============================================================================= 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 -8.529 3.785 -7.159 -99.200 -91.000 TRP6 9 1.020 -7.793 1.764 -8.103 -99.200 -91.000 PHE 14 1.000 -1.879 8.090 -2.129 -99.200 -91.000 TRP 18 1.040 7.201 1.688 -2.816 -99.200 -91.000 TRP6 18 1.020 6.253 0.751 -0.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA4 MET 1 HA -0.12 0.00 0.11 -0.75 4.52 3.76 1skhA4 MET 1 HB2 -0.17 -0.07 0.05 -0.04 2.15 1.91 1skhA4 MET 1 HB3 -0.15 0.03 0.03 -0.04 2.03 1.90 1skhA4 MET 1 HG2 -0.32 0.02 -0.03 -0.04 2.63 2.27 1skhA4 MET 1 HG3 -0.45 -0.07 -0.23 -0.04 2.56 1.77 1skhA4 MET 1 HE3 -0.25 0.01 -0.03 -0.04 2.10 1.79 1skhA4 VAL 2 H -0.13 0.12 0.03 -0.55 8.24 7.71 1skhA4 VAL 2 HA -0.10 0.03 0.32 -0.75 4.13 3.63 1skhA4 VAL 2 HB -0.27 0.22 -0.04 -0.04 2.12 1.99 1skhA4 VAL 2 HG13 -0.07 -0.04 -0.06 -0.04 0.97 0.75 1skhA4 VAL 2 HG23 -0.21 0.02 -0.10 -0.04 0.95 0.62 1skhA4 LYS 3 H -0.13 0.06 0.25 -0.55 8.42 8.05 1skhA4 LYS 3 HA -0.06 -0.04 0.39 -0.75 4.32 3.85 1skhA4 LYS 3 HB2 -0.07 0.08 -0.61 -0.04 1.87 1.23 1skhA4 LYS 3 HB3 -0.04 0.03 0.34 -0.04 1.79 2.07 1skhA4 LYS 3 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 1skhA4 LYS 3 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1skhA4 LYS 3 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.59 1skhA4 LYS 3 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1skhA4 LYS 3 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1skhA4 LYS 3 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 1skhA4 SER 4 H -0.02 -0.10 0.13 -0.55 8.46 7.92 1skhA4 SER 4 HA -0.00 0.09 0.34 -0.75 4.49 4.16 1skhA4 SER 4 HB2 -0.02 0.08 -0.53 -0.04 3.95 3.44 1skhA4 SER 4 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.77 1skhA4 LYS 5 H -0.01 0.12 0.04 -0.55 8.42 8.02 1skhA4 LYS 5 HA 0.04 0.26 1.00 -0.75 4.32 4.87 1skhA4 LYS 5 HB2 0.02 0.07 0.06 -0.04 1.87 1.99 1skhA4 LYS 5 HB3 0.08 -0.05 0.21 -0.04 1.79 1.98 1skhA4 LYS 5 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 1skhA4 LYS 5 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 1skhA4 LYS 5 HD2 0.01 -0.07 -0.35 -0.04 1.69 1.24 1skhA4 LYS 5 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 1skhA4 LYS 5 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1skhA4 LYS 5 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1skhA4 ILE 6 H 0.04 0.27 -0.23 -0.55 8.25 7.78 1skhA4 ILE 6 HA 0.14 0.12 0.45 -0.75 4.18 4.14 1skhA4 ILE 6 HB 0.05 0.05 0.07 -0.04 1.89 2.01 1skhA4 ILE 6 HG12 0.01 -0.21 0.06 -0.04 1.49 1.31 1skhA4 ILE 6 HG13 0.02 0.12 0.04 -0.04 1.21 1.35 1skhA4 ILE 6 HG23 0.08 0.03 0.02 -0.04 0.93 1.02 1skhA4 ILE 6 HD13 0.02 0.03 0.05 -0.04 0.88 0.93 1skhA4 GLY 7 H 0.07 0.06 -0.35 -0.55 8.43 7.67 1skhA4 GLY 7 HA2 0.07 0.19 0.58 -0.51 4.01 4.33 1skhA4 GLY 7 HA3 0.06 0.12 0.26 -0.51 4.01 3.94 1skhA4 SER 8 H 0.08 0.05 -0.04 -0.55 8.46 8.01 1skhA4 SER 8 HA 0.06 0.12 0.42 -0.75 4.49 4.33 1skhA4 SER 8 HB2 0.07 -0.04 0.15 -0.04 3.95 4.09 1skhA4 SER 8 HB3 0.10 0.07 0.02 -0.04 3.93 4.08 1skhA4 TRP 9 H 0.22 0.25 -0.54 -0.55 7.97 7.35 1skhA4 TRP 9 HA -0.05 0.13 0.60 -0.75 4.62 4.55 1skhA4 TRP 9 HB2 -0.04 0.00 0.04 -0.04 3.23 3.20 1skhA4 TRP 9 HB3 -0.05 -0.01 0.14 -0.04 3.23 3.27 1skhA4 TRP 9 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.09 1skhA4 TRP 9 HE1 -0.05 0.03 -0.05 -0.04 10.20 10.09 1skhA4 TRP 9 HE3 -0.04 -0.02 0.00 -0.04 7.59 7.49 1skhA4 TRP 9 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.35 1skhA4 TRP 9 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.04 1skhA4 TRP 9 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.12 1skhA4 ILE 10 H 0.05 0.45 -0.04 -0.55 8.25 8.15 1skhA4 ILE 10 HA -0.58 0.03 0.39 -0.75 4.18 3.27 1skhA4 ILE 10 HB -0.03 0.18 0.27 -0.04 1.89 2.27 1skhA4 ILE 10 HG12 0.03 0.01 0.07 -0.04 1.49 1.57 1skhA4 ILE 10 HG13 -0.56 -0.03 0.12 -0.04 1.21 0.70 1skhA4 ILE 10 HG23 0.04 -0.00 0.03 -0.04 0.93 0.95 1skhA4 ILE 10 HD13 -0.19 -0.01 0.07 -0.04 0.88 0.71 1skhA4 LEU 11 H -0.14 0.15 -0.93 -0.55 8.37 6.91 1skhA4 LEU 11 HA 0.05 0.08 0.61 -0.75 4.35 4.33 1skhA4 LEU 11 HB2 0.03 0.22 0.14 -0.04 1.64 1.98 1skhA4 LEU 11 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 1skhA4 LEU 11 HG 0.08 -0.02 -0.02 -0.04 1.64 1.65 1skhA4 LEU 11 HD13 0.16 -0.01 0.00 -0.04 0.93 1.05 1skhA4 LEU 11 HD23 0.21 0.01 -0.03 -0.04 0.89 1.03 1skhA4 VAL 12 H -0.17 0.41 -0.04 -0.55 8.24 7.89 1skhA4 VAL 12 HA -0.10 0.02 0.41 -0.75 4.13 3.71 1skhA4 VAL 12 HB -0.29 0.06 0.15 -0.04 2.12 2.01 1skhA4 VAL 12 HG13 -0.09 -0.02 0.09 -0.04 0.97 0.91 1skhA4 VAL 12 HG23 0.02 -0.04 0.15 -0.04 0.95 1.04 1skhA4 LEU 13 H -0.57 0.21 -0.87 -0.55 8.37 6.59 1skhA4 LEU 13 HA -0.48 0.11 0.57 -0.75 4.35 3.80 1skhA4 LEU 13 HB2 -0.84 0.15 0.13 -0.04 1.64 1.04 1skhA4 LEU 13 HB3 -0.46 -0.02 0.00 -0.04 1.64 1.12 1skhA4 LEU 13 HG -1.22 0.00 -0.27 -0.04 1.64 0.11 1skhA4 LEU 13 HD13 -0.39 -0.00 -0.05 -0.04 0.93 0.45 1skhA4 LEU 13 HD23 -1.81 -0.03 -0.18 -0.04 0.89 -1.18 1skhA4 PHE 14 H -0.66 0.46 0.05 -0.55 8.34 7.63 1skhA4 PHE 14 HA 0.00 0.03 0.40 -0.75 4.62 4.29 1skhA4 PHE 14 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 1skhA4 PHE 14 HB3 0.03 -0.02 0.08 -0.04 3.06 3.11 1skhA4 PHE 14 HD2 -0.01 -0.06 0.11 -0.04 7.28 7.27 1skhA4 PHE 14 HE2 -0.01 -0.06 -0.01 -0.04 7.38 7.25 1skhA4 PHE 14 HZ -0.01 -0.06 0.03 -0.04 7.32 7.24 1skhA4 VAL 15 H 0.08 0.40 -0.39 -0.55 8.24 7.78 1skhA4 VAL 15 HA 0.46 0.08 0.57 -0.75 4.13 4.47 1skhA4 VAL 15 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 1skhA4 VAL 15 HG13 0.24 -0.02 -0.03 -0.04 0.97 1.12 1skhA4 VAL 15 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 1skhA4 ALA 16 H -0.08 0.20 -0.49 -0.55 8.40 7.48 1skhA4 ALA 16 HA -0.14 0.05 0.60 -0.75 4.34 4.10 1skhA4 ALA 16 HB3 -0.18 0.00 0.23 -0.04 1.41 1.42 1skhA4 MET 17 H -0.01 0.96 0.12 -0.55 8.47 9.00 1skhA4 MET 17 HA 0.01 0.07 0.42 -0.75 4.52 4.26 1skhA4 MET 17 HB2 0.04 0.07 0.06 -0.04 2.15 2.27 1skhA4 MET 17 HB3 0.12 0.04 -0.02 -0.04 2.03 2.13 1skhA4 MET 17 HG2 0.06 -0.02 -0.01 -0.04 2.63 2.62 1skhA4 MET 17 HG3 0.05 -0.01 0.06 -0.04 2.56 2.62 1skhA4 MET 17 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1skhA4 TRP 18 H 0.24 0.32 -0.37 -0.55 7.97 7.61 1skhA4 TRP 18 HA 0.00 0.07 0.50 -0.75 4.62 4.43 1skhA4 TRP 18 HB2 0.01 -0.02 0.11 -0.04 3.23 3.28 1skhA4 TRP 18 HB3 0.01 0.15 0.23 -0.04 3.23 3.58 1skhA4 TRP 18 HD1 -0.00 -0.03 -0.10 -0.04 7.22 7.05 1skhA4 TRP 18 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.07 1skhA4 TRP 18 HE3 0.01 -0.00 0.04 -0.04 7.59 7.60 1skhA4 TRP 18 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1skhA4 TRP 18 HZ3 0.00 -0.03 0.00 -0.04 7.13 7.06 1skhA4 TRP 18 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 1skhA4 SER 19 H -0.28 0.48 -0.18 -0.55 8.46 7.94 1skhA4 SER 19 HA -0.58 0.02 0.38 -0.75 4.49 3.55 1skhA4 SER 19 HB2 -0.57 0.25 0.24 -0.04 3.95 3.83 1skhA4 SER 19 HB3 -0.26 0.05 0.07 -0.04 3.93 3.74 1skhA4 ASP 20 H -0.05 0.20 -0.78 -0.55 8.40 7.22 1skhA4 ASP 20 HA -0.05 0.04 0.41 -0.75 4.63 4.28 1skhA4 ASP 20 HB2 -0.00 0.05 0.22 -0.04 2.71 2.93 1skhA4 ASP 20 HB3 0.00 -0.03 -0.08 -0.04 2.70 2.55 1skhA4 VAL 21 H 0.06 0.41 -0.13 -0.55 8.24 8.03 1skhA4 VAL 21 HA 0.04 -0.02 0.29 -0.75 4.13 3.69 1skhA4 VAL 21 HB 0.16 0.21 0.17 -0.04 2.12 2.61 1skhA4 VAL 21 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 1skhA4 VAL 21 HG23 0.07 0.02 0.08 -0.04 0.95 1.08 1skhA4 GLY 22 H -0.00 0.15 -1.08 -0.55 8.43 6.95 1skhA4 GLY 22 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1skhA4 GLY 22 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 1skhA4 LEU 23 H -0.02 0.37 -0.05 -0.55 8.37 8.12 1skhA4 LEU 23 HA -0.00 0.10 0.89 -0.75 4.35 4.58 1skhA4 LEU 23 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 1skhA4 LEU 23 HB3 -0.02 0.05 0.25 -0.04 1.64 1.88 1skhA4 LEU 23 HG -0.01 -0.02 0.07 -0.04 1.64 1.65 1skhA4 LEU 23 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1skhA4 LEU 23 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85 1skhA4 CYS 24 H 0.01 0.47 -0.39 -0.55 8.50 8.04 1skhA4 CYS 24 HA 0.00 0.15 0.95 -0.75 4.58 4.93 1skhA4 CYS 24 HB2 0.01 0.17 -0.23 -0.04 2.97 2.89 1skhA4 CYS 24 HB3 0.02 0.02 0.05 -0.04 2.97 3.02 1skhA4 LYS 25 H 0.01 0.21 0.03 -0.55 8.42 8.11 1skhA4 LYS 25 HA 0.01 -0.01 0.29 -0.75 4.32 3.86 1skhA4 LYS 25 HB2 0.01 -0.06 -0.34 -0.04 1.87 1.44 1skhA4 LYS 25 HB3 0.01 0.17 0.33 -0.04 1.79 2.25 1skhA4 LYS 25 HG2 0.01 0.00 0.12 -0.04 1.46 1.55 1skhA4 LYS 25 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1skhA4 LYS 25 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1skhA4 LYS 25 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1skhA4 LYS 25 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1skhA4 LYS 25 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1skhA4 LYS 26 H 0.00 -0.01 -0.77 -0.55 8.42 7.09 1skhA4 LYS 26 HA 0.00 0.11 0.48 -0.75 4.32 4.17 1skhA4 LYS 26 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1skhA4 LYS 26 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 1skhA4 LYS 26 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1skhA4 LYS 26 HG3 0.01 0.03 -0.08 -0.04 1.46 1.37 1skhA4 LYS 26 HD2 0.01 0.06 0.13 -0.04 1.69 1.85 1skhA4 LYS 26 HD3 0.00 -0.00 0.25 -0.04 1.68 1.89 1skhA4 LYS 26 HE2 -0.00 -0.09 0.04 -0.04 2.99 2.91 1skhA4 LYS 26 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 1skhA4 ARG 27 H -0.00 0.08 0.04 -0.55 8.46 8.02 1skhA4 ARG 27 HA 0.00 0.20 0.64 -0.75 4.34 4.43 1skhA4 ARG 27 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.86 1skhA4 ARG 27 HB3 -0.00 0.08 -0.13 -0.04 1.80 1.71 1skhA4 ARG 27 HG2 -0.00 0.05 0.03 -0.04 1.67 1.71 1skhA4 ARG 27 HG3 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1skhA4 ARG 27 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1skhA4 ARG 27 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1skhA4 PRO 28 HA 0.00 0.06 0.48 -0.51 4.44 4.46 1skhA4 PRO 28 HB2 0.00 0.00 0.08 -0.04 2.28 2.33 1skhA4 PRO 28 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1skhA4 PRO 28 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1skhA4 PRO 28 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1skhA4 PRO 28 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1skhA4 PRO 28 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1skhA4 LYS 29 H -0.00 0.25 0.08 -0.55 8.42 8.19 1skhA4 LYS 29 HA -0.00 0.13 0.75 -0.75 4.32 4.45 1skhA4 LYS 29 HB2 -0.00 0.04 -0.10 -0.04 1.87 1.77 1skhA4 LYS 29 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1skhA4 LYS 29 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.38 1skhA4 LYS 29 HG3 -0.00 0.16 0.06 -0.04 1.46 1.64 1skhA4 LYS 29 HD2 -0.00 -0.05 -0.26 -0.04 1.69 1.33 1skhA4 LYS 29 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 1skhA4 LYS 29 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1skhA4 LYS 29 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1skhA4 PRO 30 HA 0.00 0.16 0.36 -0.51 4.44 4.45 1skhA4 PRO 30 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1skhA4 PRO 30 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1skhA4 PRO 30 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1skhA4 PRO 30 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 1skhA4 PRO 30 HD2 0.00 0.14 0.06 -0.04 3.68 3.84 1skhA4 PRO 30 HD3 0.00 0.12 -0.25 -0.04 3.65 3.48