============================================================================= 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 3.556 4.626 3.479 -99.200 -91.000 HIS 10 0.900 -7.993 -4.412 1.805 -99.200 -91.000 PHE 25 1.000 3.150 -8.768 1.009 -99.200 -91.000 TYR 27 0.840 5.527 1.174 -3.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A8 GLY 1 HA2 0.01 -0.03 0.08 -0.51 4.01 3.55 2gw9A8 GLY 1 HA3 0.01 -0.10 0.17 -0.51 4.01 3.58 2gw9A8 LEU 2 H -0.00 0.10 0.01 -0.55 8.37 7.93 2gw9A8 LEU 2 HA -0.03 0.11 0.48 -0.75 4.35 4.16 2gw9A8 LEU 2 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.76 2gw9A8 LEU 2 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.74 2gw9A8 LEU 2 HG -0.01 -0.01 0.02 -0.04 1.64 1.61 2gw9A8 LEU 2 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2gw9A8 LEU 2 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 2gw9A8 LEU 3 H -0.06 0.77 -0.38 -0.55 8.37 8.16 2gw9A8 LEU 3 HA -0.14 -0.03 0.48 -0.75 4.35 3.90 2gw9A8 LEU 3 HB2 -0.08 0.10 -0.16 -0.04 1.64 1.46 2gw9A8 LEU 3 HB3 -0.10 -0.00 -0.11 -0.04 1.64 1.39 2gw9A8 LEU 3 HG -0.65 0.10 -0.25 -0.04 1.64 0.80 2gw9A8 LEU 3 HD13 -0.13 0.01 0.07 -0.04 0.93 0.83 2gw9A8 LEU 3 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.67 2gw9A8 CYS 4 H -0.31 0.07 0.07 -0.55 8.50 7.78 2gw9A8 CYS 4 HA -0.26 0.29 0.79 -0.75 4.58 4.65 2gw9A8 CYS 4 HB2 -2.01 -0.04 -0.15 -0.04 2.97 0.72 2gw9A8 CYS 4 HB3 -0.98 -0.09 -0.40 -0.04 2.97 1.46 2gw9A8 TYR 5 H -0.06 0.80 0.35 -0.55 8.29 8.83 2gw9A8 TYR 5 HA 0.13 0.14 0.90 -0.75 4.56 4.97 2gw9A8 TYR 5 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 2gw9A8 TYR 5 HB3 0.06 0.02 0.03 -0.04 2.98 3.04 2gw9A8 TYR 5 HD2 -0.01 0.01 0.02 -0.04 7.15 7.14 2gw9A8 TYR 5 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.83 2gw9A8 CYS 6 H 0.30 0.16 0.13 -0.55 8.50 8.55 2gw9A8 CYS 6 HA 0.33 0.30 0.76 -0.75 4.58 5.21 2gw9A8 CYS 6 HB2 0.15 0.01 0.09 -0.04 2.97 3.18 2gw9A8 CYS 6 HB3 0.22 -0.04 -0.14 -0.04 2.97 2.98 2gw9A8 ARG 7 H 0.23 0.74 0.38 -0.55 8.46 9.26 2gw9A8 ARG 7 HA 0.20 0.14 0.88 -0.75 4.34 4.80 2gw9A8 ARG 7 HB2 0.10 -0.03 -0.10 -0.04 1.90 1.83 2gw9A8 ARG 7 HB3 0.09 0.09 0.07 -0.04 1.80 2.00 2gw9A8 ARG 7 HG2 0.12 0.13 -0.29 -0.04 1.67 1.59 2gw9A8 ARG 7 HG3 0.13 0.05 -0.39 -0.04 1.67 1.42 2gw9A8 ARG 7 HD2 0.02 -0.14 0.02 -0.04 3.22 3.08 2gw9A8 ARG 7 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 2gw9A8 LYS 8 H 0.01 0.17 0.18 -0.55 8.42 8.23 2gw9A8 LYS 8 HA -0.47 0.25 0.93 -0.75 4.32 4.28 2gw9A8 LYS 8 HB2 -0.56 0.06 0.12 -0.04 1.87 1.45 2gw9A8 LYS 8 HB3 -1.26 -0.02 0.11 -0.04 1.79 0.58 2gw9A8 LYS 8 HG2 -0.06 -0.04 0.18 -0.04 1.46 1.50 2gw9A8 LYS 8 HG3 -0.12 0.00 0.08 -0.04 1.46 1.38 2gw9A8 LYS 8 HD2 -0.15 0.01 0.02 -0.04 1.69 1.53 2gw9A8 LYS 8 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2gw9A8 LYS 8 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 2gw9A8 LYS 8 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2gw9A8 GLY 9 H -0.19 0.29 0.15 -0.55 8.43 8.13 2gw9A8 GLY 9 HA2 -0.14 -0.02 0.42 -0.51 4.01 3.76 2gw9A8 GLY 9 HA3 -0.19 0.15 0.62 -0.51 4.01 4.08 2gw9A8 HIS 10 H 0.14 0.47 -0.52 -0.55 8.41 7.96 2gw9A8 HIS 10 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 2gw9A8 HIS 10 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 2gw9A8 HIS 10 HB3 -0.01 0.17 0.01 -0.04 3.20 3.32 2gw9A8 HIS 10 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2gw9A8 HIS 10 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 2gw9A8 CYS 11 H 0.06 0.09 0.06 -0.55 8.50 8.16 2gw9A8 CYS 11 HA 0.02 0.08 0.40 -0.75 4.58 4.32 2gw9A8 CYS 11 HB2 -0.03 0.17 -0.04 -0.04 2.97 3.03 2gw9A8 CYS 11 HB3 -0.00 -0.09 -0.02 -0.04 2.97 2.82 2gw9A8 LYS 12 H -0.05 0.07 0.12 -0.55 8.42 8.01 2gw9A8 LYS 12 HA -0.13 0.17 0.48 -0.75 4.32 4.08 2gw9A8 LYS 12 HB2 -0.07 0.06 0.08 -0.04 1.87 1.90 2gw9A8 LYS 12 HB3 -0.07 -0.06 -0.03 -0.04 1.79 1.59 2gw9A8 LYS 12 HG2 -0.08 0.05 -0.03 -0.04 1.46 1.36 2gw9A8 LYS 12 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.29 2gw9A8 LYS 12 HD2 -0.08 0.01 0.07 -0.04 1.69 1.66 2gw9A8 LYS 12 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 2gw9A8 LYS 12 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 2gw9A8 LYS 12 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 2gw9A8 ARG 13 H -0.09 0.16 0.10 -0.55 8.46 8.07 2gw9A8 ARG 13 HA -0.07 0.12 0.41 -0.75 4.34 4.04 2gw9A8 ARG 13 HB2 -0.05 -0.02 0.21 -0.04 1.90 2.00 2gw9A8 ARG 13 HB3 -0.04 0.03 0.17 -0.04 1.80 1.92 2gw9A8 ARG 13 HG2 -0.10 -0.01 0.07 -0.04 1.67 1.59 2gw9A8 ARG 13 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 2gw9A8 ARG 13 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.12 2gw9A8 ARG 13 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 2gw9A8 GLY 14 H -0.05 0.61 0.37 -0.55 8.43 8.82 2gw9A8 GLY 14 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2gw9A8 GLY 14 HA3 -0.03 0.07 0.46 -0.51 4.01 4.00 2gw9A8 GLU 15 H -0.04 0.35 0.07 -0.55 8.60 8.43 2gw9A8 GLU 15 HA -0.01 0.08 0.58 -0.75 4.29 4.18 2gw9A8 GLU 15 HB2 -0.02 -0.11 0.05 -0.04 2.09 1.97 2gw9A8 GLU 15 HB3 0.00 0.04 -0.38 -0.04 1.99 1.60 2gw9A8 GLU 15 HG2 0.01 0.13 -0.17 -0.04 2.34 2.27 2gw9A8 GLU 15 HG3 -0.04 -0.08 -0.13 -0.04 2.34 2.06 2gw9A8 ARG 16 H -0.01 0.87 0.22 -0.55 8.46 8.99 2gw9A8 ARG 16 HA -0.00 0.10 0.85 -0.75 4.34 4.53 2gw9A8 ARG 16 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 2gw9A8 ARG 16 HB3 -0.00 0.02 0.03 -0.04 1.80 1.81 2gw9A8 ARG 16 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 2gw9A8 ARG 16 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 2gw9A8 ARG 16 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2gw9A8 ARG 16 HD3 -0.01 0.05 -0.29 -0.04 3.22 2.93 2gw9A8 VAL 17 H 0.01 0.14 0.15 -0.55 8.24 7.99 2gw9A8 VAL 17 HA 0.02 -0.02 0.48 -0.75 4.13 3.87 2gw9A8 VAL 17 HB 0.02 0.03 0.10 -0.04 2.12 2.23 2gw9A8 VAL 17 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.88 2gw9A8 VAL 17 HG23 0.03 -0.00 0.06 -0.04 0.95 0.99 2gw9A8 ARG 18 H 0.02 0.55 0.59 -0.55 8.46 9.07 2gw9A8 ARG 18 HA 0.01 0.17 0.87 -0.75 4.34 4.65 2gw9A8 ARG 18 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.82 2gw9A8 ARG 18 HB3 -0.03 0.03 0.00 -0.04 1.80 1.76 2gw9A8 ARG 18 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.51 2gw9A8 ARG 18 HG3 0.06 -0.02 -0.08 -0.04 1.67 1.59 2gw9A8 ARG 18 HD2 0.01 0.03 0.13 -0.04 3.22 3.35 2gw9A8 ARG 18 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 2gw9A8 GLY 19 H 0.10 0.42 0.34 -0.55 8.43 8.74 2gw9A8 GLY 19 HA2 0.07 0.08 0.32 -0.51 4.01 3.97 2gw9A8 GLY 19 HA3 0.10 0.10 0.45 -0.51 4.01 4.16 2gw9A8 THR 20 H 0.07 0.22 0.18 -0.55 8.28 8.20 2gw9A8 THR 20 HA 0.10 0.08 1.07 -0.75 4.39 4.88 2gw9A8 THR 20 HB 0.06 0.05 0.03 -0.04 4.32 4.41 2gw9A8 THR 20 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 2gw9A8 CYS 21 H 0.12 0.67 0.27 -0.55 8.50 9.02 2gw9A8 CYS 21 HA -0.09 0.16 0.61 -0.75 4.58 4.51 2gw9A8 CYS 21 HB2 0.16 -0.06 -0.45 -0.04 2.97 2.57 2gw9A8 CYS 21 HB3 0.17 -0.03 -0.22 -0.04 2.97 2.84 2gw9A8 GLY 22 H 0.12 0.42 0.21 -0.55 8.43 8.63 2gw9A8 GLY 22 HA2 0.03 0.09 0.25 -0.51 4.01 3.88 2gw9A8 GLY 22 HA3 0.02 0.10 0.39 -0.51 4.01 4.02 2gw9A8 ILE 23 H 0.07 0.19 0.10 -0.55 8.25 8.06 2gw9A8 ILE 23 HA 0.08 0.02 0.46 -0.75 4.18 3.99 2gw9A8 ILE 23 HB 0.10 0.02 0.17 -0.04 1.89 2.15 2gw9A8 ILE 23 HG12 0.04 0.02 0.05 -0.04 1.49 1.56 2gw9A8 ILE 23 HG13 0.04 -0.04 0.12 -0.04 1.21 1.29 2gw9A8 ILE 23 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 2gw9A8 ILE 23 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 2gw9A8 ARG 24 H 0.06 0.17 0.30 -0.55 8.46 8.44 2gw9A8 ARG 24 HA -0.05 0.02 0.35 -0.75 4.34 3.91 2gw9A8 ARG 24 HB2 -0.02 0.32 0.14 -0.04 1.90 2.29 2gw9A8 ARG 24 HB3 -0.24 -0.06 0.25 -0.04 1.80 1.70 2gw9A8 ARG 24 HG2 -0.05 0.01 0.04 -0.04 1.67 1.63 2gw9A8 ARG 24 HG3 0.01 -0.08 -0.21 -0.04 1.67 1.35 2gw9A8 ARG 24 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2gw9A8 ARG 24 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 2gw9A8 PHE 25 H 0.20 0.51 -0.24 -0.55 8.34 8.26 2gw9A8 PHE 25 HA 0.04 0.24 0.88 -0.75 4.62 5.03 2gw9A8 PHE 25 HB2 0.02 -0.11 -0.22 -0.04 3.15 2.80 2gw9A8 PHE 25 HB3 0.05 0.00 -0.24 -0.04 3.06 2.83 2gw9A8 PHE 25 HD2 0.03 0.07 -0.46 -0.04 7.28 6.88 2gw9A8 PHE 25 HE2 0.02 0.02 -0.06 -0.04 7.38 7.31 2gw9A8 PHE 25 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2gw9A8 LEU 26 H 0.14 0.90 0.29 -0.55 8.37 9.16 2gw9A8 LEU 26 HA 0.14 0.06 1.09 -0.75 4.35 4.88 2gw9A8 LEU 26 HB2 0.10 0.02 -0.02 -0.04 1.64 1.70 2gw9A8 LEU 26 HB3 0.09 0.07 -0.00 -0.04 1.64 1.76 2gw9A8 LEU 26 HG 0.04 -0.06 -0.24 -0.04 1.64 1.34 2gw9A8 LEU 26 HD13 0.06 0.00 -0.12 -0.04 0.93 0.82 2gw9A8 LEU 26 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2gw9A8 TYR 27 H 0.21 0.70 0.19 -0.55 8.29 8.84 2gw9A8 TYR 27 HA 0.08 0.21 0.67 -0.75 4.56 4.77 2gw9A8 TYR 27 HB2 0.04 -0.01 -0.43 -0.04 3.06 2.62 2gw9A8 TYR 27 HB3 0.03 -0.08 -0.12 -0.04 2.98 2.77 2gw9A8 TYR 27 HD2 0.02 -0.01 -0.33 -0.04 7.15 6.78 2gw9A8 TYR 27 HE2 -0.04 0.04 -0.20 -0.04 6.85 6.61 2gw9A8 CYS 28 H 0.04 0.75 0.25 -0.55 8.50 8.99 2gw9A8 CYS 28 HA -0.04 0.09 1.08 -0.75 4.58 4.96 2gw9A8 CYS 28 HB2 0.03 -0.02 -0.03 -0.04 2.97 2.92 2gw9A8 CYS 28 HB3 0.01 0.04 -0.43 -0.04 2.97 2.54 2gw9A8 CYS 29 H -0.06 0.73 0.28 -0.55 8.50 8.91 2gw9A8 CYS 29 HA -0.04 0.25 0.98 -0.75 4.58 5.02 2gw9A8 CYS 29 HB2 -0.07 -0.05 0.10 -0.04 2.97 2.91 2gw9A8 CYS 29 HB3 -0.04 0.27 -0.04 -0.04 2.97 3.12 2gw9A8 PRO 30 HA 0.00 -0.11 0.36 -0.51 4.44 4.19 2gw9A8 PRO 30 HB2 0.04 0.15 0.01 -0.04 2.28 2.44 2gw9A8 PRO 30 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.92 2gw9A8 PRO 30 HG2 0.19 0.09 0.08 -0.04 2.03 2.35 2gw9A8 PRO 30 HG3 0.04 -0.09 0.06 -0.04 2.03 2.00 2gw9A8 PRO 30 HD2 0.11 0.41 0.29 -0.04 3.68 4.45 2gw9A8 PRO 30 HD3 0.22 0.12 0.42 -0.04 3.65 4.36 2gw9A8 ARG 31 H -0.01 0.32 0.18 -0.55 8.46 8.40 2gw9A8 ARG 31 HA -0.00 0.05 0.39 -0.75 4.34 4.02 2gw9A8 ARG 31 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2gw9A8 ARG 31 HB3 -0.01 0.04 0.18 -0.04 1.80 1.97 2gw9A8 ARG 31 HG2 -0.01 -0.01 0.10 -0.04 1.67 1.70 2gw9A8 ARG 31 HG3 -0.01 0.08 0.18 -0.04 1.67 1.88 2gw9A8 ARG 31 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 2gw9A8 ARG 31 HD3 -0.00 -0.24 -0.03 -0.04 3.22 2.90 2gw9A8 ARG 32 H 0.00 -0.06 -0.52 -0.55 8.46 7.33 2gw9A8 ARG 32 HA 0.01 0.16 0.24 -0.75 4.34 3.99 2gw9A8 ARG 32 HB2 -0.00 0.17 -0.20 -0.04 1.90 1.83 2gw9A8 ARG 32 HB3 -0.00 -0.07 -0.09 -0.04 1.80 1.60 2gw9A8 ARG 32 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 2gw9A8 ARG 32 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2gw9A8 ARG 32 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 2gw9A8 ARG 32 HD3 0.00 -0.00 0.07 -0.04 3.22 3.25