============================================================================= 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 1.205 0.875 3.871 -99.200 -91.000 HIS 10 0.900 -6.006 -5.013 -4.414 -99.200 -91.000 PHE 25 1.000 1.888 -10.346 2.340 -99.200 -91.000 TYR 27 0.840 6.981 -0.988 -1.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA20 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2gwpA20 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.61 2gwpA20 LEU 2 H 0.00 0.06 0.08 -0.55 8.37 7.97 2gwpA20 LEU 2 HA 0.01 0.06 0.58 -0.75 4.35 4.25 2gwpA20 LEU 2 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 2gwpA20 LEU 2 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 2gwpA20 LEU 2 HG 0.01 0.20 -0.11 -0.04 1.64 1.69 2gwpA20 LEU 2 HD13 0.02 -0.04 0.09 -0.04 0.93 0.96 2gwpA20 LEU 2 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2gwpA20 LEU 3 H 0.02 0.10 0.20 -0.55 8.37 8.14 2gwpA20 LEU 3 HA 0.01 0.13 0.77 -0.75 4.35 4.51 2gwpA20 LEU 3 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 2gwpA20 LEU 3 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2gwpA20 LEU 3 HG 0.05 0.01 -0.16 -0.04 1.64 1.51 2gwpA20 LEU 3 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2gwpA20 LEU 3 HD23 0.03 -0.03 0.11 -0.04 0.89 0.96 2gwpA20 CYS 4 H -0.07 0.09 0.13 -0.55 8.50 8.10 2gwpA20 CYS 4 HA -0.24 0.16 0.71 -0.75 4.58 4.45 2gwpA20 CYS 4 HB2 -0.83 -0.05 -0.05 -0.04 2.97 2.00 2gwpA20 CYS 4 HB3 -0.94 0.02 -0.25 -0.04 2.97 1.76 2gwpA20 TYR 5 H -0.58 0.73 0.40 -0.55 8.29 8.30 2gwpA20 TYR 5 HA 0.03 0.16 0.98 -0.75 4.56 4.97 2gwpA20 TYR 5 HB2 0.03 -0.00 0.11 -0.04 3.06 3.16 2gwpA20 TYR 5 HB3 -0.02 0.04 -0.07 -0.04 2.98 2.89 2gwpA20 TYR 5 HD2 -0.01 0.23 -0.18 -0.04 7.15 7.15 2gwpA20 TYR 5 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2gwpA20 CYS 6 H 0.35 0.13 0.16 -0.55 8.50 8.59 2gwpA20 CYS 6 HA 0.33 0.13 0.57 -0.75 4.58 4.86 2gwpA20 CYS 6 HB2 0.27 0.03 0.03 -0.04 2.97 3.25 2gwpA20 CYS 6 HB3 0.25 0.01 0.07 -0.04 2.97 3.25 2gwpA20 ARG 7 H 0.22 0.51 0.25 -0.55 8.46 8.88 2gwpA20 ARG 7 HA 0.20 0.08 0.73 -0.75 4.34 4.59 2gwpA20 ARG 7 HB2 0.30 0.04 -0.31 -0.04 1.90 1.90 2gwpA20 ARG 7 HB3 0.06 -0.06 -0.11 -0.04 1.80 1.65 2gwpA20 ARG 7 HG2 0.06 0.22 -0.10 -0.04 1.67 1.81 2gwpA20 ARG 7 HG3 0.17 -0.05 0.08 -0.04 1.67 1.83 2gwpA20 ARG 7 HD2 0.39 -0.07 -0.04 -0.04 3.22 3.46 2gwpA20 ARG 7 HD3 0.10 -0.11 0.01 -0.04 3.22 3.17 2gwpA20 LYS 8 H -0.09 0.15 0.14 -0.55 8.42 8.06 2gwpA20 LYS 8 HA -0.78 0.12 0.71 -0.75 4.32 3.61 2gwpA20 LYS 8 HB2 -1.07 -0.03 0.10 -0.04 1.87 0.83 2gwpA20 LYS 8 HB3 -0.31 -0.01 0.13 -0.04 1.79 1.55 2gwpA20 LYS 8 HG2 -0.37 0.04 -0.05 -0.04 1.46 1.03 2gwpA20 LYS 8 HG3 -1.00 0.08 0.07 -0.04 1.46 0.57 2gwpA20 LYS 8 HD2 -0.17 -0.02 -0.02 -0.04 1.69 1.44 2gwpA20 LYS 8 HD3 -0.16 0.00 0.00 -0.04 1.68 1.48 2gwpA20 LYS 8 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2gwpA20 LYS 8 HE3 -0.16 -0.03 0.01 -0.04 2.99 2.77 2gwpA20 GLY 9 H -0.27 0.75 0.31 -0.55 8.43 8.67 2gwpA20 GLY 9 HA2 -0.16 -0.01 0.43 -0.51 4.01 3.76 2gwpA20 GLY 9 HA3 -0.11 0.10 0.60 -0.51 4.01 4.09 2gwpA20 HIS 10 H 0.02 0.61 -0.06 -0.55 8.41 8.44 2gwpA20 HIS 10 HA -0.02 0.00 0.33 -0.75 4.63 4.19 2gwpA20 HIS 10 HB2 -0.02 -0.05 -0.27 -0.04 3.26 2.88 2gwpA20 HIS 10 HB3 -0.02 0.09 -0.04 -0.04 3.20 3.19 2gwpA20 HIS 10 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2gwpA20 HIS 10 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 2gwpA20 CYS 11 H -0.03 0.06 0.01 -0.55 8.50 8.00 2gwpA20 CYS 11 HA -0.02 0.07 0.29 -0.75 4.58 4.16 2gwpA20 CYS 11 HB2 -0.08 0.09 -0.19 -0.04 2.97 2.76 2gwpA20 CYS 11 HB3 -0.09 -0.07 -0.12 -0.04 2.97 2.65 2gwpA20 LYS 12 H 0.04 0.05 0.05 -0.55 8.42 8.01 2gwpA20 LYS 12 HA 0.05 0.16 0.50 -0.75 4.32 4.27 2gwpA20 LYS 12 HB2 0.12 0.05 0.06 -0.04 1.87 2.07 2gwpA20 LYS 12 HB3 0.11 -0.05 -0.00 -0.04 1.79 1.81 2gwpA20 LYS 12 HG2 0.03 0.14 -0.12 -0.04 1.46 1.48 2gwpA20 LYS 12 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 2gwpA20 LYS 12 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2gwpA20 LYS 12 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2gwpA20 LYS 12 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2gwpA20 LYS 12 HE3 0.11 -0.09 -0.06 -0.04 2.99 2.92 2gwpA20 ARG 13 H 0.02 0.14 0.12 -0.55 8.46 8.19 2gwpA20 ARG 13 HA -0.00 0.06 0.42 -0.75 4.34 4.06 2gwpA20 ARG 13 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 2gwpA20 ARG 13 HB3 0.01 -0.01 0.19 -0.04 1.80 1.95 2gwpA20 ARG 13 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2gwpA20 ARG 13 HG3 -0.00 0.02 -0.15 -0.04 1.67 1.49 2gwpA20 ARG 13 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2gwpA20 ARG 13 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 2gwpA20 GLY 14 H -0.01 0.23 0.23 -0.55 8.43 8.34 2gwpA20 GLY 14 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 2gwpA20 GLY 14 HA3 0.00 0.09 0.84 -0.51 4.01 4.44 2gwpA20 ASP 15 H -0.01 0.56 -0.13 -0.55 8.40 8.28 2gwpA20 ASP 15 HA -0.03 0.05 0.59 -0.75 4.63 4.49 2gwpA20 ASP 15 HB2 -0.05 0.01 -0.06 -0.04 2.71 2.57 2gwpA20 ASP 15 HB3 -0.11 -0.06 -0.20 -0.04 2.70 2.29 2gwpA20 ARG 16 H -0.09 0.47 0.17 -0.55 8.46 8.45 2gwpA20 ARG 16 HA -0.07 0.07 0.80 -0.75 4.34 4.40 2gwpA20 ARG 16 HB2 -0.05 0.03 0.10 -0.04 1.90 1.93 2gwpA20 ARG 16 HB3 -0.05 0.05 0.04 -0.04 1.80 1.80 2gwpA20 ARG 16 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 2gwpA20 ARG 16 HG3 -0.04 0.04 -0.49 -0.04 1.67 1.14 2gwpA20 ARG 16 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 2gwpA20 ARG 16 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2gwpA20 VAL 17 H -0.08 0.13 0.10 -0.55 8.24 7.84 2gwpA20 VAL 17 HA -0.09 0.01 0.54 -0.75 4.13 3.84 2gwpA20 VAL 17 HB -0.08 -0.07 0.06 -0.04 2.12 2.00 2gwpA20 VAL 17 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.87 2gwpA20 VAL 17 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 2gwpA20 ARG 18 H -0.03 0.72 0.55 -0.55 8.46 9.15 2gwpA20 ARG 18 HA -0.00 0.19 0.94 -0.75 4.34 4.71 2gwpA20 ARG 18 HB2 0.03 0.02 0.02 -0.04 1.90 1.94 2gwpA20 ARG 18 HB3 0.07 -0.02 0.00 -0.04 1.80 1.80 2gwpA20 ARG 18 HG2 -0.09 0.02 -0.13 -0.04 1.67 1.43 2gwpA20 ARG 18 HG3 -0.06 -0.03 -0.08 -0.04 1.67 1.46 2gwpA20 ARG 18 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2gwpA20 ARG 18 HD3 -0.02 0.11 -0.02 -0.04 3.22 3.25 2gwpA20 GLY 19 H 0.08 0.38 0.37 -0.55 8.43 8.72 2gwpA20 GLY 19 HA2 0.05 0.10 0.39 -0.51 4.01 4.03 2gwpA20 GLY 19 HA3 0.07 0.10 0.43 -0.51 4.01 4.10 2gwpA20 THR 20 H 0.04 0.19 0.19 -0.55 8.28 8.16 2gwpA20 THR 20 HA 0.09 0.10 0.97 -0.75 4.39 4.79 2gwpA20 THR 20 HB 0.05 0.05 0.04 -0.04 4.32 4.42 2gwpA20 THR 20 HG23 0.05 0.01 0.00 -0.04 1.22 1.24 2gwpA20 CYS 21 H 0.12 0.70 0.29 -0.55 8.50 9.07 2gwpA20 CYS 21 HA -0.03 0.21 0.79 -0.75 4.58 4.79 2gwpA20 CYS 21 HB2 0.21 -0.01 -0.48 -0.04 2.97 2.64 2gwpA20 CYS 21 HB3 0.25 -0.11 -0.43 -0.04 2.97 2.64 2gwpA20 GLY 22 H 0.14 0.38 0.21 -0.55 8.43 8.62 2gwpA20 GLY 22 HA2 -0.01 0.14 0.37 -0.51 4.01 4.00 2gwpA20 GLY 22 HA3 -0.09 0.07 0.31 -0.51 4.01 3.78 2gwpA20 ILE 23 H -0.01 0.19 0.10 -0.55 8.25 7.98 2gwpA20 ILE 23 HA 0.08 0.04 0.49 -0.75 4.18 4.03 2gwpA20 ILE 23 HB 0.09 0.02 0.20 -0.04 1.89 2.16 2gwpA20 ILE 23 HG12 0.02 0.03 0.06 -0.04 1.49 1.55 2gwpA20 ILE 23 HG13 -0.01 -0.05 0.14 -0.04 1.21 1.26 2gwpA20 ILE 23 HG23 0.06 0.01 -0.01 -0.04 0.93 0.95 2gwpA20 ILE 23 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 2gwpA20 ARG 24 H 0.11 0.22 0.38 -0.55 8.46 8.61 2gwpA20 ARG 24 HA 0.03 0.06 0.36 -0.75 4.34 4.03 2gwpA20 ARG 24 HB2 0.04 -0.03 -0.08 -0.04 1.90 1.79 2gwpA20 ARG 24 HB3 0.07 0.23 0.23 -0.04 1.80 2.29 2gwpA20 ARG 24 HG2 -0.14 -0.12 0.26 -0.04 1.67 1.63 2gwpA20 ARG 24 HG3 -0.07 0.04 0.16 -0.04 1.67 1.76 2gwpA20 ARG 24 HD2 -0.07 -0.00 0.06 -0.04 3.22 3.17 2gwpA20 ARG 24 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 2gwpA20 PHE 25 H 0.26 0.51 -0.13 -0.55 8.34 8.43 2gwpA20 PHE 25 HA 0.04 0.22 0.87 -0.75 4.62 5.00 2gwpA20 PHE 25 HB2 0.03 -0.17 -0.19 -0.04 3.15 2.78 2gwpA20 PHE 25 HB3 0.06 0.01 -0.23 -0.04 3.06 2.86 2gwpA20 PHE 25 HD2 0.04 0.03 -0.57 -0.04 7.28 6.74 2gwpA20 PHE 25 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 2gwpA20 PHE 25 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2gwpA20 LEU 26 H 0.13 0.94 0.26 -0.55 8.37 9.15 2gwpA20 LEU 26 HA 0.13 0.02 1.17 -0.75 4.35 4.92 2gwpA20 LEU 26 HB2 0.10 0.01 -0.09 -0.04 1.64 1.62 2gwpA20 LEU 26 HB3 0.07 0.07 -0.01 -0.04 1.64 1.73 2gwpA20 LEU 26 HG 0.11 0.00 -0.08 -0.04 1.64 1.63 2gwpA20 LEU 26 HD13 0.11 -0.03 -0.40 -0.04 0.93 0.57 2gwpA20 LEU 26 HD23 0.19 -0.00 -0.05 -0.04 0.89 0.99 2gwpA20 TYR 27 H 0.16 0.75 0.18 -0.55 8.29 8.83 2gwpA20 TYR 27 HA -0.03 0.24 0.74 -0.75 4.56 4.74 2gwpA20 TYR 27 HB2 0.01 0.04 -0.38 -0.04 3.06 2.69 2gwpA20 TYR 27 HB3 -0.02 -0.12 -0.04 -0.04 2.98 2.76 2gwpA20 TYR 27 HD2 0.01 -0.05 -0.28 -0.04 7.15 6.79 2gwpA20 TYR 27 HE2 0.03 -0.03 -0.14 -0.04 6.85 6.66 2gwpA20 CYS 28 H -0.43 0.72 0.28 -0.55 8.50 8.52 2gwpA20 CYS 28 HA -0.22 0.15 0.97 -0.75 4.58 4.73 2gwpA20 CYS 28 HB2 -0.41 0.00 -0.18 -0.04 2.97 2.33 2gwpA20 CYS 28 HB3 -0.19 -0.02 -0.37 -0.04 2.97 2.35 2gwpA20 CYS 29 H -0.20 0.65 0.23 -0.55 8.50 8.64 2gwpA20 CYS 29 HA -0.20 0.20 0.98 -0.75 4.58 4.80 2gwpA20 CYS 29 HB2 -0.11 0.03 0.08 -0.04 2.97 2.92 2gwpA20 CYS 29 HB3 -0.07 0.10 -0.10 -0.04 2.97 2.86 2gwpA20 PRO 30 HA 0.02 -0.05 0.44 -0.51 4.44 4.33 2gwpA20 PRO 30 HB2 0.07 0.06 -0.06 -0.04 2.28 2.31 2gwpA20 PRO 30 HB3 0.19 -0.01 0.04 -0.04 2.02 2.20 2gwpA20 PRO 30 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 2gwpA20 PRO 30 HG3 0.25 0.04 0.07 -0.04 2.03 2.35 2gwpA20 PRO 30 HD2 0.04 0.20 0.24 -0.04 3.68 4.12 2gwpA20 PRO 30 HD3 0.11 0.13 0.19 -0.04 3.65 4.04 2gwpA20 ARG 31 H 0.01 0.12 -0.05 -0.55 8.46 7.98 2gwpA20 ARG 31 HA 0.00 0.12 0.58 -0.75 4.34 4.29 2gwpA20 ARG 31 HB2 -0.01 0.12 -0.00 -0.04 1.90 1.96 2gwpA20 ARG 31 HB3 -0.01 -0.04 0.19 -0.04 1.80 1.90 2gwpA20 ARG 31 HG2 -0.01 0.02 0.09 -0.04 1.67 1.73 2gwpA20 ARG 31 HG3 -0.02 0.03 -0.33 -0.04 1.67 1.31 2gwpA20 ARG 31 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2gwpA20 ARG 31 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2gwpA20 ARG 32 H 0.01 0.15 -0.06 -0.55 8.46 8.01 2gwpA20 ARG 32 HA 0.00 0.12 0.23 -0.75 4.34 3.94 2gwpA20 ARG 32 HB2 -0.00 0.10 -0.30 -0.04 1.90 1.66 2gwpA20 ARG 32 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2gwpA20 ARG 32 HG2 -0.00 0.19 0.20 -0.04 1.67 2.02 2gwpA20 ARG 32 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 2gwpA20 ARG 32 HD2 0.00 -0.01 0.08 -0.04 3.22 3.25 2gwpA20 ARG 32 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21