============================================================================= 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 0.491 0.426 3.084 -99.200 -91.000 HIS 10 0.900 -5.891 -5.198 -4.025 -99.200 -91.000 PHE 25 1.000 2.533 -10.822 2.248 -99.200 -91.000 TYR 27 0.840 6.676 -1.503 -1.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA17 GLY 1 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.63 2gwpA17 GLY 1 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.59 2gwpA17 LEU 2 H -0.00 0.10 0.08 -0.55 8.37 8.00 2gwpA17 LEU 2 HA 0.00 0.04 0.58 -0.75 4.35 4.22 2gwpA17 LEU 2 HB2 0.00 0.14 0.10 -0.04 1.64 1.84 2gwpA17 LEU 2 HB3 0.01 -0.02 0.06 -0.04 1.64 1.66 2gwpA17 LEU 2 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 2gwpA17 LEU 2 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2gwpA17 LEU 2 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2gwpA17 LEU 3 H 0.01 0.05 0.17 -0.55 8.37 8.06 2gwpA17 LEU 3 HA -0.00 0.08 0.49 -0.75 4.35 4.16 2gwpA17 LEU 3 HB2 0.02 -0.05 0.11 -0.04 1.64 1.69 2gwpA17 LEU 3 HB3 0.03 0.08 0.06 -0.04 1.64 1.77 2gwpA17 LEU 3 HG 0.03 -0.02 0.05 -0.04 1.64 1.65 2gwpA17 LEU 3 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2gwpA17 LEU 3 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2gwpA17 CYS 4 H -0.06 0.07 0.16 -0.55 8.50 8.13 2gwpA17 CYS 4 HA -0.21 0.19 0.81 -0.75 4.58 4.62 2gwpA17 CYS 4 HB2 -0.44 -0.05 0.04 -0.04 2.97 2.49 2gwpA17 CYS 4 HB3 -1.53 -0.03 -0.15 -0.04 2.97 1.23 2gwpA17 TYR 5 H -0.45 0.84 0.43 -0.55 8.29 8.56 2gwpA17 TYR 5 HA 0.05 0.15 0.95 -0.75 4.56 4.96 2gwpA17 TYR 5 HB2 0.03 0.02 0.06 -0.04 3.06 3.13 2gwpA17 TYR 5 HB3 -0.02 0.04 -0.10 -0.04 2.98 2.86 2gwpA17 TYR 5 HD2 -0.01 0.16 -0.24 -0.04 7.15 7.03 2gwpA17 TYR 5 HE2 -0.01 -0.04 -0.19 -0.04 6.85 6.58 2gwpA17 CYS 6 H 0.29 0.15 0.16 -0.55 8.50 8.55 2gwpA17 CYS 6 HA 0.28 0.27 0.84 -0.75 4.58 5.21 2gwpA17 CYS 6 HB2 0.22 0.03 0.01 -0.04 2.97 3.19 2gwpA17 CYS 6 HB3 0.21 -0.01 0.09 -0.04 2.97 3.22 2gwpA17 ARG 7 H 0.19 0.62 0.28 -0.55 8.46 9.00 2gwpA17 ARG 7 HA 0.19 0.13 0.69 -0.75 4.34 4.59 2gwpA17 ARG 7 HB2 0.41 0.08 -0.40 -0.04 1.90 1.95 2gwpA17 ARG 7 HB3 0.13 -0.07 -0.16 -0.04 1.80 1.66 2gwpA17 ARG 7 HG2 0.07 -0.04 -0.29 -0.04 1.67 1.37 2gwpA17 ARG 7 HG3 0.14 0.04 -0.01 -0.04 1.67 1.80 2gwpA17 ARG 7 HD2 0.35 -0.05 -0.12 -0.04 3.22 3.36 2gwpA17 ARG 7 HD3 0.16 0.23 -0.08 -0.04 3.22 3.48 2gwpA17 LYS 8 H -0.09 0.20 0.06 -0.55 8.42 8.04 2gwpA17 LYS 8 HA -0.69 0.21 0.74 -0.75 4.32 3.82 2gwpA17 LYS 8 HB2 -1.25 -0.04 0.12 -0.04 1.87 0.66 2gwpA17 LYS 8 HB3 -0.32 -0.03 0.24 -0.04 1.79 1.64 2gwpA17 LYS 8 HG2 -0.35 0.02 0.14 -0.04 1.46 1.23 2gwpA17 LYS 8 HG3 -0.95 0.12 0.10 -0.04 1.46 0.68 2gwpA17 LYS 8 HD2 -0.15 -0.00 0.06 -0.04 1.69 1.57 2gwpA17 LYS 8 HD3 -0.20 -0.03 0.06 -0.04 1.68 1.47 2gwpA17 LYS 8 HE2 -0.06 -0.01 0.06 -0.04 2.99 2.93 2gwpA17 LYS 8 HE3 -0.13 -0.03 0.10 -0.04 2.99 2.89 2gwpA17 GLY 9 H -0.05 0.49 -0.18 -0.55 8.43 8.14 2gwpA17 GLY 9 HA2 0.03 0.08 0.36 -0.51 4.01 3.96 2gwpA17 GLY 9 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 2gwpA17 HIS 10 H 0.12 0.27 0.09 -0.55 8.41 8.35 2gwpA17 HIS 10 HA -0.00 0.10 0.63 -0.75 4.63 4.60 2gwpA17 HIS 10 HB2 0.00 -0.03 -0.10 -0.04 3.26 3.10 2gwpA17 HIS 10 HB3 0.01 0.09 0.01 -0.04 3.20 3.27 2gwpA17 HIS 10 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 2gwpA17 HIS 10 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2gwpA17 CYS 11 H -0.00 0.09 0.05 -0.55 8.50 8.08 2gwpA17 CYS 11 HA 0.10 0.06 0.30 -0.75 4.58 4.29 2gwpA17 CYS 11 HB2 0.03 0.10 -0.17 -0.04 2.97 2.89 2gwpA17 CYS 11 HB3 0.01 -0.06 -0.10 -0.04 2.97 2.78 2gwpA17 LYS 12 H 0.19 0.05 0.08 -0.55 8.42 8.19 2gwpA17 LYS 12 HA 0.07 0.20 0.57 -0.75 4.32 4.40 2gwpA17 LYS 12 HB2 0.07 -0.06 -0.02 -0.04 1.87 1.82 2gwpA17 LYS 12 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 2gwpA17 LYS 12 HG2 0.04 0.06 -0.02 -0.04 1.46 1.49 2gwpA17 LYS 12 HG3 0.12 -0.03 -0.01 -0.04 1.46 1.49 2gwpA17 LYS 12 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.62 2gwpA17 LYS 12 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.57 2gwpA17 LYS 12 HE2 -0.16 0.04 -0.04 -0.04 2.99 2.79 2gwpA17 LYS 12 HE3 -0.25 -0.00 -0.04 -0.04 2.99 2.66 2gwpA17 ARG 13 H 0.03 0.16 0.09 -0.55 8.46 8.20 2gwpA17 ARG 13 HA 0.03 0.08 0.44 -0.75 4.34 4.13 2gwpA17 ARG 13 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 2gwpA17 ARG 13 HB3 0.01 -0.00 0.23 -0.04 1.80 2.00 2gwpA17 ARG 13 HG2 0.01 0.03 -0.10 -0.04 1.67 1.58 2gwpA17 ARG 13 HG3 0.01 0.01 0.01 -0.04 1.67 1.67 2gwpA17 ARG 13 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 2gwpA17 ARG 13 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 2gwpA17 GLY 14 H 0.03 0.34 0.36 -0.55 8.43 8.62 2gwpA17 GLY 14 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 2gwpA17 GLY 14 HA3 0.02 0.12 0.70 -0.51 4.01 4.34 2gwpA17 ASP 15 H 0.04 0.47 0.05 -0.55 8.40 8.42 2gwpA17 ASP 15 HA 0.03 -0.03 0.64 -0.75 4.63 4.52 2gwpA17 ASP 15 HB2 0.07 -0.04 0.02 -0.04 2.71 2.71 2gwpA17 ASP 15 HB3 0.06 0.05 -0.10 -0.04 2.70 2.66 2gwpA17 ARG 16 H -0.02 0.57 0.25 -0.55 8.46 8.71 2gwpA17 ARG 16 HA -0.02 0.14 0.98 -0.75 4.34 4.69 2gwpA17 ARG 16 HB2 -0.03 0.06 0.12 -0.04 1.90 2.00 2gwpA17 ARG 16 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 2gwpA17 ARG 16 HG2 -0.00 -0.01 -0.26 -0.04 1.67 1.36 2gwpA17 ARG 16 HG3 -0.01 0.00 -0.03 -0.04 1.67 1.60 2gwpA17 ARG 16 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.19 2gwpA17 ARG 16 HD3 -0.00 0.16 0.12 -0.04 3.22 3.46 2gwpA17 VAL 17 H -0.04 0.16 0.15 -0.55 8.24 7.96 2gwpA17 VAL 17 HA -0.10 -0.00 0.58 -0.75 4.13 3.85 2gwpA17 VAL 17 HB -0.04 0.05 0.08 -0.04 2.12 2.16 2gwpA17 VAL 17 HG13 -0.09 0.00 0.02 -0.04 0.97 0.87 2gwpA17 VAL 17 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 2gwpA17 ARG 18 H -0.09 0.43 0.52 -0.55 8.46 8.77 2gwpA17 ARG 18 HA -0.03 0.21 1.00 -0.75 4.34 4.77 2gwpA17 ARG 18 HB2 -0.10 0.05 -0.05 -0.04 1.90 1.75 2gwpA17 ARG 18 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.72 2gwpA17 ARG 18 HG2 -0.13 0.01 -0.20 -0.04 1.67 1.31 2gwpA17 ARG 18 HG3 -0.16 -0.02 -0.15 -0.04 1.67 1.31 2gwpA17 ARG 18 HD2 -0.04 0.14 -0.04 -0.04 3.22 3.24 2gwpA17 ARG 18 HD3 -0.05 0.00 -0.08 -0.04 3.22 3.05 2gwpA17 GLY 19 H 0.01 0.44 0.40 -0.55 8.43 8.74 2gwpA17 GLY 19 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 2gwpA17 GLY 19 HA3 0.05 0.12 0.52 -0.51 4.01 4.19 2gwpA17 THR 20 H 0.01 0.19 0.19 -0.55 8.28 8.13 2gwpA17 THR 20 HA 0.03 0.08 1.01 -0.75 4.39 4.76 2gwpA17 THR 20 HB 0.01 0.06 0.06 -0.04 4.32 4.41 2gwpA17 THR 20 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2gwpA17 CYS 21 H 0.07 0.68 0.23 -0.55 8.50 8.93 2gwpA17 CYS 21 HA -0.20 0.19 0.69 -0.75 4.58 4.51 2gwpA17 CYS 21 HB2 0.13 0.06 -0.46 -0.04 2.97 2.66 2gwpA17 CYS 21 HB3 0.19 -0.12 -0.38 -0.04 2.97 2.62 2gwpA17 GLY 22 H 0.10 0.34 0.18 -0.55 8.43 8.51 2gwpA17 GLY 22 HA2 -0.04 0.14 0.35 -0.51 4.01 3.95 2gwpA17 GLY 22 HA3 -0.10 0.06 0.31 -0.51 4.01 3.77 2gwpA17 ILE 23 H -0.02 0.18 0.08 -0.55 8.25 7.95 2gwpA17 ILE 23 HA 0.07 0.03 0.46 -0.75 4.18 3.99 2gwpA17 ILE 23 HB 0.08 0.05 0.06 -0.04 1.89 2.04 2gwpA17 ILE 23 HG12 -0.04 -0.04 0.14 -0.04 1.49 1.51 2gwpA17 ILE 23 HG13 0.10 0.02 0.14 -0.04 1.21 1.43 2gwpA17 ILE 23 HG23 0.02 0.01 0.06 -0.04 0.93 0.97 2gwpA17 ILE 23 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2gwpA17 ARG 24 H 0.11 0.21 0.38 -0.55 8.46 8.60 2gwpA17 ARG 24 HA 0.06 0.02 0.33 -0.75 4.34 4.00 2gwpA17 ARG 24 HB2 0.07 -0.06 -0.12 -0.04 1.90 1.74 2gwpA17 ARG 24 HB3 0.10 0.24 0.24 -0.04 1.80 2.34 2gwpA17 ARG 24 HG2 -0.10 -0.00 0.18 -0.04 1.67 1.71 2gwpA17 ARG 24 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.69 2gwpA17 ARG 24 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 2gwpA17 ARG 24 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2gwpA17 PHE 25 H 0.24 0.47 -0.07 -0.55 8.34 8.43 2gwpA17 PHE 25 HA 0.03 0.22 0.88 -0.75 4.62 5.00 2gwpA17 PHE 25 HB2 0.00 -0.18 -0.19 -0.04 3.15 2.74 2gwpA17 PHE 25 HB3 0.03 0.01 -0.18 -0.04 3.06 2.88 2gwpA17 PHE 25 HD2 0.03 0.01 -0.60 -0.04 7.28 6.68 2gwpA17 PHE 25 HE2 0.02 0.03 -0.07 -0.04 7.38 7.33 2gwpA17 PHE 25 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 2gwpA17 LEU 26 H 0.07 0.78 0.35 -0.55 8.37 9.03 2gwpA17 LEU 26 HA 0.03 0.09 1.11 -0.75 4.35 4.83 2gwpA17 LEU 26 HB2 -0.06 0.06 0.01 -0.04 1.64 1.61 2gwpA17 LEU 26 HB3 -0.11 -0.02 0.01 -0.04 1.64 1.47 2gwpA17 LEU 26 HG -0.40 -0.01 0.08 -0.04 1.64 1.28 2gwpA17 LEU 26 HD13 -0.08 0.03 0.09 -0.04 0.93 0.92 2gwpA17 LEU 26 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.72 2gwpA17 TYR 27 H 0.05 0.76 0.33 -0.55 8.29 8.88 2gwpA17 TYR 27 HA -0.13 0.28 0.95 -0.75 4.56 4.89 2gwpA17 TYR 27 HB2 -0.04 -0.01 -0.65 -0.04 3.06 2.32 2gwpA17 TYR 27 HB3 -0.07 -0.11 -0.16 -0.04 2.98 2.60 2gwpA17 TYR 27 HD2 -0.04 -0.01 -0.24 -0.04 7.15 6.81 2gwpA17 TYR 27 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.58 2gwpA17 CYS 28 H -0.59 0.69 0.28 -0.55 8.50 8.33 2gwpA17 CYS 28 HA -0.27 0.14 1.07 -0.75 4.58 4.76 2gwpA17 CYS 28 HB2 -0.67 -0.01 -0.12 -0.04 2.97 2.13 2gwpA17 CYS 28 HB3 -0.21 0.07 -0.10 -0.04 2.97 2.69 2gwpA17 CYS 29 H -0.17 0.73 0.30 -0.55 8.50 8.80 2gwpA17 CYS 29 HA -0.11 0.24 0.96 -0.75 4.58 4.92 2gwpA17 CYS 29 HB2 -0.10 -0.02 0.05 -0.04 2.97 2.85 2gwpA17 CYS 29 HB3 -0.05 0.11 -0.13 -0.04 2.97 2.85 2gwpA17 PRO 30 HA 0.09 -0.10 0.47 -0.51 4.44 4.39 2gwpA17 PRO 30 HB2 0.04 0.01 -0.12 -0.04 2.28 2.16 2gwpA17 PRO 30 HB3 0.09 -0.03 0.04 -0.04 2.02 2.09 2gwpA17 PRO 30 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 2gwpA17 PRO 30 HG3 0.09 0.02 0.04 -0.04 2.03 2.14 2gwpA17 PRO 30 HD2 0.05 0.45 0.18 -0.04 3.68 4.32 2gwpA17 PRO 30 HD3 0.32 0.06 0.16 -0.04 3.65 4.16 2gwpA17 ARG 31 H 0.03 0.08 0.10 -0.55 8.46 8.12 2gwpA17 ARG 31 HA 0.01 0.12 0.54 -0.75 4.34 4.25 2gwpA17 ARG 31 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 2gwpA17 ARG 31 HB3 0.01 0.02 0.16 -0.04 1.80 1.96 2gwpA17 ARG 31 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 2gwpA17 ARG 31 HG3 0.00 0.19 -0.33 -0.04 1.67 1.49 2gwpA17 ARG 31 HD2 0.00 -0.02 0.10 -0.04 3.22 3.27 2gwpA17 ARG 31 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2gwpA17 ARG 32 H 0.01 -0.01 -0.09 -0.55 8.46 7.82 2gwpA17 ARG 32 HA 0.00 0.01 0.13 -0.75 4.34 3.73 2gwpA17 ARG 32 HB2 0.00 0.31 -0.20 -0.04 1.90 1.97 2gwpA17 ARG 32 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2gwpA17 ARG 32 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2gwpA17 ARG 32 HG3 0.01 -0.07 -0.35 -0.04 1.67 1.21 2gwpA17 ARG 32 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2gwpA17 ARG 32 HD3 0.00 0.07 -0.11 -0.04 3.22 3.14