============================================================================= 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 1.330 1.215 4.222 -99.200 -91.000 HIS 10 0.900 -6.127 -4.710 -4.486 -99.200 -91.000 PHE 25 1.000 2.038 -10.148 2.403 -99.200 -91.000 TYR 27 0.840 6.638 0.006 -2.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA9 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.61 2gwpA9 GLY 1 HA3 0.01 -0.00 0.13 -0.51 4.01 3.64 2gwpA9 LEU 2 H 0.02 0.05 0.11 -0.55 8.37 8.00 2gwpA9 LEU 2 HA 0.02 0.13 0.62 -0.75 4.35 4.35 2gwpA9 LEU 2 HB2 0.04 -0.08 0.10 -0.04 1.64 1.66 2gwpA9 LEU 2 HB3 0.03 0.03 0.10 -0.04 1.64 1.75 2gwpA9 LEU 2 HG 0.04 0.03 -0.05 -0.04 1.64 1.62 2gwpA9 LEU 2 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 2gwpA9 LEU 2 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 2gwpA9 LEU 3 H 0.02 0.12 0.12 -0.55 8.37 8.09 2gwpA9 LEU 3 HA 0.08 0.14 0.58 -0.75 4.35 4.40 2gwpA9 LEU 3 HB2 0.09 -0.04 0.16 -0.04 1.64 1.81 2gwpA9 LEU 3 HB3 0.05 0.12 -0.19 -0.04 1.64 1.57 2gwpA9 LEU 3 HG 0.03 -0.06 0.08 -0.04 1.64 1.65 2gwpA9 LEU 3 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.92 2gwpA9 LEU 3 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2gwpA9 CYS 4 H 0.07 0.06 0.09 -0.55 8.50 8.17 2gwpA9 CYS 4 HA -0.15 0.18 0.92 -0.75 4.58 4.79 2gwpA9 CYS 4 HB2 0.17 -0.05 0.08 -0.04 2.97 3.13 2gwpA9 CYS 4 HB3 -0.16 0.08 0.04 -0.04 2.97 2.89 2gwpA9 TYR 5 H -0.29 0.70 0.42 -0.55 8.29 8.57 2gwpA9 TYR 5 HA 0.18 0.06 0.58 -0.75 4.56 4.63 2gwpA9 TYR 5 HB2 0.08 -0.01 0.11 -0.04 3.06 3.21 2gwpA9 TYR 5 HB3 0.07 0.12 -0.18 -0.04 2.98 2.95 2gwpA9 TYR 5 HD2 0.05 0.19 -0.37 -0.04 7.15 6.98 2gwpA9 TYR 5 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2gwpA9 CYS 6 H 0.32 0.14 0.16 -0.55 8.50 8.56 2gwpA9 CYS 6 HA 0.28 0.17 0.82 -0.75 4.58 5.10 2gwpA9 CYS 6 HB2 0.17 -0.00 -0.03 -0.04 2.97 3.07 2gwpA9 CYS 6 HB3 0.22 0.02 -0.01 -0.04 2.97 3.16 2gwpA9 ARG 7 H 0.21 0.61 0.25 -0.55 8.46 8.99 2gwpA9 ARG 7 HA 0.16 0.07 0.70 -0.75 4.34 4.52 2gwpA9 ARG 7 HB2 0.34 0.02 -0.28 -0.04 1.90 1.94 2gwpA9 ARG 7 HB3 0.12 -0.00 -0.06 -0.04 1.80 1.82 2gwpA9 ARG 7 HG2 0.04 0.22 -0.07 -0.04 1.67 1.82 2gwpA9 ARG 7 HG3 0.09 -0.06 0.10 -0.04 1.67 1.75 2gwpA9 ARG 7 HD2 0.28 -0.07 -0.06 -0.04 3.22 3.34 2gwpA9 ARG 7 HD3 0.12 0.01 -0.11 -0.04 3.22 3.19 2gwpA9 LYS 8 H -0.20 0.15 0.15 -0.55 8.42 7.96 2gwpA9 LYS 8 HA -0.56 0.13 0.82 -0.75 4.32 3.96 2gwpA9 LYS 8 HB2 -0.74 0.09 0.07 -0.04 1.87 1.25 2gwpA9 LYS 8 HB3 -2.19 -0.05 0.06 -0.04 1.79 -0.44 2gwpA9 LYS 8 HG2 -0.26 -0.05 0.15 -0.04 1.46 1.25 2gwpA9 LYS 8 HG3 -0.24 0.03 -0.01 -0.04 1.46 1.20 2gwpA9 LYS 8 HD2 -0.22 0.03 -0.00 -0.04 1.69 1.45 2gwpA9 LYS 8 HD3 -0.21 -0.01 0.01 -0.04 1.68 1.43 2gwpA9 LYS 8 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2gwpA9 LYS 8 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.92 2gwpA9 GLY 9 H -0.18 0.79 0.36 -0.55 8.43 8.85 2gwpA9 GLY 9 HA2 -0.13 -0.02 0.46 -0.51 4.01 3.81 2gwpA9 GLY 9 HA3 -0.09 0.14 0.71 -0.51 4.01 4.25 2gwpA9 HIS 10 H 0.03 0.52 -0.40 -0.55 8.41 8.01 2gwpA9 HIS 10 HA -0.01 -0.01 0.29 -0.75 4.63 4.14 2gwpA9 HIS 10 HB2 -0.02 -0.04 -0.37 -0.04 3.26 2.80 2gwpA9 HIS 10 HB3 -0.01 0.08 -0.01 -0.04 3.20 3.21 2gwpA9 HIS 10 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2gwpA9 HIS 10 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 2gwpA9 CYS 11 H -0.06 0.07 0.03 -0.55 8.50 7.99 2gwpA9 CYS 11 HA 0.01 0.10 0.33 -0.75 4.58 4.26 2gwpA9 CYS 11 HB2 -0.10 0.07 -0.16 -0.04 2.97 2.75 2gwpA9 CYS 11 HB3 -0.09 -0.08 -0.10 -0.04 2.97 2.66 2gwpA9 LYS 12 H 0.02 0.06 0.05 -0.55 8.42 8.00 2gwpA9 LYS 12 HA 0.05 0.18 0.55 -0.75 4.32 4.35 2gwpA9 LYS 12 HB2 0.17 0.06 0.04 -0.04 1.87 2.09 2gwpA9 LYS 12 HB3 0.11 -0.05 -0.04 -0.04 1.79 1.77 2gwpA9 LYS 12 HG2 0.05 0.08 -0.09 -0.04 1.46 1.46 2gwpA9 LYS 12 HG3 0.05 0.01 0.05 -0.04 1.46 1.54 2gwpA9 LYS 12 HD2 0.04 0.02 -0.02 -0.04 1.69 1.70 2gwpA9 LYS 12 HD3 0.10 0.01 -0.03 -0.04 1.68 1.72 2gwpA9 LYS 12 HE2 0.06 0.07 -0.14 -0.04 2.99 2.94 2gwpA9 LYS 12 HE3 0.07 0.03 -0.05 -0.04 2.99 2.99 2gwpA9 ARG 13 H 0.02 0.17 0.11 -0.55 8.46 8.20 2gwpA9 ARG 13 HA -0.00 0.05 0.41 -0.75 4.34 4.04 2gwpA9 ARG 13 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 2gwpA9 ARG 13 HB3 0.01 0.00 0.21 -0.04 1.80 1.98 2gwpA9 ARG 13 HG2 0.00 0.02 -0.12 -0.04 1.67 1.52 2gwpA9 ARG 13 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2gwpA9 ARG 13 HD2 0.01 0.00 0.03 -0.04 3.22 3.21 2gwpA9 ARG 13 HD3 0.00 -0.00 0.02 -0.04 3.22 3.21 2gwpA9 GLY 14 H -0.02 0.26 0.32 -0.55 8.43 8.44 2gwpA9 GLY 14 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2gwpA9 GLY 14 HA3 -0.00 0.19 0.89 -0.51 4.01 4.58 2gwpA9 ASP 15 H -0.02 0.66 0.05 -0.55 8.40 8.54 2gwpA9 ASP 15 HA -0.07 -0.08 0.71 -0.75 4.63 4.44 2gwpA9 ASP 15 HB2 -0.08 -0.01 -0.03 -0.04 2.71 2.55 2gwpA9 ASP 15 HB3 -0.16 -0.04 -0.17 -0.04 2.70 2.30 2gwpA9 ARG 16 H -0.13 0.55 0.23 -0.55 8.46 8.55 2gwpA9 ARG 16 HA -0.10 0.10 0.88 -0.75 4.34 4.48 2gwpA9 ARG 16 HB2 -0.08 0.03 0.08 -0.04 1.90 1.89 2gwpA9 ARG 16 HB3 -0.07 0.01 -0.10 -0.04 1.80 1.59 2gwpA9 ARG 16 HG2 -0.10 0.23 0.06 -0.04 1.67 1.81 2gwpA9 ARG 16 HG3 -0.12 -0.04 -0.09 -0.04 1.67 1.38 2gwpA9 ARG 16 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.08 2gwpA9 ARG 16 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 2gwpA9 VAL 17 H -0.11 0.13 0.14 -0.55 8.24 7.86 2gwpA9 VAL 17 HA -0.13 0.03 0.58 -0.75 4.13 3.86 2gwpA9 VAL 17 HB -0.11 -0.05 0.10 -0.04 2.12 2.02 2gwpA9 VAL 17 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 2gwpA9 VAL 17 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.86 2gwpA9 ARG 18 H -0.12 0.62 0.53 -0.55 8.46 8.93 2gwpA9 ARG 18 HA -0.08 0.18 0.91 -0.75 4.34 4.60 2gwpA9 ARG 18 HB2 -0.54 0.04 -0.14 -0.04 1.90 1.22 2gwpA9 ARG 18 HB3 -0.11 -0.04 -0.07 -0.04 1.80 1.55 2gwpA9 ARG 18 HG2 -0.28 0.06 -0.27 -0.04 1.67 1.13 2gwpA9 ARG 18 HG3 -0.59 -0.04 -0.21 -0.04 1.67 0.79 2gwpA9 ARG 18 HD2 -0.10 0.06 0.02 -0.04 3.22 3.16 2gwpA9 ARG 18 HD3 -0.14 0.00 -0.07 -0.04 3.22 2.97 2gwpA9 GLY 19 H 0.03 0.41 0.37 -0.55 8.43 8.69 2gwpA9 GLY 19 HA2 0.06 0.10 0.37 -0.51 4.01 4.03 2gwpA9 GLY 19 HA3 0.12 0.09 0.48 -0.51 4.01 4.19 2gwpA9 THR 20 H 0.09 0.29 0.22 -0.55 8.28 8.33 2gwpA9 THR 20 HA 0.12 0.05 1.18 -0.75 4.39 4.99 2gwpA9 THR 20 HB 0.08 0.07 0.07 -0.04 4.32 4.50 2gwpA9 THR 20 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 2gwpA9 CYS 21 H 0.14 0.66 0.19 -0.55 8.50 8.94 2gwpA9 CYS 21 HA 0.01 0.21 0.85 -0.75 4.58 4.89 2gwpA9 CYS 21 HB2 0.07 -0.05 -0.10 -0.04 2.97 2.85 2gwpA9 CYS 21 HB3 -0.02 0.04 -0.05 -0.04 2.97 2.90 2gwpA9 GLY 22 H 0.13 0.18 0.17 -0.55 8.43 8.36 2gwpA9 GLY 22 HA2 0.01 0.17 0.42 -0.51 4.01 4.11 2gwpA9 GLY 22 HA3 -0.05 0.05 0.35 -0.51 4.01 3.84 2gwpA9 ILE 23 H 0.02 0.19 0.10 -0.55 8.25 8.01 2gwpA9 ILE 23 HA 0.09 0.05 0.41 -0.75 4.18 3.97 2gwpA9 ILE 23 HB 0.10 0.06 0.08 -0.04 1.89 2.09 2gwpA9 ILE 23 HG12 -0.01 -0.04 0.13 -0.04 1.49 1.53 2gwpA9 ILE 23 HG13 0.17 0.00 0.13 -0.04 1.21 1.47 2gwpA9 ILE 23 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 2gwpA9 ILE 23 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 2gwpA9 ARG 24 H 0.12 0.23 0.40 -0.55 8.46 8.66 2gwpA9 ARG 24 HA 0.05 0.05 0.35 -0.75 4.34 4.04 2gwpA9 ARG 24 HB2 0.04 0.25 0.19 -0.04 1.90 2.35 2gwpA9 ARG 24 HB3 -0.05 -0.06 0.28 -0.04 1.80 1.92 2gwpA9 ARG 24 HG2 0.01 0.03 0.05 -0.04 1.67 1.71 2gwpA9 ARG 24 HG3 0.05 -0.08 -0.24 -0.04 1.67 1.36 2gwpA9 ARG 24 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2gwpA9 ARG 24 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2gwpA9 PHE 25 H 0.31 0.48 -0.22 -0.55 8.34 8.35 2gwpA9 PHE 25 HA 0.05 0.24 0.91 -0.75 4.62 5.07 2gwpA9 PHE 25 HB2 0.04 -0.22 -0.10 -0.04 3.15 2.83 2gwpA9 PHE 25 HB3 0.06 0.01 -0.23 -0.04 3.06 2.86 2gwpA9 PHE 25 HD2 0.04 0.01 -0.49 -0.04 7.28 6.81 2gwpA9 PHE 25 HE2 0.02 0.06 -0.05 -0.04 7.38 7.37 2gwpA9 PHE 25 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 2gwpA9 LEU 26 H 0.13 0.88 0.23 -0.55 8.37 9.06 2gwpA9 LEU 26 HA 0.14 0.07 1.21 -0.75 4.35 5.02 2gwpA9 LEU 26 HB2 0.10 0.00 -0.04 -0.04 1.64 1.66 2gwpA9 LEU 26 HB3 0.08 0.12 0.05 -0.04 1.64 1.85 2gwpA9 LEU 26 HG 0.11 0.01 -0.14 -0.04 1.64 1.58 2gwpA9 LEU 26 HD13 0.11 -0.04 -0.41 -0.04 0.93 0.55 2gwpA9 LEU 26 HD23 0.20 0.00 -0.04 -0.04 0.89 1.02 2gwpA9 TYR 27 H 0.19 0.52 -0.08 -0.55 8.29 8.37 2gwpA9 TYR 27 HA 0.02 0.13 0.67 -0.75 4.56 4.63 2gwpA9 TYR 27 HB2 0.03 0.01 -0.23 -0.04 3.06 2.83 2gwpA9 TYR 27 HB3 0.01 -0.11 -0.10 -0.04 2.98 2.73 2gwpA9 TYR 27 HD2 0.00 -0.01 -0.25 -0.04 7.15 6.85 2gwpA9 TYR 27 HE2 -0.00 0.01 -0.20 -0.04 6.85 6.62 2gwpA9 CYS 28 H -0.16 0.70 0.37 -0.55 8.50 8.86 2gwpA9 CYS 28 HA -0.32 0.16 1.00 -0.75 4.58 4.67 2gwpA9 CYS 28 HB2 -0.31 0.03 -0.06 -0.04 2.97 2.59 2gwpA9 CYS 28 HB3 -0.21 -0.02 -0.10 -0.04 2.97 2.60 2gwpA9 CYS 29 H -0.27 0.60 0.30 -0.55 8.50 8.59 2gwpA9 CYS 29 HA -0.31 0.19 0.83 -0.75 4.58 4.54 2gwpA9 CYS 29 HB2 -0.17 0.03 0.03 -0.04 2.97 2.82 2gwpA9 CYS 29 HB3 -0.14 0.07 0.01 -0.04 2.97 2.86 2gwpA9 PRO 30 HA -0.05 -0.12 0.39 -0.51 4.44 4.15 2gwpA9 PRO 30 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 2gwpA9 PRO 30 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 2gwpA9 PRO 30 HG2 0.08 0.11 0.09 -0.04 2.03 2.27 2gwpA9 PRO 30 HG3 0.09 -0.04 0.05 -0.04 2.03 2.08 2gwpA9 PRO 30 HD2 -0.05 0.14 0.16 -0.04 3.68 3.89 2gwpA9 PRO 30 HD3 -0.23 0.13 0.25 -0.04 3.65 3.76 2gwpA9 ARG 31 H -0.04 0.35 0.36 -0.55 8.46 8.58 2gwpA9 ARG 31 HA -0.03 0.23 0.97 -0.75 4.34 4.75 2gwpA9 ARG 31 HB2 -0.05 -0.00 -0.04 -0.04 1.90 1.76 2gwpA9 ARG 31 HB3 -0.04 0.09 0.09 -0.04 1.80 1.90 2gwpA9 ARG 31 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 2gwpA9 ARG 31 HG3 -0.02 0.00 -0.17 -0.04 1.67 1.44 2gwpA9 ARG 31 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 2gwpA9 ARG 31 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.13 2gwpA9 ARG 32 H -0.02 0.50 0.25 -0.55 8.46 8.64 2gwpA9 ARG 32 HA -0.01 0.14 0.39 -0.75 4.34 4.11 2gwpA9 ARG 32 HB2 -0.01 0.00 0.15 -0.04 1.90 2.00 2gwpA9 ARG 32 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 2gwpA9 ARG 32 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 2gwpA9 ARG 32 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 2gwpA9 ARG 32 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2gwpA9 ARG 32 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19