============================================================================= 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 -10.626 2.061 -5.436 -99.200 -91.000 TRP6 9 1.020 -9.008 0.975 -6.746 -99.200 -91.000 PHE 14 1.000 -1.937 8.353 -2.540 -99.200 -91.000 TRP 18 1.040 6.911 1.676 -2.471 -99.200 -91.000 TRP6 18 1.020 5.788 0.800 -0.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA7 MET 1 HA -0.07 -0.09 0.20 -0.75 4.52 3.80 1skhA7 MET 1 HB2 -0.15 -0.06 0.07 -0.04 2.15 1.98 1skhA7 MET 1 HB3 -0.09 0.01 0.07 -0.04 2.03 1.98 1skhA7 MET 1 HG2 -0.08 0.07 0.08 -0.04 2.63 2.66 1skhA7 MET 1 HG3 -0.13 -0.06 0.11 -0.04 2.56 2.44 1skhA7 MET 1 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.02 1skhA7 VAL 2 H -0.05 0.08 0.07 -0.55 8.24 7.80 1skhA7 VAL 2 HA -0.04 0.01 0.36 -0.75 4.13 3.71 1skhA7 VAL 2 HB -0.09 0.20 0.08 -0.04 2.12 2.27 1skhA7 VAL 2 HG13 -0.03 -0.08 0.04 -0.04 0.97 0.86 1skhA7 VAL 2 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 1skhA7 LYS 3 H -0.02 0.10 0.03 -0.55 8.42 7.97 1skhA7 LYS 3 HA -0.02 0.28 0.86 -0.75 4.32 4.68 1skhA7 LYS 3 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1skhA7 LYS 3 HB3 -0.01 0.02 0.19 -0.04 1.79 1.95 1skhA7 LYS 3 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1skhA7 LYS 3 HG3 -0.02 0.05 0.05 -0.04 1.46 1.51 1skhA7 LYS 3 HD2 -0.02 0.12 -0.11 -0.04 1.69 1.64 1skhA7 LYS 3 HD3 -0.02 -0.19 -0.67 -0.04 1.68 0.75 1skhA7 LYS 3 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1skhA7 LYS 3 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1skhA7 SER 4 H -0.03 0.19 -0.05 -0.55 8.46 8.02 1skhA7 SER 4 HA 0.00 0.11 0.28 -0.75 4.49 4.13 1skhA7 SER 4 HB2 -0.00 -0.11 -0.39 -0.04 3.95 3.40 1skhA7 SER 4 HB3 0.01 -0.09 -0.10 -0.04 3.93 3.71 1skhA7 LYS 5 H -0.04 0.03 0.02 -0.55 8.42 7.87 1skhA7 LYS 5 HA -0.10 -0.04 0.31 -0.75 4.32 3.73 1skhA7 LYS 5 HB2 -0.05 -0.02 -0.18 -0.04 1.87 1.58 1skhA7 LYS 5 HB3 0.01 0.09 0.21 -0.04 1.79 2.06 1skhA7 LYS 5 HG2 -0.41 -0.02 -0.00 -0.04 1.46 0.99 1skhA7 LYS 5 HG3 -0.29 -0.01 0.03 -0.04 1.46 1.15 1skhA7 LYS 5 HD2 -0.11 0.04 -0.00 -0.04 1.69 1.58 1skhA7 LYS 5 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 1skhA7 LYS 5 HE2 -0.45 -0.04 -0.01 -0.04 2.99 2.45 1skhA7 LYS 5 HE3 -0.19 0.09 0.02 -0.04 2.99 2.87 1skhA7 ILE 6 H 0.01 -0.11 -0.12 -0.55 8.25 7.48 1skhA7 ILE 6 HA 0.10 0.37 0.94 -0.75 4.18 4.84 1skhA7 ILE 6 HB 0.04 -0.15 0.13 -0.04 1.89 1.87 1skhA7 ILE 6 HG12 0.05 0.14 -0.10 -0.04 1.49 1.54 1skhA7 ILE 6 HG13 0.03 -0.00 -0.66 -0.04 1.21 0.54 1skhA7 ILE 6 HG23 0.05 0.05 -0.00 -0.04 0.93 0.99 1skhA7 ILE 6 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 1skhA7 GLY 7 H 0.06 0.22 0.14 -0.55 8.43 8.30 1skhA7 GLY 7 HA2 0.10 0.13 0.45 -0.51 4.01 4.17 1skhA7 GLY 7 HA3 0.08 0.13 0.32 -0.51 4.01 4.04 1skhA7 SER 8 H 0.04 -0.00 -0.23 -0.55 8.46 7.71 1skhA7 SER 8 HA 0.03 0.09 0.26 -0.75 4.49 4.13 1skhA7 SER 8 HB2 -0.09 -0.05 -0.06 -0.04 3.95 3.71 1skhA7 SER 8 HB3 -0.10 0.12 -0.01 -0.04 3.93 3.90 1skhA7 TRP 9 H 0.19 0.33 -0.87 -0.55 7.97 7.07 1skhA7 TRP 9 HA -0.04 0.10 0.42 -0.75 4.62 4.35 1skhA7 TRP 9 HB2 -0.03 0.34 0.09 -0.04 3.23 3.59 1skhA7 TRP 9 HB3 -0.06 -0.02 0.06 -0.04 3.23 3.17 1skhA7 TRP 9 HD1 -0.02 0.11 -0.02 -0.04 7.22 7.24 1skhA7 TRP 9 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 1skhA7 TRP 9 HE3 -0.06 -0.11 0.01 -0.04 7.59 7.38 1skhA7 TRP 9 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.39 1skhA7 TRP 9 HZ3 -0.04 0.00 -0.07 -0.04 7.13 6.98 1skhA7 TRP 9 HH2 -0.03 0.03 -0.03 -0.04 7.19 7.12 1skhA7 ILE 10 H 0.16 0.20 0.09 -0.55 8.25 8.15 1skhA7 ILE 10 HA -0.26 0.03 0.35 -0.75 4.18 3.55 1skhA7 ILE 10 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1skhA7 ILE 10 HG12 0.20 0.02 0.02 -0.04 1.49 1.69 1skhA7 ILE 10 HG13 -1.27 -0.04 0.11 -0.04 1.21 -0.04 1skhA7 ILE 10 HG23 0.16 0.01 0.01 -0.04 0.93 1.06 1skhA7 ILE 10 HD13 -0.08 0.01 0.05 -0.04 0.88 0.81 1skhA7 LEU 11 H 0.08 0.34 -0.86 -0.55 8.37 7.39 1skhA7 LEU 11 HA 0.30 0.02 0.47 -0.75 4.35 4.38 1skhA7 LEU 11 HB2 0.10 0.02 0.03 -0.04 1.64 1.75 1skhA7 LEU 11 HB3 0.12 0.02 -0.04 -0.04 1.64 1.71 1skhA7 LEU 11 HG 0.12 -0.01 -0.06 -0.04 1.64 1.65 1skhA7 LEU 11 HD13 0.27 -0.00 -0.02 -0.04 0.93 1.14 1skhA7 LEU 11 HD23 0.19 0.02 -0.19 -0.04 0.89 0.87 1skhA7 VAL 12 H 0.10 0.60 0.16 -0.55 8.24 8.55 1skhA7 VAL 12 HA 0.06 -0.01 0.34 -0.75 4.13 3.76 1skhA7 VAL 12 HB 0.25 0.11 0.25 -0.04 2.12 2.70 1skhA7 VAL 12 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 1skhA7 VAL 12 HG23 -0.17 0.04 0.08 -0.04 0.95 0.86 1skhA7 LEU 13 H 0.01 0.36 -0.66 -0.55 8.37 7.54 1skhA7 LEU 13 HA 0.04 0.08 0.52 -0.75 4.35 4.24 1skhA7 LEU 13 HB2 -0.41 0.19 0.15 -0.04 1.64 1.53 1skhA7 LEU 13 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.45 1skhA7 LEU 13 HG -0.17 -0.05 -0.10 -0.04 1.64 1.28 1skhA7 LEU 13 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1skhA7 LEU 13 HD23 0.17 0.08 -0.20 -0.04 0.89 0.90 1skhA7 PHE 14 H -0.27 0.60 0.18 -0.55 8.34 8.30 1skhA7 PHE 14 HA 0.11 0.01 0.46 -0.75 4.62 4.45 1skhA7 PHE 14 HB2 0.13 0.08 0.24 -0.04 3.15 3.55 1skhA7 PHE 14 HB3 0.12 -0.04 0.07 -0.04 3.06 3.17 1skhA7 PHE 14 HD2 0.07 -0.07 -0.02 -0.04 7.28 7.23 1skhA7 PHE 14 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.31 1skhA7 PHE 14 HZ 0.04 -0.03 0.01 -0.04 7.32 7.30 1skhA7 VAL 15 H 0.24 0.92 -0.16 -0.55 8.24 8.68 1skhA7 VAL 15 HA 0.51 0.05 0.60 -0.75 4.13 4.53 1skhA7 VAL 15 HB 0.26 -0.03 0.01 -0.04 2.12 2.32 1skhA7 VAL 15 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1skhA7 VAL 15 HG23 0.03 -0.01 0.06 -0.04 0.95 0.98 1skhA7 ALA 16 H 0.12 0.24 -0.66 -0.55 8.40 7.56 1skhA7 ALA 16 HA -0.03 0.09 0.75 -0.75 4.34 4.40 1skhA7 ALA 16 HB3 0.05 -0.02 0.22 -0.04 1.41 1.63 1skhA7 MET 17 H 0.14 0.72 0.16 -0.55 8.47 8.94 1skhA7 MET 17 HA 0.08 0.09 0.49 -0.75 4.52 4.42 1skhA7 MET 17 HB2 0.13 0.07 0.13 -0.04 2.15 2.44 1skhA7 MET 17 HB3 0.20 0.04 0.05 -0.04 2.03 2.28 1skhA7 MET 17 HG2 0.11 -0.01 -0.01 -0.04 2.63 2.68 1skhA7 MET 17 HG3 0.08 -0.01 0.10 -0.04 2.56 2.70 1skhA7 MET 17 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.10 1skhA7 TRP 18 H 0.31 0.30 -0.29 -0.55 7.97 7.74 1skhA7 TRP 18 HA 0.04 0.08 0.51 -0.75 4.62 4.50 1skhA7 TRP 18 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1skhA7 TRP 18 HB3 0.06 0.15 0.20 -0.04 3.23 3.61 1skhA7 TRP 18 HD1 0.02 -0.04 -0.10 -0.04 7.22 7.06 1skhA7 TRP 18 HE1 0.02 -0.00 -0.09 -0.04 10.20 10.09 1skhA7 TRP 18 HE3 0.06 0.01 0.03 -0.04 7.59 7.64 1skhA7 TRP 18 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 1skhA7 TRP 18 HZ3 0.03 -0.03 -0.01 -0.04 7.13 7.08 1skhA7 TRP 18 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.14 1skhA7 SER 19 H -0.20 0.29 -0.35 -0.55 8.46 7.66 1skhA7 SER 19 HA -0.55 0.03 0.34 -0.75 4.49 3.56 1skhA7 SER 19 HB2 -0.42 0.35 0.24 -0.04 3.95 4.07 1skhA7 SER 19 HB3 -0.19 0.06 0.02 -0.04 3.93 3.77 1skhA7 ASP 20 H 0.00 0.14 -0.86 -0.55 8.40 7.14 1skhA7 ASP 20 HA -0.01 0.08 0.40 -0.75 4.63 4.35 1skhA7 ASP 20 HB2 0.04 0.07 0.17 -0.04 2.71 2.95 1skhA7 ASP 20 HB3 0.04 -0.03 -0.09 -0.04 2.70 2.58 1skhA7 VAL 21 H 0.10 0.38 -0.14 -0.55 8.24 8.04 1skhA7 VAL 21 HA 0.06 -0.03 0.30 -0.75 4.13 3.72 1skhA7 VAL 21 HB 0.21 0.18 0.16 -0.04 2.12 2.62 1skhA7 VAL 21 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.98 1skhA7 VAL 21 HG23 0.10 -0.02 0.08 -0.04 0.95 1.07 1skhA7 GLY 22 H 0.04 0.17 -0.96 -0.55 8.43 7.13 1skhA7 GLY 22 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 1skhA7 GLY 22 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 1skhA7 LEU 23 H 0.00 0.36 -0.15 -0.55 8.37 8.03 1skhA7 LEU 23 HA 0.01 0.10 0.88 -0.75 4.35 4.59 1skhA7 LEU 23 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1skhA7 LEU 23 HB3 -0.00 -0.07 0.15 -0.04 1.64 1.68 1skhA7 LEU 23 HG 0.00 0.01 0.04 -0.04 1.64 1.66 1skhA7 LEU 23 HD13 -0.00 0.08 -0.26 -0.04 0.93 0.71 1skhA7 LEU 23 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1skhA7 CYS 24 H 0.02 0.20 -0.10 -0.55 8.50 8.07 1skhA7 CYS 24 HA 0.01 0.19 0.88 -0.75 4.58 4.92 1skhA7 CYS 24 HB2 0.02 -0.06 0.04 -0.04 2.97 2.93 1skhA7 CYS 24 HB3 0.03 0.12 -0.16 -0.04 2.97 2.92 1skhA7 LYS 25 H 0.02 0.07 -0.02 -0.55 8.42 7.93 1skhA7 LYS 25 HA 0.01 0.12 0.59 -0.75 4.32 4.28 1skhA7 LYS 25 HB2 0.01 -0.04 -0.20 -0.04 1.87 1.60 1skhA7 LYS 25 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 1skhA7 LYS 25 HG2 0.01 -0.01 0.15 -0.04 1.46 1.56 1skhA7 LYS 25 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 1skhA7 LYS 25 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1skhA7 LYS 25 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1skhA7 LYS 25 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1skhA7 LYS 25 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1skhA7 LYS 26 H 0.01 0.09 -0.05 -0.55 8.42 7.92 1skhA7 LYS 26 HA 0.01 0.28 0.82 -0.75 4.32 4.68 1skhA7 LYS 26 HB2 0.01 -0.10 0.11 -0.04 1.87 1.84 1skhA7 LYS 26 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 1skhA7 LYS 26 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1skhA7 LYS 26 HG3 0.01 0.11 0.10 -0.04 1.46 1.64 1skhA7 LYS 26 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1skhA7 LYS 26 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 1skhA7 LYS 26 HE2 0.01 0.13 0.11 -0.04 2.99 3.20 1skhA7 LYS 26 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1skhA7 ARG 27 H 0.01 -0.07 -0.08 -0.55 8.46 7.76 1skhA7 ARG 27 HA 0.00 0.02 0.28 -0.75 4.34 3.89 1skhA7 ARG 27 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1skhA7 ARG 27 HB3 0.00 0.03 -0.07 -0.04 1.80 1.73 1skhA7 ARG 27 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 1skhA7 ARG 27 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1skhA7 ARG 27 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1skhA7 ARG 27 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1skhA7 PRO 28 HA 0.00 0.04 0.53 -0.51 4.44 4.51 1skhA7 PRO 28 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 1skhA7 PRO 28 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 1skhA7 PRO 28 HG2 0.01 0.13 -0.03 -0.04 2.03 2.10 1skhA7 PRO 28 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.98 1skhA7 PRO 28 HD2 0.01 0.02 -0.74 -0.04 3.68 2.93 1skhA7 PRO 28 HD3 0.01 0.01 -0.03 -0.04 3.65 3.60 1skhA7 LYS 29 H 0.00 0.24 0.24 -0.55 8.42 8.36 1skhA7 LYS 29 HA 0.01 0.09 0.59 -0.75 4.32 4.25 1skhA7 LYS 29 HB2 0.00 -0.08 0.09 -0.04 1.87 1.85 1skhA7 LYS 29 HB3 0.00 0.21 -0.27 -0.04 1.79 1.70 1skhA7 LYS 29 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1skhA7 LYS 29 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 1skhA7 LYS 29 HD2 0.00 0.12 -0.10 -0.04 1.69 1.68 1skhA7 LYS 29 HD3 0.00 0.09 0.04 -0.04 1.68 1.76 1skhA7 LYS 29 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1skhA7 LYS 29 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 1skhA7 PRO 30 HA 0.00 0.14 0.37 -0.51 4.44 4.44 1skhA7 PRO 30 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1skhA7 PRO 30 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1skhA7 PRO 30 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1skhA7 PRO 30 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1skhA7 PRO 30 HD2 0.00 0.13 0.16 -0.04 3.68 3.94 1skhA7 PRO 30 HD3 0.01 0.17 0.16 -0.04 3.65 3.95