============================================================================= 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 1.367 1.213 4.093 -99.200 -91.000 HIS 10 0.900 -7.816 -4.434 0.312 -99.200 -91.000 PHE 25 1.000 2.150 -10.280 2.257 -99.200 -91.000 TYR 27 0.840 6.626 -0.255 -2.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA18 GLY 1 HA2 -0.02 0.03 0.27 -0.51 4.01 3.77 2gwpA18 GLY 1 HA3 -0.04 -0.01 0.11 -0.51 4.01 3.56 2gwpA18 LEU 2 H -0.01 0.19 0.07 -0.55 8.37 8.07 2gwpA18 LEU 2 HA 0.00 0.09 0.49 -0.75 4.35 4.19 2gwpA18 LEU 2 HB2 0.02 -0.03 0.04 -0.04 1.64 1.62 2gwpA18 LEU 2 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2gwpA18 LEU 2 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 2gwpA18 LEU 2 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 2gwpA18 LEU 2 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2gwpA18 LEU 3 H -0.01 0.19 -0.03 -0.55 8.37 7.98 2gwpA18 LEU 3 HA 0.02 0.15 0.39 -0.75 4.35 4.15 2gwpA18 LEU 3 HB2 0.07 -0.08 0.18 -0.04 1.64 1.76 2gwpA18 LEU 3 HB3 0.04 0.17 0.03 -0.04 1.64 1.84 2gwpA18 LEU 3 HG 0.06 -0.12 -0.25 -0.04 1.64 1.28 2gwpA18 LEU 3 HD13 0.20 0.01 -0.30 -0.04 0.93 0.80 2gwpA18 LEU 3 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 2gwpA18 CYS 4 H 0.05 0.25 0.20 -0.55 8.50 8.45 2gwpA18 CYS 4 HA -0.26 0.13 0.94 -0.75 4.58 4.64 2gwpA18 CYS 4 HB2 0.06 -0.05 -0.01 -0.04 2.97 2.93 2gwpA18 CYS 4 HB3 -0.37 0.04 0.02 -0.04 2.97 2.62 2gwpA18 TYR 5 H -0.44 0.80 0.41 -0.55 8.29 8.51 2gwpA18 TYR 5 HA 0.17 0.07 0.56 -0.75 4.56 4.62 2gwpA18 TYR 5 HB2 0.06 0.00 0.14 -0.04 3.06 3.22 2gwpA18 TYR 5 HB3 0.04 0.12 -0.12 -0.04 2.98 2.98 2gwpA18 TYR 5 HD2 0.01 0.11 -0.47 -0.04 7.15 6.76 2gwpA18 TYR 5 HE2 -0.03 -0.02 -0.14 -0.04 6.85 6.62 2gwpA18 CYS 6 H 0.34 0.15 0.17 -0.55 8.50 8.61 2gwpA18 CYS 6 HA 0.30 0.18 0.87 -0.75 4.58 5.18 2gwpA18 CYS 6 HB2 0.23 0.01 -0.02 -0.04 2.97 3.14 2gwpA18 CYS 6 HB3 0.22 0.01 0.03 -0.04 2.97 3.19 2gwpA18 ARG 7 H 0.21 0.64 0.26 -0.55 8.46 9.02 2gwpA18 ARG 7 HA 0.10 0.08 0.69 -0.75 4.34 4.46 2gwpA18 ARG 7 HB2 0.30 0.03 -0.29 -0.04 1.90 1.90 2gwpA18 ARG 7 HB3 0.08 -0.06 -0.11 -0.04 1.80 1.67 2gwpA18 ARG 7 HG2 -0.07 0.19 -0.10 -0.04 1.67 1.64 2gwpA18 ARG 7 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 2gwpA18 ARG 7 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 2gwpA18 ARG 7 HD3 -0.12 0.02 -0.05 -0.04 3.22 3.03 2gwpA18 LYS 8 H -0.20 0.15 0.15 -0.55 8.42 7.96 2gwpA18 LYS 8 HA -0.52 0.10 0.85 -0.75 4.32 3.99 2gwpA18 LYS 8 HB2 -0.79 0.11 0.09 -0.04 1.87 1.25 2gwpA18 LYS 8 HB3 -2.18 -0.05 0.06 -0.04 1.79 -0.42 2gwpA18 LYS 8 HG2 -0.28 -0.05 0.13 -0.04 1.46 1.22 2gwpA18 LYS 8 HG3 -0.23 0.02 -0.01 -0.04 1.46 1.20 2gwpA18 LYS 8 HD2 -0.23 0.03 -0.01 -0.04 1.69 1.44 2gwpA18 LYS 8 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.41 2gwpA18 LYS 8 HE2 -0.08 0.00 0.00 -0.04 2.99 2.88 2gwpA18 LYS 8 HE3 -0.03 0.01 0.00 -0.04 2.99 2.92 2gwpA18 GLY 9 H -0.15 0.69 0.33 -0.55 8.43 8.75 2gwpA18 GLY 9 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 2gwpA18 GLY 9 HA3 0.08 0.14 0.68 -0.51 4.01 4.39 2gwpA18 HIS 10 H -0.02 0.51 -0.33 -0.55 8.41 8.03 2gwpA18 HIS 10 HA -0.01 -0.02 0.31 -0.75 4.63 4.16 2gwpA18 HIS 10 HB2 -0.01 -0.07 0.08 -0.04 3.26 3.22 2gwpA18 HIS 10 HB3 -0.01 0.20 0.00 -0.04 3.20 3.34 2gwpA18 HIS 10 HD2 -0.00 -0.00 -0.12 -0.04 6.97 6.80 2gwpA18 HIS 10 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 2gwpA18 CYS 11 H 0.05 0.07 0.03 -0.55 8.50 8.10 2gwpA18 CYS 11 HA -0.04 0.08 0.31 -0.75 4.58 4.17 2gwpA18 CYS 11 HB2 -0.01 0.08 -0.13 -0.04 2.97 2.87 2gwpA18 CYS 11 HB3 -0.07 -0.11 -0.03 -0.04 2.97 2.73 2gwpA18 LYS 12 H -0.01 0.04 0.08 -0.55 8.42 7.97 2gwpA18 LYS 12 HA -0.07 0.19 0.49 -0.75 4.32 4.19 2gwpA18 LYS 12 HB2 0.08 0.08 0.04 -0.04 1.87 2.03 2gwpA18 LYS 12 HB3 0.06 -0.10 -0.00 -0.04 1.79 1.71 2gwpA18 LYS 12 HG2 0.01 -0.10 0.06 -0.04 1.46 1.38 2gwpA18 LYS 12 HG3 0.03 0.06 -0.03 -0.04 1.46 1.48 2gwpA18 LYS 12 HD2 0.02 -0.15 -0.62 -0.04 1.69 0.90 2gwpA18 LYS 12 HD3 0.02 0.12 -0.16 -0.04 1.68 1.62 2gwpA18 LYS 12 HE2 0.04 0.08 -0.08 -0.04 2.99 2.99 2gwpA18 LYS 12 HE3 0.10 -0.01 -0.10 -0.04 2.99 2.94 2gwpA18 ARG 13 H 0.01 0.18 0.09 -0.55 8.46 8.19 2gwpA18 ARG 13 HA 0.03 0.10 0.44 -0.75 4.34 4.15 2gwpA18 ARG 13 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 2gwpA18 ARG 13 HB3 0.02 0.01 0.24 -0.04 1.80 2.03 2gwpA18 ARG 13 HG2 0.03 0.02 0.03 -0.04 1.67 1.70 2gwpA18 ARG 13 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 2gwpA18 ARG 13 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2gwpA18 ARG 13 HD3 0.01 0.03 -0.21 -0.04 3.22 3.01 2gwpA18 GLY 14 H 0.00 0.43 0.40 -0.55 8.43 8.72 2gwpA18 GLY 14 HA2 -0.00 0.07 0.35 -0.51 4.01 3.91 2gwpA18 GLY 14 HA3 0.00 0.07 0.58 -0.51 4.01 4.15 2gwpA18 ASP 15 H -0.01 0.45 0.10 -0.55 8.40 8.38 2gwpA18 ASP 15 HA -0.06 -0.10 0.67 -0.75 4.63 4.38 2gwpA18 ASP 15 HB2 -0.06 0.05 0.06 -0.04 2.71 2.72 2gwpA18 ASP 15 HB3 -0.15 -0.06 -0.07 -0.04 2.70 2.37 2gwpA18 ARG 16 H -0.13 0.27 0.17 -0.55 8.46 8.21 2gwpA18 ARG 16 HA -0.05 0.09 0.81 -0.75 4.34 4.44 2gwpA18 ARG 16 HB2 -0.05 0.05 -0.10 -0.04 1.90 1.75 2gwpA18 ARG 16 HB3 -0.08 0.06 0.11 -0.04 1.80 1.85 2gwpA18 ARG 16 HG2 -0.04 0.00 0.01 -0.04 1.67 1.60 2gwpA18 ARG 16 HG3 -0.05 0.18 -0.07 -0.04 1.67 1.69 2gwpA18 ARG 16 HD2 -0.03 -0.14 0.20 -0.04 3.22 3.21 2gwpA18 ARG 16 HD3 -0.02 0.02 0.08 -0.04 3.22 3.26 2gwpA18 VAL 17 H -0.04 0.14 0.15 -0.55 8.24 7.94 2gwpA18 VAL 17 HA -0.07 0.02 0.59 -0.75 4.13 3.91 2gwpA18 VAL 17 HB -0.01 0.04 0.07 -0.04 2.12 2.18 2gwpA18 VAL 17 HG13 0.01 -0.02 0.01 -0.04 0.97 0.94 2gwpA18 VAL 17 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 2gwpA18 ARG 18 H -0.07 0.58 0.52 -0.55 8.46 8.95 2gwpA18 ARG 18 HA -0.02 0.19 0.95 -0.75 4.34 4.72 2gwpA18 ARG 18 HB2 -0.31 0.02 -0.09 -0.04 1.90 1.47 2gwpA18 ARG 18 HB3 0.08 -0.04 -0.09 -0.04 1.80 1.71 2gwpA18 ARG 18 HG2 -0.15 -0.02 -0.11 -0.04 1.67 1.34 2gwpA18 ARG 18 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 2gwpA18 ARG 18 HD2 -0.11 0.02 -1.02 -0.04 3.22 2.07 2gwpA18 ARG 18 HD3 -0.24 -0.06 -0.16 -0.04 3.22 2.72 2gwpA18 GLY 19 H 0.08 0.39 0.39 -0.55 8.43 8.75 2gwpA18 GLY 19 HA2 0.07 0.11 0.42 -0.51 4.01 4.10 2gwpA18 GLY 19 HA3 0.13 0.08 0.45 -0.51 4.01 4.16 2gwpA18 THR 20 H 0.07 0.28 0.22 -0.55 8.28 8.31 2gwpA18 THR 20 HA 0.11 0.08 1.15 -0.75 4.39 4.98 2gwpA18 THR 20 HB 0.07 0.06 0.06 -0.04 4.32 4.47 2gwpA18 THR 20 HG23 0.06 0.02 -0.06 -0.04 1.22 1.19 2gwpA18 CYS 21 H 0.14 0.60 0.16 -0.55 8.50 8.85 2gwpA18 CYS 21 HA -0.01 0.21 0.80 -0.75 4.58 4.82 2gwpA18 CYS 21 HB2 0.07 -0.05 -0.10 -0.04 2.97 2.86 2gwpA18 CYS 21 HB3 -0.01 0.04 -0.06 -0.04 2.97 2.90 2gwpA18 GLY 22 H 0.12 0.17 0.17 -0.55 8.43 8.35 2gwpA18 GLY 22 HA2 0.01 0.16 0.38 -0.51 4.01 4.04 2gwpA18 GLY 22 HA3 -0.07 0.06 0.35 -0.51 4.01 3.84 2gwpA18 ILE 23 H 0.01 0.19 0.10 -0.55 8.25 8.01 2gwpA18 ILE 23 HA 0.09 0.04 0.43 -0.75 4.18 3.98 2gwpA18 ILE 23 HB 0.10 0.06 0.06 -0.04 1.89 2.06 2gwpA18 ILE 23 HG12 -0.00 -0.03 0.14 -0.04 1.49 1.55 2gwpA18 ILE 23 HG13 0.15 0.01 0.14 -0.04 1.21 1.46 2gwpA18 ILE 23 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 2gwpA18 ILE 23 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 2gwpA18 ARG 24 H 0.12 0.20 0.36 -0.55 8.46 8.60 2gwpA18 ARG 24 HA 0.07 0.05 0.35 -0.75 4.34 4.06 2gwpA18 ARG 24 HB2 0.08 0.26 0.19 -0.04 1.90 2.40 2gwpA18 ARG 24 HB3 -0.02 -0.06 0.28 -0.04 1.80 1.96 2gwpA18 ARG 24 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 2gwpA18 ARG 24 HG3 0.07 -0.08 -0.24 -0.04 1.67 1.38 2gwpA18 ARG 24 HD2 0.03 0.00 -0.02 -0.04 3.22 3.20 2gwpA18 ARG 24 HD3 0.04 0.03 -0.04 -0.04 3.22 3.22 2gwpA18 PHE 25 H 0.30 0.51 -0.14 -0.55 8.34 8.46 2gwpA18 PHE 25 HA 0.05 0.20 0.95 -0.75 4.62 5.06 2gwpA18 PHE 25 HB2 0.04 -0.22 -0.08 -0.04 3.15 2.84 2gwpA18 PHE 25 HB3 0.06 0.02 -0.22 -0.04 3.06 2.87 2gwpA18 PHE 25 HD2 0.04 0.01 -0.50 -0.04 7.28 6.79 2gwpA18 PHE 25 HE2 0.02 0.06 -0.06 -0.04 7.38 7.37 2gwpA18 PHE 25 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 2gwpA18 LEU 26 H 0.11 0.84 0.23 -0.55 8.37 9.00 2gwpA18 LEU 26 HA 0.13 0.15 1.15 -0.75 4.35 5.02 2gwpA18 LEU 26 HB2 0.05 0.03 -0.02 -0.04 1.64 1.67 2gwpA18 LEU 26 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 2gwpA18 LEU 26 HG 0.07 -0.09 -0.33 -0.04 1.64 1.25 2gwpA18 LEU 26 HD13 0.06 0.01 -0.11 -0.04 0.93 0.84 2gwpA18 LEU 26 HD23 0.06 0.07 0.01 -0.04 0.89 0.98 2gwpA18 TYR 27 H 0.18 0.74 0.09 -0.55 8.29 8.74 2gwpA18 TYR 27 HA 0.03 0.14 0.76 -0.75 4.56 4.74 2gwpA18 TYR 27 HB2 0.03 0.01 -0.29 -0.04 3.06 2.77 2gwpA18 TYR 27 HB3 0.01 -0.15 -0.07 -0.04 2.98 2.73 2gwpA18 TYR 27 HD2 0.01 -0.05 -0.26 -0.04 7.15 6.81 2gwpA18 TYR 27 HE2 0.00 0.00 -0.20 -0.04 6.85 6.62 2gwpA18 CYS 28 H -0.23 0.67 0.39 -0.55 8.50 8.78 2gwpA18 CYS 28 HA -0.29 0.20 1.10 -0.75 4.58 4.85 2gwpA18 CYS 28 HB2 -0.36 0.01 -0.07 -0.04 2.97 2.51 2gwpA18 CYS 28 HB3 -0.21 -0.06 -0.07 -0.04 2.97 2.59 2gwpA18 CYS 29 H -0.28 0.59 0.31 -0.55 8.50 8.57 2gwpA18 CYS 29 HA -0.39 0.14 1.02 -0.75 4.58 4.60 2gwpA18 CYS 29 HB2 -0.18 -0.01 0.12 -0.04 2.97 2.85 2gwpA18 CYS 29 HB3 -0.16 0.22 0.07 -0.04 2.97 3.06 2gwpA18 PRO 30 HA -0.08 -0.10 0.49 -0.51 4.44 4.24 2gwpA18 PRO 30 HB2 0.01 -0.01 -0.13 -0.04 2.28 2.11 2gwpA18 PRO 30 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2gwpA18 PRO 30 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 2gwpA18 PRO 30 HG3 0.15 0.05 -0.05 -0.04 2.03 2.13 2gwpA18 PRO 30 HD2 -0.20 0.57 0.19 -0.04 3.68 4.21 2gwpA18 PRO 30 HD3 -0.57 0.06 0.01 -0.04 3.65 3.12 2gwpA18 ARG 31 H -0.04 0.24 0.19 -0.55 8.46 8.30 2gwpA18 ARG 31 HA -0.03 0.19 0.63 -0.75 4.34 4.38 2gwpA18 ARG 31 HB2 -0.03 0.04 0.16 -0.04 1.90 2.02 2gwpA18 ARG 31 HB3 -0.02 0.06 0.20 -0.04 1.80 2.00 2gwpA18 ARG 31 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.51 2gwpA18 ARG 31 HG3 -0.02 0.03 0.10 -0.04 1.67 1.74 2gwpA18 ARG 31 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2gwpA18 ARG 31 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2gwpA18 ARG 32 H -0.01 -0.04 -0.11 -0.55 8.46 7.74 2gwpA18 ARG 32 HA 0.00 0.12 0.15 -0.75 4.34 3.86 2gwpA18 ARG 32 HB2 0.00 0.00 0.06 -0.04 1.90 1.92 2gwpA18 ARG 32 HB3 -0.00 0.22 -0.18 -0.04 1.80 1.80 2gwpA18 ARG 32 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2gwpA18 ARG 32 HG3 0.00 -0.01 0.01 -0.04 1.67 1.62 2gwpA18 ARG 32 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2gwpA18 ARG 32 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16