============================================================================= 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 0.963 0.798 3.023 -99.200 -91.000 HIS 10 0.900 -7.693 -4.045 -0.389 -99.200 -91.000 PHE 25 1.000 1.855 -10.198 2.385 -99.200 -91.000 TYR 27 0.840 6.988 -1.136 -1.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA15 GLY 1 HA2 0.01 -0.16 0.20 -0.51 4.01 3.55 2gwpA15 GLY 1 HA3 0.02 -0.03 0.17 -0.51 4.01 3.65 2gwpA15 LEU 2 H 0.01 0.06 0.11 -0.55 8.37 8.00 2gwpA15 LEU 2 HA 0.01 0.11 0.49 -0.75 4.35 4.21 2gwpA15 LEU 2 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2gwpA15 LEU 2 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 2gwpA15 LEU 2 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 2gwpA15 LEU 2 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 2gwpA15 LEU 2 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2gwpA15 LEU 3 H 0.02 0.11 -0.02 -0.55 8.37 7.92 2gwpA15 LEU 3 HA -0.00 0.18 0.68 -0.75 4.35 4.45 2gwpA15 LEU 3 HB2 0.03 0.02 -0.20 -0.04 1.64 1.46 2gwpA15 LEU 3 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 2gwpA15 LEU 3 HG 0.06 0.18 0.06 -0.04 1.64 1.90 2gwpA15 LEU 3 HD13 0.06 0.01 0.09 -0.04 0.93 1.04 2gwpA15 LEU 3 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 2gwpA15 CYS 4 H -0.08 0.11 0.09 -0.55 8.50 8.07 2gwpA15 CYS 4 HA -0.26 0.16 0.74 -0.75 4.58 4.47 2gwpA15 CYS 4 HB2 -0.72 -0.05 -0.02 -0.04 2.97 2.14 2gwpA15 CYS 4 HB3 -1.16 0.02 -0.24 -0.04 2.97 1.55 2gwpA15 TYR 5 H -0.59 0.73 0.43 -0.55 8.29 8.30 2gwpA15 TYR 5 HA 0.03 0.16 0.92 -0.75 4.56 4.92 2gwpA15 TYR 5 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 2gwpA15 TYR 5 HB3 -0.03 0.02 0.01 -0.04 2.98 2.94 2gwpA15 TYR 5 HD2 -0.02 0.13 -0.24 -0.04 7.15 6.98 2gwpA15 TYR 5 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.59 2gwpA15 CYS 6 H 0.32 0.15 0.18 -0.55 8.50 8.60 2gwpA15 CYS 6 HA 0.30 0.24 0.84 -0.75 4.58 5.21 2gwpA15 CYS 6 HB2 0.29 0.03 -0.02 -0.04 2.97 3.23 2gwpA15 CYS 6 HB3 0.25 -0.01 0.09 -0.04 2.97 3.26 2gwpA15 ARG 7 H 0.22 0.56 0.29 -0.55 8.46 8.98 2gwpA15 ARG 7 HA 0.15 0.10 0.70 -0.75 4.34 4.53 2gwpA15 ARG 7 HB2 0.48 -0.00 -0.30 -0.04 1.90 2.03 2gwpA15 ARG 7 HB3 0.18 0.05 -0.11 -0.04 1.80 1.88 2gwpA15 ARG 7 HG2 0.15 0.01 -0.00 -0.04 1.67 1.79 2gwpA15 ARG 7 HG3 0.04 0.10 0.10 -0.04 1.67 1.87 2gwpA15 ARG 7 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 2gwpA15 ARG 7 HD3 0.06 -0.05 0.20 -0.04 3.22 3.39 2gwpA15 LYS 8 H -0.23 0.16 0.18 -0.55 8.42 7.98 2gwpA15 LYS 8 HA -0.81 0.17 0.90 -0.75 4.32 3.83 2gwpA15 LYS 8 HB2 -0.57 0.07 0.07 -0.04 1.87 1.40 2gwpA15 LYS 8 HB3 -1.98 -0.01 0.04 -0.04 1.79 -0.20 2gwpA15 LYS 8 HG2 -0.24 0.02 0.04 -0.04 1.46 1.24 2gwpA15 LYS 8 HG3 -0.25 -0.07 0.19 -0.04 1.46 1.29 2gwpA15 LYS 8 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.58 2gwpA15 LYS 8 HD3 -0.15 0.00 -0.09 -0.04 1.68 1.40 2gwpA15 LYS 8 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 2gwpA15 LYS 8 HE3 -0.18 0.04 -0.07 -0.04 2.99 2.74 2gwpA15 GLY 9 H -0.21 0.75 0.33 -0.55 8.43 8.74 2gwpA15 GLY 9 HA2 -0.14 -0.00 0.45 -0.51 4.01 3.80 2gwpA15 GLY 9 HA3 -0.19 0.12 0.62 -0.51 4.01 4.05 2gwpA15 HIS 10 H 0.11 0.55 -0.38 -0.55 8.41 8.14 2gwpA15 HIS 10 HA -0.01 -0.01 0.23 -0.75 4.63 4.09 2gwpA15 HIS 10 HB2 -0.00 -0.15 0.11 -0.04 3.26 3.18 2gwpA15 HIS 10 HB3 -0.01 0.23 0.07 -0.04 3.20 3.45 2gwpA15 HIS 10 HD2 -0.01 0.00 -0.16 -0.04 6.97 6.76 2gwpA15 HIS 10 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2gwpA15 CYS 11 H 0.03 0.08 0.00 -0.55 8.50 8.07 2gwpA15 CYS 11 HA 0.06 0.09 0.32 -0.75 4.58 4.30 2gwpA15 CYS 11 HB2 -0.07 0.07 -0.16 -0.04 2.97 2.77 2gwpA15 CYS 11 HB3 -0.04 -0.07 -0.08 -0.04 2.97 2.74 2gwpA15 LYS 12 H 0.17 0.06 0.04 -0.55 8.42 8.14 2gwpA15 LYS 12 HA -0.05 0.14 0.41 -0.75 4.32 4.08 2gwpA15 LYS 12 HB2 0.02 0.08 0.06 -0.04 1.87 1.98 2gwpA15 LYS 12 HB3 0.09 -0.09 0.04 -0.04 1.79 1.79 2gwpA15 LYS 12 HG2 -0.02 0.09 -0.32 -0.04 1.46 1.17 2gwpA15 LYS 12 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 2gwpA15 LYS 12 HD2 -0.06 0.05 -0.02 -0.04 1.69 1.62 2gwpA15 LYS 12 HD3 0.00 -0.13 -0.07 -0.04 1.68 1.44 2gwpA15 LYS 12 HE2 -0.02 0.07 -0.06 -0.04 2.99 2.94 2gwpA15 LYS 12 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2gwpA15 ARG 13 H -0.07 0.16 0.12 -0.55 8.46 8.11 2gwpA15 ARG 13 HA -0.10 0.06 0.41 -0.75 4.34 3.96 2gwpA15 ARG 13 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 2gwpA15 ARG 13 HB3 -0.03 -0.01 0.21 -0.04 1.80 1.92 2gwpA15 ARG 13 HG2 -0.03 0.03 -0.18 -0.04 1.67 1.45 2gwpA15 ARG 13 HG3 -0.03 0.01 0.00 -0.04 1.67 1.61 2gwpA15 ARG 13 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 2gwpA15 ARG 13 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2gwpA15 GLY 14 H -0.05 0.23 0.28 -0.55 8.43 8.35 2gwpA15 GLY 14 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 2gwpA15 GLY 14 HA3 -0.02 0.16 0.89 -0.51 4.01 4.53 2gwpA15 ASP 15 H -0.02 0.51 -0.10 -0.55 8.40 8.24 2gwpA15 ASP 15 HA 0.00 0.00 0.52 -0.75 4.63 4.40 2gwpA15 ASP 15 HB2 0.03 0.04 0.07 -0.04 2.71 2.80 2gwpA15 ASP 15 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 2gwpA15 ARG 16 H -0.04 0.48 0.20 -0.55 8.46 8.55 2gwpA15 ARG 16 HA -0.03 0.12 0.92 -0.75 4.34 4.60 2gwpA15 ARG 16 HB2 -0.02 0.05 -0.15 -0.04 1.90 1.74 2gwpA15 ARG 16 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 2gwpA15 ARG 16 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.60 2gwpA15 ARG 16 HG3 -0.03 0.14 -0.07 -0.04 1.67 1.68 2gwpA15 ARG 16 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 2gwpA15 ARG 16 HD3 -0.02 -0.12 0.14 -0.04 3.22 3.18 2gwpA15 VAL 17 H -0.04 0.15 0.12 -0.55 8.24 7.93 2gwpA15 VAL 17 HA -0.07 0.01 0.55 -0.75 4.13 3.86 2gwpA15 VAL 17 HB -0.01 0.05 0.01 -0.04 2.12 2.13 2gwpA15 VAL 17 HG13 0.00 -0.02 -0.00 -0.04 0.97 0.91 2gwpA15 VAL 17 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 2gwpA15 ARG 18 H -0.04 0.49 0.50 -0.55 8.46 8.86 2gwpA15 ARG 18 HA -0.01 0.20 0.97 -0.75 4.34 4.75 2gwpA15 ARG 18 HB2 -0.06 0.05 -0.05 -0.04 1.90 1.80 2gwpA15 ARG 18 HB3 0.06 -0.03 -0.05 -0.04 1.80 1.74 2gwpA15 ARG 18 HG2 -0.09 0.02 -0.25 -0.04 1.67 1.31 2gwpA15 ARG 18 HG3 -0.08 -0.03 -0.11 -0.04 1.67 1.40 2gwpA15 ARG 18 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2gwpA15 ARG 18 HD3 -0.02 0.12 0.07 -0.04 3.22 3.35 2gwpA15 GLY 19 H 0.06 0.42 0.40 -0.55 8.43 8.76 2gwpA15 GLY 19 HA2 0.04 0.08 0.38 -0.51 4.01 4.00 2gwpA15 GLY 19 HA3 0.07 0.10 0.47 -0.51 4.01 4.14 2gwpA15 THR 20 H 0.04 0.20 0.20 -0.55 8.28 8.16 2gwpA15 THR 20 HA 0.07 0.11 1.01 -0.75 4.39 4.82 2gwpA15 THR 20 HB 0.04 0.05 0.05 -0.04 4.32 4.41 2gwpA15 THR 20 HG23 0.04 0.01 0.00 -0.04 1.22 1.22 2gwpA15 CYS 21 H 0.11 0.71 0.25 -0.55 8.50 9.02 2gwpA15 CYS 21 HA -0.06 0.22 0.82 -0.75 4.58 4.81 2gwpA15 CYS 21 HB2 0.20 0.01 -0.50 -0.04 2.97 2.64 2gwpA15 CYS 21 HB3 0.25 -0.12 -0.36 -0.04 2.97 2.70 2gwpA15 GLY 22 H 0.14 0.31 0.19 -0.55 8.43 8.52 2gwpA15 GLY 22 HA2 -0.02 0.15 0.38 -0.51 4.01 4.01 2gwpA15 GLY 22 HA3 -0.11 0.06 0.33 -0.51 4.01 3.77 2gwpA15 ILE 23 H -0.06 0.19 0.09 -0.55 8.25 7.92 2gwpA15 ILE 23 HA 0.06 0.05 0.46 -0.75 4.18 4.00 2gwpA15 ILE 23 HB 0.07 0.05 0.08 -0.04 1.89 2.05 2gwpA15 ILE 23 HG12 -0.10 -0.03 0.14 -0.04 1.49 1.45 2gwpA15 ILE 23 HG13 0.03 0.01 0.14 -0.04 1.21 1.35 2gwpA15 ILE 23 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 2gwpA15 ILE 23 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 2gwpA15 ARG 24 H 0.11 0.26 0.42 -0.55 8.46 8.70 2gwpA15 ARG 24 HA 0.08 0.05 0.35 -0.75 4.34 4.07 2gwpA15 ARG 24 HB2 0.13 0.25 0.20 -0.04 1.90 2.44 2gwpA15 ARG 24 HB3 0.01 -0.05 0.27 -0.04 1.80 1.99 2gwpA15 ARG 24 HG2 0.04 0.02 0.05 -0.04 1.67 1.73 2gwpA15 ARG 24 HG3 0.07 -0.07 -0.25 -0.04 1.67 1.38 2gwpA15 ARG 24 HD2 0.03 0.00 -0.01 -0.04 3.22 3.19 2gwpA15 ARG 24 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 2gwpA15 PHE 25 H 0.28 0.47 -0.19 -0.55 8.34 8.35 2gwpA15 PHE 25 HA 0.05 0.27 1.03 -0.75 4.62 5.21 2gwpA15 PHE 25 HB2 0.03 -0.20 -0.17 -0.04 3.15 2.76 2gwpA15 PHE 25 HB3 0.06 0.04 -0.19 -0.04 3.06 2.93 2gwpA15 PHE 25 HD2 0.04 0.04 -0.59 -0.04 7.28 6.73 2gwpA15 PHE 25 HE2 0.03 0.05 -0.09 -0.04 7.38 7.33 2gwpA15 PHE 25 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2gwpA15 LEU 26 H 0.10 0.92 0.32 -0.55 8.37 9.16 2gwpA15 LEU 26 HA 0.11 0.07 1.12 -0.75 4.35 4.90 2gwpA15 LEU 26 HB2 0.05 -0.02 -0.13 -0.04 1.64 1.51 2gwpA15 LEU 26 HB3 0.04 0.06 -0.04 -0.04 1.64 1.66 2gwpA15 LEU 26 HG 0.06 0.03 -0.09 -0.04 1.64 1.59 2gwpA15 LEU 26 HD13 0.05 -0.04 -0.49 -0.04 0.93 0.41 2gwpA15 LEU 26 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2gwpA15 TYR 27 H 0.13 0.77 0.18 -0.55 8.29 8.83 2gwpA15 TYR 27 HA -0.09 0.31 0.89 -0.75 4.56 4.92 2gwpA15 TYR 27 HB2 -0.01 0.03 -0.43 -0.04 3.06 2.61 2gwpA15 TYR 27 HB3 -0.04 -0.13 -0.08 -0.04 2.98 2.69 2gwpA15 TYR 27 HD2 -0.02 -0.04 -0.27 -0.04 7.15 6.78 2gwpA15 TYR 27 HE2 0.01 -0.03 -0.18 -0.04 6.85 6.60 2gwpA15 CYS 28 H -0.62 0.74 0.30 -0.55 8.50 8.38 2gwpA15 CYS 28 HA -0.27 0.15 1.00 -0.75 4.58 4.71 2gwpA15 CYS 28 HB2 -0.57 -0.05 -0.16 -0.04 2.97 2.15 2gwpA15 CYS 28 HB3 -0.20 0.11 -0.22 -0.04 2.97 2.61 2gwpA15 CYS 29 H -0.20 0.76 0.30 -0.55 8.50 8.82 2gwpA15 CYS 29 HA -0.17 0.18 1.02 -0.75 4.58 4.86 2gwpA15 CYS 29 HB2 -0.10 -0.01 0.05 -0.04 2.97 2.86 2gwpA15 CYS 29 HB3 -0.05 0.21 -0.12 -0.04 2.97 2.97 2gwpA15 PRO 30 HA 0.13 -0.14 0.43 -0.51 4.44 4.34 2gwpA15 PRO 30 HB2 0.04 0.13 -0.02 -0.04 2.28 2.39 2gwpA15 PRO 30 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 2gwpA15 PRO 30 HG2 0.10 0.03 0.11 -0.04 2.03 2.23 2gwpA15 PRO 30 HG3 0.28 -0.02 0.08 -0.04 2.03 2.33 2gwpA15 PRO 30 HD2 0.06 0.20 0.21 -0.04 3.68 4.11 2gwpA15 PRO 30 HD3 0.20 0.12 0.36 -0.04 3.65 4.30 2gwpA15 ARG 31 H 0.03 -0.06 0.14 -0.55 8.46 8.01 2gwpA15 ARG 31 HA 0.00 0.28 0.72 -0.75 4.34 4.58 2gwpA15 ARG 31 HB2 -0.00 -0.08 0.01 -0.04 1.90 1.79 2gwpA15 ARG 31 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.75 2gwpA15 ARG 31 HG2 -0.01 -0.16 -0.02 -0.04 1.67 1.45 2gwpA15 ARG 31 HG3 -0.01 0.29 0.09 -0.04 1.67 2.00 2gwpA15 ARG 31 HD2 -0.01 0.10 -0.04 -0.04 3.22 3.22 2gwpA15 ARG 31 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.06 2gwpA15 ARG 32 H 0.00 -0.08 -0.05 -0.55 8.46 7.79 2gwpA15 ARG 32 HA -0.00 0.17 0.21 -0.75 4.34 3.96 2gwpA15 ARG 32 HB2 -0.00 0.22 -0.17 -0.04 1.90 1.91 2gwpA15 ARG 32 HB3 -0.01 -0.02 -0.09 -0.04 1.80 1.64 2gwpA15 ARG 32 HG2 -0.01 -0.00 -0.00 -0.04 1.67 1.62 2gwpA15 ARG 32 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 2gwpA15 ARG 32 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2gwpA15 ARG 32 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20