============================================================================= 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 -9.440 5.380 -5.768 -99.200 -91.000 TRP6 9 1.020 -7.622 6.189 -7.014 -99.200 -91.000 PHE 14 1.000 -1.347 8.340 -2.120 -99.200 -91.000 TRP 18 1.040 4.847 5.286 -3.085 -99.200 -91.000 TRP6 18 1.020 3.696 4.878 -1.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA8 MET 1 HA 0.01 0.01 0.15 -0.75 4.52 3.93 1skhA8 MET 1 HB2 0.01 0.08 0.05 -0.04 2.15 2.24 1skhA8 MET 1 HB3 0.01 -0.23 -0.03 -0.04 2.03 1.73 1skhA8 MET 1 HG2 0.01 0.05 0.08 -0.04 2.63 2.72 1skhA8 MET 1 HG3 0.01 0.08 0.04 -0.04 2.56 2.64 1skhA8 MET 1 HE3 0.01 0.02 0.04 -0.04 2.10 2.12 1skhA8 VAL 2 H 0.01 0.12 0.06 -0.55 8.24 7.88 1skhA8 VAL 2 HA -0.00 0.15 0.30 -0.75 4.13 3.82 1skhA8 VAL 2 HB 0.01 -0.40 -0.01 -0.04 2.12 1.68 1skhA8 VAL 2 HG13 -0.01 0.04 -0.30 -0.04 0.97 0.66 1skhA8 VAL 2 HG23 0.01 0.01 0.07 -0.04 0.95 0.99 1skhA8 LYS 3 H 0.01 0.01 -0.50 -0.55 8.42 7.38 1skhA8 LYS 3 HA 0.01 -0.00 0.24 -0.75 4.32 3.81 1skhA8 LYS 3 HB2 0.01 0.30 -0.14 -0.04 1.87 2.00 1skhA8 LYS 3 HB3 0.01 0.08 0.19 -0.04 1.79 2.03 1skhA8 LYS 3 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1skhA8 LYS 3 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 1skhA8 LYS 3 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1skhA8 LYS 3 HD3 0.01 0.11 0.01 -0.04 1.68 1.76 1skhA8 LYS 3 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1skhA8 LYS 3 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1skhA8 SER 4 H 0.02 -0.11 -0.14 -0.55 8.46 7.68 1skhA8 SER 4 HA 0.02 0.15 0.33 -0.75 4.49 4.23 1skhA8 SER 4 HB2 0.02 0.37 0.34 -0.04 3.95 4.64 1skhA8 SER 4 HB3 0.03 -0.04 -0.27 -0.04 3.93 3.62 1skhA8 LYS 5 H 0.03 0.05 -0.02 -0.55 8.42 7.92 1skhA8 LYS 5 HA 0.04 0.02 0.34 -0.75 4.32 3.96 1skhA8 LYS 5 HB2 0.03 -0.02 -0.34 -0.04 1.87 1.50 1skhA8 LYS 5 HB3 0.04 0.23 0.32 -0.04 1.79 2.34 1skhA8 LYS 5 HG2 0.05 -0.01 0.11 -0.04 1.46 1.57 1skhA8 LYS 5 HG3 0.03 -0.05 0.09 -0.04 1.46 1.49 1skhA8 LYS 5 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1skhA8 LYS 5 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 1skhA8 LYS 5 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1skhA8 LYS 5 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1skhA8 ILE 6 H 0.07 0.12 -0.56 -0.55 8.25 7.33 1skhA8 ILE 6 HA 0.32 0.18 0.60 -0.75 4.18 4.52 1skhA8 ILE 6 HB 0.09 0.03 0.01 -0.04 1.89 1.99 1skhA8 ILE 6 HG12 0.08 0.06 -0.11 -0.04 1.49 1.49 1skhA8 ILE 6 HG13 0.08 0.07 -0.00 -0.04 1.21 1.31 1skhA8 ILE 6 HG23 0.25 0.01 -0.02 -0.04 0.93 1.12 1skhA8 ILE 6 HD13 0.12 0.00 0.03 -0.04 0.88 0.99 1skhA8 GLY 7 H 0.03 0.02 -0.16 -0.55 8.43 7.77 1skhA8 GLY 7 HA2 -0.16 0.18 0.60 -0.51 4.01 4.13 1skhA8 GLY 7 HA3 -0.05 0.15 0.32 -0.51 4.01 3.92 1skhA8 SER 8 H 0.02 0.18 -0.75 -0.55 8.46 7.37 1skhA8 SER 8 HA -0.04 0.26 0.91 -0.75 4.49 4.86 1skhA8 SER 8 HB2 0.02 -0.15 -0.02 -0.04 3.95 3.75 1skhA8 SER 8 HB3 0.05 0.20 0.02 -0.04 3.93 4.16 1skhA8 TRP 9 H 0.09 0.14 -0.07 -0.55 7.97 7.59 1skhA8 TRP 9 HA -0.08 0.17 0.59 -0.75 4.62 4.55 1skhA8 TRP 9 HB2 -0.08 0.06 0.07 -0.04 3.23 3.24 1skhA8 TRP 9 HB3 -0.06 0.07 0.15 -0.04 3.23 3.35 1skhA8 TRP 9 HD1 -0.05 -0.05 0.26 -0.04 7.22 7.34 1skhA8 TRP 9 HE1 -0.06 0.00 0.07 -0.04 10.20 10.17 1skhA8 TRP 9 HE3 -0.14 -0.04 -0.29 -0.04 7.59 7.08 1skhA8 TRP 9 HZ2 -0.08 0.02 0.00 -0.04 7.44 7.35 1skhA8 TRP 9 HZ3 -0.17 0.01 -0.07 -0.04 7.13 6.86 1skhA8 TRP 9 HH2 -0.12 0.03 -0.02 -0.04 7.19 7.04 1skhA8 ILE 10 H -1.36 0.26 -0.01 -0.55 8.25 6.59 1skhA8 ILE 10 HA -2.12 0.10 0.35 -0.75 4.18 1.76 1skhA8 ILE 10 HB -1.35 0.09 0.15 -0.04 1.89 0.74 1skhA8 ILE 10 HG12 -1.09 0.02 0.06 -0.04 1.49 0.44 1skhA8 ILE 10 HG13 -0.50 0.04 0.01 -0.04 1.21 0.73 1skhA8 ILE 10 HG23 -0.39 -0.03 -0.12 -0.04 0.93 0.35 1skhA8 ILE 10 HD13 -1.06 -0.00 -0.03 -0.04 0.88 -0.24 1skhA8 LEU 11 H -0.37 0.05 -0.79 -0.55 8.37 6.72 1skhA8 LEU 11 HA -0.07 0.10 0.49 -0.75 4.35 4.11 1skhA8 LEU 11 HB2 -0.11 0.04 0.01 -0.04 1.64 1.55 1skhA8 LEU 11 HB3 -0.04 0.07 -0.04 -0.04 1.64 1.58 1skhA8 LEU 11 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1skhA8 LEU 11 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 1skhA8 LEU 11 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 1skhA8 VAL 12 H -0.13 0.31 -0.17 -0.55 8.24 7.70 1skhA8 VAL 12 HA -0.07 0.02 0.40 -0.75 4.13 3.73 1skhA8 VAL 12 HB 0.04 0.04 0.22 -0.04 2.12 2.38 1skhA8 VAL 12 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.93 1skhA8 VAL 12 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1skhA8 LEU 13 H -0.35 0.26 -0.76 -0.55 8.37 6.97 1skhA8 LEU 13 HA -0.08 0.08 0.49 -0.75 4.35 4.09 1skhA8 LEU 13 HB2 0.15 -0.03 0.02 -0.04 1.64 1.75 1skhA8 LEU 13 HB3 -0.60 0.05 0.13 -0.04 1.64 1.17 1skhA8 LEU 13 HG -1.01 0.04 -0.01 -0.04 1.64 0.62 1skhA8 LEU 13 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 1skhA8 LEU 13 HD23 -0.61 -0.03 0.02 -0.04 0.89 0.24 1skhA8 PHE 14 H -0.72 0.44 0.02 -0.55 8.34 7.52 1skhA8 PHE 14 HA -0.74 0.04 0.42 -0.75 4.62 3.59 1skhA8 PHE 14 HB2 -0.62 0.15 0.22 -0.04 3.15 2.86 1skhA8 PHE 14 HB3 -1.28 -0.01 0.04 -0.04 3.06 1.77 1skhA8 PHE 14 HD2 -0.19 -0.04 0.08 -0.04 7.28 7.09 1skhA8 PHE 14 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 1skhA8 PHE 14 HZ -0.10 -0.02 -0.00 -0.04 7.32 7.16 1skhA8 VAL 15 H -0.46 0.47 -0.17 -0.55 8.24 7.53 1skhA8 VAL 15 HA -0.33 0.03 0.46 -0.75 4.13 3.53 1skhA8 VAL 15 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1skhA8 VAL 15 HG13 0.07 0.01 0.01 -0.04 0.97 1.02 1skhA8 VAL 15 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.79 1skhA8 ALA 16 H -0.29 0.20 -0.85 -0.55 8.40 6.91 1skhA8 ALA 16 HA -0.04 0.07 0.67 -0.75 4.34 4.28 1skhA8 ALA 16 HB3 -0.06 -0.01 0.18 -0.04 1.41 1.48 1skhA8 MET 17 H -0.32 0.59 0.09 -0.55 8.47 8.28 1skhA8 MET 17 HA -0.02 0.07 0.48 -0.75 4.52 4.30 1skhA8 MET 17 HB2 -0.17 0.07 0.12 -0.04 2.15 2.13 1skhA8 MET 17 HB3 -0.16 0.03 0.05 -0.04 2.03 1.91 1skhA8 MET 17 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 1skhA8 MET 17 HG3 0.05 -0.02 0.01 -0.04 2.56 2.55 1skhA8 MET 17 HE3 0.06 0.00 0.02 -0.04 2.10 2.13 1skhA8 TRP 18 H -0.26 0.45 -0.15 -0.55 7.97 7.47 1skhA8 TRP 18 HA 0.03 0.08 0.55 -0.75 4.62 4.53 1skhA8 TRP 18 HB2 0.04 0.04 0.10 -0.04 3.23 3.36 1skhA8 TRP 18 HB3 0.02 -0.03 0.04 -0.04 3.23 3.22 1skhA8 TRP 18 HD1 0.04 -0.03 -0.10 -0.04 7.22 7.09 1skhA8 TRP 18 HE1 0.02 -0.03 0.00 -0.04 10.20 10.15 1skhA8 TRP 18 HE3 0.03 0.01 -0.00 -0.04 7.59 7.59 1skhA8 TRP 18 HZ2 -0.21 -0.01 -0.01 -0.04 7.44 7.16 1skhA8 TRP 18 HZ3 0.03 -0.00 -0.05 -0.04 7.13 7.06 1skhA8 TRP 18 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.06 1skhA8 SER 19 H 0.16 0.40 -0.19 -0.55 8.46 8.27 1skhA8 SER 19 HA 0.12 -0.00 0.34 -0.75 4.49 4.19 1skhA8 SER 19 HB2 0.05 0.24 0.26 -0.04 3.95 4.47 1skhA8 SER 19 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 1skhA8 ASP 20 H 0.08 0.06 -1.13 -0.55 8.40 6.86 1skhA8 ASP 20 HA 0.04 0.10 0.56 -0.75 4.63 4.57 1skhA8 ASP 20 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1skhA8 ASP 20 HB3 0.05 0.14 0.14 -0.04 2.70 2.99 1skhA8 VAL 21 H 0.12 0.32 -0.04 -0.55 8.24 8.09 1skhA8 VAL 21 HA 0.06 0.04 0.41 -0.75 4.13 3.89 1skhA8 VAL 21 HB 0.12 0.01 0.12 -0.04 2.12 2.33 1skhA8 VAL 21 HG13 0.06 -0.06 0.01 -0.04 0.97 0.94 1skhA8 VAL 21 HG23 0.15 -0.02 0.14 -0.04 0.95 1.19 1skhA8 GLY 22 H 0.08 0.27 -0.60 -0.55 8.43 7.64 1skhA8 GLY 22 HA2 0.06 -0.00 0.19 -0.51 4.01 3.74 1skhA8 GLY 22 HA3 0.04 0.08 0.18 -0.51 4.01 3.80 1skhA8 LEU 23 H 0.06 0.04 -0.40 -0.55 8.37 7.52 1skhA8 LEU 23 HA 0.02 -0.07 0.19 -0.75 4.35 3.74 1skhA8 LEU 23 HB2 0.02 0.02 -0.29 -0.04 1.64 1.34 1skhA8 LEU 23 HB3 0.01 0.02 0.19 -0.04 1.64 1.83 1skhA8 LEU 23 HG 0.00 -0.00 -0.02 -0.04 1.64 1.57 1skhA8 LEU 23 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1skhA8 LEU 23 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1skhA8 CYS 24 H 0.03 0.11 -0.23 -0.55 8.50 7.86 1skhA8 CYS 24 HA 0.02 0.21 0.81 -0.75 4.58 4.87 1skhA8 CYS 24 HB2 0.03 0.08 0.22 -0.04 2.97 3.26 1skhA8 CYS 24 HB3 0.02 -0.12 0.17 -0.04 2.97 2.99 1skhA8 LYS 25 H 0.02 0.18 0.08 -0.55 8.42 8.16 1skhA8 LYS 25 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1skhA8 LYS 25 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 1skhA8 LYS 25 HB3 0.02 0.03 0.16 -0.04 1.79 1.95 1skhA8 LYS 25 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 1skhA8 LYS 25 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 1skhA8 LYS 25 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1skhA8 LYS 25 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1skhA8 LYS 25 HE2 0.01 0.00 -0.10 -0.04 2.99 2.86 1skhA8 LYS 25 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 1skhA8 LYS 26 H 0.01 0.72 -0.35 -0.55 8.42 8.24 1skhA8 LYS 26 HA 0.01 0.13 0.59 -0.75 4.32 4.29 1skhA8 LYS 26 HB2 0.01 -0.12 -0.15 -0.04 1.87 1.56 1skhA8 LYS 26 HB3 -0.00 0.10 -0.12 -0.04 1.79 1.73 1skhA8 LYS 26 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.28 1skhA8 LYS 26 HG3 -0.02 0.07 -0.20 -0.04 1.46 1.28 1skhA8 LYS 26 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1skhA8 LYS 26 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1skhA8 LYS 26 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 1skhA8 LYS 26 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1skhA8 ARG 27 H 0.00 0.07 -0.02 -0.55 8.46 7.95 1skhA8 ARG 27 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1skhA8 ARG 27 HB2 0.00 -0.04 -0.25 -0.04 1.90 1.57 1skhA8 ARG 27 HB3 -0.00 0.11 0.12 -0.04 1.80 1.99 1skhA8 ARG 27 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.56 1skhA8 ARG 27 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 1skhA8 ARG 27 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1skhA8 ARG 27 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 1skhA8 PRO 28 HA -0.01 0.10 0.51 -0.51 4.44 4.52 1skhA8 PRO 28 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 1skhA8 PRO 28 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1skhA8 PRO 28 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1skhA8 PRO 28 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1skhA8 PRO 28 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1skhA8 PRO 28 HD3 -0.00 0.02 0.13 -0.04 3.65 3.75 1skhA8 LYS 29 H -0.01 0.19 0.22 -0.55 8.42 8.26 1skhA8 LYS 29 HA -0.01 0.21 0.81 -0.75 4.32 4.57 1skhA8 LYS 29 HB2 -0.01 0.05 -0.06 -0.04 1.87 1.81 1skhA8 LYS 29 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 1skhA8 LYS 29 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1skhA8 LYS 29 HG3 -0.01 0.01 0.12 -0.04 1.46 1.54 1skhA8 LYS 29 HD2 -0.01 0.20 -0.22 -0.04 1.69 1.63 1skhA8 LYS 29 HD3 -0.01 0.05 -0.20 -0.04 1.68 1.48 1skhA8 LYS 29 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1skhA8 LYS 29 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1skhA8 PRO 30 HA -0.01 0.16 0.35 -0.51 4.44 4.43 1skhA8 PRO 30 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1skhA8 PRO 30 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1skhA8 PRO 30 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1skhA8 PRO 30 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1skhA8 PRO 30 HD2 -0.01 0.11 0.14 -0.04 3.68 3.89 1skhA8 PRO 30 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94