============================================================================= 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 1.164 0.724 3.998 -99.200 -91.000 HIS 10 0.900 -5.798 -4.593 -4.427 -99.200 -91.000 PHE 25 1.000 2.248 -10.532 2.304 -99.200 -91.000 TYR 27 0.840 6.841 -0.916 -1.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA16 GLY 1 HA2 0.01 -0.22 0.19 -0.51 4.01 3.48 2gwpA16 GLY 1 HA3 0.02 -0.04 0.09 -0.51 4.01 3.56 2gwpA16 LEU 2 H 0.01 -0.01 0.11 -0.55 8.37 7.92 2gwpA16 LEU 2 HA -0.01 0.21 0.74 -0.75 4.35 4.54 2gwpA16 LEU 2 HB2 0.01 -0.08 0.12 -0.04 1.64 1.65 2gwpA16 LEU 2 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2gwpA16 LEU 2 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 2gwpA16 LEU 2 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2gwpA16 LEU 2 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2gwpA16 LEU 3 H 0.01 -0.03 0.09 -0.55 8.37 7.90 2gwpA16 LEU 3 HA 0.00 0.08 0.62 -0.75 4.35 4.30 2gwpA16 LEU 3 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 2gwpA16 LEU 3 HB3 0.04 0.10 -0.00 -0.04 1.64 1.74 2gwpA16 LEU 3 HG 0.03 0.03 0.00 -0.04 1.64 1.66 2gwpA16 LEU 3 HD13 0.02 -0.04 0.03 -0.04 0.93 0.90 2gwpA16 LEU 3 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 2gwpA16 CYS 4 H -0.07 0.08 0.13 -0.55 8.50 8.10 2gwpA16 CYS 4 HA -0.27 0.15 0.63 -0.75 4.58 4.34 2gwpA16 CYS 4 HB2 -0.68 -0.05 -0.05 -0.04 2.97 2.14 2gwpA16 CYS 4 HB3 -1.15 -0.01 -0.35 -0.04 2.97 1.42 2gwpA16 TYR 5 H -0.54 0.85 0.40 -0.55 8.29 8.45 2gwpA16 TYR 5 HA 0.09 0.14 0.92 -0.75 4.56 4.96 2gwpA16 TYR 5 HB2 0.03 -0.03 0.12 -0.04 3.06 3.14 2gwpA16 TYR 5 HB3 -0.01 0.02 -0.09 -0.04 2.98 2.85 2gwpA16 TYR 5 HD2 -0.01 0.22 -0.22 -0.04 7.15 7.09 2gwpA16 TYR 5 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.66 2gwpA16 CYS 6 H 0.36 0.12 0.16 -0.55 8.50 8.58 2gwpA16 CYS 6 HA 0.30 0.20 0.67 -0.75 4.58 4.99 2gwpA16 CYS 6 HB2 0.27 0.02 0.02 -0.04 2.97 3.24 2gwpA16 CYS 6 HB3 0.26 -0.01 0.08 -0.04 2.97 3.26 2gwpA16 ARG 7 H 0.14 0.60 0.29 -0.55 8.46 8.93 2gwpA16 ARG 7 HA 0.08 0.07 0.73 -0.75 4.34 4.47 2gwpA16 ARG 7 HB2 0.29 0.02 -0.32 -0.04 1.90 1.85 2gwpA16 ARG 7 HB3 0.02 -0.02 -0.11 -0.04 1.80 1.66 2gwpA16 ARG 7 HG2 0.04 0.22 -0.01 -0.04 1.67 1.87 2gwpA16 ARG 7 HG3 0.13 -0.06 0.10 -0.04 1.67 1.81 2gwpA16 ARG 7 HD2 0.41 -0.08 -0.05 -0.04 3.22 3.45 2gwpA16 ARG 7 HD3 0.09 0.07 0.01 -0.04 3.22 3.35 2gwpA16 LYS 8 H -0.21 0.14 0.15 -0.55 8.42 7.95 2gwpA16 LYS 8 HA -0.52 0.12 0.68 -0.75 4.32 3.83 2gwpA16 LYS 8 HB2 -0.26 -0.01 0.11 -0.04 1.87 1.67 2gwpA16 LYS 8 HB3 -0.42 0.07 0.09 -0.04 1.79 1.49 2gwpA16 LYS 8 HG2 -2.31 0.01 -0.03 -0.04 1.46 -0.91 2gwpA16 LYS 8 HG3 -0.54 -0.04 0.07 -0.04 1.46 0.91 2gwpA16 LYS 8 HD2 -0.28 0.03 0.00 -0.04 1.69 1.40 2gwpA16 LYS 8 HD3 -0.19 -0.00 -0.01 -0.04 1.68 1.43 2gwpA16 LYS 8 HE2 -0.12 -0.01 0.03 -0.04 2.99 2.85 2gwpA16 LYS 8 HE3 -0.14 0.01 0.02 -0.04 2.99 2.83 2gwpA16 GLY 9 H -0.07 0.77 0.35 -0.55 8.43 8.94 2gwpA16 GLY 9 HA2 0.04 -0.02 0.45 -0.51 4.01 3.98 2gwpA16 GLY 9 HA3 0.01 0.08 0.54 -0.51 4.01 4.14 2gwpA16 HIS 10 H 0.06 0.69 -0.17 -0.55 8.41 8.44 2gwpA16 HIS 10 HA -0.01 -0.00 0.30 -0.75 4.63 4.16 2gwpA16 HIS 10 HB2 -0.01 -0.04 -0.40 -0.04 3.26 2.77 2gwpA16 HIS 10 HB3 -0.01 0.13 -0.06 -0.04 3.20 3.22 2gwpA16 HIS 10 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.91 2gwpA16 HIS 10 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 2gwpA16 CYS 11 H -0.10 0.07 0.01 -0.55 8.50 7.94 2gwpA16 CYS 11 HA -0.07 0.10 0.34 -0.75 4.58 4.18 2gwpA16 CYS 11 HB2 -0.03 0.07 -0.18 -0.04 2.97 2.79 2gwpA16 CYS 11 HB3 -0.11 -0.04 -0.10 -0.04 2.97 2.68 2gwpA16 LYS 12 H 0.01 0.08 0.06 -0.55 8.42 8.01 2gwpA16 LYS 12 HA 0.05 0.16 0.49 -0.75 4.32 4.27 2gwpA16 LYS 12 HB2 0.14 0.07 0.06 -0.04 1.87 2.09 2gwpA16 LYS 12 HB3 0.09 -0.08 0.04 -0.04 1.79 1.80 2gwpA16 LYS 12 HG2 0.06 -0.00 -0.06 -0.04 1.46 1.42 2gwpA16 LYS 12 HG3 0.04 0.10 -0.24 -0.04 1.46 1.32 2gwpA16 LYS 12 HD2 0.03 -0.06 0.09 -0.04 1.69 1.71 2gwpA16 LYS 12 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 2gwpA16 LYS 12 HE2 0.02 0.05 0.03 -0.04 2.99 3.04 2gwpA16 LYS 12 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2gwpA16 ARG 13 H 0.03 0.16 0.11 -0.55 8.46 8.20 2gwpA16 ARG 13 HA 0.02 0.06 0.42 -0.75 4.34 4.09 2gwpA16 ARG 13 HB2 0.02 0.01 0.16 -0.04 1.90 2.05 2gwpA16 ARG 13 HB3 0.01 0.00 0.22 -0.04 1.80 1.99 2gwpA16 ARG 13 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2gwpA16 ARG 13 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 2gwpA16 ARG 13 HD2 0.01 0.07 -0.41 -0.04 3.22 2.84 2gwpA16 ARG 13 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 2gwpA16 GLY 14 H 0.01 0.26 0.33 -0.55 8.43 8.48 2gwpA16 GLY 14 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2gwpA16 GLY 14 HA3 0.01 0.12 0.80 -0.51 4.01 4.43 2gwpA16 ASP 15 H -0.00 0.53 0.05 -0.55 8.40 8.43 2gwpA16 ASP 15 HA -0.03 0.16 0.48 -0.75 4.63 4.49 2gwpA16 ASP 15 HB2 -0.06 -0.04 0.00 -0.04 2.71 2.56 2gwpA16 ASP 15 HB3 -0.14 0.08 -0.07 -0.04 2.70 2.53 2gwpA16 ARG 16 H -0.10 0.59 0.23 -0.55 8.46 8.63 2gwpA16 ARG 16 HA -0.05 0.13 0.99 -0.75 4.34 4.66 2gwpA16 ARG 16 HB2 -0.05 0.03 0.05 -0.04 1.90 1.90 2gwpA16 ARG 16 HB3 -0.04 0.08 -0.05 -0.04 1.80 1.75 2gwpA16 ARG 16 HG2 -0.07 0.17 0.10 -0.04 1.67 1.82 2gwpA16 ARG 16 HG3 -0.09 -0.18 0.07 -0.04 1.67 1.42 2gwpA16 ARG 16 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 2gwpA16 ARG 16 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2gwpA16 VAL 17 H -0.06 0.16 0.13 -0.55 8.24 7.91 2gwpA16 VAL 17 HA -0.12 0.02 0.56 -0.75 4.13 3.83 2gwpA16 VAL 17 HB -0.05 0.04 0.04 -0.04 2.12 2.11 2gwpA16 VAL 17 HG13 -0.10 -0.01 -0.03 -0.04 0.97 0.78 2gwpA16 VAL 17 HG23 -0.09 -0.01 0.02 -0.04 0.95 0.83 2gwpA16 ARG 18 H -0.07 0.42 0.47 -0.55 8.46 8.73 2gwpA16 ARG 18 HA -0.02 0.20 0.99 -0.75 4.34 4.75 2gwpA16 ARG 18 HB2 -0.06 0.05 0.00 -0.04 1.90 1.86 2gwpA16 ARG 18 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.75 2gwpA16 ARG 18 HG2 -0.10 0.04 -0.32 -0.04 1.67 1.24 2gwpA16 ARG 18 HG3 -0.10 -0.03 -0.10 -0.04 1.67 1.40 2gwpA16 ARG 18 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 2gwpA16 ARG 18 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 2gwpA16 GLY 19 H 0.03 0.44 0.39 -0.55 8.43 8.75 2gwpA16 GLY 19 HA2 0.02 0.09 0.40 -0.51 4.01 4.00 2gwpA16 GLY 19 HA3 0.06 0.09 0.45 -0.51 4.01 4.10 2gwpA16 THR 20 H 0.02 0.19 0.19 -0.55 8.28 8.14 2gwpA16 THR 20 HA 0.05 0.11 0.98 -0.75 4.39 4.77 2gwpA16 THR 20 HB 0.02 0.04 0.04 -0.04 4.32 4.39 2gwpA16 THR 20 HG23 0.02 0.01 -0.01 -0.04 1.22 1.21 2gwpA16 CYS 21 H 0.09 0.70 0.26 -0.55 8.50 9.01 2gwpA16 CYS 21 HA -0.04 0.21 0.78 -0.75 4.58 4.78 2gwpA16 CYS 21 HB2 0.20 0.02 -0.54 -0.04 2.97 2.60 2gwpA16 CYS 21 HB3 0.25 -0.12 -0.43 -0.04 2.97 2.63 2gwpA16 GLY 22 H 0.10 0.38 0.22 -0.55 8.43 8.58 2gwpA16 GLY 22 HA2 -0.07 0.14 0.35 -0.51 4.01 3.92 2gwpA16 GLY 22 HA3 -0.22 0.07 0.32 -0.51 4.01 3.67 2gwpA16 ILE 23 H -0.17 0.19 0.10 -0.55 8.25 7.82 2gwpA16 ILE 23 HA 0.03 0.05 0.49 -0.75 4.18 4.00 2gwpA16 ILE 23 HB 0.03 0.05 0.07 -0.04 1.89 2.00 2gwpA16 ILE 23 HG12 -0.18 -0.03 0.15 -0.04 1.49 1.38 2gwpA16 ILE 23 HG13 -0.11 0.01 0.16 -0.04 1.21 1.23 2gwpA16 ILE 23 HG23 -0.02 0.01 0.05 -0.04 0.93 0.93 2gwpA16 ILE 23 HD13 -0.04 0.02 0.04 -0.04 0.88 0.86 2gwpA16 ARG 24 H 0.12 0.24 0.38 -0.55 8.46 8.65 2gwpA16 ARG 24 HA 0.13 0.06 0.35 -0.75 4.34 4.12 2gwpA16 ARG 24 HB2 0.24 0.30 0.20 -0.04 1.90 2.60 2gwpA16 ARG 24 HB3 0.11 -0.07 0.29 -0.04 1.80 2.08 2gwpA16 ARG 24 HG2 0.09 -0.08 -0.18 -0.04 1.67 1.47 2gwpA16 ARG 24 HG3 0.08 0.02 -0.02 -0.04 1.67 1.71 2gwpA16 ARG 24 HD2 0.08 0.01 0.09 -0.04 3.22 3.35 2gwpA16 ARG 24 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 2gwpA16 PHE 25 H 0.30 0.48 -0.23 -0.55 8.34 8.34 2gwpA16 PHE 25 HA 0.04 0.23 0.90 -0.75 4.62 5.03 2gwpA16 PHE 25 HB2 0.02 -0.19 -0.16 -0.04 3.15 2.78 2gwpA16 PHE 25 HB3 0.05 0.04 -0.21 -0.04 3.06 2.90 2gwpA16 PHE 25 HD2 0.04 -0.06 -0.63 -0.04 7.28 6.59 2gwpA16 PHE 25 HE2 0.03 0.05 -0.07 -0.04 7.38 7.34 2gwpA16 PHE 25 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2gwpA16 LEU 26 H 0.07 0.94 0.26 -0.55 8.37 9.10 2gwpA16 LEU 26 HA 0.07 0.05 1.12 -0.75 4.35 4.83 2gwpA16 LEU 26 HB2 -0.08 0.03 -0.12 -0.04 1.64 1.44 2gwpA16 LEU 26 HB3 -0.10 0.05 -0.05 -0.04 1.64 1.50 2gwpA16 LEU 26 HG -0.04 0.01 -0.05 -0.04 1.64 1.52 2gwpA16 LEU 26 HD13 0.04 -0.04 -0.50 -0.04 0.93 0.39 2gwpA16 LEU 26 HD23 -0.46 0.01 -0.04 -0.04 0.89 0.36 2gwpA16 TYR 27 H 0.10 0.79 0.18 -0.55 8.29 8.81 2gwpA16 TYR 27 HA -0.06 0.25 0.84 -0.75 4.56 4.84 2gwpA16 TYR 27 HB2 -0.01 0.04 -0.46 -0.04 3.06 2.59 2gwpA16 TYR 27 HB3 -0.04 -0.13 -0.09 -0.04 2.98 2.68 2gwpA16 TYR 27 HD2 -0.00 -0.04 -0.29 -0.04 7.15 6.77 2gwpA16 TYR 27 HE2 0.02 -0.02 -0.19 -0.04 6.85 6.62 2gwpA16 CYS 28 H -0.43 0.72 0.26 -0.55 8.50 8.51 2gwpA16 CYS 28 HA -0.27 0.18 0.98 -0.75 4.58 4.71 2gwpA16 CYS 28 HB2 -0.40 -0.05 -0.20 -0.04 2.97 2.29 2gwpA16 CYS 28 HB3 -0.21 0.09 -0.30 -0.04 2.97 2.51 2gwpA16 CYS 29 H -0.23 0.71 0.29 -0.55 8.50 8.72 2gwpA16 CYS 29 HA -0.25 0.11 0.84 -0.75 4.58 4.53 2gwpA16 CYS 29 HB2 -0.12 -0.05 0.10 -0.04 2.97 2.86 2gwpA16 CYS 29 HB3 -0.08 0.32 -0.19 -0.04 2.97 2.97 2gwpA16 PRO 30 HA 0.08 -0.14 0.36 -0.51 4.44 4.23 2gwpA16 PRO 30 HB2 0.11 0.03 -0.16 -0.04 2.28 2.22 2gwpA16 PRO 30 HB3 0.44 -0.04 0.05 -0.04 2.02 2.42 2gwpA16 PRO 30 HG2 0.08 0.04 0.04 -0.04 2.03 2.14 2gwpA16 PRO 30 HG3 0.25 -0.02 0.05 -0.04 2.03 2.27 2gwpA16 PRO 30 HD2 -0.01 0.44 0.25 -0.04 3.68 4.31 2gwpA16 PRO 30 HD3 0.08 0.04 0.27 -0.04 3.65 3.99 2gwpA16 ARG 31 H 0.03 -0.05 0.01 -0.55 8.46 7.91 2gwpA16 ARG 31 HA -0.00 0.19 0.36 -0.75 4.34 4.14 2gwpA16 ARG 31 HB2 0.00 0.27 -0.41 -0.04 1.90 1.72 2gwpA16 ARG 31 HB3 0.02 -0.17 0.01 -0.04 1.80 1.62 2gwpA16 ARG 31 HG2 0.01 -0.01 0.00 -0.04 1.67 1.62 2gwpA16 ARG 31 HG3 0.01 -0.08 -0.18 -0.04 1.67 1.38 2gwpA16 ARG 31 HD2 -0.00 0.13 0.03 -0.04 3.22 3.33 2gwpA16 ARG 31 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2gwpA16 ARG 32 H 0.02 0.01 -0.09 -0.55 8.46 7.85 2gwpA16 ARG 32 HA 0.01 -0.04 0.13 -0.75 4.34 3.69 2gwpA16 ARG 32 HB2 0.02 -0.10 -0.21 -0.04 1.90 1.56 2gwpA16 ARG 32 HB3 0.01 0.58 0.01 -0.04 1.80 2.36 2gwpA16 ARG 32 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2gwpA16 ARG 32 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2gwpA16 ARG 32 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 2gwpA16 ARG 32 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16