============================================================================= 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 2.904 4.764 3.400 -99.200 -91.000 HIS 10 0.900 -7.508 -5.005 2.267 -99.200 -91.000 PHE 25 1.000 3.187 -8.658 0.888 -99.200 -91.000 TYR 27 0.840 5.574 1.332 -3.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A12 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2gw9A12 GLY 1 HA3 0.03 -0.05 0.09 -0.51 4.01 3.56 2gw9A12 LEU 2 H -0.01 0.09 0.04 -0.55 8.37 7.95 2gw9A12 LEU 2 HA -0.02 0.13 0.65 -0.75 4.35 4.35 2gw9A12 LEU 2 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 2gw9A12 LEU 2 HB3 -0.02 -0.03 0.18 -0.04 1.64 1.73 2gw9A12 LEU 2 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 2gw9A12 LEU 2 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.62 2gw9A12 LEU 2 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 2gw9A12 LEU 3 H -0.08 0.33 0.15 -0.55 8.37 8.22 2gw9A12 LEU 3 HA -0.15 -0.05 0.39 -0.75 4.35 3.78 2gw9A12 LEU 3 HB2 -0.23 -0.01 0.07 -0.04 1.64 1.43 2gw9A12 LEU 3 HB3 -0.11 0.20 -0.02 -0.04 1.64 1.67 2gw9A12 LEU 3 HG -0.63 0.01 -0.17 -0.04 1.64 0.82 2gw9A12 LEU 3 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2gw9A12 LEU 3 HD23 0.01 0.04 -0.41 -0.04 0.89 0.49 2gw9A12 CYS 4 H -0.33 0.08 0.09 -0.55 8.50 7.78 2gw9A12 CYS 4 HA -0.32 0.34 0.77 -0.75 4.58 4.62 2gw9A12 CYS 4 HB2 -2.03 -0.03 -0.12 -0.04 2.97 0.75 2gw9A12 CYS 4 HB3 -1.14 -0.08 -0.37 -0.04 2.97 1.33 2gw9A12 TYR 5 H -0.06 0.75 0.36 -0.55 8.29 8.79 2gw9A12 TYR 5 HA 0.09 0.14 0.89 -0.75 4.56 4.93 2gw9A12 TYR 5 HB2 -0.00 -0.05 0.05 -0.04 3.06 3.01 2gw9A12 TYR 5 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 2gw9A12 TYR 5 HD2 -0.02 0.02 0.05 -0.04 7.15 7.16 2gw9A12 TYR 5 HE2 -0.02 0.02 0.01 -0.04 6.85 6.82 2gw9A12 CYS 6 H 0.27 0.16 0.13 -0.55 8.50 8.52 2gw9A12 CYS 6 HA 0.31 0.27 0.71 -0.75 4.58 5.11 2gw9A12 CYS 6 HB2 0.15 0.01 0.10 -0.04 2.97 3.19 2gw9A12 CYS 6 HB3 0.23 -0.02 -0.15 -0.04 2.97 2.98 2gw9A12 ARG 7 H 0.19 0.71 0.38 -0.55 8.46 9.19 2gw9A12 ARG 7 HA 0.12 0.15 0.89 -0.75 4.34 4.74 2gw9A12 ARG 7 HB2 -0.00 -0.07 -0.16 -0.04 1.90 1.63 2gw9A12 ARG 7 HB3 -0.07 0.14 0.08 -0.04 1.80 1.91 2gw9A12 ARG 7 HG2 0.06 0.17 -0.35 -0.04 1.67 1.51 2gw9A12 ARG 7 HG3 0.07 0.04 -0.33 -0.04 1.67 1.41 2gw9A12 ARG 7 HD2 -0.07 -0.17 0.08 -0.04 3.22 3.03 2gw9A12 ARG 7 HD3 -0.07 0.06 0.02 -0.04 3.22 3.19 2gw9A12 LYS 8 H -0.12 0.16 0.19 -0.55 8.42 8.10 2gw9A12 LYS 8 HA -0.58 0.33 0.95 -0.75 4.32 4.27 2gw9A12 LYS 8 HB2 -0.52 0.05 0.10 -0.04 1.87 1.45 2gw9A12 LYS 8 HB3 -1.26 -0.02 0.09 -0.04 1.79 0.56 2gw9A12 LYS 8 HG2 -0.14 -0.04 0.18 -0.04 1.46 1.42 2gw9A12 LYS 8 HG3 -0.17 0.00 0.14 -0.04 1.46 1.39 2gw9A12 LYS 8 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.63 2gw9A12 LYS 8 HD3 -0.14 0.01 0.02 -0.04 1.68 1.53 2gw9A12 LYS 8 HE2 -0.21 0.03 0.01 -0.04 2.99 2.78 2gw9A12 LYS 8 HE3 0.09 -0.01 0.03 -0.04 2.99 3.05 2gw9A12 GLY 9 H -0.18 0.42 0.20 -0.55 8.43 8.34 2gw9A12 GLY 9 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.89 2gw9A12 GLY 9 HA3 0.07 0.10 0.49 -0.51 4.01 4.16 2gw9A12 HIS 10 H -0.07 0.69 -0.45 -0.55 8.41 8.04 2gw9A12 HIS 10 HA -0.01 0.00 0.37 -0.75 4.63 4.24 2gw9A12 HIS 10 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 2gw9A12 HIS 10 HB3 -0.02 0.13 -0.08 -0.04 3.20 3.18 2gw9A12 HIS 10 HD2 -0.02 0.11 -0.09 -0.04 6.97 6.93 2gw9A12 HIS 10 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2gw9A12 CYS 11 H 0.06 0.11 0.08 -0.55 8.50 8.21 2gw9A12 CYS 11 HA -0.10 0.18 0.76 -0.75 4.58 4.67 2gw9A12 CYS 11 HB2 0.02 0.13 0.02 -0.04 2.97 3.10 2gw9A12 CYS 11 HB3 -0.01 -0.11 0.14 -0.04 2.97 2.94 2gw9A12 LYS 12 H -0.05 0.08 0.15 -0.55 8.42 8.05 2gw9A12 LYS 12 HA -0.01 0.20 0.57 -0.75 4.32 4.32 2gw9A12 LYS 12 HB2 -0.04 0.03 0.09 -0.04 1.87 1.92 2gw9A12 LYS 12 HB3 -0.07 0.06 0.10 -0.04 1.79 1.84 2gw9A12 LYS 12 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 2gw9A12 LYS 12 HG3 -0.03 -0.13 -0.41 -0.04 1.46 0.85 2gw9A12 LYS 12 HD2 -0.06 0.02 -0.11 -0.04 1.69 1.51 2gw9A12 LYS 12 HD3 -0.05 0.04 -0.08 -0.04 1.68 1.55 2gw9A12 LYS 12 HE2 -0.09 0.04 -0.02 -0.04 2.99 2.87 2gw9A12 LYS 12 HE3 -0.11 -0.00 0.00 -0.04 2.99 2.84 2gw9A12 ARG 13 H 0.01 0.17 0.10 -0.55 8.46 8.19 2gw9A12 ARG 13 HA 0.02 0.14 0.39 -0.75 4.34 4.14 2gw9A12 ARG 13 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 2gw9A12 ARG 13 HB3 0.02 0.03 0.13 -0.04 1.80 1.93 2gw9A12 ARG 13 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 2gw9A12 ARG 13 HG3 0.00 0.03 0.09 -0.04 1.67 1.75 2gw9A12 ARG 13 HD2 0.01 -0.12 0.14 -0.04 3.22 3.20 2gw9A12 ARG 13 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2gw9A12 GLY 14 H -0.00 0.79 -0.08 -0.55 8.43 8.59 2gw9A12 GLY 14 HA2 -0.00 0.10 0.48 -0.51 4.01 4.09 2gw9A12 GLY 14 HA3 -0.01 0.01 0.20 -0.51 4.01 3.71 2gw9A12 GLU 15 H -0.01 0.22 0.08 -0.55 8.60 8.35 2gw9A12 GLU 15 HA 0.02 0.08 0.44 -0.75 4.29 4.08 2gw9A12 GLU 15 HB2 -0.00 -0.11 0.12 -0.04 2.09 2.05 2gw9A12 GLU 15 HB3 0.04 0.07 -0.25 -0.04 1.99 1.80 2gw9A12 GLU 15 HG2 0.03 0.15 -0.07 -0.04 2.34 2.41 2gw9A12 GLU 15 HG3 -0.04 -0.11 -0.09 -0.04 2.34 2.06 2gw9A12 ARG 16 H 0.01 0.68 0.00 -0.55 8.46 8.60 2gw9A12 ARG 16 HA 0.01 0.09 0.75 -0.75 4.34 4.44 2gw9A12 ARG 16 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 2gw9A12 ARG 16 HB3 0.00 0.07 0.06 -0.04 1.80 1.90 2gw9A12 ARG 16 HG2 -0.01 -0.11 -0.07 -0.04 1.67 1.45 2gw9A12 ARG 16 HG3 0.00 0.09 -0.26 -0.04 1.67 1.46 2gw9A12 ARG 16 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2gw9A12 ARG 16 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.11 2gw9A12 VAL 17 H 0.02 0.15 0.12 -0.55 8.24 7.98 2gw9A12 VAL 17 HA 0.03 0.00 0.41 -0.75 4.13 3.82 2gw9A12 VAL 17 HB 0.03 0.02 0.11 -0.04 2.12 2.23 2gw9A12 VAL 17 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.87 2gw9A12 VAL 17 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 2gw9A12 ARG 18 H 0.02 0.65 0.60 -0.55 8.46 9.19 2gw9A12 ARG 18 HA 0.02 0.18 0.90 -0.75 4.34 4.68 2gw9A12 ARG 18 HB2 -0.04 0.00 0.07 -0.04 1.90 1.89 2gw9A12 ARG 18 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 2gw9A12 ARG 18 HG2 0.05 -0.02 -0.07 -0.04 1.67 1.59 2gw9A12 ARG 18 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 2gw9A12 ARG 18 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 2gw9A12 ARG 18 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 2gw9A12 GLY 19 H 0.11 0.40 0.34 -0.55 8.43 8.73 2gw9A12 GLY 19 HA2 0.07 0.11 0.41 -0.51 4.01 4.09 2gw9A12 GLY 19 HA3 0.12 0.08 0.38 -0.51 4.01 4.08 2gw9A12 THR 20 H 0.06 0.21 0.18 -0.55 8.28 8.19 2gw9A12 THR 20 HA 0.10 0.09 1.04 -0.75 4.39 4.87 2gw9A12 THR 20 HB 0.05 0.04 0.04 -0.04 4.32 4.41 2gw9A12 THR 20 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2gw9A12 CYS 21 H 0.12 0.69 0.28 -0.55 8.50 9.04 2gw9A12 CYS 21 HA -0.08 0.18 0.71 -0.75 4.58 4.64 2gw9A12 CYS 21 HB2 0.20 -0.07 -0.36 -0.04 2.97 2.70 2gw9A12 CYS 21 HB3 -0.01 0.02 -0.17 -0.04 2.97 2.78 2gw9A12 GLY 22 H 0.12 0.40 0.23 -0.55 8.43 8.63 2gw9A12 GLY 22 HA2 0.03 0.09 0.25 -0.51 4.01 3.88 2gw9A12 GLY 22 HA3 0.02 0.11 0.42 -0.51 4.01 4.05 2gw9A12 ILE 23 H 0.08 0.19 0.11 -0.55 8.25 8.07 2gw9A12 ILE 23 HA 0.09 0.03 0.48 -0.75 4.18 4.02 2gw9A12 ILE 23 HB 0.11 0.02 0.19 -0.04 1.89 2.17 2gw9A12 ILE 23 HG12 0.04 0.03 0.05 -0.04 1.49 1.57 2gw9A12 ILE 23 HG13 0.04 -0.04 0.12 -0.04 1.21 1.29 2gw9A12 ILE 23 HG23 0.06 0.02 -0.07 -0.04 0.93 0.91 2gw9A12 ILE 23 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 2gw9A12 ARG 24 H 0.08 0.19 0.33 -0.55 8.46 8.50 2gw9A12 ARG 24 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2gw9A12 ARG 24 HB2 0.00 0.34 0.08 -0.04 1.90 2.29 2gw9A12 ARG 24 HB3 -0.23 -0.07 0.27 -0.04 1.80 1.73 2gw9A12 ARG 24 HG2 0.02 -0.06 -0.13 -0.04 1.67 1.46 2gw9A12 ARG 24 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2gw9A12 ARG 24 HD2 -0.06 -0.01 0.09 -0.04 3.22 3.19 2gw9A12 ARG 24 HD3 -0.02 -0.01 0.10 -0.04 3.22 3.25 2gw9A12 PHE 25 H 0.22 0.50 -0.26 -0.55 8.34 8.25 2gw9A12 PHE 25 HA 0.03 0.30 0.95 -0.75 4.62 5.14 2gw9A12 PHE 25 HB2 0.02 -0.12 -0.23 -0.04 3.15 2.78 2gw9A12 PHE 25 HB3 0.04 0.00 -0.24 -0.04 3.06 2.82 2gw9A12 PHE 25 HD2 0.02 0.05 -0.49 -0.04 7.28 6.82 2gw9A12 PHE 25 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2gw9A12 PHE 25 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.23 2gw9A12 LEU 26 H 0.12 0.92 0.32 -0.55 8.37 9.18 2gw9A12 LEU 26 HA 0.13 0.06 1.10 -0.75 4.35 4.89 2gw9A12 LEU 26 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 2gw9A12 LEU 26 HB3 0.09 0.05 -0.03 -0.04 1.64 1.71 2gw9A12 LEU 26 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 2gw9A12 LEU 26 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 2gw9A12 LEU 26 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 2gw9A12 TYR 27 H 0.21 0.73 0.21 -0.55 8.29 8.88 2gw9A12 TYR 27 HA 0.07 0.20 0.62 -0.75 4.56 4.70 2gw9A12 TYR 27 HB2 0.04 -0.00 -0.38 -0.04 3.06 2.67 2gw9A12 TYR 27 HB3 0.03 -0.10 -0.04 -0.04 2.98 2.83 2gw9A12 TYR 27 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.81 2gw9A12 TYR 27 HE2 -0.03 0.04 -0.19 -0.04 6.85 6.63 2gw9A12 CYS 28 H 0.05 0.72 0.24 -0.55 8.50 8.95 2gw9A12 CYS 28 HA -0.03 0.14 1.06 -0.75 4.58 5.00 2gw9A12 CYS 28 HB2 0.04 -0.03 -0.11 -0.04 2.97 2.83 2gw9A12 CYS 28 HB3 0.02 0.01 -0.81 -0.04 2.97 2.15 2gw9A12 CYS 29 H -0.05 0.79 0.30 -0.55 8.50 9.00 2gw9A12 CYS 29 HA -0.05 0.29 0.94 -0.75 4.58 5.00 2gw9A12 CYS 29 HB2 -0.07 -0.00 0.09 -0.04 2.97 2.94 2gw9A12 CYS 29 HB3 -0.05 0.16 -0.06 -0.04 2.97 2.98 2gw9A12 PRO 30 HA 0.03 0.04 0.38 -0.51 4.44 4.37 2gw9A12 PRO 30 HB2 0.05 0.09 0.03 -0.04 2.28 2.41 2gw9A12 PRO 30 HB3 0.04 -0.06 0.07 -0.04 2.02 2.02 2gw9A12 PRO 30 HG2 0.21 0.20 0.15 -0.04 2.03 2.55 2gw9A12 PRO 30 HG3 0.16 -0.09 0.09 -0.04 2.03 2.15 2gw9A12 PRO 30 HD2 0.06 0.19 0.34 -0.04 3.68 4.22 2gw9A12 PRO 30 HD3 0.23 0.16 0.38 -0.04 3.65 4.38 2gw9A12 ARG 31 H 0.01 0.49 0.31 -0.55 8.46 8.72 2gw9A12 ARG 31 HA 0.00 0.08 0.44 -0.75 4.34 4.11 2gw9A12 ARG 31 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 2gw9A12 ARG 31 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2gw9A12 ARG 31 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 2gw9A12 ARG 31 HG3 0.00 0.18 0.08 -0.04 1.67 1.90 2gw9A12 ARG 31 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 2gw9A12 ARG 31 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 2gw9A12 ARG 32 H 0.01 -0.01 -0.37 -0.55 8.46 7.54 2gw9A12 ARG 32 HA 0.01 0.17 0.32 -0.75 4.34 4.08 2gw9A12 ARG 32 HB2 0.00 0.06 -0.29 -0.04 1.90 1.64 2gw9A12 ARG 32 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 2gw9A12 ARG 32 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2gw9A12 ARG 32 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2gw9A12 ARG 32 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2gw9A12 ARG 32 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15