============================================================================= 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 1.781 2.066 4.301 -99.200 -91.000 HIS 10 0.900 -7.475 -4.335 -1.000 -99.200 -91.000 PHE 25 1.000 2.492 -10.543 2.198 -99.200 -91.000 TYR 27 0.840 6.628 -0.122 -2.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA3 GLY 1 HA2 -0.01 -0.14 0.06 -0.51 4.01 3.41 2gwpA3 GLY 1 HA3 -0.03 0.16 0.06 -0.51 4.01 3.69 2gwpA3 LEU 2 H -0.03 0.08 0.03 -0.55 8.37 7.91 2gwpA3 LEU 2 HA -0.01 0.09 0.49 -0.75 4.35 4.18 2gwpA3 LEU 2 HB2 0.01 0.22 -0.16 -0.04 1.64 1.67 2gwpA3 LEU 2 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.50 2gwpA3 LEU 2 HG 0.02 -0.04 -0.19 -0.04 1.64 1.38 2gwpA3 LEU 2 HD13 0.01 0.00 0.08 -0.04 0.93 0.97 2gwpA3 LEU 2 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2gwpA3 LEU 3 H 0.01 0.15 0.18 -0.55 8.37 8.16 2gwpA3 LEU 3 HA 0.00 0.18 1.04 -0.75 4.35 4.82 2gwpA3 LEU 3 HB2 0.05 -0.00 -0.03 -0.04 1.64 1.61 2gwpA3 LEU 3 HB3 0.10 -0.02 0.08 -0.04 1.64 1.76 2gwpA3 LEU 3 HG 0.11 0.28 -0.09 -0.04 1.64 1.90 2gwpA3 LEU 3 HD13 0.05 -0.04 0.10 -0.04 0.93 1.00 2gwpA3 LEU 3 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 2gwpA3 CYS 4 H -0.01 0.12 0.19 -0.55 8.50 8.25 2gwpA3 CYS 4 HA -0.43 0.13 0.88 -0.75 4.58 4.41 2gwpA3 CYS 4 HB2 0.07 -0.05 0.08 -0.04 2.97 3.02 2gwpA3 CYS 4 HB3 -0.41 0.10 0.06 -0.04 2.97 2.68 2gwpA3 TYR 5 H -0.43 0.71 0.39 -0.55 8.29 8.41 2gwpA3 TYR 5 HA 0.19 0.04 0.58 -0.75 4.56 4.62 2gwpA3 TYR 5 HB2 0.07 0.05 0.07 -0.04 3.06 3.21 2gwpA3 TYR 5 HB3 0.07 0.11 -0.04 -0.04 2.98 3.08 2gwpA3 TYR 5 HD2 0.03 0.03 -0.31 -0.04 7.15 6.87 2gwpA3 TYR 5 HE2 0.00 -0.05 -0.06 -0.04 6.85 6.71 2gwpA3 CYS 6 H 0.30 0.13 0.16 -0.55 8.50 8.54 2gwpA3 CYS 6 HA 0.31 0.15 0.78 -0.75 4.58 5.07 2gwpA3 CYS 6 HB2 0.20 -0.00 -0.01 -0.04 2.97 3.12 2gwpA3 CYS 6 HB3 0.21 0.01 0.00 -0.04 2.97 3.15 2gwpA3 ARG 7 H 0.19 0.62 0.28 -0.55 8.46 8.99 2gwpA3 ARG 7 HA 0.04 0.08 0.68 -0.75 4.34 4.39 2gwpA3 ARG 7 HB2 0.15 0.04 -0.31 -0.04 1.90 1.74 2gwpA3 ARG 7 HB3 0.07 -0.02 -0.17 -0.04 1.80 1.65 2gwpA3 ARG 7 HG2 -0.08 0.20 -0.02 -0.04 1.67 1.73 2gwpA3 ARG 7 HG3 -0.04 -0.05 0.10 -0.04 1.67 1.64 2gwpA3 ARG 7 HD2 0.05 -0.10 -0.06 -0.04 3.22 3.08 2gwpA3 ARG 7 HD3 0.02 0.26 0.00 -0.04 3.22 3.46 2gwpA3 LYS 8 H -0.18 0.14 0.16 -0.55 8.42 7.98 2gwpA3 LYS 8 HA -0.57 0.17 0.71 -0.75 4.32 3.88 2gwpA3 LYS 8 HB2 -0.30 -0.01 0.13 -0.04 1.87 1.65 2gwpA3 LYS 8 HB3 -0.52 0.08 0.12 -0.04 1.79 1.43 2gwpA3 LYS 8 HG2 -1.87 0.02 -0.00 -0.04 1.46 -0.43 2gwpA3 LYS 8 HG3 -0.39 -0.07 0.09 -0.04 1.46 1.05 2gwpA3 LYS 8 HD2 -0.13 -0.01 0.00 -0.04 1.69 1.52 2gwpA3 LYS 8 HD3 -0.20 -0.00 0.04 -0.04 1.68 1.48 2gwpA3 LYS 8 HE2 -0.29 0.02 0.02 -0.04 2.99 2.70 2gwpA3 LYS 8 HE3 -0.34 0.02 0.00 -0.04 2.99 2.63 2gwpA3 GLY 9 H -0.20 0.74 0.31 -0.55 8.43 8.73 2gwpA3 GLY 9 HA2 -0.09 -0.03 0.44 -0.51 4.01 3.82 2gwpA3 GLY 9 HA3 -0.25 0.11 0.57 -0.51 4.01 3.93 2gwpA3 HIS 10 H -0.26 0.65 -0.15 -0.55 8.41 8.11 2gwpA3 HIS 10 HA 0.01 -0.03 0.25 -0.75 4.63 4.11 2gwpA3 HIS 10 HB2 0.00 -0.13 0.11 -0.04 3.26 3.21 2gwpA3 HIS 10 HB3 0.00 0.20 0.14 -0.04 3.20 3.50 2gwpA3 HIS 10 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.75 2gwpA3 HIS 10 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 2gwpA3 CYS 11 H 0.16 0.06 0.03 -0.55 8.50 8.20 2gwpA3 CYS 11 HA 0.11 0.08 0.30 -0.75 4.58 4.31 2gwpA3 CYS 11 HB2 0.05 0.11 -0.16 -0.04 2.97 2.93 2gwpA3 CYS 11 HB3 0.04 -0.10 -0.08 -0.04 2.97 2.79 2gwpA3 LYS 12 H 0.11 0.04 0.09 -0.55 8.42 8.10 2gwpA3 LYS 12 HA 0.11 0.24 0.66 -0.75 4.32 4.58 2gwpA3 LYS 12 HB2 0.09 -0.05 -0.02 -0.04 1.87 1.85 2gwpA3 LYS 12 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 2gwpA3 LYS 12 HG2 0.04 0.07 -0.03 -0.04 1.46 1.50 2gwpA3 LYS 12 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.45 2gwpA3 LYS 12 HD2 0.03 0.01 -0.03 -0.04 1.69 1.67 2gwpA3 LYS 12 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2gwpA3 LYS 12 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2gwpA3 LYS 12 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.04 2gwpA3 ARG 13 H 0.05 0.18 0.08 -0.55 8.46 8.22 2gwpA3 ARG 13 HA 0.01 0.12 0.50 -0.75 4.34 4.21 2gwpA3 ARG 13 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 2gwpA3 ARG 13 HB3 0.02 0.00 0.24 -0.04 1.80 2.02 2gwpA3 ARG 13 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2gwpA3 ARG 13 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 2gwpA3 ARG 13 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2gwpA3 ARG 13 HD3 -0.01 0.02 0.01 -0.04 3.22 3.21 2gwpA3 GLY 14 H 0.02 0.50 0.37 -0.55 8.43 8.77 2gwpA3 GLY 14 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2gwpA3 GLY 14 HA3 0.02 0.11 0.51 -0.51 4.01 4.14 2gwpA3 ASP 15 H 0.02 0.34 0.09 -0.55 8.40 8.30 2gwpA3 ASP 15 HA -0.03 -0.03 0.82 -0.75 4.63 4.63 2gwpA3 ASP 15 HB2 0.03 -0.06 0.03 -0.04 2.71 2.66 2gwpA3 ASP 15 HB3 -0.05 -0.01 -0.14 -0.04 2.70 2.45 2gwpA3 ARG 16 H -0.08 0.44 0.21 -0.55 8.46 8.48 2gwpA3 ARG 16 HA -0.03 0.11 0.88 -0.75 4.34 4.54 2gwpA3 ARG 16 HB2 -0.04 0.03 0.08 -0.04 1.90 1.93 2gwpA3 ARG 16 HB3 -0.04 0.03 -0.09 -0.04 1.80 1.66 2gwpA3 ARG 16 HG2 -0.08 0.16 0.04 -0.04 1.67 1.75 2gwpA3 ARG 16 HG3 -0.10 -0.11 0.01 -0.04 1.67 1.44 2gwpA3 ARG 16 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2gwpA3 ARG 16 HD3 -0.06 -0.00 -0.06 -0.04 3.22 3.05 2gwpA3 VAL 17 H -0.03 0.14 0.15 -0.55 8.24 7.96 2gwpA3 VAL 17 HA -0.04 0.04 0.60 -0.75 4.13 3.98 2gwpA3 VAL 17 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 2gwpA3 VAL 17 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 2gwpA3 VAL 17 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 2gwpA3 ARG 18 H -0.05 0.59 0.52 -0.55 8.46 8.96 2gwpA3 ARG 18 HA -0.03 0.19 0.91 -0.75 4.34 4.65 2gwpA3 ARG 18 HB2 -0.37 0.01 -0.16 -0.04 1.90 1.34 2gwpA3 ARG 18 HB3 0.00 -0.03 -0.07 -0.04 1.80 1.66 2gwpA3 ARG 18 HG2 -0.23 0.05 -0.33 -0.04 1.67 1.11 2gwpA3 ARG 18 HG3 -0.45 -0.03 -0.23 -0.04 1.67 0.92 2gwpA3 ARG 18 HD2 -0.07 0.09 0.01 -0.04 3.22 3.21 2gwpA3 ARG 18 HD3 -0.11 0.00 -0.09 -0.04 3.22 2.98 2gwpA3 GLY 19 H 0.08 0.39 0.38 -0.55 8.43 8.74 2gwpA3 GLY 19 HA2 0.07 0.10 0.38 -0.51 4.01 4.06 2gwpA3 GLY 19 HA3 0.13 0.09 0.47 -0.51 4.01 4.20 2gwpA3 THR 20 H 0.08 0.29 0.23 -0.55 8.28 8.33 2gwpA3 THR 20 HA 0.12 0.05 1.19 -0.75 4.39 5.00 2gwpA3 THR 20 HB 0.07 0.07 0.08 -0.04 4.32 4.50 2gwpA3 THR 20 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 2gwpA3 CYS 21 H 0.14 0.65 0.18 -0.55 8.50 8.92 2gwpA3 CYS 21 HA -0.01 0.20 0.81 -0.75 4.58 4.83 2gwpA3 CYS 21 HB2 0.08 -0.05 -0.10 -0.04 2.97 2.87 2gwpA3 CYS 21 HB3 -0.02 0.04 -0.06 -0.04 2.97 2.89 2gwpA3 GLY 22 H 0.11 0.22 0.19 -0.55 8.43 8.41 2gwpA3 GLY 22 HA2 -0.01 0.16 0.39 -0.51 4.01 4.04 2gwpA3 GLY 22 HA3 -0.11 0.06 0.34 -0.51 4.01 3.79 2gwpA3 ILE 23 H -0.01 0.19 0.10 -0.55 8.25 7.99 2gwpA3 ILE 23 HA 0.09 0.04 0.44 -0.75 4.18 3.99 2gwpA3 ILE 23 HB 0.09 0.05 0.07 -0.04 1.89 2.06 2gwpA3 ILE 23 HG12 -0.01 -0.04 0.15 -0.04 1.49 1.54 2gwpA3 ILE 23 HG13 0.13 0.01 0.15 -0.04 1.21 1.46 2gwpA3 ILE 23 HG23 0.03 0.02 0.06 -0.04 0.93 1.00 2gwpA3 ILE 23 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 2gwpA3 ARG 24 H 0.13 0.22 0.39 -0.55 8.46 8.65 2gwpA3 ARG 24 HA 0.07 0.06 0.36 -0.75 4.34 4.08 2gwpA3 ARG 24 HB2 0.08 0.32 0.25 -0.04 1.90 2.51 2gwpA3 ARG 24 HB3 -0.05 -0.08 0.31 -0.04 1.80 1.93 2gwpA3 ARG 24 HG2 0.02 0.02 0.06 -0.04 1.67 1.74 2gwpA3 ARG 24 HG3 0.06 -0.08 -0.18 -0.04 1.67 1.43 2gwpA3 ARG 24 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2gwpA3 ARG 24 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2gwpA3 PHE 25 H 0.30 0.52 -0.04 -0.55 8.34 8.56 2gwpA3 PHE 25 HA 0.03 0.24 0.90 -0.75 4.62 5.03 2gwpA3 PHE 25 HB2 0.03 -0.24 -0.07 -0.04 3.15 2.83 2gwpA3 PHE 25 HB3 0.04 0.02 -0.19 -0.04 3.06 2.89 2gwpA3 PHE 25 HD2 0.02 -0.05 -0.60 -0.04 7.28 6.61 2gwpA3 PHE 25 HE2 0.00 0.07 -0.07 -0.04 7.38 7.34 2gwpA3 PHE 25 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2gwpA3 LEU 26 H 0.12 0.90 0.24 -0.55 8.37 9.08 2gwpA3 LEU 26 HA 0.14 0.08 1.22 -0.75 4.35 5.04 2gwpA3 LEU 26 HB2 0.09 -0.00 -0.05 -0.04 1.64 1.64 2gwpA3 LEU 26 HB3 0.09 0.08 0.02 -0.04 1.64 1.79 2gwpA3 LEU 26 HG 0.09 0.03 -0.01 -0.04 1.64 1.70 2gwpA3 LEU 26 HD13 0.07 -0.03 -0.46 -0.04 0.93 0.47 2gwpA3 LEU 26 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2gwpA3 TYR 27 H 0.20 0.60 -0.01 -0.55 8.29 8.54 2gwpA3 TYR 27 HA 0.07 0.12 0.69 -0.75 4.56 4.69 2gwpA3 TYR 27 HB2 0.04 0.01 -0.25 -0.04 3.06 2.83 2gwpA3 TYR 27 HB3 0.03 -0.12 -0.10 -0.04 2.98 2.74 2gwpA3 TYR 27 HD2 0.03 -0.04 -0.26 -0.04 7.15 6.84 2gwpA3 TYR 27 HE2 0.00 0.01 -0.20 -0.04 6.85 6.62 2gwpA3 CYS 28 H -0.08 0.65 0.30 -0.55 8.50 8.82 2gwpA3 CYS 28 HA -0.24 0.17 1.03 -0.75 4.58 4.78 2gwpA3 CYS 28 HB2 -0.05 0.06 -0.07 -0.04 2.97 2.87 2gwpA3 CYS 28 HB3 -0.09 -0.04 -0.08 -0.04 2.97 2.73 2gwpA3 CYS 29 H -0.22 0.62 0.29 -0.55 8.50 8.64 2gwpA3 CYS 29 HA -0.45 0.15 0.85 -0.75 4.58 4.38 2gwpA3 CYS 29 HB2 -0.19 0.02 0.03 -0.04 2.97 2.79 2gwpA3 CYS 29 HB3 -0.19 0.09 -0.08 -0.04 2.97 2.75 2gwpA3 PRO 30 HA -0.05 -0.16 0.46 -0.51 4.44 4.18 2gwpA3 PRO 30 HB2 0.00 0.35 -0.11 -0.04 2.28 2.49 2gwpA3 PRO 30 HB3 0.05 -0.07 0.03 -0.04 2.02 1.99 2gwpA3 PRO 30 HG2 -0.07 -0.15 0.14 -0.04 2.03 1.91 2gwpA3 PRO 30 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2gwpA3 PRO 30 HD2 -0.36 0.18 0.19 -0.04 3.68 3.65 2gwpA3 PRO 30 HD3 -0.81 0.07 0.16 -0.04 3.65 3.03 2gwpA3 ARG 31 H -0.03 0.38 0.43 -0.55 8.46 8.70 2gwpA3 ARG 31 HA -0.03 0.11 0.68 -0.75 4.34 4.34 2gwpA3 ARG 31 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 2gwpA3 ARG 31 HB3 -0.02 0.00 0.11 -0.04 1.80 1.86 2gwpA3 ARG 31 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.63 2gwpA3 ARG 31 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.55 2gwpA3 ARG 31 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2gwpA3 ARG 31 HD3 -0.02 0.07 0.06 -0.04 3.22 3.29 2gwpA3 ARG 32 H -0.00 0.12 0.06 -0.55 8.46 8.08 2gwpA3 ARG 32 HA -0.00 0.11 0.29 -0.75 4.34 3.99 2gwpA3 ARG 32 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 2gwpA3 ARG 32 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 2gwpA3 ARG 32 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2gwpA3 ARG 32 HG3 0.00 0.03 0.14 -0.04 1.67 1.80 2gwpA3 ARG 32 HD2 0.01 0.00 0.08 -0.04 3.22 3.27 2gwpA3 ARG 32 HD3 0.01 -0.02 0.14 -0.04 3.22 3.32