============================================================================= 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 -12.101 -3.240 -4.894 -99.200 -91.000 PHE 10 1.000 -5.817 -2.795 4.935 -99.200 -91.000 TYR 17 0.840 4.731 -3.249 3.903 -99.200 -91.000 HIS 26 0.900 13.792 4.957 5.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA11 GLY 1 HA2 0.04 -0.08 0.21 -0.51 4.01 3.67 2g9pA11 GLY 1 HA3 0.03 -0.04 0.15 -0.51 4.01 3.65 2g9pA11 LEU 2 H 0.09 -0.12 0.12 -0.55 8.37 7.90 2g9pA11 LEU 2 HA 0.04 0.18 0.65 -0.75 4.35 4.47 2g9pA11 LEU 2 HB2 0.05 0.27 -0.09 -0.04 1.64 1.83 2g9pA11 LEU 2 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 2g9pA11 LEU 2 HG 0.09 -0.06 -0.21 -0.04 1.64 1.42 2g9pA11 LEU 2 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 2g9pA11 LEU 2 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 2g9pA11 PHE 3 H 0.21 0.20 0.19 -0.55 8.34 8.39 2g9pA11 PHE 3 HA 0.03 0.11 0.35 -0.75 4.62 4.36 2g9pA11 PHE 3 HB2 0.01 0.07 0.16 -0.04 3.15 3.35 2g9pA11 PHE 3 HB3 0.01 -0.03 0.14 -0.04 3.06 3.14 2g9pA11 PHE 3 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 2g9pA11 PHE 3 HE2 0.02 0.03 -0.01 -0.04 7.38 7.37 2g9pA11 PHE 3 HZ 0.02 0.03 -0.00 -0.04 7.32 7.32 2g9pA11 GLY 4 H 0.10 -0.01 -0.19 -0.55 8.43 7.79 2g9pA11 GLY 4 HA2 -0.12 0.11 0.39 -0.51 4.01 3.88 2g9pA11 GLY 4 HA3 -0.01 0.09 0.24 -0.51 4.01 3.83 2g9pA11 LYS 5 H -0.02 0.15 -0.30 -0.55 8.42 7.69 2g9pA11 LYS 5 HA -0.07 0.09 0.40 -0.75 4.32 3.98 2g9pA11 LYS 5 HB2 -0.00 0.10 0.13 -0.04 1.87 2.06 2g9pA11 LYS 5 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.74 2g9pA11 LYS 5 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 2g9pA11 LYS 5 HG3 -0.01 -0.11 -0.07 -0.04 1.46 1.22 2g9pA11 LYS 5 HD2 0.00 0.06 -0.04 -0.04 1.69 1.68 2g9pA11 LYS 5 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2g9pA11 LYS 5 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2g9pA11 LYS 5 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2g9pA11 LEU 6 H -0.02 0.56 0.02 -0.55 8.37 8.39 2g9pA11 LEU 6 HA 0.12 0.04 0.39 -0.75 4.35 4.13 2g9pA11 LEU 6 HB2 -0.03 0.04 0.15 -0.04 1.64 1.75 2g9pA11 LEU 6 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 2g9pA11 LEU 6 HG 0.07 0.06 0.01 -0.04 1.64 1.74 2g9pA11 LEU 6 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 2g9pA11 LEU 6 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 2g9pA11 ILE 7 H -0.26 0.50 -0.41 -0.55 8.25 7.53 2g9pA11 ILE 7 HA -0.14 0.03 0.13 -0.75 4.18 3.45 2g9pA11 ILE 7 HB -0.37 0.11 0.16 -0.04 1.89 1.76 2g9pA11 ILE 7 HG12 -0.88 -0.01 0.04 -0.04 1.49 0.60 2g9pA11 ILE 7 HG13 -1.34 -0.05 -0.01 -0.04 1.21 -0.23 2g9pA11 ILE 7 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2g9pA11 ILE 7 HD13 -0.18 -0.01 0.03 -0.04 0.88 0.68 2g9pA11 LYS 8 H -0.14 0.57 -0.01 -0.55 8.42 8.29 2g9pA11 LYS 8 HA -0.10 -0.02 0.41 -0.75 4.32 3.85 2g9pA11 LYS 8 HB2 -0.11 0.09 0.23 -0.04 1.87 2.03 2g9pA11 LYS 8 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.64 2g9pA11 LYS 8 HG2 -0.09 0.03 0.12 -0.04 1.46 1.48 2g9pA11 LYS 8 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.27 2g9pA11 LYS 8 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.61 2g9pA11 LYS 8 HD3 -0.06 -0.00 0.06 -0.04 1.68 1.63 2g9pA11 LYS 8 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.89 2g9pA11 LYS 8 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2g9pA11 LYS 9 H -0.24 0.50 -0.42 -0.55 8.42 7.70 2g9pA11 LYS 9 HA -0.41 0.05 0.39 -0.75 4.32 3.59 2g9pA11 LYS 9 HB2 -0.78 0.07 0.09 -0.04 1.87 1.21 2g9pA11 LYS 9 HB3 -1.39 -0.07 0.04 -0.04 1.79 0.33 2g9pA11 LYS 9 HG2 -0.24 0.01 -0.03 -0.04 1.46 1.16 2g9pA11 LYS 9 HG3 -0.23 -0.06 -0.05 -0.04 1.46 1.07 2g9pA11 LYS 9 HD2 -0.30 -0.02 0.00 -0.04 1.69 1.34 2g9pA11 LYS 9 HD3 -0.25 0.03 -0.04 -0.04 1.68 1.38 2g9pA11 LYS 9 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.78 2g9pA11 LYS 9 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2g9pA11 PHE 10 H -0.14 0.45 -0.18 -0.55 8.34 7.92 2g9pA11 PHE 10 HA -0.04 0.16 0.90 -0.75 4.62 4.89 2g9pA11 PHE 10 HB2 -0.05 0.11 0.20 -0.04 3.15 3.36 2g9pA11 PHE 10 HB3 -0.03 -0.29 0.16 -0.04 3.06 2.86 2g9pA11 PHE 10 HD2 -0.05 0.01 0.01 -0.04 7.28 7.21 2g9pA11 PHE 10 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.26 2g9pA11 PHE 10 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 2g9pA11 GLY 11 H -0.01 0.33 -0.05 -0.55 8.43 8.15 2g9pA11 GLY 11 HA2 -0.02 0.01 0.60 -0.51 4.01 4.10 2g9pA11 GLY 11 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 2g9pA11 ARG 12 H 0.04 0.42 0.37 -0.55 8.46 8.75 2g9pA11 ARG 12 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 2g9pA11 ARG 12 HB2 0.03 0.28 0.04 -0.04 1.90 2.21 2g9pA11 ARG 12 HB3 0.04 -0.05 0.19 -0.04 1.80 1.94 2g9pA11 ARG 12 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 2g9pA11 ARG 12 HG3 0.03 -0.05 -0.27 -0.04 1.67 1.34 2g9pA11 ARG 12 HD2 0.03 0.06 -0.06 -0.04 3.22 3.20 2g9pA11 ARG 12 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2g9pA11 LYS 13 H 0.10 0.16 -0.73 -0.55 8.42 7.39 2g9pA11 LYS 13 HA 0.08 0.19 0.57 -0.75 4.32 4.40 2g9pA11 LYS 13 HB2 0.23 -0.04 0.06 -0.04 1.87 2.07 2g9pA11 LYS 13 HB3 0.12 0.05 0.01 -0.04 1.79 1.93 2g9pA11 LYS 13 HG2 0.07 0.08 -0.25 -0.04 1.46 1.33 2g9pA11 LYS 13 HG3 0.09 0.14 0.05 -0.04 1.46 1.69 2g9pA11 LYS 13 HD2 0.07 0.00 0.02 -0.04 1.69 1.75 2g9pA11 LYS 13 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 2g9pA11 LYS 13 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 2g9pA11 LYS 13 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2g9pA11 ALA 14 H 0.04 0.14 -0.03 -0.55 8.40 8.01 2g9pA11 ALA 14 HA -0.03 0.14 0.43 -0.75 4.34 4.13 2g9pA11 ALA 14 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 2g9pA11 ILE 15 H 0.05 -0.00 -0.43 -0.55 8.25 7.31 2g9pA11 ILE 15 HA 0.04 0.11 0.42 -0.75 4.18 4.00 2g9pA11 ILE 15 HB 0.04 0.06 0.10 -0.04 1.89 2.05 2g9pA11 ILE 15 HG12 0.03 0.06 -0.00 -0.04 1.49 1.54 2g9pA11 ILE 15 HG13 0.04 -0.12 -0.01 -0.04 1.21 1.08 2g9pA11 ILE 15 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 2g9pA11 ILE 15 HD13 0.05 0.01 0.04 -0.04 0.88 0.93 2g9pA11 SER 16 H 0.06 0.46 -0.19 -0.55 8.46 8.24 2g9pA11 SER 16 HA 0.04 0.04 0.39 -0.75 4.49 4.21 2g9pA11 SER 16 HB2 0.07 0.04 0.22 -0.04 3.95 4.25 2g9pA11 SER 16 HB3 0.05 -0.01 0.05 -0.04 3.93 3.97 2g9pA11 TYR 17 H 0.17 0.51 -0.29 -0.55 8.29 8.13 2g9pA11 TYR 17 HA -0.01 0.07 0.41 -0.75 4.56 4.28 2g9pA11 TYR 17 HB2 -0.01 0.06 0.11 -0.04 3.06 3.19 2g9pA11 TYR 17 HB3 -0.02 0.07 0.11 -0.04 2.98 3.09 2g9pA11 TYR 17 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.01 2g9pA11 TYR 17 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2g9pA11 ALA 18 H 0.11 0.35 -0.33 -0.55 8.40 7.98 2g9pA11 ALA 18 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2g9pA11 ALA 18 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2g9pA11 VAL 19 H 0.01 0.52 -0.17 -0.55 8.24 8.04 2g9pA11 VAL 19 HA -0.02 0.02 0.37 -0.75 4.13 3.75 2g9pA11 VAL 19 HB 0.00 0.09 0.16 -0.04 2.12 2.33 2g9pA11 VAL 19 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 2g9pA11 VAL 19 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2g9pA11 LYS 20 H -0.06 0.53 -0.13 -0.55 8.42 8.21 2g9pA11 LYS 20 HA -0.05 0.33 0.27 -0.75 4.32 4.11 2g9pA11 LYS 20 HB2 -0.14 -0.06 0.16 -0.04 1.87 1.79 2g9pA11 LYS 20 HB3 -0.11 0.03 0.01 -0.04 1.79 1.69 2g9pA11 LYS 20 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 2g9pA11 LYS 20 HG3 -0.01 -0.13 -0.01 -0.04 1.46 1.27 2g9pA11 LYS 20 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.47 2g9pA11 LYS 20 HD3 -0.02 0.29 0.06 -0.04 1.68 1.97 2g9pA11 LYS 20 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2g9pA11 LYS 20 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 2g9pA11 LYS 21 H -0.24 0.59 -0.29 -0.55 8.42 7.93 2g9pA11 LYS 21 HA -0.21 -0.06 0.30 -0.75 4.32 3.60 2g9pA11 LYS 21 HB2 -0.52 0.02 0.12 -0.04 1.87 1.45 2g9pA11 LYS 21 HB3 -0.18 0.10 0.13 -0.04 1.79 1.80 2g9pA11 LYS 21 HG2 -0.09 0.00 -0.18 -0.04 1.46 1.16 2g9pA11 LYS 21 HG3 -0.14 -0.07 0.05 -0.04 1.46 1.25 2g9pA11 LYS 21 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 2g9pA11 LYS 21 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2g9pA11 LYS 21 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2g9pA11 LYS 21 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2g9pA11 ALA 22 H -0.07 0.39 -0.56 -0.55 8.40 7.61 2g9pA11 ALA 22 HA -0.04 0.04 0.43 -0.75 4.34 4.01 2g9pA11 ALA 22 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.41 2g9pA11 ARG 23 H -0.05 0.35 -0.87 -0.55 8.46 7.34 2g9pA11 ARG 23 HA -0.02 -0.06 0.48 -0.75 4.34 3.98 2g9pA11 ARG 23 HB2 -0.01 0.06 -0.18 -0.04 1.90 1.73 2g9pA11 ARG 23 HB3 -0.02 0.08 0.08 -0.04 1.80 1.90 2g9pA11 ARG 23 HG2 -0.01 -0.00 -0.08 -0.04 1.67 1.54 2g9pA11 ARG 23 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.64 2g9pA11 ARG 23 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2g9pA11 ARG 23 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2g9pA11 GLY 24 H -0.02 0.03 0.02 -0.55 8.43 7.92 2g9pA11 GLY 24 HA2 0.02 -0.15 0.42 -0.51 4.01 3.78 2g9pA11 GLY 24 HA3 0.01 0.10 0.37 -0.51 4.01 3.99 2g9pA11 LYS 25 H -0.02 0.02 0.12 -0.55 8.42 7.98 2g9pA11 LYS 25 HA -0.14 0.13 0.11 -0.75 4.32 3.67 2g9pA11 LYS 25 HB2 -0.18 -0.01 0.03 -0.04 1.87 1.66 2g9pA11 LYS 25 HB3 -0.11 0.05 0.08 -0.04 1.79 1.76 2g9pA11 LYS 25 HG2 -0.05 -0.09 0.08 -0.04 1.46 1.36 2g9pA11 LYS 25 HG3 -0.45 0.02 -0.22 -0.04 1.46 0.76 2g9pA11 LYS 25 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 2g9pA11 LYS 25 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 2g9pA11 LYS 25 HE2 -0.06 0.06 0.04 -0.04 2.99 2.99 2g9pA11 LYS 25 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 2g9pA11 HIS 26 H 0.07 -0.03 -0.31 -0.55 8.41 7.59 2g9pA11 HIS 26 HA -0.01 0.17 0.54 -0.75 4.63 4.57 2g9pA11 HIS 26 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.21 2g9pA11 HIS 26 HB3 -0.00 0.03 0.03 -0.04 3.20 3.21 2g9pA11 HIS 26 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2g9pA11 HIS 26 HE1 0.00 0.00 -0.02 -0.04 7.75 7.68