============================================================================= 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 -14.130 -3.391 -4.674 -99.200 -91.000 PHE 10 1.000 -5.791 -3.795 3.633 -99.200 -91.000 TYR 17 0.840 4.917 -2.674 3.800 -99.200 -91.000 HIS 26 0.900 15.887 2.552 6.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA14 GLY 1 HA2 0.04 0.03 0.20 -0.51 4.01 3.78 2g9pA14 GLY 1 HA3 0.08 -0.04 0.19 -0.51 4.01 3.73 2g9pA14 LEU 2 H 0.07 0.18 0.14 -0.55 8.37 8.21 2g9pA14 LEU 2 HA 0.04 0.14 0.50 -0.75 4.35 4.27 2g9pA14 LEU 2 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 2g9pA14 LEU 2 HB3 0.07 0.01 0.12 -0.04 1.64 1.80 2g9pA14 LEU 2 HG 0.06 -0.05 -0.07 -0.04 1.64 1.55 2g9pA14 LEU 2 HD13 0.03 0.00 0.07 -0.04 0.93 0.99 2g9pA14 LEU 2 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 2g9pA14 PHE 3 H 0.21 0.10 -0.13 -0.55 8.34 7.97 2g9pA14 PHE 3 HA 0.03 0.07 0.37 -0.75 4.62 4.34 2g9pA14 PHE 3 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 2g9pA14 PHE 3 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 2g9pA14 PHE 3 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.19 2g9pA14 PHE 3 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2g9pA14 PHE 3 HZ 0.01 0.03 -0.02 -0.04 7.32 7.31 2g9pA14 GLY 4 H 0.10 0.25 -0.46 -0.55 8.43 7.77 2g9pA14 GLY 4 HA2 -0.13 0.04 0.34 -0.51 4.01 3.75 2g9pA14 GLY 4 HA3 -0.01 0.16 0.26 -0.51 4.01 3.91 2g9pA14 LYS 5 H -0.02 0.27 -0.26 -0.55 8.42 7.86 2g9pA14 LYS 5 HA -0.07 0.08 0.49 -0.75 4.32 4.06 2g9pA14 LYS 5 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 2g9pA14 LYS 5 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 2g9pA14 LYS 5 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 2g9pA14 LYS 5 HG3 -0.01 0.07 0.04 -0.04 1.46 1.51 2g9pA14 LYS 5 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2g9pA14 LYS 5 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2g9pA14 LYS 5 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2g9pA14 LYS 5 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 2g9pA14 LEU 6 H -0.02 0.62 0.06 -0.55 8.37 8.48 2g9pA14 LEU 6 HA 0.10 0.00 0.39 -0.75 4.35 4.10 2g9pA14 LEU 6 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 2g9pA14 LEU 6 HB3 0.09 0.00 -0.01 -0.04 1.64 1.68 2g9pA14 LEU 6 HG 0.07 0.03 0.05 -0.04 1.64 1.75 2g9pA14 LEU 6 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 2g9pA14 LEU 6 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 2g9pA14 ILE 7 H -0.26 0.53 -0.42 -0.55 8.25 7.56 2g9pA14 ILE 7 HA -0.14 0.06 0.13 -0.75 4.18 3.47 2g9pA14 ILE 7 HB -0.38 0.10 0.13 -0.04 1.89 1.70 2g9pA14 ILE 7 HG12 -0.83 -0.02 0.00 -0.04 1.49 0.60 2g9pA14 ILE 7 HG13 -1.38 -0.06 -0.04 -0.04 1.21 -0.32 2g9pA14 ILE 7 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2g9pA14 ILE 7 HD13 -0.18 -0.00 -0.00 -0.04 0.88 0.65 2g9pA14 LYS 8 H -0.15 0.58 -0.06 -0.55 8.42 8.24 2g9pA14 LYS 8 HA -0.11 -0.03 0.42 -0.75 4.32 3.85 2g9pA14 LYS 8 HB2 -0.10 0.08 0.21 -0.04 1.87 2.02 2g9pA14 LYS 8 HB3 -0.13 0.08 0.20 -0.04 1.79 1.90 2g9pA14 LYS 8 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.30 2g9pA14 LYS 8 HG3 -0.11 -0.01 -0.05 -0.04 1.46 1.26 2g9pA14 LYS 8 HD2 -0.07 -0.01 0.08 -0.04 1.69 1.64 2g9pA14 LYS 8 HD3 -0.06 0.00 0.04 -0.04 1.68 1.62 2g9pA14 LYS 8 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2g9pA14 LYS 8 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.91 2g9pA14 LYS 9 H -0.27 0.54 -0.39 -0.55 8.42 7.75 2g9pA14 LYS 9 HA -0.41 0.04 0.36 -0.75 4.32 3.55 2g9pA14 LYS 9 HB2 -0.92 0.09 0.11 -0.04 1.87 1.10 2g9pA14 LYS 9 HB3 -1.50 -0.08 0.04 -0.04 1.79 0.21 2g9pA14 LYS 9 HG2 -0.26 0.03 -0.02 -0.04 1.46 1.18 2g9pA14 LYS 9 HG3 -0.27 -0.06 -0.05 -0.04 1.46 1.04 2g9pA14 LYS 9 HD2 -0.31 -0.03 0.01 -0.04 1.69 1.32 2g9pA14 LYS 9 HD3 -0.26 0.02 -0.02 -0.04 1.68 1.37 2g9pA14 LYS 9 HE2 -0.12 -0.00 -0.03 -0.04 2.99 2.80 2g9pA14 LYS 9 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 2g9pA14 PHE 10 H -0.16 0.56 -0.15 -0.55 8.34 8.05 2g9pA14 PHE 10 HA -0.03 -0.02 0.98 -0.75 4.62 4.78 2g9pA14 PHE 10 HB2 -0.05 0.17 0.15 -0.04 3.15 3.38 2g9pA14 PHE 10 HB3 -0.03 -0.22 0.16 -0.04 3.06 2.93 2g9pA14 PHE 10 HD2 -0.04 -0.02 0.02 -0.04 7.28 7.19 2g9pA14 PHE 10 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.27 2g9pA14 PHE 10 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 2g9pA14 GLY 11 H -0.02 0.31 -0.03 -0.55 8.43 8.14 2g9pA14 GLY 11 HA2 -0.02 0.06 0.54 -0.51 4.01 4.08 2g9pA14 GLY 11 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2g9pA14 ARG 12 H 0.04 0.04 -0.05 -0.55 8.46 7.93 2g9pA14 ARG 12 HA 0.05 0.14 0.18 -0.75 4.34 3.95 2g9pA14 ARG 12 HB2 0.03 0.17 -0.16 -0.04 1.90 1.90 2g9pA14 ARG 12 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2g9pA14 ARG 12 HG2 0.04 -0.17 0.13 -0.04 1.67 1.63 2g9pA14 ARG 12 HG3 0.03 0.07 0.14 -0.04 1.67 1.87 2g9pA14 ARG 12 HD2 0.02 0.00 0.01 -0.04 3.22 3.22 2g9pA14 ARG 12 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 2g9pA14 LYS 13 H 0.11 0.13 0.05 -0.55 8.42 8.17 2g9pA14 LYS 13 HA 0.08 0.17 0.49 -0.75 4.32 4.31 2g9pA14 LYS 13 HB2 0.23 0.04 0.27 -0.04 1.87 2.37 2g9pA14 LYS 13 HB3 0.11 0.06 0.09 -0.04 1.79 2.01 2g9pA14 LYS 13 HG2 0.04 -0.26 0.08 -0.04 1.46 1.28 2g9pA14 LYS 13 HG3 0.01 0.32 0.18 -0.04 1.46 1.93 2g9pA14 LYS 13 HD2 0.03 0.04 0.06 -0.04 1.69 1.78 2g9pA14 LYS 13 HD3 0.04 -0.04 0.03 -0.04 1.68 1.68 2g9pA14 LYS 13 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 2g9pA14 LYS 13 HE3 -0.02 0.09 0.05 -0.04 2.99 3.07 2g9pA14 ALA 14 H 0.12 0.14 0.04 -0.55 8.40 8.15 2g9pA14 ALA 14 HA 0.02 0.13 0.36 -0.75 4.34 4.10 2g9pA14 ALA 14 HB3 -0.12 0.04 0.05 -0.04 1.41 1.35 2g9pA14 ILE 15 H 0.05 0.03 -0.47 -0.55 8.25 7.31 2g9pA14 ILE 15 HA 0.04 0.12 0.41 -0.75 4.18 3.99 2g9pA14 ILE 15 HB 0.04 0.02 0.02 -0.04 1.89 1.93 2g9pA14 ILE 15 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 2g9pA14 ILE 15 HG13 0.02 -0.10 -0.08 -0.04 1.21 1.00 2g9pA14 ILE 15 HG23 0.02 0.02 -0.10 -0.04 0.93 0.84 2g9pA14 ILE 15 HD13 0.03 0.02 -0.01 -0.04 0.88 0.89 2g9pA14 SER 16 H 0.07 0.43 -0.19 -0.55 8.46 8.21 2g9pA14 SER 16 HA 0.04 0.05 0.44 -0.75 4.49 4.26 2g9pA14 SER 16 HB2 0.08 0.07 0.25 -0.04 3.95 4.30 2g9pA14 SER 16 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 2g9pA14 TYR 17 H 0.18 0.52 -0.24 -0.55 8.29 8.20 2g9pA14 TYR 17 HA 0.00 0.07 0.43 -0.75 4.56 4.30 2g9pA14 TYR 17 HB2 0.01 0.05 0.11 -0.04 3.06 3.19 2g9pA14 TYR 17 HB3 0.00 0.08 0.12 -0.04 2.98 3.14 2g9pA14 TYR 17 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 2g9pA14 TYR 17 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2g9pA14 ALA 18 H 0.12 0.35 -0.31 -0.55 8.40 8.01 2g9pA14 ALA 18 HA 0.03 0.03 0.47 -0.75 4.34 4.11 2g9pA14 ALA 18 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2g9pA14 VAL 19 H 0.01 0.53 -0.15 -0.55 8.24 8.08 2g9pA14 VAL 19 HA -0.02 0.04 0.39 -0.75 4.13 3.78 2g9pA14 VAL 19 HB 0.00 0.09 0.16 -0.04 2.12 2.33 2g9pA14 VAL 19 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2g9pA14 VAL 19 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2g9pA14 LYS 20 H -0.05 0.56 -0.14 -0.55 8.42 8.23 2g9pA14 LYS 20 HA -0.05 0.11 0.33 -0.75 4.32 3.95 2g9pA14 LYS 20 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 2g9pA14 LYS 20 HB3 -0.17 -0.02 0.14 -0.04 1.79 1.69 2g9pA14 LYS 20 HG2 -0.09 -0.09 -0.03 -0.04 1.46 1.21 2g9pA14 LYS 20 HG3 -0.13 0.05 -0.25 -0.04 1.46 1.10 2g9pA14 LYS 20 HD2 -0.04 0.18 0.04 -0.04 1.69 1.82 2g9pA14 LYS 20 HD3 -0.03 -0.11 0.00 -0.04 1.68 1.51 2g9pA14 LYS 20 HE2 -0.03 -0.09 -0.05 -0.04 2.99 2.78 2g9pA14 LYS 20 HE3 -0.04 0.09 -0.27 -0.04 2.99 2.74 2g9pA14 LYS 21 H -0.23 0.57 -0.32 -0.55 8.42 7.89 2g9pA14 LYS 21 HA -0.20 -0.04 0.25 -0.75 4.32 3.58 2g9pA14 LYS 21 HB2 -0.46 0.03 0.12 -0.04 1.87 1.53 2g9pA14 LYS 21 HB3 -0.14 0.11 0.14 -0.04 1.79 1.85 2g9pA14 LYS 21 HG2 -0.07 -0.00 -0.16 -0.04 1.46 1.19 2g9pA14 LYS 21 HG3 -0.12 -0.07 0.05 -0.04 1.46 1.28 2g9pA14 LYS 21 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2g9pA14 LYS 21 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 2g9pA14 LYS 21 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 2g9pA14 LYS 21 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2g9pA14 ALA 22 H -0.07 0.37 -0.55 -0.55 8.40 7.61 2g9pA14 ALA 22 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2g9pA14 ALA 22 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2g9pA14 ARG 23 H -0.05 0.41 -0.79 -0.55 8.46 7.48 2g9pA14 ARG 23 HA -0.01 0.05 0.72 -0.75 4.34 4.34 2g9pA14 ARG 23 HB2 -0.02 0.10 0.11 -0.04 1.90 2.04 2g9pA14 ARG 23 HB3 -0.01 -0.10 0.18 -0.04 1.80 1.83 2g9pA14 ARG 23 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2g9pA14 ARG 23 HG3 -0.02 0.03 -0.38 -0.04 1.67 1.26 2g9pA14 ARG 23 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2g9pA14 ARG 23 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2g9pA14 GLY 24 H -0.02 0.10 -0.15 -0.55 8.43 7.81 2g9pA14 GLY 24 HA2 0.02 -0.14 0.40 -0.51 4.01 3.78 2g9pA14 GLY 24 HA3 0.01 0.13 0.47 -0.51 4.01 4.11 2g9pA14 LYS 25 H 0.03 0.05 0.15 -0.55 8.42 8.09 2g9pA14 LYS 25 HA -0.12 0.15 0.28 -0.75 4.32 3.87 2g9pA14 LYS 25 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 2g9pA14 LYS 25 HB3 -0.16 -0.02 0.06 -0.04 1.79 1.63 2g9pA14 LYS 25 HG2 -0.12 0.01 0.05 -0.04 1.46 1.36 2g9pA14 LYS 25 HG3 -0.05 0.06 0.11 -0.04 1.46 1.54 2g9pA14 LYS 25 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2g9pA14 LYS 25 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 2g9pA14 LYS 25 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.92 2g9pA14 LYS 25 HE3 -0.03 0.07 0.05 -0.04 2.99 3.04 2g9pA14 HIS 26 H 0.15 -0.01 -0.37 -0.55 8.41 7.64 2g9pA14 HIS 26 HA -0.01 0.22 0.59 -0.75 4.63 4.67 2g9pA14 HIS 26 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 2g9pA14 HIS 26 HB3 -0.01 0.02 0.03 -0.04 3.20 3.21 2g9pA14 HIS 26 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.80 2g9pA14 HIS 26 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.68