============================================================================= 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 1.450 1.831 3.986 -99.200 -91.000 HIS 10 0.900 -7.937 -4.130 0.234 -99.200 -91.000 PHE 25 1.000 1.800 -10.323 2.215 -99.200 -91.000 TYR 27 0.840 6.841 -0.292 -1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA12 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2gwpA12 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2gwpA12 LEU 2 H -0.00 0.21 0.13 -0.55 8.37 8.16 2gwpA12 LEU 2 HA -0.03 0.11 0.49 -0.75 4.35 4.17 2gwpA12 LEU 2 HB2 -0.02 0.21 -0.21 -0.04 1.64 1.58 2gwpA12 LEU 2 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2gwpA12 LEU 2 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 2gwpA12 LEU 2 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 2gwpA12 LEU 2 HD23 -0.06 0.00 0.11 -0.04 0.89 0.91 2gwpA12 LEU 3 H -0.06 0.32 0.18 -0.55 8.37 8.26 2gwpA12 LEU 3 HA -0.02 0.08 0.62 -0.75 4.35 4.28 2gwpA12 LEU 3 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2gwpA12 LEU 3 HB3 0.01 0.08 -0.15 -0.04 1.64 1.54 2gwpA12 LEU 3 HG -0.07 -0.00 -0.11 -0.04 1.64 1.42 2gwpA12 LEU 3 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 2gwpA12 LEU 3 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.68 2gwpA12 CYS 4 H -0.05 0.24 0.23 -0.55 8.50 8.37 2gwpA12 CYS 4 HA -0.54 0.21 1.00 -0.75 4.58 4.50 2gwpA12 CYS 4 HB2 -0.20 -0.05 -0.03 -0.04 2.97 2.65 2gwpA12 CYS 4 HB3 -0.98 0.04 -0.04 -0.04 2.97 1.95 2gwpA12 TYR 5 H -0.64 0.81 0.40 -0.55 8.29 8.30 2gwpA12 TYR 5 HA 0.17 0.07 0.63 -0.75 4.56 4.68 2gwpA12 TYR 5 HB2 0.06 0.05 0.09 -0.04 3.06 3.22 2gwpA12 TYR 5 HB3 0.04 0.11 -0.02 -0.04 2.98 3.06 2gwpA12 TYR 5 HD2 -0.00 0.04 -0.30 -0.04 7.15 6.84 2gwpA12 TYR 5 HE2 -0.03 -0.05 -0.11 -0.04 6.85 6.62 2gwpA12 CYS 6 H 0.33 0.13 0.17 -0.55 8.50 8.57 2gwpA12 CYS 6 HA 0.33 0.17 0.61 -0.75 4.58 4.94 2gwpA12 CYS 6 HB2 0.24 0.02 0.02 -0.04 2.97 3.21 2gwpA12 CYS 6 HB3 0.22 0.01 0.07 -0.04 2.97 3.23 2gwpA12 ARG 7 H 0.22 0.45 0.28 -0.55 8.46 8.86 2gwpA12 ARG 7 HA 0.06 0.09 0.70 -0.75 4.34 4.43 2gwpA12 ARG 7 HB2 0.19 0.00 -0.30 -0.04 1.90 1.75 2gwpA12 ARG 7 HB3 0.09 -0.02 -0.10 -0.04 1.80 1.73 2gwpA12 ARG 7 HG2 0.05 0.38 0.02 -0.04 1.67 2.07 2gwpA12 ARG 7 HG3 -0.00 -0.10 0.15 -0.04 1.67 1.67 2gwpA12 ARG 7 HD2 0.07 -0.14 -0.06 -0.04 3.22 3.05 2gwpA12 ARG 7 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2gwpA12 LYS 8 H -0.21 0.16 0.16 -0.55 8.42 7.99 2gwpA12 LYS 8 HA -0.66 0.17 0.91 -0.75 4.32 3.99 2gwpA12 LYS 8 HB2 -0.86 0.08 0.06 -0.04 1.87 1.11 2gwpA12 LYS 8 HB3 -2.03 -0.05 0.02 -0.04 1.79 -0.30 2gwpA12 LYS 8 HG2 -0.25 -0.04 0.12 -0.04 1.46 1.25 2gwpA12 LYS 8 HG3 -0.23 0.03 -0.05 -0.04 1.46 1.16 2gwpA12 LYS 8 HD2 -0.20 0.03 -0.02 -0.04 1.69 1.46 2gwpA12 LYS 8 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.49 2gwpA12 LYS 8 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 2gwpA12 LYS 8 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2gwpA12 GLY 9 H -0.21 0.77 0.34 -0.55 8.43 8.79 2gwpA12 GLY 9 HA2 -0.11 -0.01 0.46 -0.51 4.01 3.84 2gwpA12 GLY 9 HA3 -0.14 0.11 0.62 -0.51 4.01 4.09 2gwpA12 HIS 10 H 0.13 0.55 -0.51 -0.55 8.41 8.04 2gwpA12 HIS 10 HA -0.01 -0.01 0.27 -0.75 4.63 4.12 2gwpA12 HIS 10 HB2 -0.01 -0.11 0.10 -0.04 3.26 3.20 2gwpA12 HIS 10 HB3 -0.01 0.20 0.01 -0.04 3.20 3.35 2gwpA12 HIS 10 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.84 2gwpA12 HIS 10 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 2gwpA12 CYS 11 H 0.02 0.07 0.02 -0.55 8.50 8.07 2gwpA12 CYS 11 HA 0.02 0.08 0.33 -0.75 4.58 4.26 2gwpA12 CYS 11 HB2 -0.07 0.07 -0.12 -0.04 2.97 2.81 2gwpA12 CYS 11 HB3 -0.04 -0.08 -0.06 -0.04 2.97 2.75 2gwpA12 LYS 12 H 0.04 0.04 0.03 -0.55 8.42 7.98 2gwpA12 LYS 12 HA -0.11 0.17 0.51 -0.75 4.32 4.13 2gwpA12 LYS 12 HB2 0.08 0.04 0.03 -0.04 1.87 1.98 2gwpA12 LYS 12 HB3 0.10 -0.02 -0.08 -0.04 1.79 1.76 2gwpA12 LYS 12 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 2gwpA12 LYS 12 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 2gwpA12 LYS 12 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2gwpA12 LYS 12 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.64 2gwpA12 LYS 12 HE2 0.02 0.14 -0.02 -0.04 2.99 3.09 2gwpA12 LYS 12 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2gwpA12 ARG 13 H -0.06 0.14 0.11 -0.55 8.46 8.11 2gwpA12 ARG 13 HA -0.06 0.04 0.43 -0.75 4.34 4.00 2gwpA12 ARG 13 HB2 -0.04 0.04 0.12 -0.04 1.90 1.98 2gwpA12 ARG 13 HB3 -0.02 -0.00 0.16 -0.04 1.80 1.90 2gwpA12 ARG 13 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.55 2gwpA12 ARG 13 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 2gwpA12 ARG 13 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2gwpA12 ARG 13 HD3 -0.01 -0.04 -0.35 -0.04 3.22 2.78 2gwpA12 GLY 14 H -0.04 0.18 0.23 -0.55 8.43 8.26 2gwpA12 GLY 14 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 2gwpA12 GLY 14 HA3 -0.02 0.07 0.68 -0.51 4.01 4.23 2gwpA12 ASP 15 H -0.04 0.44 -0.15 -0.55 8.40 8.10 2gwpA12 ASP 15 HA -0.07 0.08 0.75 -0.75 4.63 4.64 2gwpA12 ASP 15 HB2 -0.05 0.10 -0.05 -0.04 2.71 2.67 2gwpA12 ASP 15 HB3 -0.10 -0.15 -0.10 -0.04 2.70 2.31 2gwpA12 ARG 16 H -0.11 0.25 0.17 -0.55 8.46 8.22 2gwpA12 ARG 16 HA -0.04 0.05 0.69 -0.75 4.34 4.27 2gwpA12 ARG 16 HB2 -0.04 0.07 -0.08 -0.04 1.90 1.80 2gwpA12 ARG 16 HB3 -0.07 0.08 0.07 -0.04 1.80 1.84 2gwpA12 ARG 16 HG2 -0.04 0.15 -0.22 -0.04 1.67 1.51 2gwpA12 ARG 16 HG3 -0.03 -0.07 0.07 -0.04 1.67 1.61 2gwpA12 ARG 16 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 2gwpA12 ARG 16 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2gwpA12 VAL 17 H -0.03 0.13 0.13 -0.55 8.24 7.92 2gwpA12 VAL 17 HA -0.04 0.03 0.56 -0.75 4.13 3.92 2gwpA12 VAL 17 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 2gwpA12 VAL 17 HG13 0.00 0.01 0.04 -0.04 0.97 0.99 2gwpA12 VAL 17 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 2gwpA12 ARG 18 H -0.01 0.70 0.56 -0.55 8.46 9.16 2gwpA12 ARG 18 HA 0.00 0.19 0.96 -0.75 4.34 4.73 2gwpA12 ARG 18 HB2 -0.12 0.03 -0.01 -0.04 1.90 1.75 2gwpA12 ARG 18 HB3 0.09 -0.04 -0.05 -0.04 1.80 1.76 2gwpA12 ARG 18 HG2 -0.07 0.08 -0.21 -0.04 1.67 1.44 2gwpA12 ARG 18 HG3 -0.13 -0.02 -0.11 -0.04 1.67 1.38 2gwpA12 ARG 18 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 2gwpA12 ARG 18 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2gwpA12 GLY 19 H 0.11 0.38 0.40 -0.55 8.43 8.77 2gwpA12 GLY 19 HA2 0.07 0.11 0.44 -0.51 4.01 4.12 2gwpA12 GLY 19 HA3 0.12 0.10 0.40 -0.51 4.01 4.12 2gwpA12 THR 20 H 0.06 0.20 0.20 -0.55 8.28 8.18 2gwpA12 THR 20 HA 0.10 0.11 0.98 -0.75 4.39 4.82 2gwpA12 THR 20 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2gwpA12 THR 20 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2gwpA12 CYS 21 H 0.13 0.66 0.30 -0.55 8.50 9.05 2gwpA12 CYS 21 HA 0.02 0.23 0.86 -0.75 4.58 4.94 2gwpA12 CYS 21 HB2 0.21 -0.02 -0.49 -0.04 2.97 2.63 2gwpA12 CYS 21 HB3 0.27 -0.13 -0.45 -0.04 2.97 2.62 2gwpA12 GLY 22 H 0.15 0.37 0.24 -0.55 8.43 8.64 2gwpA12 GLY 22 HA2 -0.02 0.15 0.38 -0.51 4.01 4.01 2gwpA12 GLY 22 HA3 -0.14 0.07 0.34 -0.51 4.01 3.77 2gwpA12 ILE 23 H -0.06 0.20 0.10 -0.55 8.25 7.93 2gwpA12 ILE 23 HA 0.08 0.06 0.47 -0.75 4.18 4.04 2gwpA12 ILE 23 HB 0.09 0.06 0.09 -0.04 1.89 2.08 2gwpA12 ILE 23 HG12 -0.09 -0.04 0.15 -0.04 1.49 1.46 2gwpA12 ILE 23 HG13 0.11 0.01 0.15 -0.04 1.21 1.43 2gwpA12 ILE 23 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 2gwpA12 ILE 23 HD13 0.01 0.02 0.04 -0.04 0.88 0.92 2gwpA12 ARG 24 H 0.13 0.29 0.43 -0.55 8.46 8.76 2gwpA12 ARG 24 HA 0.08 0.05 0.34 -0.75 4.34 4.06 2gwpA12 ARG 24 HB2 0.07 -0.02 -0.08 -0.04 1.90 1.83 2gwpA12 ARG 24 HB3 0.10 0.22 0.27 -0.04 1.80 2.36 2gwpA12 ARG 24 HG2 -0.02 0.03 0.11 -0.04 1.67 1.76 2gwpA12 ARG 24 HG3 -0.06 -0.23 0.31 -0.04 1.67 1.65 2gwpA12 ARG 24 HD2 0.02 -0.01 0.08 -0.04 3.22 3.28 2gwpA12 ARG 24 HD3 0.01 0.01 0.07 -0.04 3.22 3.27 2gwpA12 PHE 25 H 0.31 0.46 -0.24 -0.55 8.34 8.32 2gwpA12 PHE 25 HA 0.06 0.32 1.00 -0.75 4.62 5.23 2gwpA12 PHE 25 HB2 0.04 -0.19 -0.16 -0.04 3.15 2.80 2gwpA12 PHE 25 HB3 0.06 0.03 -0.21 -0.04 3.06 2.90 2gwpA12 PHE 25 HD2 0.04 -0.00 -0.59 -0.04 7.28 6.69 2gwpA12 PHE 25 HE2 0.02 0.06 -0.07 -0.04 7.38 7.35 2gwpA12 PHE 25 HZ 0.02 0.02 -0.05 -0.04 7.32 7.26 2gwpA12 LEU 26 H 0.13 0.94 0.32 -0.55 8.37 9.22 2gwpA12 LEU 26 HA 0.14 0.05 1.14 -0.75 4.35 4.94 2gwpA12 LEU 26 HB2 0.08 0.01 -0.08 -0.04 1.64 1.61 2gwpA12 LEU 26 HB3 0.08 0.06 -0.03 -0.04 1.64 1.71 2gwpA12 LEU 26 HG 0.08 -0.07 -0.44 -0.04 1.64 1.18 2gwpA12 LEU 26 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.83 2gwpA12 LEU 26 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 2gwpA12 TYR 27 H 0.20 0.77 0.17 -0.55 8.29 8.88 2gwpA12 TYR 27 HA 0.06 0.18 0.71 -0.75 4.56 4.76 2gwpA12 TYR 27 HB2 0.04 0.06 -0.32 -0.04 3.06 2.80 2gwpA12 TYR 27 HB3 0.02 -0.14 0.00 -0.04 2.98 2.82 2gwpA12 TYR 27 HD2 0.03 -0.05 -0.26 -0.04 7.15 6.83 2gwpA12 TYR 27 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 2gwpA12 CYS 28 H -0.13 0.67 0.31 -0.55 8.50 8.80 2gwpA12 CYS 28 HA -0.19 0.20 1.06 -0.75 4.58 4.90 2gwpA12 CYS 28 HB2 -0.11 0.01 -0.07 -0.04 2.97 2.76 2gwpA12 CYS 28 HB3 -0.12 -0.08 -0.17 -0.04 2.97 2.56 2gwpA12 CYS 29 H -0.23 0.55 0.31 -0.55 8.50 8.59 2gwpA12 CYS 29 HA -0.51 0.17 1.01 -0.75 4.58 4.50 2gwpA12 CYS 29 HB2 -0.17 -0.02 0.09 -0.04 2.97 2.82 2gwpA12 CYS 29 HB3 -0.22 0.26 0.17 -0.04 2.97 3.14 2gwpA12 PRO 30 HA -0.07 -0.03 0.43 -0.51 4.44 4.26 2gwpA12 PRO 30 HB2 -0.01 0.03 -0.16 -0.04 2.28 2.10 2gwpA12 PRO 30 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 2gwpA12 PRO 30 HG2 -0.05 0.07 0.04 -0.04 2.03 2.05 2gwpA12 PRO 30 HG3 0.05 0.01 -0.02 -0.04 2.03 2.02 2gwpA12 PRO 30 HD2 -0.29 0.53 0.30 -0.04 3.68 4.19 2gwpA12 PRO 30 HD3 -0.67 0.04 0.08 -0.04 3.65 3.06 2gwpA12 ARG 31 H -0.04 0.60 0.36 -0.55 8.46 8.82 2gwpA12 ARG 31 HA -0.04 0.19 0.84 -0.75 4.34 4.58 2gwpA12 ARG 31 HB2 -0.03 0.01 0.17 -0.04 1.90 2.01 2gwpA12 ARG 31 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 2gwpA12 ARG 31 HG2 -0.04 -0.03 -0.03 -0.04 1.67 1.52 2gwpA12 ARG 31 HG3 -0.05 0.01 -0.18 -0.04 1.67 1.41 2gwpA12 ARG 31 HD2 -0.04 -0.05 -0.26 -0.04 3.22 2.83 2gwpA12 ARG 31 HD3 -0.04 0.23 -0.23 -0.04 3.22 3.14 2gwpA12 ARG 32 H -0.02 0.15 0.14 -0.55 8.46 8.17 2gwpA12 ARG 32 HA -0.01 0.15 0.24 -0.75 4.34 3.96 2gwpA12 ARG 32 HB2 -0.01 0.11 -0.36 -0.04 1.90 1.59 2gwpA12 ARG 32 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2gwpA12 ARG 32 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2gwpA12 ARG 32 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.69 2gwpA12 ARG 32 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2gwpA12 ARG 32 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.17