============================================================================= 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 1.592 1.491 4.127 -99.200 -91.000 HIS 10 0.900 -5.791 -2.777 -3.836 -99.200 -91.000 PHE 25 1.000 2.178 -10.372 2.277 -99.200 -91.000 TYR 27 0.840 6.719 -0.240 -2.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA4 GLY 1 HA2 -0.04 0.10 0.19 -0.51 4.01 3.75 2gwpA4 GLY 1 HA3 -0.03 -0.08 0.17 -0.51 4.01 3.55 2gwpA4 LEU 2 H 0.00 0.30 0.09 -0.55 8.37 8.22 2gwpA4 LEU 2 HA 0.01 0.05 0.45 -0.75 4.35 4.11 2gwpA4 LEU 2 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 2gwpA4 LEU 2 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2gwpA4 LEU 2 HG 0.02 -0.04 0.03 -0.04 1.64 1.61 2gwpA4 LEU 2 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2gwpA4 LEU 2 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2gwpA4 LEU 3 H 0.02 0.17 -0.10 -0.55 8.37 7.91 2gwpA4 LEU 3 HA 0.03 0.09 0.57 -0.75 4.35 4.28 2gwpA4 LEU 3 HB2 0.05 0.09 -0.18 -0.04 1.64 1.56 2gwpA4 LEU 3 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.58 2gwpA4 LEU 3 HG 0.12 0.27 -0.11 -0.04 1.64 1.87 2gwpA4 LEU 3 HD13 0.06 0.00 0.12 -0.04 0.93 1.07 2gwpA4 LEU 3 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2gwpA4 CYS 4 H 0.03 0.11 0.14 -0.55 8.50 8.24 2gwpA4 CYS 4 HA -0.27 0.10 0.85 -0.75 4.58 4.52 2gwpA4 CYS 4 HB2 0.12 -0.06 0.07 -0.04 2.97 3.07 2gwpA4 CYS 4 HB3 -0.29 0.17 0.13 -0.04 2.97 2.93 2gwpA4 TYR 5 H -0.39 0.65 0.38 -0.55 8.29 8.38 2gwpA4 TYR 5 HA 0.15 0.08 0.62 -0.75 4.56 4.66 2gwpA4 TYR 5 HB2 0.06 0.01 0.09 -0.04 3.06 3.19 2gwpA4 TYR 5 HB3 0.05 0.13 -0.14 -0.04 2.98 2.98 2gwpA4 TYR 5 HD2 0.03 0.08 -0.40 -0.04 7.15 6.82 2gwpA4 TYR 5 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 2gwpA4 CYS 6 H 0.28 0.15 0.17 -0.55 8.50 8.55 2gwpA4 CYS 6 HA 0.28 0.19 0.78 -0.75 4.58 5.08 2gwpA4 CYS 6 HB2 0.15 0.02 -0.02 -0.04 2.97 3.08 2gwpA4 CYS 6 HB3 0.16 0.01 0.07 -0.04 2.97 3.16 2gwpA4 ARG 7 H 0.23 0.55 0.23 -0.55 8.46 8.91 2gwpA4 ARG 7 HA 0.16 0.08 0.68 -0.75 4.34 4.51 2gwpA4 ARG 7 HB2 0.23 0.03 -0.27 -0.04 1.90 1.85 2gwpA4 ARG 7 HB3 0.11 -0.02 -0.13 -0.04 1.80 1.72 2gwpA4 ARG 7 HG2 0.02 0.21 -0.11 -0.04 1.67 1.74 2gwpA4 ARG 7 HG3 0.03 -0.06 0.10 -0.04 1.67 1.69 2gwpA4 ARG 7 HD2 0.09 -0.09 -0.05 -0.04 3.22 3.13 2gwpA4 ARG 7 HD3 0.07 0.19 -0.01 -0.04 3.22 3.42 2gwpA4 LYS 8 H -0.10 0.15 0.13 -0.55 8.42 8.05 2gwpA4 LYS 8 HA -0.55 0.09 0.70 -0.75 4.32 3.81 2gwpA4 LYS 8 HB2 -1.37 -0.05 0.07 -0.04 1.87 0.47 2gwpA4 LYS 8 HB3 -0.38 -0.00 0.10 -0.04 1.79 1.47 2gwpA4 LYS 8 HG2 -0.36 0.01 -0.05 -0.04 1.46 1.03 2gwpA4 LYS 8 HG3 -0.96 0.11 -0.05 -0.04 1.46 0.52 2gwpA4 LYS 8 HD2 -0.59 -0.04 -0.02 -0.04 1.69 1.00 2gwpA4 LYS 8 HD3 -0.24 -0.03 -0.01 -0.04 1.68 1.36 2gwpA4 LYS 8 HE2 -0.13 -0.02 0.01 -0.04 2.99 2.82 2gwpA4 LYS 8 HE3 -0.14 0.15 0.04 -0.04 2.99 3.01 2gwpA4 GLY 9 H -0.16 0.84 0.37 -0.55 8.43 8.93 2gwpA4 GLY 9 HA2 -0.03 -0.02 0.45 -0.51 4.01 3.90 2gwpA4 GLY 9 HA3 -0.03 0.13 0.69 -0.51 4.01 4.28 2gwpA4 HIS 10 H 0.04 0.51 -0.27 -0.55 8.41 8.15 2gwpA4 HIS 10 HA 0.01 -0.02 0.30 -0.75 4.63 4.16 2gwpA4 HIS 10 HB2 -0.01 0.20 -0.21 -0.04 3.26 3.20 2gwpA4 HIS 10 HB3 -0.00 0.06 -0.17 -0.04 3.20 3.04 2gwpA4 HIS 10 HD2 -0.00 0.10 -0.11 -0.04 6.97 6.91 2gwpA4 HIS 10 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2gwpA4 CYS 11 H -0.96 0.07 0.02 -0.55 8.50 7.08 2gwpA4 CYS 11 HA -0.06 0.08 0.33 -0.75 4.58 4.17 2gwpA4 CYS 11 HB2 -0.31 0.09 -0.16 -0.04 2.97 2.55 2gwpA4 CYS 11 HB3 -0.16 -0.10 -0.04 -0.04 2.97 2.64 2gwpA4 LYS 12 H 0.03 0.05 0.08 -0.55 8.42 8.02 2gwpA4 LYS 12 HA 0.04 0.17 0.42 -0.75 4.32 4.21 2gwpA4 LYS 12 HB2 0.07 -0.08 0.01 -0.04 1.87 1.83 2gwpA4 LYS 12 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 2gwpA4 LYS 12 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2gwpA4 LYS 12 HG3 0.16 -0.01 0.01 -0.04 1.46 1.58 2gwpA4 LYS 12 HD2 0.11 -0.01 -0.04 -0.04 1.69 1.70 2gwpA4 LYS 12 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 2gwpA4 LYS 12 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2gwpA4 LYS 12 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2gwpA4 ARG 13 H 0.03 0.17 0.08 -0.55 8.46 8.19 2gwpA4 ARG 13 HA 0.04 0.12 0.46 -0.75 4.34 4.21 2gwpA4 ARG 13 HB2 0.03 0.02 0.12 -0.04 1.90 2.04 2gwpA4 ARG 13 HB3 0.02 -0.01 0.22 -0.04 1.80 1.99 2gwpA4 ARG 13 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 2gwpA4 ARG 13 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 2gwpA4 ARG 13 HD2 0.02 -0.00 0.03 -0.04 3.22 3.22 2gwpA4 ARG 13 HD3 0.01 -0.01 0.05 -0.04 3.22 3.24 2gwpA4 GLY 14 H 0.01 0.51 0.30 -0.55 8.43 8.71 2gwpA4 GLY 14 HA2 0.00 0.05 0.33 -0.51 4.01 3.87 2gwpA4 GLY 14 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 2gwpA4 ASP 15 H -0.01 0.28 0.00 -0.55 8.40 8.13 2gwpA4 ASP 15 HA -0.05 -0.08 0.62 -0.75 4.63 4.36 2gwpA4 ASP 15 HB2 -0.06 -0.01 0.08 -0.04 2.71 2.68 2gwpA4 ASP 15 HB3 -0.14 -0.03 0.02 -0.04 2.70 2.51 2gwpA4 ARG 16 H -0.14 0.38 0.23 -0.55 8.46 8.37 2gwpA4 ARG 16 HA -0.08 0.12 0.88 -0.75 4.34 4.51 2gwpA4 ARG 16 HB2 -0.06 0.05 -0.09 -0.04 1.90 1.75 2gwpA4 ARG 16 HB3 -0.11 0.07 0.09 -0.04 1.80 1.81 2gwpA4 ARG 16 HG2 -0.08 0.16 -0.18 -0.04 1.67 1.53 2gwpA4 ARG 16 HG3 -0.05 -0.05 0.09 -0.04 1.67 1.62 2gwpA4 ARG 16 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2gwpA4 ARG 16 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.06 2gwpA4 VAL 17 H -0.08 0.16 0.15 -0.55 8.24 7.92 2gwpA4 VAL 17 HA -0.15 0.04 0.63 -0.75 4.13 3.89 2gwpA4 VAL 17 HB -0.02 0.04 0.06 -0.04 2.12 2.15 2gwpA4 VAL 17 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.91 2gwpA4 VAL 17 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.86 2gwpA4 ARG 18 H -0.15 0.64 0.52 -0.55 8.46 8.92 2gwpA4 ARG 18 HA -0.08 0.18 0.91 -0.75 4.34 4.59 2gwpA4 ARG 18 HB2 -0.59 0.05 -0.18 -0.04 1.90 1.14 2gwpA4 ARG 18 HB3 -0.09 -0.03 -0.11 -0.04 1.80 1.53 2gwpA4 ARG 18 HG2 -0.28 0.02 -0.25 -0.04 1.67 1.12 2gwpA4 ARG 18 HG3 -0.52 -0.02 -0.19 -0.04 1.67 0.90 2gwpA4 ARG 18 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2gwpA4 ARG 18 HD3 -0.08 0.05 0.03 -0.04 3.22 3.18 2gwpA4 GLY 19 H 0.02 0.44 0.36 -0.55 8.43 8.72 2gwpA4 GLY 19 HA2 0.06 0.07 0.34 -0.51 4.01 3.97 2gwpA4 GLY 19 HA3 0.11 0.10 0.51 -0.51 4.01 4.22 2gwpA4 THR 20 H 0.08 0.18 0.20 -0.55 8.28 8.19 2gwpA4 THR 20 HA 0.10 0.13 0.92 -0.75 4.39 4.79 2gwpA4 THR 20 HB 0.06 0.03 0.05 -0.04 4.32 4.43 2gwpA4 THR 20 HG23 0.06 0.01 0.02 -0.04 1.22 1.26 2gwpA4 CYS 21 H 0.12 0.62 0.35 -0.55 8.50 9.04 2gwpA4 CYS 21 HA 0.02 0.23 0.87 -0.75 4.58 4.94 2gwpA4 CYS 21 HB2 0.17 -0.01 -0.54 -0.04 2.97 2.55 2gwpA4 CYS 21 HB3 0.23 -0.12 -0.56 -0.04 2.97 2.48 2gwpA4 GLY 22 H 0.17 0.36 0.24 -0.55 8.43 8.65 2gwpA4 GLY 22 HA2 0.01 0.17 0.42 -0.51 4.01 4.10 2gwpA4 GLY 22 HA3 -0.09 0.06 0.33 -0.51 4.01 3.80 2gwpA4 ILE 23 H 0.04 0.20 0.09 -0.55 8.25 8.04 2gwpA4 ILE 23 HA 0.12 0.07 0.46 -0.75 4.18 4.07 2gwpA4 ILE 23 HB 0.12 0.06 0.10 -0.04 1.89 2.13 2gwpA4 ILE 23 HG12 0.41 -0.01 0.14 -0.04 1.49 2.00 2gwpA4 ILE 23 HG13 0.14 0.05 0.08 -0.04 1.21 1.44 2gwpA4 ILE 23 HG23 0.05 0.01 0.06 -0.04 0.93 1.01 2gwpA4 ILE 23 HD13 -0.07 -0.02 0.09 -0.04 0.88 0.84 2gwpA4 ARG 24 H 0.14 0.34 0.49 -0.55 8.46 8.88 2gwpA4 ARG 24 HA 0.06 0.06 0.35 -0.75 4.34 4.06 2gwpA4 ARG 24 HB2 0.03 -0.03 -0.11 -0.04 1.90 1.76 2gwpA4 ARG 24 HB3 -0.04 0.19 0.31 -0.04 1.80 2.22 2gwpA4 ARG 24 HG2 -0.07 -0.16 0.29 -0.04 1.67 1.68 2gwpA4 ARG 24 HG3 -0.00 0.04 0.14 -0.04 1.67 1.80 2gwpA4 ARG 24 HD2 -0.05 0.01 0.06 -0.04 3.22 3.20 2gwpA4 ARG 24 HD3 -0.03 0.01 0.07 -0.04 3.22 3.23 2gwpA4 PHE 25 H 0.31 0.43 -0.26 -0.55 8.34 8.26 2gwpA4 PHE 25 HA 0.05 0.23 0.86 -0.75 4.62 5.00 2gwpA4 PHE 25 HB2 0.04 -0.19 -0.16 -0.04 3.15 2.80 2gwpA4 PHE 25 HB3 0.05 0.04 -0.28 -0.04 3.06 2.84 2gwpA4 PHE 25 HD2 0.03 -0.08 -0.57 -0.04 7.28 6.63 2gwpA4 PHE 25 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 2gwpA4 PHE 25 HZ 0.01 0.02 -0.05 -0.04 7.32 7.27 2gwpA4 LEU 26 H 0.14 0.89 0.23 -0.55 8.37 9.08 2gwpA4 LEU 26 HA 0.13 0.07 1.14 -0.75 4.35 4.93 2gwpA4 LEU 26 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.58 2gwpA4 LEU 26 HB3 0.03 0.10 -0.00 -0.04 1.64 1.73 2gwpA4 LEU 26 HG 0.09 0.00 -0.11 -0.04 1.64 1.59 2gwpA4 LEU 26 HD13 0.09 -0.03 -0.44 -0.04 0.93 0.51 2gwpA4 LEU 26 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.95 2gwpA4 TYR 27 H 0.17 0.67 0.09 -0.55 8.29 8.67 2gwpA4 TYR 27 HA 0.03 0.13 0.71 -0.75 4.56 4.67 2gwpA4 TYR 27 HB2 0.02 0.08 -0.25 -0.04 3.06 2.87 2gwpA4 TYR 27 HB3 0.00 -0.12 -0.11 -0.04 2.98 2.71 2gwpA4 TYR 27 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 2gwpA4 TYR 27 HE2 -0.02 -0.00 -0.17 -0.04 6.85 6.63 2gwpA4 CYS 28 H -0.12 0.68 0.37 -0.55 8.50 8.88 2gwpA4 CYS 28 HA -0.33 0.12 1.10 -0.75 4.58 4.72 2gwpA4 CYS 28 HB2 -0.28 0.02 -0.03 -0.04 2.97 2.63 2gwpA4 CYS 28 HB3 -0.25 0.01 0.02 -0.04 2.97 2.71 2gwpA4 CYS 29 H -0.31 0.74 0.34 -0.55 8.50 8.73 2gwpA4 CYS 29 HA -0.41 0.13 0.89 -0.75 4.58 4.44 2gwpA4 CYS 29 HB2 -0.21 0.01 0.03 -0.04 2.97 2.76 2gwpA4 CYS 29 HB3 -0.18 0.12 -0.04 -0.04 2.97 2.83 2gwpA4 PRO 30 HA -0.09 -0.10 0.50 -0.51 4.44 4.25 2gwpA4 PRO 30 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 2gwpA4 PRO 30 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 2gwpA4 PRO 30 HG2 -0.04 0.00 0.14 -0.04 2.03 2.09 2gwpA4 PRO 30 HG3 0.06 0.08 0.14 -0.04 2.03 2.27 2gwpA4 PRO 30 HD2 -0.22 0.11 0.12 -0.04 3.68 3.66 2gwpA4 PRO 30 HD3 -0.58 0.08 0.20 -0.04 3.65 3.30 2gwpA4 ARG 31 H -0.04 0.13 0.12 -0.55 8.46 8.12 2gwpA4 ARG 31 HA -0.04 0.18 0.59 -0.75 4.34 4.32 2gwpA4 ARG 31 HB2 -0.02 0.26 0.24 -0.04 1.90 2.33 2gwpA4 ARG 31 HB3 -0.02 -0.04 0.26 -0.04 1.80 1.96 2gwpA4 ARG 31 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.59 2gwpA4 ARG 31 HG3 -0.05 -0.06 -0.09 -0.04 1.67 1.43 2gwpA4 ARG 31 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.15 2gwpA4 ARG 31 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 2gwpA4 ARG 32 H -0.02 0.31 -1.16 -0.55 8.46 7.04 2gwpA4 ARG 32 HA -0.00 0.19 0.43 -0.75 4.34 4.20 2gwpA4 ARG 32 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 2gwpA4 ARG 32 HB3 0.00 0.07 -0.28 -0.04 1.80 1.55 2gwpA4 ARG 32 HG2 0.02 -0.12 -0.13 -0.04 1.67 1.40 2gwpA4 ARG 32 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 2gwpA4 ARG 32 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2gwpA4 ARG 32 HD3 0.02 0.04 -0.05 -0.04 3.22 3.18