============================================================================= 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. TYR 5 0.840 4.937 3.574 4.186 -99.200 -91.000 HIS 10 0.900 -7.592 -5.187 1.915 -99.200 -91.000 PHE 25 1.000 3.176 -8.694 0.891 -99.200 -91.000 TYR 27 0.840 5.466 1.566 -3.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A1 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 2gw9A1 GLY 1 HA3 0.01 -0.10 0.18 -0.51 4.01 3.60 2gw9A1 LEU 2 H 0.01 0.10 0.03 -0.55 8.37 7.96 2gw9A1 LEU 2 HA 0.01 0.09 0.52 -0.75 4.35 4.22 2gw9A1 LEU 2 HB2 0.02 -0.01 0.22 -0.04 1.64 1.82 2gw9A1 LEU 2 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 2gw9A1 LEU 2 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2gw9A1 LEU 2 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2gw9A1 LEU 2 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2gw9A1 LEU 3 H 0.01 0.62 0.17 -0.55 8.37 8.62 2gw9A1 LEU 3 HA 0.03 -0.01 0.53 -0.75 4.35 4.15 2gw9A1 LEU 3 HB2 0.06 0.09 -0.25 -0.04 1.64 1.50 2gw9A1 LEU 3 HB3 0.09 0.03 -0.11 -0.04 1.64 1.61 2gw9A1 LEU 3 HG 0.28 0.02 -0.22 -0.04 1.64 1.68 2gw9A1 LEU 3 HD13 -0.01 0.01 0.09 -0.04 0.93 0.97 2gw9A1 LEU 3 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 2gw9A1 CYS 4 H -0.02 0.15 0.16 -0.55 8.50 8.25 2gw9A1 CYS 4 HA -0.06 0.25 1.09 -0.75 4.58 5.11 2gw9A1 CYS 4 HB2 -1.01 -0.06 -0.10 -0.04 2.97 1.76 2gw9A1 CYS 4 HB3 -0.79 0.06 -0.27 -0.04 2.97 1.93 2gw9A1 TYR 5 H -0.06 0.85 0.38 -0.55 8.29 8.91 2gw9A1 TYR 5 HA 0.12 0.13 0.89 -0.75 4.56 4.95 2gw9A1 TYR 5 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.01 2gw9A1 TYR 5 HB3 0.05 0.09 -0.03 -0.04 2.98 3.04 2gw9A1 TYR 5 HD2 0.01 -0.05 -0.30 -0.04 7.15 6.78 2gw9A1 TYR 5 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2gw9A1 CYS 6 H 0.24 0.15 0.15 -0.55 8.50 8.50 2gw9A1 CYS 6 HA 0.30 0.19 0.64 -0.75 4.58 4.95 2gw9A1 CYS 6 HB2 0.22 0.01 0.08 -0.04 2.97 3.23 2gw9A1 CYS 6 HB3 0.33 -0.01 -0.11 -0.04 2.97 3.14 2gw9A1 ARG 7 H 0.18 0.69 0.39 -0.55 8.46 9.17 2gw9A1 ARG 7 HA 0.09 0.18 0.94 -0.75 4.34 4.80 2gw9A1 ARG 7 HB2 0.06 -0.09 -0.15 -0.04 1.90 1.68 2gw9A1 ARG 7 HB3 0.05 0.30 -0.07 -0.04 1.80 2.04 2gw9A1 ARG 7 HG2 0.10 0.06 -0.46 -0.04 1.67 1.32 2gw9A1 ARG 7 HG3 0.04 -0.15 -0.05 -0.04 1.67 1.47 2gw9A1 ARG 7 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 2gw9A1 ARG 7 HD3 0.06 0.09 0.04 -0.04 3.22 3.37 2gw9A1 LYS 8 H -0.06 0.20 0.17 -0.55 8.42 8.18 2gw9A1 LYS 8 HA -0.70 0.27 0.94 -0.75 4.32 4.07 2gw9A1 LYS 8 HB2 -0.18 -0.01 0.20 -0.04 1.87 1.84 2gw9A1 LYS 8 HB3 -0.49 0.06 0.09 -0.04 1.79 1.40 2gw9A1 LYS 8 HG2 -0.74 0.03 -0.07 -0.04 1.46 0.63 2gw9A1 LYS 8 HG3 -0.08 -0.04 0.05 -0.04 1.46 1.34 2gw9A1 LYS 8 HD2 0.11 0.00 -0.00 -0.04 1.69 1.76 2gw9A1 LYS 8 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.64 2gw9A1 LYS 8 HE2 -0.14 0.01 0.01 -0.04 2.99 2.83 2gw9A1 LYS 8 HE3 0.10 0.01 -0.02 -0.04 2.99 3.05 2gw9A1 GLY 9 H -0.27 0.67 0.26 -0.55 8.43 8.55 2gw9A1 GLY 9 HA2 -0.15 -0.03 0.41 -0.51 4.01 3.73 2gw9A1 GLY 9 HA3 -0.26 0.09 0.48 -0.51 4.01 3.81 2gw9A1 HIS 10 H 0.07 0.60 -0.65 -0.55 8.41 7.88 2gw9A1 HIS 10 HA -0.02 0.00 0.37 -0.75 4.63 4.23 2gw9A1 HIS 10 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 2gw9A1 HIS 10 HB3 -0.02 0.13 -0.02 -0.04 3.20 3.24 2gw9A1 HIS 10 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2gw9A1 HIS 10 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2gw9A1 CYS 11 H 0.06 0.10 0.08 -0.55 8.50 8.19 2gw9A1 CYS 11 HA 0.01 0.06 0.51 -0.75 4.58 4.40 2gw9A1 CYS 11 HB2 -0.02 0.19 0.04 -0.04 2.97 3.13 2gw9A1 CYS 11 HB3 -0.01 -0.09 0.05 -0.04 2.97 2.88 2gw9A1 LYS 12 H -0.05 0.06 0.14 -0.55 8.42 8.03 2gw9A1 LYS 12 HA -0.13 0.19 0.56 -0.75 4.32 4.18 2gw9A1 LYS 12 HB2 -0.06 -0.04 0.01 -0.04 1.87 1.73 2gw9A1 LYS 12 HB3 -0.07 0.01 0.05 -0.04 1.79 1.74 2gw9A1 LYS 12 HG2 -0.06 0.06 0.01 -0.04 1.46 1.42 2gw9A1 LYS 12 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2gw9A1 LYS 12 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.60 2gw9A1 LYS 12 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 2gw9A1 LYS 12 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.86 2gw9A1 LYS 12 HE3 -0.07 -0.04 -0.06 -0.04 2.99 2.78 2gw9A1 ARG 13 H -0.08 0.16 0.09 -0.55 8.46 8.08 2gw9A1 ARG 13 HA -0.06 0.11 0.40 -0.75 4.34 4.04 2gw9A1 ARG 13 HB2 -0.05 -0.02 0.20 -0.04 1.90 1.99 2gw9A1 ARG 13 HB3 -0.04 0.04 0.18 -0.04 1.80 1.94 2gw9A1 ARG 13 HG2 -0.04 0.01 0.05 -0.04 1.67 1.65 2gw9A1 ARG 13 HG3 -0.05 0.03 0.03 -0.04 1.67 1.64 2gw9A1 ARG 13 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.03 2gw9A1 ARG 13 HD3 -0.08 -0.01 0.07 -0.04 3.22 3.15 2gw9A1 GLY 14 H -0.04 0.61 0.33 -0.55 8.43 8.78 2gw9A1 GLY 14 HA2 -0.03 0.06 0.32 -0.51 4.01 3.85 2gw9A1 GLY 14 HA3 -0.04 0.07 0.35 -0.51 4.01 3.89 2gw9A1 GLU 15 H -0.04 0.36 0.07 -0.55 8.60 8.44 2gw9A1 GLU 15 HA -0.03 0.12 0.65 -0.75 4.29 4.27 2gw9A1 GLU 15 HB2 -0.03 -0.13 0.08 -0.04 2.09 1.97 2gw9A1 GLU 15 HB3 -0.03 0.04 -0.33 -0.04 1.99 1.62 2gw9A1 GLU 15 HG2 -0.05 0.09 -0.13 -0.04 2.34 2.22 2gw9A1 GLU 15 HG3 -0.05 -0.09 -0.19 -0.04 2.34 1.97 2gw9A1 ARG 16 H -0.03 0.67 0.16 -0.55 8.46 8.72 2gw9A1 ARG 16 HA -0.01 0.09 0.80 -0.75 4.34 4.47 2gw9A1 ARG 16 HB2 -0.02 0.12 0.13 -0.04 1.90 2.10 2gw9A1 ARG 16 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.81 2gw9A1 ARG 16 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 2gw9A1 ARG 16 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 2gw9A1 ARG 16 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 2gw9A1 ARG 16 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.12 2gw9A1 VAL 17 H 0.00 0.13 0.16 -0.55 8.24 7.98 2gw9A1 VAL 17 HA 0.02 0.01 0.44 -0.75 4.13 3.84 2gw9A1 VAL 17 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2gw9A1 VAL 17 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 2gw9A1 VAL 17 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 2gw9A1 ARG 18 H 0.03 0.65 0.56 -0.55 8.46 9.14 2gw9A1 ARG 18 HA 0.03 0.18 0.93 -0.75 4.34 4.72 2gw9A1 ARG 18 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 2gw9A1 ARG 18 HB3 0.01 0.01 -0.00 -0.04 1.80 1.79 2gw9A1 ARG 18 HG2 0.04 0.01 0.09 -0.04 1.67 1.77 2gw9A1 ARG 18 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2gw9A1 ARG 18 HD2 0.25 -0.03 -0.15 -0.04 3.22 3.24 2gw9A1 ARG 18 HD3 0.15 0.01 -0.43 -0.04 3.22 2.90 2gw9A1 GLY 19 H 0.11 0.38 0.33 -0.55 8.43 8.71 2gw9A1 GLY 19 HA2 0.07 0.11 0.39 -0.51 4.01 4.08 2gw9A1 GLY 19 HA3 0.12 0.08 0.41 -0.51 4.01 4.11 2gw9A1 THR 20 H 0.06 0.24 0.19 -0.55 8.28 8.23 2gw9A1 THR 20 HA 0.10 0.10 1.13 -0.75 4.39 4.97 2gw9A1 THR 20 HB 0.05 0.05 0.05 -0.04 4.32 4.43 2gw9A1 THR 20 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 2gw9A1 CYS 21 H 0.13 0.68 0.25 -0.55 8.50 9.01 2gw9A1 CYS 21 HA -0.03 0.19 0.76 -0.75 4.58 4.74 2gw9A1 CYS 21 HB2 0.23 -0.08 -0.37 -0.04 2.97 2.71 2gw9A1 CYS 21 HB3 0.05 0.03 -0.15 -0.04 2.97 2.87 2gw9A1 GLY 22 H 0.13 0.43 0.26 -0.55 8.43 8.69 2gw9A1 GLY 22 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 2gw9A1 GLY 22 HA3 -0.02 0.11 0.43 -0.51 4.01 4.02 2gw9A1 ILE 23 H 0.04 0.19 0.12 -0.55 8.25 8.04 2gw9A1 ILE 23 HA 0.08 0.04 0.51 -0.75 4.18 4.06 2gw9A1 ILE 23 HB 0.07 0.02 0.19 -0.04 1.89 2.13 2gw9A1 ILE 23 HG12 0.03 0.04 0.05 -0.04 1.49 1.57 2gw9A1 ILE 23 HG13 0.03 0.01 0.05 -0.04 1.21 1.26 2gw9A1 ILE 23 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 2gw9A1 ILE 23 HD13 0.01 -0.02 0.09 -0.04 0.88 0.92 2gw9A1 ARG 24 H 0.09 0.19 0.32 -0.55 8.46 8.51 2gw9A1 ARG 24 HA 0.00 0.03 0.37 -0.75 4.34 3.99 2gw9A1 ARG 24 HB2 0.14 0.34 0.18 -0.04 1.90 2.52 2gw9A1 ARG 24 HB3 -0.13 -0.07 0.26 -0.04 1.80 1.82 2gw9A1 ARG 24 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 2gw9A1 ARG 24 HG3 0.05 -0.06 -0.21 -0.04 1.67 1.40 2gw9A1 ARG 24 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2gw9A1 ARG 24 HD3 0.04 0.04 -0.03 -0.04 3.22 3.23 2gw9A1 PHE 25 H 0.26 0.49 -0.25 -0.55 8.34 8.29 2gw9A1 PHE 25 HA 0.04 0.38 1.11 -0.75 4.62 5.40 2gw9A1 PHE 25 HB2 0.02 -0.13 -0.20 -0.04 3.15 2.81 2gw9A1 PHE 25 HB3 0.05 -0.01 -0.15 -0.04 3.06 2.91 2gw9A1 PHE 25 HD2 0.03 0.05 -0.48 -0.04 7.28 6.84 2gw9A1 PHE 25 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 2gw9A1 PHE 25 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 2gw9A1 LEU 26 H 0.10 0.82 0.32 -0.55 8.37 9.07 2gw9A1 LEU 26 HA 0.13 0.05 1.15 -0.75 4.35 4.93 2gw9A1 LEU 26 HB2 0.07 -0.04 -0.06 -0.04 1.64 1.57 2gw9A1 LEU 26 HB3 0.08 0.12 0.00 -0.04 1.64 1.81 2gw9A1 LEU 26 HG 0.04 -0.07 -0.35 -0.04 1.64 1.23 2gw9A1 LEU 26 HD13 0.04 0.02 -0.15 -0.04 0.93 0.81 2gw9A1 LEU 26 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 2gw9A1 TYR 27 H 0.21 0.54 -0.02 -0.55 8.29 8.47 2gw9A1 TYR 27 HA 0.07 0.16 0.56 -0.75 4.56 4.59 2gw9A1 TYR 27 HB2 0.04 0.02 -0.36 -0.04 3.06 2.72 2gw9A1 TYR 27 HB3 0.03 -0.11 -0.07 -0.04 2.98 2.80 2gw9A1 TYR 27 HD2 0.03 -0.03 -0.30 -0.04 7.15 6.81 2gw9A1 TYR 27 HE2 -0.02 0.03 -0.21 -0.04 6.85 6.61 2gw9A1 CYS 28 H 0.00 0.81 0.33 -0.55 8.50 9.09 2gw9A1 CYS 28 HA -0.05 0.11 0.93 -0.75 4.58 4.82 2gw9A1 CYS 28 HB2 -0.00 -0.00 -0.06 -0.04 2.97 2.86 2gw9A1 CYS 28 HB3 -0.02 0.02 -0.45 -0.04 2.97 2.49 2gw9A1 CYS 29 H -0.07 0.87 0.26 -0.55 8.50 9.01 2gw9A1 CYS 29 HA -0.10 0.20 1.12 -0.75 4.58 5.05 2gw9A1 CYS 29 HB2 -0.05 0.00 0.15 -0.04 2.97 3.03 2gw9A1 CYS 29 HB3 -0.06 0.15 0.06 -0.04 2.97 3.08 2gw9A1 PRO 30 HA -0.03 0.01 0.38 -0.51 4.44 4.28 2gw9A1 PRO 30 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.26 2gw9A1 PRO 30 HB3 -0.04 0.00 0.03 -0.04 2.02 1.97 2gw9A1 PRO 30 HG2 -0.03 0.10 0.07 -0.04 2.03 2.14 2gw9A1 PRO 30 HG3 -0.05 -0.05 0.04 -0.04 2.03 1.92 2gw9A1 PRO 30 HD2 -0.01 0.48 0.41 -0.04 3.68 4.53 2gw9A1 PRO 30 HD3 -0.01 0.11 0.35 -0.04 3.65 4.05 2gw9A1 ARG 31 H -0.03 0.47 0.26 -0.55 8.46 8.61 2gw9A1 ARG 31 HA -0.01 0.18 0.71 -0.75 4.34 4.46 2gw9A1 ARG 31 HB2 -0.02 0.02 0.25 -0.04 1.90 2.11 2gw9A1 ARG 31 HB3 -0.01 -0.03 0.25 -0.04 1.80 1.97 2gw9A1 ARG 31 HG2 -0.02 0.06 0.08 -0.04 1.67 1.75 2gw9A1 ARG 31 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 2gw9A1 ARG 31 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 2gw9A1 ARG 31 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.19 2gw9A1 ARG 32 H -0.01 0.32 -0.90 -0.55 8.46 7.31 2gw9A1 ARG 32 HA -0.01 0.07 0.23 -0.75 4.34 3.88 2gw9A1 ARG 32 HB2 -0.01 0.12 -0.31 -0.04 1.90 1.66 2gw9A1 ARG 32 HB3 -0.02 -0.03 -0.09 -0.04 1.80 1.63 2gw9A1 ARG 32 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.58 2gw9A1 ARG 32 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 2gw9A1 ARG 32 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 2gw9A1 ARG 32 HD3 -0.01 0.00 0.07 -0.04 3.22 3.25