============================================================================= 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 1.025 1.189 4.223 -99.200 -91.000 HIS 10 0.900 -6.117 -4.519 -4.326 -99.200 -91.000 PHE 25 1.000 2.112 -10.304 2.331 -99.200 -91.000 TYR 27 0.840 6.698 -0.388 -1.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA7 GLY 1 HA2 0.00 -0.21 0.19 -0.51 4.01 3.48 2gwpA7 GLY 1 HA3 0.02 -0.05 0.10 -0.51 4.01 3.56 2gwpA7 LEU 2 H 0.00 0.04 0.08 -0.55 8.37 7.94 2gwpA7 LEU 2 HA -0.02 0.12 0.37 -0.75 4.35 4.07 2gwpA7 LEU 2 HB2 0.01 -0.06 0.08 -0.04 1.64 1.62 2gwpA7 LEU 2 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 2gwpA7 LEU 2 HG -0.00 -0.00 0.07 -0.04 1.64 1.66 2gwpA7 LEU 2 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2gwpA7 LEU 2 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2gwpA7 LEU 3 H 0.02 -0.02 -0.25 -0.55 8.37 7.57 2gwpA7 LEU 3 HA 0.03 -0.02 0.49 -0.75 4.35 4.10 2gwpA7 LEU 3 HB2 0.07 -0.01 0.08 -0.04 1.64 1.73 2gwpA7 LEU 3 HB3 0.09 0.07 -0.03 -0.04 1.64 1.73 2gwpA7 LEU 3 HG 0.04 0.01 0.01 -0.04 1.64 1.66 2gwpA7 LEU 3 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2gwpA7 LEU 3 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 2gwpA7 CYS 4 H 0.01 0.05 0.27 -0.55 8.50 8.29 2gwpA7 CYS 4 HA -0.27 0.18 0.84 -0.75 4.58 4.58 2gwpA7 CYS 4 HB2 -0.04 -0.11 0.06 -0.04 2.97 2.84 2gwpA7 CYS 4 HB3 -0.66 0.10 0.03 -0.04 2.97 2.41 2gwpA7 TYR 5 H -0.48 0.70 0.40 -0.55 8.29 8.35 2gwpA7 TYR 5 HA 0.16 0.07 0.65 -0.75 4.56 4.68 2gwpA7 TYR 5 HB2 0.07 -0.01 0.10 -0.04 3.06 3.17 2gwpA7 TYR 5 HB3 0.04 0.11 -0.18 -0.04 2.98 2.92 2gwpA7 TYR 5 HD2 0.02 0.09 -0.40 -0.04 7.15 6.82 2gwpA7 TYR 5 HE2 -0.00 -0.00 -0.08 -0.04 6.85 6.72 2gwpA7 CYS 6 H 0.33 0.14 0.16 -0.55 8.50 8.59 2gwpA7 CYS 6 HA 0.33 0.18 0.73 -0.75 4.58 5.07 2gwpA7 CYS 6 HB2 0.23 0.02 -0.01 -0.04 2.97 3.17 2gwpA7 CYS 6 HB3 0.21 0.01 0.08 -0.04 2.97 3.22 2gwpA7 ARG 7 H 0.26 0.55 0.24 -0.55 8.46 8.96 2gwpA7 ARG 7 HA 0.18 0.08 0.70 -0.75 4.34 4.54 2gwpA7 ARG 7 HB2 0.32 0.04 -0.29 -0.04 1.90 1.93 2gwpA7 ARG 7 HB3 0.16 -0.00 -0.09 -0.04 1.80 1.83 2gwpA7 ARG 7 HG2 0.04 0.18 -0.08 -0.04 1.67 1.78 2gwpA7 ARG 7 HG3 0.06 -0.07 0.11 -0.04 1.67 1.73 2gwpA7 ARG 7 HD2 0.19 -0.06 -0.05 -0.04 3.22 3.27 2gwpA7 ARG 7 HD3 0.14 0.08 -0.02 -0.04 3.22 3.38 2gwpA7 LYS 8 H -0.15 0.15 0.14 -0.55 8.42 8.01 2gwpA7 LYS 8 HA -0.57 0.12 0.77 -0.75 4.32 3.88 2gwpA7 LYS 8 HB2 -1.97 -0.05 0.04 -0.04 1.87 -0.14 2gwpA7 LYS 8 HB3 -0.45 -0.01 0.13 -0.04 1.79 1.41 2gwpA7 LYS 8 HG2 -0.34 -0.00 -0.12 -0.04 1.46 0.96 2gwpA7 LYS 8 HG3 -0.72 0.15 0.01 -0.04 1.46 0.85 2gwpA7 LYS 8 HD2 -0.20 0.01 0.00 -0.04 1.69 1.47 2gwpA7 LYS 8 HD3 -0.49 -0.03 -0.02 -0.04 1.68 1.10 2gwpA7 LYS 8 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.77 2gwpA7 LYS 8 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2gwpA7 GLY 9 H -0.18 0.75 0.35 -0.55 8.43 8.81 2gwpA7 GLY 9 HA2 -0.12 -0.02 0.45 -0.51 4.01 3.81 2gwpA7 GLY 9 HA3 -0.08 0.14 0.73 -0.51 4.01 4.28 2gwpA7 HIS 10 H 0.05 0.49 -0.31 -0.55 8.41 8.09 2gwpA7 HIS 10 HA 0.00 -0.00 0.30 -0.75 4.63 4.17 2gwpA7 HIS 10 HB2 -0.01 -0.04 -0.39 -0.04 3.26 2.77 2gwpA7 HIS 10 HB3 -0.00 0.13 -0.03 -0.04 3.20 3.25 2gwpA7 HIS 10 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2gwpA7 HIS 10 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 2gwpA7 CYS 11 H -0.07 0.07 0.03 -0.55 8.50 7.98 2gwpA7 CYS 11 HA 0.05 0.12 0.39 -0.75 4.58 4.37 2gwpA7 CYS 11 HB2 -0.10 0.07 -0.16 -0.04 2.97 2.74 2gwpA7 CYS 11 HB3 -0.09 -0.06 -0.07 -0.04 2.97 2.72 2gwpA7 LYS 12 H 0.06 0.08 0.06 -0.55 8.42 8.06 2gwpA7 LYS 12 HA 0.05 0.17 0.54 -0.75 4.32 4.32 2gwpA7 LYS 12 HB2 0.14 -0.01 0.01 -0.04 1.87 1.97 2gwpA7 LYS 12 HB3 0.06 0.07 -0.01 -0.04 1.79 1.87 2gwpA7 LYS 12 HG2 0.11 0.02 -0.07 -0.04 1.46 1.48 2gwpA7 LYS 12 HG3 0.14 0.04 -0.02 -0.04 1.46 1.58 2gwpA7 LYS 12 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2gwpA7 LYS 12 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2gwpA7 LYS 12 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 2gwpA7 LYS 12 HE3 0.04 0.02 0.01 -0.04 2.99 3.03 2gwpA7 ARG 13 H 0.02 0.15 0.11 -0.55 8.46 8.19 2gwpA7 ARG 13 HA -0.01 0.05 0.46 -0.75 4.34 4.08 2gwpA7 ARG 13 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 2gwpA7 ARG 13 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 2gwpA7 ARG 13 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2gwpA7 ARG 13 HG3 -0.00 0.03 -0.16 -0.04 1.67 1.49 2gwpA7 ARG 13 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.20 2gwpA7 ARG 13 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2gwpA7 GLY 14 H -0.02 0.23 0.27 -0.55 8.43 8.36 2gwpA7 GLY 14 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 2gwpA7 GLY 14 HA3 -0.01 0.20 0.89 -0.51 4.01 4.59 2gwpA7 ASP 15 H -0.03 0.52 -0.06 -0.55 8.40 8.28 2gwpA7 ASP 15 HA -0.09 -0.04 0.63 -0.75 4.63 4.38 2gwpA7 ASP 15 HB2 -0.09 0.00 -0.06 -0.04 2.71 2.52 2gwpA7 ASP 15 HB3 -0.19 -0.04 -0.15 -0.04 2.70 2.28 2gwpA7 ARG 16 H -0.15 0.33 -0.01 -0.55 8.46 8.08 2gwpA7 ARG 16 HA -0.09 0.09 0.90 -0.75 4.34 4.49 2gwpA7 ARG 16 HB2 -0.09 0.11 0.16 -0.04 1.90 2.03 2gwpA7 ARG 16 HB3 -0.07 0.01 0.07 -0.04 1.80 1.77 2gwpA7 ARG 16 HG2 -0.06 0.04 -0.13 -0.04 1.67 1.48 2gwpA7 ARG 16 HG3 -0.07 -0.04 -0.16 -0.04 1.67 1.36 2gwpA7 ARG 16 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2gwpA7 ARG 16 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 2gwpA7 VAL 17 H -0.09 0.13 0.12 -0.55 8.24 7.85 2gwpA7 VAL 17 HA -0.09 0.02 0.50 -0.75 4.13 3.81 2gwpA7 VAL 17 HB -0.05 0.03 0.06 -0.04 2.12 2.13 2gwpA7 VAL 17 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 2gwpA7 VAL 17 HG23 -0.13 -0.00 0.03 -0.04 0.95 0.80 2gwpA7 ARG 18 H -0.05 0.52 0.50 -0.55 8.46 8.88 2gwpA7 ARG 18 HA -0.01 0.20 1.00 -0.75 4.34 4.77 2gwpA7 ARG 18 HB2 -0.11 0.05 -0.06 -0.04 1.90 1.73 2gwpA7 ARG 18 HB3 0.06 -0.04 -0.03 -0.04 1.80 1.75 2gwpA7 ARG 18 HG2 -0.15 0.07 -0.24 -0.04 1.67 1.32 2gwpA7 ARG 18 HG3 -0.19 -0.02 -0.14 -0.04 1.67 1.29 2gwpA7 ARG 18 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.07 2gwpA7 ARG 18 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.12 2gwpA7 GLY 19 H 0.08 0.44 0.38 -0.55 8.43 8.78 2gwpA7 GLY 19 HA2 0.06 0.09 0.39 -0.51 4.01 4.04 2gwpA7 GLY 19 HA3 0.10 0.09 0.46 -0.51 4.01 4.15 2gwpA7 THR 20 H 0.07 0.19 0.20 -0.55 8.28 8.19 2gwpA7 THR 20 HA 0.10 0.13 0.96 -0.75 4.39 4.83 2gwpA7 THR 20 HB 0.06 0.03 0.05 -0.04 4.32 4.42 2gwpA7 THR 20 HG23 0.06 0.00 -0.00 -0.04 1.22 1.24 2gwpA7 CYS 21 H 0.13 0.68 0.33 -0.55 8.50 9.10 2gwpA7 CYS 21 HA 0.01 0.23 0.86 -0.75 4.58 4.93 2gwpA7 CYS 21 HB2 0.20 -0.01 -0.51 -0.04 2.97 2.62 2gwpA7 CYS 21 HB3 0.25 -0.12 -0.49 -0.04 2.97 2.57 2gwpA7 GLY 22 H 0.16 0.36 0.23 -0.55 8.43 8.64 2gwpA7 GLY 22 HA2 0.00 0.15 0.40 -0.51 4.01 4.05 2gwpA7 GLY 22 HA3 -0.09 0.06 0.33 -0.51 4.01 3.81 2gwpA7 ILE 23 H 0.02 0.20 0.10 -0.55 8.25 8.02 2gwpA7 ILE 23 HA 0.10 0.06 0.47 -0.75 4.18 4.05 2gwpA7 ILE 23 HB 0.11 0.06 0.09 -0.04 1.89 2.10 2gwpA7 ILE 23 HG12 0.01 -0.04 0.14 -0.04 1.49 1.56 2gwpA7 ILE 23 HG13 0.25 0.01 0.15 -0.04 1.21 1.58 2gwpA7 ILE 23 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 2gwpA7 ILE 23 HD13 0.06 0.02 0.04 -0.04 0.88 0.96 2gwpA7 ARG 24 H 0.12 0.28 0.43 -0.55 8.46 8.74 2gwpA7 ARG 24 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2gwpA7 ARG 24 HB2 0.01 0.29 0.24 -0.04 1.90 2.40 2gwpA7 ARG 24 HB3 -0.07 -0.05 0.27 -0.04 1.80 1.91 2gwpA7 ARG 24 HG2 0.04 -0.09 -0.24 -0.04 1.67 1.35 2gwpA7 ARG 24 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 2gwpA7 ARG 24 HD2 0.01 -0.00 0.09 -0.04 3.22 3.27 2gwpA7 ARG 24 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2gwpA7 PHE 25 H 0.31 0.44 -0.29 -0.55 8.34 8.24 2gwpA7 PHE 25 HA 0.06 0.24 0.88 -0.75 4.62 5.04 2gwpA7 PHE 25 HB2 0.04 -0.19 -0.17 -0.04 3.15 2.80 2gwpA7 PHE 25 HB3 0.07 0.04 -0.27 -0.04 3.06 2.86 2gwpA7 PHE 25 HD2 0.04 -0.02 -0.55 -0.04 7.28 6.71 2gwpA7 PHE 25 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 2gwpA7 PHE 25 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2gwpA7 LEU 26 H 0.16 0.88 0.25 -0.55 8.37 9.12 2gwpA7 LEU 26 HA 0.15 0.05 1.15 -0.75 4.35 4.95 2gwpA7 LEU 26 HB2 0.13 0.00 -0.05 -0.04 1.64 1.68 2gwpA7 LEU 26 HB3 0.10 0.10 0.02 -0.04 1.64 1.82 2gwpA7 LEU 26 HG 0.11 -0.00 -0.14 -0.04 1.64 1.57 2gwpA7 LEU 26 HD13 0.10 -0.04 -0.39 -0.04 0.93 0.56 2gwpA7 LEU 26 HD23 0.22 0.00 -0.05 -0.04 0.89 1.02 2gwpA7 TYR 27 H 0.20 0.68 0.10 -0.55 8.29 8.72 2gwpA7 TYR 27 HA 0.05 0.16 0.74 -0.75 4.56 4.75 2gwpA7 TYR 27 HB2 0.03 0.06 -0.29 -0.04 3.06 2.82 2gwpA7 TYR 27 HB3 0.01 -0.12 -0.07 -0.04 2.98 2.76 2gwpA7 TYR 27 HD2 0.02 -0.05 -0.23 -0.04 7.15 6.85 2gwpA7 TYR 27 HE2 0.01 -0.00 -0.19 -0.04 6.85 6.63 2gwpA7 CYS 28 H -0.27 0.68 0.33 -0.55 8.50 8.69 2gwpA7 CYS 28 HA -0.26 0.16 1.06 -0.75 4.58 4.79 2gwpA7 CYS 28 HB2 -0.34 0.03 -0.10 -0.04 2.97 2.51 2gwpA7 CYS 28 HB3 -0.21 -0.02 -0.20 -0.04 2.97 2.50 2gwpA7 CYS 29 H -0.26 0.76 0.27 -0.55 8.50 8.73 2gwpA7 CYS 29 HA -0.34 0.20 0.92 -0.75 4.58 4.60 2gwpA7 CYS 29 HB2 -0.16 -0.03 0.10 -0.04 2.97 2.84 2gwpA7 CYS 29 HB3 -0.15 0.18 -0.03 -0.04 2.97 2.93 2gwpA7 PRO 30 HA -0.11 -0.27 0.52 -0.51 4.44 4.07 2gwpA7 PRO 30 HB2 -0.02 0.41 -0.05 -0.04 2.28 2.57 2gwpA7 PRO 30 HB3 -0.02 -0.13 -0.07 -0.04 2.02 1.75 2gwpA7 PRO 30 HG2 0.02 0.10 0.04 -0.04 2.03 2.15 2gwpA7 PRO 30 HG3 -0.30 -0.15 -0.00 -0.04 2.03 1.53 2gwpA7 PRO 30 HD2 -0.16 0.46 0.09 -0.04 3.68 4.03 2gwpA7 PRO 30 HD3 -0.49 0.01 0.18 -0.04 3.65 3.30 2gwpA7 ARG 31 H -0.06 0.37 0.39 -0.55 8.46 8.61 2gwpA7 ARG 31 HA -0.04 0.09 0.48 -0.75 4.34 4.11 2gwpA7 ARG 31 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 2gwpA7 ARG 31 HB3 -0.03 0.15 0.19 -0.04 1.80 2.07 2gwpA7 ARG 31 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.66 2gwpA7 ARG 31 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.55 2gwpA7 ARG 31 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.06 2gwpA7 ARG 31 HD3 -0.02 0.05 -0.54 -0.04 3.22 2.67 2gwpA7 ARG 32 H -0.02 0.11 -0.15 -0.55 8.46 7.84 2gwpA7 ARG 32 HA -0.01 0.07 0.26 -0.75 4.34 3.91 2gwpA7 ARG 32 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.89 2gwpA7 ARG 32 HB3 -0.00 -0.05 0.00 -0.04 1.80 1.71 2gwpA7 ARG 32 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2gwpA7 ARG 32 HG3 0.01 -0.02 0.02 -0.04 1.67 1.63 2gwpA7 ARG 32 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2gwpA7 ARG 32 HD3 0.01 0.03 0.04 -0.04 3.22 3.26