============================================================================= 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 0.980 0.687 3.849 -99.200 -91.000 HIS 10 0.900 -5.953 -4.930 -4.263 -99.200 -91.000 PHE 25 1.000 2.271 -10.299 2.404 -99.200 -91.000 TYR 27 0.840 6.694 -0.464 -1.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA11 GLY 1 HA2 0.00 -0.07 0.15 -0.51 4.01 3.59 2gwpA11 GLY 1 HA3 0.01 -0.14 0.19 -0.51 4.01 3.56 2gwpA11 LEU 2 H 0.01 0.15 0.10 -0.55 8.37 8.07 2gwpA11 LEU 2 HA -0.01 0.23 0.87 -0.75 4.35 4.70 2gwpA11 LEU 2 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 2gwpA11 LEU 2 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 2gwpA11 LEU 2 HG 0.00 -0.05 -0.40 -0.04 1.64 1.15 2gwpA11 LEU 2 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2gwpA11 LEU 2 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2gwpA11 LEU 3 H -0.01 0.35 0.18 -0.55 8.37 8.35 2gwpA11 LEU 3 HA 0.03 0.03 0.45 -0.75 4.35 4.10 2gwpA11 LEU 3 HB2 0.04 0.21 -0.07 -0.04 1.64 1.78 2gwpA11 LEU 3 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.51 2gwpA11 LEU 3 HG 0.16 -0.00 -0.06 -0.04 1.64 1.69 2gwpA11 LEU 3 HD13 0.07 0.03 0.13 -0.04 0.93 1.11 2gwpA11 LEU 3 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.88 2gwpA11 CYS 4 H 0.06 0.26 0.22 -0.55 8.50 8.50 2gwpA11 CYS 4 HA -0.24 0.18 0.95 -0.75 4.58 4.72 2gwpA11 CYS 4 HB2 0.04 -0.06 0.01 -0.04 2.97 2.92 2gwpA11 CYS 4 HB3 -0.35 0.01 0.02 -0.04 2.97 2.62 2gwpA11 TYR 5 H -0.46 0.83 0.40 -0.55 8.29 8.52 2gwpA11 TYR 5 HA 0.17 0.07 0.62 -0.75 4.56 4.68 2gwpA11 TYR 5 HB2 0.07 0.04 0.08 -0.04 3.06 3.21 2gwpA11 TYR 5 HB3 0.04 0.10 -0.16 -0.04 2.98 2.92 2gwpA11 TYR 5 HD2 0.03 0.06 -0.47 -0.04 7.15 6.73 2gwpA11 TYR 5 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.68 2gwpA11 CYS 6 H 0.35 0.17 0.17 -0.55 8.50 8.63 2gwpA11 CYS 6 HA 0.34 0.19 0.80 -0.75 4.58 5.16 2gwpA11 CYS 6 HB2 0.21 0.02 -0.03 -0.04 2.97 3.13 2gwpA11 CYS 6 HB3 0.21 0.01 0.10 -0.04 2.97 3.25 2gwpA11 ARG 7 H 0.25 0.62 0.26 -0.55 8.46 9.04 2gwpA11 ARG 7 HA 0.20 0.08 0.67 -0.75 4.34 4.54 2gwpA11 ARG 7 HB2 0.42 0.01 -0.36 -0.04 1.90 1.92 2gwpA11 ARG 7 HB3 0.21 0.05 -0.10 -0.04 1.80 1.92 2gwpA11 ARG 7 HG2 0.00 0.17 0.04 -0.04 1.67 1.85 2gwpA11 ARG 7 HG3 0.06 -0.03 0.11 -0.04 1.67 1.77 2gwpA11 ARG 7 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2gwpA11 ARG 7 HD3 0.10 -0.05 -0.06 -0.04 3.22 3.16 2gwpA11 LYS 8 H -0.33 0.13 0.14 -0.55 8.42 7.81 2gwpA11 LYS 8 HA -0.58 0.16 0.79 -0.75 4.32 3.93 2gwpA11 LYS 8 HB2 -0.63 0.09 0.09 -0.04 1.87 1.38 2gwpA11 LYS 8 HB3 -2.33 -0.05 0.03 -0.04 1.79 -0.59 2gwpA11 LYS 8 HG2 -0.34 -0.06 0.13 -0.04 1.46 1.14 2gwpA11 LYS 8 HG3 -0.25 0.02 -0.06 -0.04 1.46 1.13 2gwpA11 LYS 8 HD2 -0.23 -0.01 0.01 -0.04 1.69 1.42 2gwpA11 LYS 8 HD3 -0.12 -0.01 0.01 -0.04 1.68 1.53 2gwpA11 LYS 8 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2gwpA11 LYS 8 HE3 -0.25 0.05 0.01 -0.04 2.99 2.76 2gwpA11 GLY 9 H -0.18 0.64 0.30 -0.55 8.43 8.64 2gwpA11 GLY 9 HA2 -0.14 -0.02 0.43 -0.51 4.01 3.78 2gwpA11 GLY 9 HA3 -0.09 0.13 0.76 -0.51 4.01 4.31 2gwpA11 HIS 10 H 0.05 0.47 0.01 -0.55 8.41 8.39 2gwpA11 HIS 10 HA -0.01 0.02 0.34 -0.75 4.63 4.23 2gwpA11 HIS 10 HB2 -0.01 -0.05 -0.30 -0.04 3.26 2.86 2gwpA11 HIS 10 HB3 -0.01 0.07 -0.02 -0.04 3.20 3.21 2gwpA11 HIS 10 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2gwpA11 HIS 10 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 2gwpA11 CYS 11 H -0.04 0.07 0.02 -0.55 8.50 8.00 2gwpA11 CYS 11 HA 0.01 0.09 0.31 -0.75 4.58 4.24 2gwpA11 CYS 11 HB2 -0.09 0.05 -0.16 -0.04 2.97 2.73 2gwpA11 CYS 11 HB3 -0.09 -0.07 -0.07 -0.04 2.97 2.70 2gwpA11 LYS 12 H 0.05 0.06 0.05 -0.55 8.42 8.02 2gwpA11 LYS 12 HA 0.06 0.17 0.56 -0.75 4.32 4.35 2gwpA11 LYS 12 HB2 0.17 0.05 0.02 -0.04 1.87 2.07 2gwpA11 LYS 12 HB3 0.11 -0.07 -0.02 -0.04 1.79 1.77 2gwpA11 LYS 12 HG2 0.04 0.12 -0.17 -0.04 1.46 1.40 2gwpA11 LYS 12 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 2gwpA11 LYS 12 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 2gwpA11 LYS 12 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.59 2gwpA11 LYS 12 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2gwpA11 LYS 12 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2gwpA11 ARG 13 H 0.02 0.16 0.10 -0.55 8.46 8.19 2gwpA11 ARG 13 HA -0.00 0.03 0.38 -0.75 4.34 3.99 2gwpA11 ARG 13 HB2 0.01 0.03 0.13 -0.04 1.90 2.02 2gwpA11 ARG 13 HB3 0.01 -0.00 0.18 -0.04 1.80 1.95 2gwpA11 ARG 13 HG2 -0.00 0.03 -0.18 -0.04 1.67 1.48 2gwpA11 ARG 13 HG3 -0.00 0.00 0.00 -0.04 1.67 1.63 2gwpA11 ARG 13 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2gwpA11 ARG 13 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2gwpA11 GLY 14 H -0.02 0.18 0.27 -0.55 8.43 8.32 2gwpA11 GLY 14 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 2gwpA11 GLY 14 HA3 -0.00 0.18 0.88 -0.51 4.01 4.55 2gwpA11 ASP 15 H -0.02 0.64 0.03 -0.55 8.40 8.50 2gwpA11 ASP 15 HA -0.04 -0.03 0.62 -0.75 4.63 4.42 2gwpA11 ASP 15 HB2 -0.06 0.00 0.01 -0.04 2.71 2.63 2gwpA11 ASP 15 HB3 -0.13 -0.07 -0.11 -0.04 2.70 2.35 2gwpA11 ARG 16 H -0.12 0.43 0.19 -0.55 8.46 8.41 2gwpA11 ARG 16 HA -0.08 0.15 1.01 -0.75 4.34 4.66 2gwpA11 ARG 16 HB2 -0.06 0.03 -0.02 -0.04 1.90 1.81 2gwpA11 ARG 16 HB3 -0.09 0.07 0.16 -0.04 1.80 1.91 2gwpA11 ARG 16 HG2 -0.07 0.11 -0.14 -0.04 1.67 1.53 2gwpA11 ARG 16 HG3 -0.06 -0.06 0.10 -0.04 1.67 1.62 2gwpA11 ARG 16 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.14 2gwpA11 ARG 16 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 2gwpA11 VAL 17 H -0.09 0.16 0.14 -0.55 8.24 7.91 2gwpA11 VAL 17 HA -0.11 0.02 0.61 -0.75 4.13 3.89 2gwpA11 VAL 17 HB -0.06 0.04 0.05 -0.04 2.12 2.12 2gwpA11 VAL 17 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.85 2gwpA11 VAL 17 HG23 -0.13 -0.01 0.03 -0.04 0.95 0.81 2gwpA11 ARG 18 H -0.08 0.61 0.52 -0.55 8.46 8.96 2gwpA11 ARG 18 HA -0.03 0.18 0.89 -0.75 4.34 4.62 2gwpA11 ARG 18 HB2 -0.11 0.05 -0.12 -0.04 1.90 1.69 2gwpA11 ARG 18 HB3 0.13 -0.03 -0.07 -0.04 1.80 1.78 2gwpA11 ARG 18 HG2 -0.24 0.01 -0.23 -0.04 1.67 1.18 2gwpA11 ARG 18 HG3 -0.37 -0.02 -0.19 -0.04 1.67 1.04 2gwpA11 ARG 18 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2gwpA11 ARG 18 HD3 -0.06 0.08 -0.07 -0.04 3.22 3.14 2gwpA11 GLY 19 H 0.06 0.44 0.36 -0.55 8.43 8.75 2gwpA11 GLY 19 HA2 0.05 0.06 0.31 -0.51 4.01 3.91 2gwpA11 GLY 19 HA3 0.08 0.12 0.56 -0.51 4.01 4.26 2gwpA11 THR 20 H 0.06 0.19 0.20 -0.55 8.28 8.17 2gwpA11 THR 20 HA 0.10 0.12 0.94 -0.75 4.39 4.80 2gwpA11 THR 20 HB 0.06 0.04 0.06 -0.04 4.32 4.44 2gwpA11 THR 20 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 2gwpA11 CYS 21 H 0.12 0.71 0.36 -0.55 8.50 9.15 2gwpA11 CYS 21 HA 0.01 0.23 0.87 -0.75 4.58 4.93 2gwpA11 CYS 21 HB2 0.18 -0.02 -0.48 -0.04 2.97 2.60 2gwpA11 CYS 21 HB3 0.23 -0.11 -0.48 -0.04 2.97 2.57 2gwpA11 GLY 22 H 0.15 0.38 0.22 -0.55 8.43 8.64 2gwpA11 GLY 22 HA2 -0.00 0.16 0.42 -0.51 4.01 4.08 2gwpA11 GLY 22 HA3 -0.09 0.05 0.32 -0.51 4.01 3.79 2gwpA11 ILE 23 H -0.02 0.20 0.09 -0.55 8.25 7.97 2gwpA11 ILE 23 HA 0.08 0.06 0.46 -0.75 4.18 4.04 2gwpA11 ILE 23 HB 0.09 0.06 0.10 -0.04 1.89 2.09 2gwpA11 ILE 23 HG12 -0.06 -0.04 0.14 -0.04 1.49 1.49 2gwpA11 ILE 23 HG13 0.13 0.01 0.14 -0.04 1.21 1.45 2gwpA11 ILE 23 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 2gwpA11 ILE 23 HD13 0.02 0.02 0.04 -0.04 0.88 0.92 2gwpA11 ARG 24 H 0.12 0.31 0.46 -0.55 8.46 8.80 2gwpA11 ARG 24 HA 0.05 0.05 0.36 -0.75 4.34 4.05 2gwpA11 ARG 24 HB2 0.10 0.31 0.09 -0.04 1.90 2.35 2gwpA11 ARG 24 HB3 -0.05 -0.09 0.32 -0.04 1.80 1.94 2gwpA11 ARG 24 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2gwpA11 ARG 24 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 2gwpA11 ARG 24 HD2 0.07 -0.02 -0.33 -0.04 3.22 2.90 2gwpA11 ARG 24 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2gwpA11 PHE 25 H 0.31 0.43 -0.27 -0.55 8.34 8.25 2gwpA11 PHE 25 HA 0.05 0.25 0.82 -0.75 4.62 4.98 2gwpA11 PHE 25 HB2 0.04 -0.18 -0.19 -0.04 3.15 2.77 2gwpA11 PHE 25 HB3 0.07 0.04 -0.31 -0.04 3.06 2.82 2gwpA11 PHE 25 HD2 0.04 0.00 -0.60 -0.04 7.28 6.68 2gwpA11 PHE 25 HE2 0.02 0.07 -0.06 -0.04 7.38 7.38 2gwpA11 PHE 25 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2gwpA11 LEU 26 H 0.15 0.90 0.23 -0.55 8.37 9.10 2gwpA11 LEU 26 HA 0.15 -0.01 1.15 -0.75 4.35 4.89 2gwpA11 LEU 26 HB2 0.12 -0.00 -0.07 -0.04 1.64 1.65 2gwpA11 LEU 26 HB3 0.09 0.13 0.04 -0.04 1.64 1.86 2gwpA11 LEU 26 HG 0.12 -0.02 -0.11 -0.04 1.64 1.59 2gwpA11 LEU 26 HD13 0.11 -0.01 -0.34 -0.04 0.93 0.65 2gwpA11 LEU 26 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.99 2gwpA11 TYR 27 H 0.18 0.65 0.09 -0.55 8.29 8.66 2gwpA11 TYR 27 HA 0.00 0.16 0.80 -0.75 4.56 4.77 2gwpA11 TYR 27 HB2 0.02 0.05 -0.23 -0.04 3.06 2.85 2gwpA11 TYR 27 HB3 -0.01 -0.10 -0.05 -0.04 2.98 2.78 2gwpA11 TYR 27 HD2 0.00 -0.03 -0.23 -0.04 7.15 6.85 2gwpA11 TYR 27 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 2gwpA11 CYS 28 H -0.37 0.69 0.38 -0.55 8.50 8.66 2gwpA11 CYS 28 HA -0.30 0.14 1.04 -0.75 4.58 4.71 2gwpA11 CYS 28 HB2 -0.54 0.02 -0.04 -0.04 2.97 2.37 2gwpA11 CYS 28 HB3 -0.26 -0.02 -0.03 -0.04 2.97 2.61 2gwpA11 CYS 29 H -0.28 0.60 0.31 -0.55 8.50 8.58 2gwpA11 CYS 29 HA -0.31 0.10 0.92 -0.75 4.58 4.54 2gwpA11 CYS 29 HB2 -0.17 -0.05 0.13 -0.04 2.97 2.85 2gwpA11 CYS 29 HB3 -0.14 0.31 0.20 -0.04 2.97 3.31 2gwpA11 PRO 30 HA -0.03 -0.07 0.52 -0.51 4.44 4.35 2gwpA11 PRO 30 HB2 0.04 0.07 -0.14 -0.04 2.28 2.21 2gwpA11 PRO 30 HB3 0.07 0.00 -0.02 -0.04 2.02 2.02 2gwpA11 PRO 30 HG2 0.19 0.06 -0.09 -0.04 2.03 2.15 2gwpA11 PRO 30 HG3 0.30 -0.02 -0.07 -0.04 2.03 2.20 2gwpA11 PRO 30 HD2 -0.01 0.20 -0.12 -0.04 3.68 3.71 2gwpA11 PRO 30 HD3 -0.21 0.06 -0.04 -0.04 3.65 3.42 2gwpA11 ARG 31 H -0.02 0.14 0.20 -0.55 8.46 8.22 2gwpA11 ARG 31 HA -0.02 0.27 0.66 -0.75 4.34 4.49 2gwpA11 ARG 31 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 2gwpA11 ARG 31 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 2gwpA11 ARG 31 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 2gwpA11 ARG 31 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 2gwpA11 ARG 31 HD2 -0.01 0.24 0.23 -0.04 3.22 3.63 2gwpA11 ARG 31 HD3 -0.02 -0.06 0.07 -0.04 3.22 3.17 2gwpA11 ARG 32 H -0.00 -0.09 -0.15 -0.55 8.46 7.66 2gwpA11 ARG 32 HA 0.00 0.09 0.18 -0.75 4.34 3.86 2gwpA11 ARG 32 HB2 0.01 -0.06 -0.03 -0.04 1.90 1.78 2gwpA11 ARG 32 HB3 0.01 0.02 0.00 -0.04 1.80 1.79 2gwpA11 ARG 32 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2gwpA11 ARG 32 HG3 0.00 0.03 -0.01 -0.04 1.67 1.66 2gwpA11 ARG 32 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 2gwpA11 ARG 32 HD3 -0.00 -0.10 -0.00 -0.04 3.22 3.07