============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 9 1.040 -8.546 4.065 -6.958 -99.200 -91.000 TRP6 9 1.020 -7.754 2.229 -8.188 -99.200 -91.000 PHE 14 1.000 -1.828 8.304 -2.264 -99.200 -91.000 TRP 18 1.040 7.351 1.920 -2.750 -99.200 -91.000 TRP6 18 1.020 6.322 0.950 -0.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA9 MET 1 HA -0.03 -0.02 0.20 -0.75 4.52 3.91 1skhA9 MET 1 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1skhA9 MET 1 HB3 -0.01 -0.14 0.09 -0.04 2.03 1.93 1skhA9 MET 1 HG2 0.01 -0.03 -0.04 -0.04 2.63 2.52 1skhA9 MET 1 HG3 -0.02 -0.01 -0.15 -0.04 2.56 2.34 1skhA9 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1skhA9 VAL 2 H -0.02 0.22 0.12 -0.55 8.24 8.01 1skhA9 VAL 2 HA -0.08 0.23 0.82 -0.75 4.13 4.35 1skhA9 VAL 2 HB -0.01 -0.02 -0.12 -0.04 2.12 1.93 1skhA9 VAL 2 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.64 1skhA9 VAL 2 HG23 -0.02 0.07 -0.37 -0.04 0.95 0.59 1skhA9 LYS 3 H -0.05 0.00 0.16 -0.55 8.42 7.98 1skhA9 LYS 3 HA -0.02 0.30 0.91 -0.75 4.32 4.76 1skhA9 LYS 3 HB2 -0.05 0.02 0.02 -0.04 1.87 1.83 1skhA9 LYS 3 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 1skhA9 LYS 3 HG2 -0.02 0.05 0.14 -0.04 1.46 1.59 1skhA9 LYS 3 HG3 -0.03 0.04 0.00 -0.04 1.46 1.43 1skhA9 LYS 3 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 1skhA9 LYS 3 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1skhA9 LYS 3 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1skhA9 LYS 3 HE3 -0.01 -0.01 0.13 -0.04 2.99 3.06 1skhA9 SER 4 H -0.01 -0.14 0.06 -0.55 8.46 7.82 1skhA9 SER 4 HA 0.01 0.09 0.29 -0.75 4.49 4.12 1skhA9 SER 4 HB2 -0.00 0.04 -0.39 -0.04 3.95 3.55 1skhA9 SER 4 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 1skhA9 LYS 5 H -0.00 0.08 0.09 -0.55 8.42 8.03 1skhA9 LYS 5 HA 0.06 0.15 0.57 -0.75 4.32 4.34 1skhA9 LYS 5 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1skhA9 LYS 5 HB3 0.08 0.06 0.22 -0.04 1.79 2.11 1skhA9 LYS 5 HG2 0.09 0.01 -0.04 -0.04 1.46 1.47 1skhA9 LYS 5 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1skhA9 LYS 5 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1skhA9 LYS 5 HD3 0.08 0.05 -0.01 -0.04 1.68 1.75 1skhA9 LYS 5 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1skhA9 LYS 5 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1skhA9 ILE 6 H 0.05 0.55 -0.51 -0.55 8.25 7.80 1skhA9 ILE 6 HA 0.09 0.19 0.47 -0.75 4.18 4.17 1skhA9 ILE 6 HB 0.05 -0.01 0.20 -0.04 1.89 2.09 1skhA9 ILE 6 HG12 0.02 0.09 -0.07 -0.04 1.49 1.49 1skhA9 ILE 6 HG13 0.02 -0.25 -0.22 -0.04 1.21 0.72 1skhA9 ILE 6 HG23 0.06 0.02 0.01 -0.04 0.93 0.98 1skhA9 ILE 6 HD13 0.02 0.05 -0.04 -0.04 0.88 0.87 1skhA9 GLY 7 H 0.06 0.24 0.14 -0.55 8.43 8.32 1skhA9 GLY 7 HA2 0.06 0.09 0.40 -0.51 4.01 4.04 1skhA9 GLY 7 HA3 0.06 0.14 0.34 -0.51 4.01 4.04 1skhA9 SER 8 H 0.08 0.07 -0.51 -0.55 8.46 7.54 1skhA9 SER 8 HA 0.05 0.09 0.34 -0.75 4.49 4.22 1skhA9 SER 8 HB2 0.07 -0.04 0.02 -0.04 3.95 3.96 1skhA9 SER 8 HB3 0.09 0.06 -0.10 -0.04 3.93 3.94 1skhA9 TRP 9 H 0.21 0.80 -0.49 -0.55 7.97 7.94 1skhA9 TRP 9 HA -0.05 0.08 0.68 -0.75 4.62 4.58 1skhA9 TRP 9 HB2 -0.03 -0.04 0.16 -0.04 3.23 3.28 1skhA9 TRP 9 HB3 -0.04 0.32 0.33 -0.04 3.23 3.79 1skhA9 TRP 9 HD1 -0.06 -0.02 -0.07 -0.04 7.22 7.02 1skhA9 TRP 9 HE1 -0.05 0.00 -0.05 -0.04 10.20 10.06 1skhA9 TRP 9 HE3 -0.04 -0.01 0.06 -0.04 7.59 7.56 1skhA9 TRP 9 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1skhA9 TRP 9 HZ3 -0.03 0.01 -0.00 -0.04 7.13 7.07 1skhA9 TRP 9 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.13 1skhA9 ILE 10 H 0.00 0.28 0.02 -0.55 8.25 8.00 1skhA9 ILE 10 HA -0.66 0.07 0.42 -0.75 4.18 3.26 1skhA9 ILE 10 HB -0.09 -0.01 0.19 -0.04 1.89 1.94 1skhA9 ILE 10 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 1skhA9 ILE 10 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 1skhA9 ILE 10 HG23 -0.56 -0.00 -0.04 -0.04 0.93 0.29 1skhA9 ILE 10 HD13 -0.17 0.01 0.03 -0.04 0.88 0.71 1skhA9 LEU 11 H -0.15 0.46 -0.36 -0.55 8.37 7.78 1skhA9 LEU 11 HA 0.06 0.06 0.49 -0.75 4.35 4.20 1skhA9 LEU 11 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1skhA9 LEU 11 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 1skhA9 LEU 11 HG 0.07 -0.00 -0.01 -0.04 1.64 1.66 1skhA9 LEU 11 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 1skhA9 LEU 11 HD23 0.18 0.02 -0.03 -0.04 0.89 1.01 1skhA9 VAL 12 H -0.17 0.35 -0.17 -0.55 8.24 7.70 1skhA9 VAL 12 HA -0.10 0.02 0.36 -0.75 4.13 3.67 1skhA9 VAL 12 HB -0.27 0.12 0.14 -0.04 2.12 2.06 1skhA9 VAL 12 HG13 -0.09 -0.02 0.08 -0.04 0.97 0.90 1skhA9 VAL 12 HG23 0.00 0.02 0.14 -0.04 0.95 1.06 1skhA9 LEU 13 H -0.58 0.20 -0.91 -0.55 8.37 6.53 1skhA9 LEU 13 HA -0.46 0.09 0.58 -0.75 4.35 3.80 1skhA9 LEU 13 HB2 -0.83 0.20 0.22 -0.04 1.64 1.19 1skhA9 LEU 13 HB3 -0.47 -0.04 0.03 -0.04 1.64 1.12 1skhA9 LEU 13 HG -1.58 0.07 -0.12 -0.04 1.64 -0.02 1skhA9 LEU 13 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.49 1skhA9 LEU 13 HD23 -1.96 -0.05 -0.14 -0.04 0.89 -1.30 1skhA9 PHE 14 H -0.52 0.59 0.14 -0.55 8.34 8.01 1skhA9 PHE 14 HA -0.01 0.02 0.42 -0.75 4.62 4.31 1skhA9 PHE 14 HB2 0.00 0.12 0.22 -0.04 3.15 3.44 1skhA9 PHE 14 HB3 0.03 -0.02 0.07 -0.04 3.06 3.09 1skhA9 PHE 14 HD2 -0.02 -0.05 0.04 -0.04 7.28 7.21 1skhA9 PHE 14 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.26 1skhA9 PHE 14 HZ -0.01 -0.03 0.00 -0.04 7.32 7.23 1skhA9 VAL 15 H 0.08 0.51 -0.31 -0.55 8.24 7.97 1skhA9 VAL 15 HA 0.46 0.09 0.58 -0.75 4.13 4.50 1skhA9 VAL 15 HB 0.04 -0.02 0.05 -0.04 2.12 2.16 1skhA9 VAL 15 HG13 0.24 -0.02 -0.04 -0.04 0.97 1.11 1skhA9 VAL 15 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.80 1skhA9 ALA 16 H -0.07 0.21 -0.47 -0.55 8.40 7.53 1skhA9 ALA 16 HA -0.12 0.05 0.62 -0.75 4.34 4.14 1skhA9 ALA 16 HB3 -0.16 -0.01 0.24 -0.04 1.41 1.44 1skhA9 MET 17 H 0.02 0.80 0.03 -0.55 8.47 8.77 1skhA9 MET 17 HA 0.02 0.07 0.50 -0.75 4.52 4.36 1skhA9 MET 17 HB2 0.05 0.09 0.08 -0.04 2.15 2.34 1skhA9 MET 17 HB3 0.14 0.06 0.04 -0.04 2.03 2.22 1skhA9 MET 17 HG2 0.08 0.00 -0.01 -0.04 2.63 2.66 1skhA9 MET 17 HG3 0.05 -0.03 0.11 -0.04 2.56 2.65 1skhA9 MET 17 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 1skhA9 TRP 18 H 0.24 0.34 -0.29 -0.55 7.97 7.71 1skhA9 TRP 18 HA -0.00 0.10 0.59 -0.75 4.62 4.55 1skhA9 TRP 18 HB2 0.00 -0.00 0.09 -0.04 3.23 3.28 1skhA9 TRP 18 HB3 0.01 0.17 0.19 -0.04 3.23 3.56 1skhA9 TRP 18 HD1 -0.00 -0.03 0.03 -0.04 7.22 7.18 1skhA9 TRP 18 HE1 -0.00 -0.00 -0.05 -0.04 10.20 10.10 1skhA9 TRP 18 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1skhA9 TRP 18 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.35 1skhA9 TRP 18 HZ3 0.00 -0.04 -0.01 -0.04 7.13 7.04 1skhA9 TRP 18 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 1skhA9 SER 19 H -0.14 0.20 -0.55 -0.55 8.46 7.42 1skhA9 SER 19 HA -0.61 0.03 0.42 -0.75 4.49 3.58 1skhA9 SER 19 HB2 -0.23 0.15 0.34 -0.04 3.95 4.17 1skhA9 SER 19 HB3 -0.18 -0.01 0.02 -0.04 3.93 3.71 1skhA9 ASP 20 H -0.04 0.18 -0.61 -0.55 8.40 7.38 1skhA9 ASP 20 HA -0.04 0.14 0.76 -0.75 4.63 4.73 1skhA9 ASP 20 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 1skhA9 ASP 20 HB3 -0.02 0.05 0.06 -0.04 2.70 2.75 1skhA9 VAL 21 H 0.07 0.24 -0.09 -0.55 8.24 7.90 1skhA9 VAL 21 HA 0.06 0.05 0.45 -0.75 4.13 3.93 1skhA9 VAL 21 HB 0.21 -0.04 0.22 -0.04 2.12 2.46 1skhA9 VAL 21 HG13 0.11 0.05 0.03 -0.04 0.97 1.12 1skhA9 VAL 21 HG23 0.08 0.04 0.07 -0.04 0.95 1.09 1skhA9 GLY 22 H 0.04 0.23 -0.61 -0.55 8.43 7.55 1skhA9 GLY 22 HA2 0.18 0.03 0.21 -0.51 4.01 3.91 1skhA9 GLY 22 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 1skhA9 LEU 23 H 0.00 0.18 -0.08 -0.55 8.37 7.92 1skhA9 LEU 23 HA 0.02 -0.05 0.34 -0.75 4.35 3.91 1skhA9 LEU 23 HB2 0.00 -0.03 0.06 -0.04 1.64 1.64 1skhA9 LEU 23 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.69 1skhA9 LEU 23 HG 0.00 0.13 -0.01 -0.04 1.64 1.72 1skhA9 LEU 23 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1skhA9 LEU 23 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 1skhA9 CYS 24 H 0.03 0.11 -1.06 -0.55 8.50 7.04 1skhA9 CYS 24 HA 0.02 0.01 0.58 -0.75 4.58 4.43 1skhA9 CYS 24 HB2 0.04 0.00 0.20 -0.04 2.97 3.17 1skhA9 CYS 24 HB3 0.03 -0.06 0.14 -0.04 2.97 3.04 1skhA9 LYS 25 H 0.03 0.22 -0.01 -0.55 8.42 8.10 1skhA9 LYS 25 HA 0.03 -0.05 0.38 -0.75 4.32 3.92 1skhA9 LYS 25 HB2 0.06 0.38 -0.41 -0.04 1.87 1.87 1skhA9 LYS 25 HB3 0.05 -0.12 -0.07 -0.04 1.79 1.61 1skhA9 LYS 25 HG2 0.03 -0.13 0.04 -0.04 1.46 1.36 1skhA9 LYS 25 HG3 0.02 -0.08 0.17 -0.04 1.46 1.54 1skhA9 LYS 25 HD2 0.06 0.30 0.17 -0.04 1.69 2.18 1skhA9 LYS 25 HD3 0.03 -0.17 0.06 -0.04 1.68 1.55 1skhA9 LYS 25 HE2 0.02 -0.09 0.08 -0.04 2.99 2.95 1skhA9 LYS 25 HE3 0.03 0.19 0.11 -0.04 2.99 3.28 1skhA9 LYS 26 H 0.03 0.22 0.06 -0.55 8.42 8.17 1skhA9 LYS 26 HA 0.02 0.05 0.48 -0.75 4.32 4.12 1skhA9 LYS 26 HB2 0.02 0.05 0.26 -0.04 1.87 2.16 1skhA9 LYS 26 HB3 0.02 -0.05 0.17 -0.04 1.79 1.89 1skhA9 LYS 26 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 1skhA9 LYS 26 HG3 0.04 0.07 -0.03 -0.04 1.46 1.50 1skhA9 LYS 26 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1skhA9 LYS 26 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1skhA9 LYS 26 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1skhA9 LYS 26 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1skhA9 ARG 27 H 0.01 0.01 0.15 -0.55 8.46 8.08 1skhA9 ARG 27 HA 0.01 0.00 0.33 -0.75 4.34 3.93 1skhA9 ARG 27 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1skhA9 ARG 27 HB3 0.01 0.11 -0.09 -0.04 1.80 1.79 1skhA9 ARG 27 HG2 0.01 0.02 0.13 -0.04 1.67 1.79 1skhA9 ARG 27 HG3 0.01 -0.07 0.09 -0.04 1.67 1.65 1skhA9 ARG 27 HD2 0.00 -0.07 0.03 -0.04 3.22 3.15 1skhA9 ARG 27 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1skhA9 PRO 28 HA 0.01 0.13 0.59 -0.51 4.44 4.67 1skhA9 PRO 28 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 1skhA9 PRO 28 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1skhA9 PRO 28 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1skhA9 PRO 28 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1skhA9 PRO 28 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1skhA9 PRO 28 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 1skhA9 LYS 29 H 0.01 0.14 0.18 -0.55 8.42 8.20 1skhA9 LYS 29 HA 0.01 0.20 0.81 -0.75 4.32 4.59 1skhA9 LYS 29 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 1skhA9 LYS 29 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 1skhA9 LYS 29 HG2 0.01 0.07 0.02 -0.04 1.46 1.51 1skhA9 LYS 29 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1skhA9 LYS 29 HD2 0.01 -0.08 -0.17 -0.04 1.69 1.41 1skhA9 LYS 29 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1skhA9 LYS 29 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1skhA9 LYS 29 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1skhA9 PRO 30 HA 0.00 0.16 0.32 -0.51 4.44 4.41 1skhA9 PRO 30 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 1skhA9 PRO 30 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1skhA9 PRO 30 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1skhA9 PRO 30 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1skhA9 PRO 30 HD2 0.01 0.10 0.13 -0.04 3.68 3.88 1skhA9 PRO 30 HD3 0.01 0.19 0.18 -0.04 3.65 3.99