============================================================================= 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 2.832 4.682 3.658 -99.200 -91.000 HIS 10 0.900 -7.378 -5.279 2.656 -99.200 -91.000 PHE 25 1.000 2.960 -8.555 1.069 -99.200 -91.000 TYR 27 0.840 5.428 1.542 -3.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A16 GLY 1 HA2 0.01 -0.05 0.12 -0.51 4.01 3.57 2gw9A16 GLY 1 HA3 0.02 -0.07 0.16 -0.51 4.01 3.61 2gw9A16 LEU 2 H -0.01 0.14 0.01 -0.55 8.37 7.97 2gw9A16 LEU 2 HA -0.04 0.20 0.89 -0.75 4.35 4.64 2gw9A16 LEU 2 HB2 -0.02 -0.00 -0.15 -0.04 1.64 1.42 2gw9A16 LEU 2 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.68 2gw9A16 LEU 2 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 2gw9A16 LEU 2 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2gw9A16 LEU 2 HD23 -0.03 0.03 0.03 -0.04 0.89 0.87 2gw9A16 LEU 3 H -0.12 0.26 -0.04 -0.55 8.37 7.93 2gw9A16 LEU 3 HA -0.18 -0.02 0.43 -0.75 4.35 3.83 2gw9A16 LEU 3 HB2 -0.09 0.21 0.07 -0.04 1.64 1.79 2gw9A16 LEU 3 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.32 2gw9A16 LEU 3 HG -0.61 0.12 -0.18 -0.04 1.64 0.93 2gw9A16 LEU 3 HD13 -0.10 0.01 0.09 -0.04 0.93 0.89 2gw9A16 LEU 3 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.86 2gw9A16 CYS 4 H -0.30 0.09 0.13 -0.55 8.50 7.87 2gw9A16 CYS 4 HA -0.46 0.25 0.95 -0.75 4.58 4.56 2gw9A16 CYS 4 HB2 -1.14 -0.05 -0.05 -0.04 2.97 1.69 2gw9A16 CYS 4 HB3 -1.08 0.05 -0.25 -0.04 2.97 1.65 2gw9A16 TYR 5 H -0.24 0.84 0.39 -0.55 8.29 8.74 2gw9A16 TYR 5 HA 0.12 0.13 0.87 -0.75 4.56 4.92 2gw9A16 TYR 5 HB2 -0.01 -0.07 0.00 -0.04 3.06 2.95 2gw9A16 TYR 5 HB3 0.04 0.04 0.02 -0.04 2.98 3.03 2gw9A16 TYR 5 HD2 -0.01 -0.04 -0.02 -0.04 7.15 7.04 2gw9A16 TYR 5 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2gw9A16 CYS 6 H 0.30 0.16 0.14 -0.55 8.50 8.56 2gw9A16 CYS 6 HA 0.31 0.22 0.73 -0.75 4.58 5.09 2gw9A16 CYS 6 HB2 0.17 0.00 0.09 -0.04 2.97 3.19 2gw9A16 CYS 6 HB3 0.25 0.00 -0.12 -0.04 2.97 3.06 2gw9A16 ARG 7 H 0.19 0.67 0.40 -0.55 8.46 9.17 2gw9A16 ARG 7 HA 0.10 0.18 0.86 -0.75 4.34 4.73 2gw9A16 ARG 7 HB2 0.02 -0.06 -0.12 -0.04 1.90 1.69 2gw9A16 ARG 7 HB3 -0.10 0.30 -0.01 -0.04 1.80 1.95 2gw9A16 ARG 7 HG2 -0.06 -0.06 0.06 -0.04 1.67 1.57 2gw9A16 ARG 7 HG3 -0.00 0.07 0.04 -0.04 1.67 1.74 2gw9A16 ARG 7 HD2 0.13 -0.02 -1.00 -0.04 3.22 2.28 2gw9A16 ARG 7 HD3 0.06 -0.04 -0.16 -0.04 3.22 3.05 2gw9A16 LYS 8 H -0.18 0.22 0.20 -0.55 8.42 8.11 2gw9A16 LYS 8 HA -0.58 0.35 1.22 -0.75 4.32 4.55 2gw9A16 LYS 8 HB2 -0.57 0.05 0.10 -0.04 1.87 1.41 2gw9A16 LYS 8 HB3 -1.47 -0.01 0.04 -0.04 1.79 0.31 2gw9A16 LYS 8 HG2 -0.18 -0.04 0.18 -0.04 1.46 1.38 2gw9A16 LYS 8 HG3 -0.20 0.00 0.18 -0.04 1.46 1.41 2gw9A16 LYS 8 HD2 -0.14 0.01 0.02 -0.04 1.69 1.54 2gw9A16 LYS 8 HD3 -0.07 0.00 0.02 -0.04 1.68 1.59 2gw9A16 LYS 8 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.97 2gw9A16 LYS 8 HE3 -0.05 -0.00 0.04 -0.04 2.99 2.94 2gw9A16 GLY 9 H -0.17 0.32 0.13 -0.55 8.43 8.17 2gw9A16 GLY 9 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.88 2gw9A16 GLY 9 HA3 0.06 0.11 0.48 -0.51 4.01 4.15 2gw9A16 HIS 10 H -0.12 0.60 -0.63 -0.55 8.41 7.72 2gw9A16 HIS 10 HA -0.01 0.03 0.43 -0.75 4.63 4.32 2gw9A16 HIS 10 HB2 -0.01 0.03 0.07 -0.04 3.26 3.31 2gw9A16 HIS 10 HB3 -0.02 0.10 -0.10 -0.04 3.20 3.14 2gw9A16 HIS 10 HD2 -0.02 0.09 -0.11 -0.04 6.97 6.89 2gw9A16 HIS 10 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 2gw9A16 CYS 11 H 0.06 0.13 0.07 -0.55 8.50 8.22 2gw9A16 CYS 11 HA -0.08 0.17 0.77 -0.75 4.58 4.69 2gw9A16 CYS 11 HB2 0.02 0.14 0.02 -0.04 2.97 3.11 2gw9A16 CYS 11 HB3 0.01 -0.11 0.11 -0.04 2.97 2.95 2gw9A16 LYS 12 H -0.02 0.09 0.13 -0.55 8.42 8.06 2gw9A16 LYS 12 HA 0.00 0.17 0.52 -0.75 4.32 4.25 2gw9A16 LYS 12 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 2gw9A16 LYS 12 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 2gw9A16 LYS 12 HG2 -0.05 0.05 0.01 -0.04 1.46 1.43 2gw9A16 LYS 12 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.35 2gw9A16 LYS 12 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.56 2gw9A16 LYS 12 HD3 -0.13 0.00 -0.02 -0.04 1.68 1.49 2gw9A16 LYS 12 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.86 2gw9A16 LYS 12 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2gw9A16 ARG 13 H 0.01 0.17 0.10 -0.55 8.46 8.18 2gw9A16 ARG 13 HA 0.02 0.13 0.41 -0.75 4.34 4.14 2gw9A16 ARG 13 HB2 0.01 -0.02 0.20 -0.04 1.90 2.04 2gw9A16 ARG 13 HB3 0.01 0.04 0.23 -0.04 1.80 2.03 2gw9A16 ARG 13 HG2 0.01 0.01 0.06 -0.04 1.67 1.70 2gw9A16 ARG 13 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2gw9A16 ARG 13 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 2gw9A16 ARG 13 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 2gw9A16 GLY 14 H 0.01 0.75 0.21 -0.55 8.43 8.85 2gw9A16 GLY 14 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 2gw9A16 GLY 14 HA3 0.01 0.06 0.27 -0.51 4.01 3.83 2gw9A16 GLU 15 H 0.02 0.25 0.05 -0.55 8.60 8.37 2gw9A16 GLU 15 HA 0.03 0.10 0.36 -0.75 4.29 4.02 2gw9A16 GLU 15 HB2 0.03 -0.10 0.11 -0.04 2.09 2.08 2gw9A16 GLU 15 HB3 0.05 0.02 -0.23 -0.04 1.99 1.78 2gw9A16 GLU 15 HG2 0.17 0.14 -0.12 -0.04 2.34 2.49 2gw9A16 GLU 15 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.15 2gw9A16 ARG 16 H -0.00 0.73 0.05 -0.55 8.46 8.68 2gw9A16 ARG 16 HA 0.01 0.07 0.76 -0.75 4.34 4.43 2gw9A16 ARG 16 HB2 0.00 -0.03 -0.00 -0.04 1.90 1.83 2gw9A16 ARG 16 HB3 -0.01 0.25 0.14 -0.04 1.80 2.14 2gw9A16 ARG 16 HG2 -0.00 0.15 -0.30 -0.04 1.67 1.47 2gw9A16 ARG 16 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 2gw9A16 ARG 16 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2gw9A16 ARG 16 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2gw9A16 VAL 17 H 0.01 0.14 0.12 -0.55 8.24 7.96 2gw9A16 VAL 17 HA 0.02 -0.02 0.36 -0.75 4.13 3.74 2gw9A16 VAL 17 HB 0.02 0.02 0.09 -0.04 2.12 2.21 2gw9A16 VAL 17 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2gw9A16 VAL 17 HG23 0.03 -0.00 0.01 -0.04 0.95 0.94 2gw9A16 ARG 18 H 0.02 0.62 0.57 -0.55 8.46 9.11 2gw9A16 ARG 18 HA 0.01 0.17 0.90 -0.75 4.34 4.66 2gw9A16 ARG 18 HB2 -0.05 0.01 0.05 -0.04 1.90 1.87 2gw9A16 ARG 18 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 2gw9A16 ARG 18 HG2 0.05 -0.02 -0.07 -0.04 1.67 1.59 2gw9A16 ARG 18 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2gw9A16 ARG 18 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.06 2gw9A16 ARG 18 HD3 0.14 -0.03 -0.12 -0.04 3.22 3.17 2gw9A16 GLY 19 H 0.09 0.38 0.33 -0.55 8.43 8.69 2gw9A16 GLY 19 HA2 0.06 0.11 0.37 -0.51 4.01 4.03 2gw9A16 GLY 19 HA3 0.09 0.08 0.43 -0.51 4.01 4.11 2gw9A16 THR 20 H 0.06 0.23 0.19 -0.55 8.28 8.21 2gw9A16 THR 20 HA 0.09 0.09 1.11 -0.75 4.39 4.93 2gw9A16 THR 20 HB 0.05 0.05 0.05 -0.04 4.32 4.44 2gw9A16 THR 20 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 2gw9A16 CYS 21 H 0.12 0.69 0.30 -0.55 8.50 9.07 2gw9A16 CYS 21 HA -0.05 0.18 0.74 -0.75 4.58 4.70 2gw9A16 CYS 21 HB2 0.20 -0.06 -0.37 -0.04 2.97 2.70 2gw9A16 CYS 21 HB3 0.01 0.03 -0.16 -0.04 2.97 2.81 2gw9A16 GLY 22 H 0.12 0.47 0.25 -0.55 8.43 8.73 2gw9A16 GLY 22 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 2gw9A16 GLY 22 HA3 0.02 0.10 0.43 -0.51 4.01 4.05 2gw9A16 ILE 23 H 0.06 0.19 0.12 -0.55 8.25 8.07 2gw9A16 ILE 23 HA 0.08 0.03 0.49 -0.75 4.18 4.02 2gw9A16 ILE 23 HB 0.10 0.02 0.18 -0.04 1.89 2.15 2gw9A16 ILE 23 HG12 0.04 0.03 0.06 -0.04 1.49 1.57 2gw9A16 ILE 23 HG13 0.04 -0.04 0.13 -0.04 1.21 1.29 2gw9A16 ILE 23 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 2gw9A16 ILE 23 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 2gw9A16 ARG 24 H 0.08 0.17 0.32 -0.55 8.46 8.48 2gw9A16 ARG 24 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2gw9A16 ARG 24 HB2 0.07 0.33 0.13 -0.04 1.90 2.39 2gw9A16 ARG 24 HB3 -0.18 -0.06 0.24 -0.04 1.80 1.76 2gw9A16 ARG 24 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 2gw9A16 ARG 24 HG3 0.04 -0.07 -0.18 -0.04 1.67 1.41 2gw9A16 ARG 24 HD2 0.05 0.04 -0.06 -0.04 3.22 3.21 2gw9A16 ARG 24 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2gw9A16 PHE 25 H 0.23 0.48 -0.30 -0.55 8.34 8.20 2gw9A16 PHE 25 HA 0.03 0.38 1.15 -0.75 4.62 5.43 2gw9A16 PHE 25 HB2 0.02 -0.12 -0.21 -0.04 3.15 2.79 2gw9A16 PHE 25 HB3 0.03 -0.01 -0.16 -0.04 3.06 2.89 2gw9A16 PHE 25 HD2 0.02 0.09 -0.45 -0.04 7.28 6.90 2gw9A16 PHE 25 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 2gw9A16 PHE 25 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 2gw9A16 LEU 26 H 0.11 0.84 0.37 -0.55 8.37 9.14 2gw9A16 LEU 26 HA 0.13 -0.05 1.20 -0.75 4.35 4.87 2gw9A16 LEU 26 HB2 0.08 0.08 -0.01 -0.04 1.64 1.74 2gw9A16 LEU 26 HB3 0.07 0.02 0.04 -0.04 1.64 1.72 2gw9A16 LEU 26 HG 0.04 0.05 -0.17 -0.04 1.64 1.52 2gw9A16 LEU 26 HD13 0.01 -0.07 -0.27 -0.04 0.93 0.56 2gw9A16 LEU 26 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 2gw9A16 TYR 27 H 0.20 0.55 0.02 -0.55 8.29 8.50 2gw9A16 TYR 27 HA 0.06 0.18 0.65 -0.75 4.56 4.69 2gw9A16 TYR 27 HB2 0.03 0.01 -0.32 -0.04 3.06 2.74 2gw9A16 TYR 27 HB3 0.02 -0.08 -0.06 -0.04 2.98 2.82 2gw9A16 TYR 27 HD2 0.02 -0.02 -0.30 -0.04 7.15 6.81 2gw9A16 TYR 27 HE2 -0.03 0.03 -0.22 -0.04 6.85 6.59 2gw9A16 CYS 28 H -0.00 0.75 0.28 -0.55 8.50 8.97 2gw9A16 CYS 28 HA -0.05 0.14 0.93 -0.75 4.58 4.84 2gw9A16 CYS 28 HB2 0.03 0.02 -0.05 -0.04 2.97 2.93 2gw9A16 CYS 28 HB3 0.00 -0.03 -0.60 -0.04 2.97 2.30 2gw9A16 CYS 29 H -0.08 0.95 0.29 -0.55 8.50 9.11 2gw9A16 CYS 29 HA -0.17 0.17 0.96 -0.75 4.58 4.78 2gw9A16 CYS 29 HB2 -0.08 0.08 0.08 -0.04 2.97 3.00 2gw9A16 CYS 29 HB3 -0.12 0.03 -0.00 -0.04 2.97 2.83 2gw9A16 PRO 30 HA 0.03 0.03 0.34 -0.51 4.44 4.33 2gw9A16 PRO 30 HB2 0.02 0.24 -0.03 -0.04 2.28 2.46 2gw9A16 PRO 30 HB3 0.04 0.00 0.04 -0.04 2.02 2.07 2gw9A16 PRO 30 HG2 0.07 0.05 -0.02 -0.04 2.03 2.09 2gw9A16 PRO 30 HG3 0.19 -0.07 0.02 -0.04 2.03 2.13 2gw9A16 PRO 30 HD2 -0.08 -0.06 0.09 -0.04 3.68 3.59 2gw9A16 PRO 30 HD3 -0.02 0.16 0.26 -0.04 3.65 4.01 2gw9A16 ARG 31 H 0.01 0.44 0.32 -0.55 8.46 8.68 2gw9A16 ARG 31 HA -0.00 0.06 0.51 -0.75 4.34 4.15 2gw9A16 ARG 31 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 2gw9A16 ARG 31 HB3 0.00 0.00 0.14 -0.04 1.80 1.91 2gw9A16 ARG 31 HG2 0.01 0.07 0.21 -0.04 1.67 1.92 2gw9A16 ARG 31 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 2gw9A16 ARG 31 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2gw9A16 ARG 31 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 2gw9A16 ARG 32 H 0.01 0.18 -0.21 -0.55 8.46 7.88 2gw9A16 ARG 32 HA -0.00 0.18 0.33 -0.75 4.34 4.10 2gw9A16 ARG 32 HB2 0.00 -0.08 -0.11 -0.04 1.90 1.67 2gw9A16 ARG 32 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 2gw9A16 ARG 32 HG2 0.00 0.19 -0.20 -0.04 1.67 1.62 2gw9A16 ARG 32 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.52 2gw9A16 ARG 32 HD2 0.00 -0.06 0.04 -0.04 3.22 3.16 2gw9A16 ARG 32 HD3 -0.00 0.11 0.16 -0.04 3.22 3.44