 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 2g9pA6 ARG 12 HG3 -0.01 -0.02 -0.23 -0.04 1.67 1.38 2g9pA6 ARG 12 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 2g9pA6 ARG 12 HD3 0.01 0.08 -0.10 -0.04 3.22 3.17 2g9pA6 LYS 13 H 0.12 0.15 -0.63 -0.55 8.42 7.51 2g9pA6 LYS 13 HA 0.06 0.17 0.60 -0.75 4.32 4.40 2g9pA6 LYS 13 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 2g9pA6 LYS 13 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 2g9pA6 LYS 13 HG2 0.05 0.09 -0.13 -0.04 1.46 1.44 2g9pA6 LYS 13 HG3 0.04 0.15 0.09 -0.04 1.46 1.70 2g9pA6 LYS 13 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 2g9pA6 LYS 13 HD3 0.05 -0.07 0.03 -0.04 1.68 1.66 2g9pA6 LYS 13 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 2g9pA6 LYS 13 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 2g9pA6 ALA 14 H 0.09 0.05 -0.10 -0.55 8.40 7.89 2g9pA6 ALA 14 HA -0.03 0.16 0.44 -0.75 4.34 4.15 2g9pA6 ALA 14 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 2g9pA6 ILE 15 H 0.09 0.03 -0.35 -0.55 8.25 7.47 2g9pA6 ILE 15 HA 0.09 0.10 0.43 -0.75 4.18 4.06 2g9pA6 ILE 15 HB 0.06 0.11 0.10 -0.04 1.89 2.12 2g9pA6 ILE 15 HG12 0.13 0.05 -0.00 -0.04 1.49 1.63 2g9pA6 ILE 15 HG13 0.13 -0.12 -0.03 -0.04 1.21 1.14 2g9pA6 ILE 15 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 2g9pA6 ILE 15 HD13 0.06 0.00 0.02 -0.04 0.88 0.92 2g9pA6 SER 16 H 0.08 0.40 -0.23 -0.55 8.46 8.16 2g9pA6 SER 16 HA 0.06 0.04 0.35 -0.75 4.49 4.19 2g9pA6 SER 16 HB2 0.09 0.04 0.19 -0.04 3.95 4.23 2g9pA6 SER 16 HB3 0.09 -0.00 0.04 -0.04 3.93 4.02 2g9pA6 TYR 17 H 0.18 0.51 -0.31 -0.55 8.29 8.12 2g9pA6 TYR 17 HA 0.01 0.06 0.43 -0.75 4.56 4.31 2g9pA6 TYR 17 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 2g9pA6 TYR 17 HB3 -0.02 0.08 0.12 -0.04 2.98 3.12 2g9pA6 TYR 17 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 2g9pA6 TYR 17 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2g9pA6 ALA 18 H 0.14 0.36 -0.30 -0.55 8.40 8.05 2g9pA6 ALA 18 HA 0.03 0.03 0.45 -0.75 4.34 4.10 2g9pA6 ALA 18 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 2g9pA6 VAL 19 H -0.00 0.54 -0.18 -0.55 8.24 8.05 2g9pA6 VAL 19 HA -0.06 0.03 0.38 -0.75 4.13 3.73 2g9pA6 VAL 19 HB -0.07 0.10 0.14 -0.04 2.12 2.25 2g9pA6 VAL 19 HG13 -0.38 -0.00 -0.10 -0.04 0.97 0.45 2g9pA6 VAL 19 HG23 -0.09 -0.00 -0.00 -0.04 0.95 0.82 2g9pA6 LYS 20 H -0.03 0.54 -0.12 -0.55 8.42 8.26 2g9pA6 LYS 20 HA 0.01 0.21 0.33 -0.75 4.32 4.11 2g9pA6 LYS 20 HB2 -0.09 0.00 0.17 -0.04 1.87 1.91 2g9pA6 LYS 20 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.62 2g9pA6 LYS 20 HG2 0.11 -0.05 0.06 -0.04 1.46 1.54 2g9pA6 LYS 20 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 2g9pA6 LYS 20 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 2g9pA6 LYS 20 HD3 0.05 0.17 0.02 -0.04 1.68 1.88 2g9pA6 LYS 20 HE2 0.08 -0.11 -0.01 -0.04 2.99 2.90 2g9pA6 LYS 20 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.89 2g9pA6 LYS 21 H -0.21 0.54 -0.32 -0.55 8.42 7.88 2g9pA6 LYS 21 HA -0.18 0.00 0.37 -0.75 4.32 3.76 2g9pA6 LYS 21 HB2 -0.51 0.02 0.12 -0.04 1.87 1.45 2g9pA6 LYS 21 HB3 -0.17 0.08 0.16 -0.04 1.79 1.82 2g9pA6 LYS 21 HG2 -0.08 0.00 -0.18 -0.04 1.46 1.17 2g9pA6 LYS 21 HG3 -0.13 -0.04 0.04 -0.04 1.46 1.29 2g9pA6 LYS 21 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 2g9pA6 LYS 21 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2g9pA6 LYS 21 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2g9pA6 LYS 21 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2g9pA6 ALA 22 H -0.07 0.42 -0.34 -0.55 8.40 7.86 2g9pA6 ALA 22 HA -0.03 0.06 0.41 -0.75 4.34 4.03 2g9pA6 ALA 22 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.42 2g9pA6 ARG 23 H -0.04 0.28 -0.83 -0.55 8.46 7.33 2g9pA6 ARG 23 HA -0.01 -0.03 0.49 -0.75 4.34 4.04 2g9pA6 ARG 23 HB2 -0.02 0.13 -0.15 -0.04 1.90 1.82 2g9pA6 ARG 23 HB3 -0.01 0.08 0.11 -0.04 1.80 1.94 2g9pA6 ARG 23 HG2 0.05 -0.24 -0.07 -0.04 1.67 1.37 2g9pA6 ARG 23 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 2g9pA6 ARG 23 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2g9pA6 ARG 23 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 2g9pA6 GLY 24 H -0.01 0.14 0.09 -0.55 8.43 8.10 2g9pA6 GLY 24 HA2 -0.00 0.22 0.46 -0.51 4.01 4.18 2g9pA6 GLY 24 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2g9pA6 LYS 25 H 0.02 -0.02 -0.35 -0.55 8.42 7.52 2g9pA6 LYS 25 HA 0.01 0.08 0.48 -0.75 4.32 4.13 2g9pA6 LYS 25 HB2 0.03 -0.02 0.01 -0.04 1.87 1.84 2g9pA6 LYS 25 HB3 0.02 0.00 -0.00 -0.04 1.79 1.77 2g9pA6 LYS 25 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 2g9pA6 LYS 25 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2g9pA6 LYS 25 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2g9pA6 LYS 25 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2g9pA6 LYS 25 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2g9pA6 LYS 25 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2g9pA6 HIS 26 H 0.11 0.33 -0.49 -0.55 8.41 7.82 2g9pA6 HIS 26 HA -0.00 0.07 0.20 -0.75 4.63 4.14 2g9pA6 HIS 26 HB2 -0.01 -0.06 -0.02 -0.04 3.26 3.14 2g9pA6 HIS 26 HB3 -0.01 0.23 -0.00 -0.04 3.20 3.37 2g9pA6 HIS 26 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2g9pA6 HIS 26 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67