============================================================================= 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 4.232 4.110 4.008 -99.200 -91.000 HIS 10 0.900 -7.972 -4.894 1.941 -99.200 -91.000 PHE 25 1.000 2.934 -8.564 1.041 -99.200 -91.000 TYR 27 0.840 5.441 1.569 -3.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A18 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 2gw9A18 GLY 1 HA3 0.01 -0.08 0.20 -0.51 4.01 3.63 2gw9A18 LEU 2 H 0.00 0.05 0.07 -0.55 8.37 7.95 2gw9A18 LEU 2 HA -0.02 0.06 0.46 -0.75 4.35 4.10 2gw9A18 LEU 2 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.61 2gw9A18 LEU 2 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 2gw9A18 LEU 2 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 2gw9A18 LEU 2 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 2gw9A18 LEU 2 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.84 2gw9A18 LEU 3 H -0.03 0.13 0.12 -0.55 8.37 8.04 2gw9A18 LEU 3 HA -0.12 0.16 0.53 -0.75 4.35 4.17 2gw9A18 LEU 3 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 2gw9A18 LEU 3 HB3 0.04 -0.05 0.23 -0.04 1.64 1.82 2gw9A18 LEU 3 HG 0.05 -0.00 -0.00 -0.04 1.64 1.64 2gw9A18 LEU 3 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2gw9A18 LEU 3 HD23 0.14 -0.02 0.03 -0.04 0.89 1.00 2gw9A18 CYS 4 H -0.18 0.52 0.00 -0.55 8.50 8.29 2gw9A18 CYS 4 HA -0.15 0.14 0.80 -0.75 4.58 4.61 2gw9A18 CYS 4 HB2 -1.31 -0.03 -0.15 -0.04 2.97 1.44 2gw9A18 CYS 4 HB3 -0.83 -0.00 -0.43 -0.04 2.97 1.67 2gw9A18 TYR 5 H -0.03 0.82 0.38 -0.55 8.29 8.90 2gw9A18 TYR 5 HA 0.13 0.15 0.87 -0.75 4.56 4.95 2gw9A18 TYR 5 HB2 0.01 -0.05 0.02 -0.04 3.06 3.00 2gw9A18 TYR 5 HB3 0.06 0.04 -0.00 -0.04 2.98 3.03 2gw9A18 TYR 5 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.06 2gw9A18 TYR 5 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2gw9A18 CYS 6 H 0.29 0.16 0.12 -0.55 8.50 8.53 2gw9A18 CYS 6 HA 0.31 0.19 0.59 -0.75 4.58 4.91 2gw9A18 CYS 6 HB2 0.18 0.01 0.07 -0.04 2.97 3.19 2gw9A18 CYS 6 HB3 0.27 -0.03 -0.16 -0.04 2.97 3.02 2gw9A18 ARG 7 H 0.21 0.73 0.38 -0.55 8.46 9.22 2gw9A18 ARG 7 HA 0.15 0.18 0.97 -0.75 4.34 4.89 2gw9A18 ARG 7 HB2 0.08 -0.11 -0.21 -0.04 1.90 1.63 2gw9A18 ARG 7 HB3 0.07 0.27 -0.02 -0.04 1.80 2.08 2gw9A18 ARG 7 HG2 0.11 0.14 -0.20 -0.04 1.67 1.68 2gw9A18 ARG 7 HG3 0.04 -0.24 0.01 -0.04 1.67 1.45 2gw9A18 ARG 7 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 2gw9A18 ARG 7 HD3 0.12 0.27 -0.40 -0.04 3.22 3.18 2gw9A18 LYS 8 H 0.02 0.19 0.16 -0.55 8.42 8.24 2gw9A18 LYS 8 HA -0.67 0.31 0.92 -0.75 4.32 4.13 2gw9A18 LYS 8 HB2 -0.48 0.04 0.06 -0.04 1.87 1.46 2gw9A18 LYS 8 HB3 -0.69 -0.01 0.06 -0.04 1.79 1.11 2gw9A18 LYS 8 HG2 0.00 -0.04 0.19 -0.04 1.46 1.57 2gw9A18 LYS 8 HG3 -0.07 0.01 0.16 -0.04 1.46 1.52 2gw9A18 LYS 8 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 2gw9A18 LYS 8 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 2gw9A18 LYS 8 HE2 0.05 -0.00 0.05 -0.04 2.99 3.04 2gw9A18 LYS 8 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 2gw9A18 GLY 9 H -0.26 0.60 0.25 -0.55 8.43 8.47 2gw9A18 GLY 9 HA2 -0.15 -0.03 0.42 -0.51 4.01 3.74 2gw9A18 GLY 9 HA3 -0.22 0.10 0.51 -0.51 4.01 3.89 2gw9A18 HIS 10 H 0.12 0.60 -0.64 -0.55 8.41 7.94 2gw9A18 HIS 10 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 2gw9A18 HIS 10 HB2 -0.01 0.00 0.06 -0.04 3.26 3.27 2gw9A18 HIS 10 HB3 -0.02 0.12 -0.03 -0.04 3.20 3.23 2gw9A18 HIS 10 HD2 -0.03 0.06 0.07 -0.04 6.97 7.02 2gw9A18 HIS 10 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2gw9A18 CYS 11 H 0.06 0.09 0.06 -0.55 8.50 8.16 2gw9A18 CYS 11 HA 0.02 0.05 0.42 -0.75 4.58 4.31 2gw9A18 CYS 11 HB2 -0.02 0.18 -0.02 -0.04 2.97 3.07 2gw9A18 CYS 11 HB3 -0.00 -0.10 0.01 -0.04 2.97 2.83 2gw9A18 LYS 12 H -0.04 0.06 0.12 -0.55 8.42 8.01 2gw9A18 LYS 12 HA -0.13 0.17 0.50 -0.75 4.32 4.11 2gw9A18 LYS 12 HB2 -0.06 -0.05 0.00 -0.04 1.87 1.72 2gw9A18 LYS 12 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 2gw9A18 LYS 12 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 2gw9A18 LYS 12 HG3 -0.07 0.04 0.01 -0.04 1.46 1.39 2gw9A18 LYS 12 HD2 -0.07 0.05 -0.04 -0.04 1.69 1.59 2gw9A18 LYS 12 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 2gw9A18 LYS 12 HE2 -0.06 0.01 0.01 -0.04 2.99 2.92 2gw9A18 LYS 12 HE3 -0.06 -0.05 0.05 -0.04 2.99 2.88 2gw9A18 ARG 13 H -0.09 0.16 0.10 -0.55 8.46 8.08 2gw9A18 ARG 13 HA -0.06 0.10 0.41 -0.75 4.34 4.03 2gw9A18 ARG 13 HB2 -0.07 0.02 0.15 -0.04 1.90 1.96 2gw9A18 ARG 13 HB3 -0.05 -0.01 0.23 -0.04 1.80 1.93 2gw9A18 ARG 13 HG2 -0.03 -0.00 0.05 -0.04 1.67 1.65 2gw9A18 ARG 13 HG3 -0.03 0.02 -0.00 -0.04 1.67 1.61 2gw9A18 ARG 13 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 2gw9A18 ARG 13 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 2gw9A18 GLY 14 H -0.04 0.53 0.39 -0.55 8.43 8.75 2gw9A18 GLY 14 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2gw9A18 GLY 14 HA3 -0.03 0.10 0.48 -0.51 4.01 4.06 2gw9A18 GLU 15 H -0.03 0.40 0.06 -0.55 8.60 8.48 2gw9A18 GLU 15 HA -0.01 0.08 0.55 -0.75 4.29 4.15 2gw9A18 GLU 15 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.96 2gw9A18 GLU 15 HB3 -0.01 0.01 -0.42 -0.04 1.99 1.53 2gw9A18 GLU 15 HG2 -0.00 0.06 -0.16 -0.04 2.34 2.20 2gw9A18 GLU 15 HG3 -0.03 -0.05 -0.11 -0.04 2.34 2.11 2gw9A18 ARG 16 H -0.02 0.81 0.20 -0.55 8.46 8.90 2gw9A18 ARG 16 HA -0.01 0.11 0.88 -0.75 4.34 4.57 2gw9A18 ARG 16 HB2 -0.01 0.12 0.14 -0.04 1.90 2.11 2gw9A18 ARG 16 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 2gw9A18 ARG 16 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 2gw9A18 ARG 16 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.63 2gw9A18 ARG 16 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 2gw9A18 ARG 16 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2gw9A18 VAL 17 H 0.01 0.15 0.15 -0.55 8.24 7.99 2gw9A18 VAL 17 HA 0.02 0.02 0.47 -0.75 4.13 3.89 2gw9A18 VAL 17 HB 0.02 0.02 0.09 -0.04 2.12 2.22 2gw9A18 VAL 17 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.90 2gw9A18 VAL 17 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 2gw9A18 ARG 18 H 0.02 0.60 0.52 -0.55 8.46 9.05 2gw9A18 ARG 18 HA 0.02 0.20 0.98 -0.75 4.34 4.79 2gw9A18 ARG 18 HB2 -0.03 0.03 -0.03 -0.04 1.90 1.83 2gw9A18 ARG 18 HB3 -0.01 0.00 0.00 -0.04 1.80 1.75 2gw9A18 ARG 18 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.65 2gw9A18 ARG 18 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 2gw9A18 ARG 18 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2gw9A18 ARG 18 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2gw9A18 GLY 19 H 0.11 0.35 0.35 -0.55 8.43 8.70 2gw9A18 GLY 19 HA2 0.08 0.13 0.47 -0.51 4.01 4.18 2gw9A18 GLY 19 HA3 0.14 0.08 0.38 -0.51 4.01 4.10 2gw9A18 THR 20 H 0.07 0.25 0.20 -0.55 8.28 8.25 2gw9A18 THR 20 HA 0.10 0.08 1.11 -0.75 4.39 4.92 2gw9A18 THR 20 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2gw9A18 THR 20 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 2gw9A18 CYS 21 H 0.12 0.67 0.30 -0.55 8.50 9.05 2gw9A18 CYS 21 HA -0.04 0.21 0.82 -0.75 4.58 4.81 2gw9A18 CYS 21 HB2 0.21 -0.06 -0.37 -0.04 2.97 2.71 2gw9A18 CYS 21 HB3 0.03 0.03 -0.16 -0.04 2.97 2.83 2gw9A18 GLY 22 H 0.13 0.44 0.27 -0.55 8.43 8.72 2gw9A18 GLY 22 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 2gw9A18 GLY 22 HA3 0.04 0.11 0.44 -0.51 4.01 4.10 2gw9A18 ILE 23 H 0.08 0.19 0.11 -0.55 8.25 8.09 2gw9A18 ILE 23 HA 0.08 0.03 0.48 -0.75 4.18 4.02 2gw9A18 ILE 23 HB 0.11 0.02 0.19 -0.04 1.89 2.17 2gw9A18 ILE 23 HG12 0.04 0.02 0.05 -0.04 1.49 1.57 2gw9A18 ILE 23 HG13 0.04 -0.04 0.13 -0.04 1.21 1.30 2gw9A18 ILE 23 HG23 0.06 0.01 -0.04 -0.04 0.93 0.92 2gw9A18 ILE 23 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 2gw9A18 ARG 24 H 0.06 0.18 0.32 -0.55 8.46 8.48 2gw9A18 ARG 24 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2gw9A18 ARG 24 HB2 -0.04 0.34 0.18 -0.04 1.90 2.34 2gw9A18 ARG 24 HB3 -0.25 -0.07 0.26 -0.04 1.80 1.69 2gw9A18 ARG 24 HG2 -0.05 0.01 0.05 -0.04 1.67 1.63 2gw9A18 ARG 24 HG3 0.01 -0.07 -0.22 -0.04 1.67 1.35 2gw9A18 ARG 24 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2gw9A18 ARG 24 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 2gw9A18 PHE 25 H 0.21 0.50 -0.24 -0.55 8.34 8.26 2gw9A18 PHE 25 HA 0.05 0.38 1.04 -0.75 4.62 5.33 2gw9A18 PHE 25 HB2 0.03 -0.12 -0.22 -0.04 3.15 2.80 2gw9A18 PHE 25 HB3 0.05 -0.01 -0.22 -0.04 3.06 2.85 2gw9A18 PHE 25 HD2 0.04 0.04 -0.50 -0.04 7.28 6.82 2gw9A18 PHE 25 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 2gw9A18 PHE 25 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 2gw9A18 LEU 26 H 0.13 0.85 0.30 -0.55 8.37 9.10 2gw9A18 LEU 26 HA 0.13 0.04 1.12 -0.75 4.35 4.89 2gw9A18 LEU 26 HB2 0.08 -0.03 -0.03 -0.04 1.64 1.62 2gw9A18 LEU 26 HB3 0.09 0.11 0.01 -0.04 1.64 1.81 2gw9A18 LEU 26 HG 0.04 -0.05 -0.29 -0.04 1.64 1.30 2gw9A18 LEU 26 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 2gw9A18 LEU 26 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2gw9A18 TYR 27 H 0.21 0.55 -0.00 -0.55 8.29 8.50 2gw9A18 TYR 27 HA 0.07 0.15 0.51 -0.75 4.56 4.54 2gw9A18 TYR 27 HB2 0.04 0.02 -0.39 -0.04 3.06 2.69 2gw9A18 TYR 27 HB3 0.03 -0.12 -0.06 -0.04 2.98 2.79 2gw9A18 TYR 27 HD2 0.03 -0.05 -0.30 -0.04 7.15 6.79 2gw9A18 TYR 27 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.61 2gw9A18 CYS 28 H 0.03 0.73 0.28 -0.55 8.50 8.99 2gw9A18 CYS 28 HA -0.04 0.14 0.91 -0.75 4.58 4.82 2gw9A18 CYS 28 HB2 0.02 0.01 -0.03 -0.04 2.97 2.93 2gw9A18 CYS 28 HB3 -0.00 -0.01 -0.41 -0.04 2.97 2.51 2gw9A18 CYS 29 H -0.07 0.87 0.24 -0.55 8.50 9.00 2gw9A18 CYS 29 HA -0.09 0.19 0.95 -0.75 4.58 4.87 2gw9A18 CYS 29 HB2 -0.06 0.03 0.08 -0.04 2.97 2.98 2gw9A18 CYS 29 HB3 -0.08 0.04 -0.09 -0.04 2.97 2.80 2gw9A18 PRO 30 HA -0.01 -0.04 0.31 -0.51 4.44 4.20 2gw9A18 PRO 30 HB2 0.02 -0.00 -0.04 -0.04 2.28 2.22 2gw9A18 PRO 30 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 2gw9A18 PRO 30 HG2 0.12 0.11 0.09 -0.04 2.03 2.31 2gw9A18 PRO 30 HG3 0.05 -0.04 0.04 -0.04 2.03 2.04 2gw9A18 PRO 30 HD2 0.04 0.18 0.13 -0.04 3.68 3.99 2gw9A18 PRO 30 HD3 0.08 0.16 0.31 -0.04 3.65 4.17 2gw9A18 ARG 31 H -0.01 0.35 0.18 -0.55 8.46 8.42 2gw9A18 ARG 31 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2gw9A18 ARG 31 HB2 -0.01 0.01 0.20 -0.04 1.90 2.06 2gw9A18 ARG 31 HB3 -0.01 -0.03 -0.00 -0.04 1.80 1.71 2gw9A18 ARG 31 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.67 2gw9A18 ARG 31 HG3 -0.01 0.16 0.14 -0.04 1.67 1.91 2gw9A18 ARG 31 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2gw9A18 ARG 31 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 2gw9A18 ARG 32 H -0.00 0.19 -0.26 -0.55 8.46 7.82 2gw9A18 ARG 32 HA 0.00 0.17 0.17 -0.75 4.34 3.93 2gw9A18 ARG 32 HB2 -0.00 0.14 -0.36 -0.04 1.90 1.63 2gw9A18 ARG 32 HB3 -0.00 -0.03 -0.05 -0.04 1.80 1.67 2gw9A18 ARG 32 HG2 0.00 0.05 0.08 -0.04 1.67 1.76 2gw9A18 ARG 32 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 2gw9A18 ARG 32 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2gw9A18 ARG 32 HD3 0.00 0.00 0.01 -0.04 3.22 3.19