============================================================================= 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 -9.795 2.751 -6.319 -99.200 -91.000 TRP6 9 1.020 -8.044 3.191 -7.820 -99.200 -91.000 PHE 14 1.000 -1.310 8.209 -2.681 -99.200 -91.000 TRP 18 1.040 6.412 3.326 -1.861 -99.200 -91.000 TRP6 18 1.020 5.647 2.184 0.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA2 MET 1 HA 0.01 0.02 0.21 -0.75 4.52 4.00 1skhA2 MET 1 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1skhA2 MET 1 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1skhA2 MET 1 HG2 0.01 0.02 0.05 -0.04 2.63 2.68 1skhA2 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 1skhA2 MET 1 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1skhA2 VAL 2 H 0.02 0.10 0.17 -0.55 8.24 7.99 1skhA2 VAL 2 HA 0.02 0.27 1.00 -0.75 4.13 4.67 1skhA2 VAL 2 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1skhA2 VAL 2 HG13 0.01 0.06 -0.08 -0.04 0.97 0.92 1skhA2 VAL 2 HG23 0.04 0.01 0.08 -0.04 0.95 1.03 1skhA2 LYS 3 H 0.03 0.23 0.16 -0.55 8.42 8.28 1skhA2 LYS 3 HA 0.03 0.14 0.38 -0.75 4.32 4.11 1skhA2 LYS 3 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1skhA2 LYS 3 HB3 0.03 -0.00 0.05 -0.04 1.79 1.83 1skhA2 LYS 3 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1skhA2 LYS 3 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 1skhA2 LYS 3 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1skhA2 LYS 3 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 1skhA2 LYS 3 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1skhA2 LYS 3 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1skhA2 SER 4 H 0.06 -0.04 -0.43 -0.55 8.46 7.50 1skhA2 SER 4 HA 0.12 0.17 0.41 -0.75 4.49 4.44 1skhA2 SER 4 HB2 0.09 -0.02 0.01 -0.04 3.95 4.00 1skhA2 SER 4 HB3 0.11 -0.07 -0.13 -0.04 3.93 3.79 1skhA2 LYS 5 H 0.07 0.39 -0.37 -0.55 8.42 7.96 1skhA2 LYS 5 HA 0.06 0.01 0.43 -0.75 4.32 4.06 1skhA2 LYS 5 HB2 0.05 0.19 -0.30 -0.04 1.87 1.77 1skhA2 LYS 5 HB3 0.07 -0.19 0.19 -0.04 1.79 1.82 1skhA2 LYS 5 HG2 0.04 -0.17 0.08 -0.04 1.46 1.37 1skhA2 LYS 5 HG3 0.04 0.11 0.11 -0.04 1.46 1.68 1skhA2 LYS 5 HD2 0.03 0.10 -0.01 -0.04 1.69 1.76 1skhA2 LYS 5 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 1skhA2 LYS 5 HE2 0.02 -0.08 0.02 -0.04 2.99 2.92 1skhA2 LYS 5 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1skhA2 ILE 6 H 0.06 0.14 0.05 -0.55 8.25 7.95 1skhA2 ILE 6 HA 0.09 0.14 0.30 -0.75 4.18 3.96 1skhA2 ILE 6 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1skhA2 ILE 6 HG12 -0.08 0.06 0.02 -0.04 1.49 1.45 1skhA2 ILE 6 HG13 0.00 -0.05 -0.05 -0.04 1.21 1.07 1skhA2 ILE 6 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 1skhA2 ILE 6 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1skhA2 GLY 7 H 0.07 -0.01 -0.48 -0.55 8.43 7.46 1skhA2 GLY 7 HA2 0.06 0.13 0.52 -0.51 4.01 4.22 1skhA2 GLY 7 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 1skhA2 SER 8 H 0.07 0.09 0.02 -0.55 8.46 8.09 1skhA2 SER 8 HA 0.04 0.02 0.35 -0.75 4.49 4.15 1skhA2 SER 8 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 1skhA2 SER 8 HB3 0.02 0.18 0.02 -0.04 3.93 4.11 1skhA2 TRP 9 H 0.22 0.33 -0.69 -0.55 7.97 7.28 1skhA2 TRP 9 HA -0.04 0.06 0.38 -0.75 4.62 4.26 1skhA2 TRP 9 HB2 -0.04 0.22 0.07 -0.04 3.23 3.44 1skhA2 TRP 9 HB3 -0.06 -0.00 0.07 -0.04 3.23 3.19 1skhA2 TRP 9 HD1 -0.02 0.14 -0.06 -0.04 7.22 7.24 1skhA2 TRP 9 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.09 1skhA2 TRP 9 HE3 -0.11 -0.01 -0.46 -0.04 7.59 6.97 1skhA2 TRP 9 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 1skhA2 TRP 9 HZ3 -0.07 -0.02 -0.05 -0.04 7.13 6.95 1skhA2 TRP 9 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.10 1skhA2 ILE 10 H 0.18 0.39 -0.01 -0.55 8.25 8.27 1skhA2 ILE 10 HA -0.09 0.01 0.37 -0.75 4.18 3.72 1skhA2 ILE 10 HB 0.01 0.17 0.25 -0.04 1.89 2.27 1skhA2 ILE 10 HG12 -0.01 0.03 0.15 -0.04 1.49 1.62 1skhA2 ILE 10 HG13 0.00 -0.00 0.11 -0.04 1.21 1.28 1skhA2 ILE 10 HG23 -0.31 -0.02 -0.08 -0.04 0.93 0.48 1skhA2 ILE 10 HD13 -0.12 -0.01 0.05 -0.04 0.88 0.76 1skhA2 LEU 11 H 0.01 0.36 -0.24 -0.55 8.37 7.95 1skhA2 LEU 11 HA 0.21 -0.01 0.39 -0.75 4.35 4.19 1skhA2 LEU 11 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1skhA2 LEU 11 HB3 0.07 0.04 -0.00 -0.04 1.64 1.70 1skhA2 LEU 11 HG 0.08 0.00 0.00 -0.04 1.64 1.69 1skhA2 LEU 11 HD13 0.16 -0.01 0.01 -0.04 0.93 1.05 1skhA2 LEU 11 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 1skhA2 VAL 12 H -0.06 0.78 -0.00 -0.55 8.24 8.41 1skhA2 VAL 12 HA -0.05 -0.06 0.37 -0.75 4.13 3.64 1skhA2 VAL 12 HB -0.39 0.14 0.24 -0.04 2.12 2.06 1skhA2 VAL 12 HG13 -0.38 -0.03 -0.05 -0.04 0.97 0.47 1skhA2 VAL 12 HG23 -0.14 -0.05 0.04 -0.04 0.95 0.77 1skhA2 LEU 13 H -0.11 0.55 -0.53 -0.55 8.37 7.73 1skhA2 LEU 13 HA -0.03 0.01 0.51 -0.75 4.35 4.08 1skhA2 LEU 13 HB2 0.34 -0.08 0.06 -0.04 1.64 1.91 1skhA2 LEU 13 HB3 0.05 0.10 0.17 -0.04 1.64 1.92 1skhA2 LEU 13 HG -0.67 0.05 0.04 -0.04 1.64 1.02 1skhA2 LEU 13 HD13 0.12 -0.04 -0.24 -0.04 0.93 0.73 1skhA2 LEU 13 HD23 -0.12 -0.04 0.02 -0.04 0.89 0.72 1skhA2 PHE 14 H -0.29 0.64 0.20 -0.55 8.34 8.34 1skhA2 PHE 14 HA 0.10 -0.01 0.39 -0.75 4.62 4.35 1skhA2 PHE 14 HB2 0.04 0.13 0.21 -0.04 3.15 3.49 1skhA2 PHE 14 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.97 1skhA2 PHE 14 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 1skhA2 PHE 14 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 1skhA2 PHE 14 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 1skhA2 VAL 15 H 0.23 0.78 -0.12 -0.55 8.24 8.57 1skhA2 VAL 15 HA 0.59 -0.01 0.35 -0.75 4.13 4.31 1skhA2 VAL 15 HB 0.10 0.14 0.04 -0.04 2.12 2.36 1skhA2 VAL 15 HG13 0.13 -0.02 -0.00 -0.04 0.97 1.04 1skhA2 VAL 15 HG23 0.23 -0.04 -0.09 -0.04 0.95 1.01 1skhA2 ALA 16 H 0.12 0.40 -0.65 -0.55 8.40 7.72 1skhA2 ALA 16 HA 0.04 0.06 0.62 -0.75 4.34 4.31 1skhA2 ALA 16 HB3 0.02 0.07 0.19 -0.04 1.41 1.65 1skhA2 MET 17 H 0.17 0.62 0.16 -0.55 8.47 8.87 1skhA2 MET 17 HA 0.11 0.08 0.52 -0.75 4.52 4.48 1skhA2 MET 17 HB2 0.19 0.08 0.12 -0.04 2.15 2.50 1skhA2 MET 17 HB3 0.17 -0.02 0.10 -0.04 2.03 2.24 1skhA2 MET 17 HG2 0.10 0.01 0.05 -0.04 2.63 2.75 1skhA2 MET 17 HG3 0.10 -0.00 0.00 -0.04 2.56 2.62 1skhA2 MET 17 HE3 0.09 -0.00 0.01 -0.04 2.10 2.15 1skhA2 TRP 18 H 0.29 0.11 -0.82 -0.55 7.97 7.00 1skhA2 TRP 18 HA 0.04 0.12 0.85 -0.75 4.62 4.87 1skhA2 TRP 18 HB2 0.07 -0.00 -0.04 -0.04 3.23 3.22 1skhA2 TRP 18 HB3 0.06 -0.01 0.05 -0.04 3.23 3.29 1skhA2 TRP 18 HD1 0.01 -0.01 0.15 -0.04 7.22 7.32 1skhA2 TRP 18 HE1 -0.00 -0.02 0.03 -0.04 10.20 10.17 1skhA2 TRP 18 HE3 0.04 -0.00 -0.07 -0.04 7.59 7.52 1skhA2 TRP 18 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.38 1skhA2 TRP 18 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 1skhA2 TRP 18 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1skhA2 SER 19 H 0.07 0.24 -0.16 -0.55 8.46 8.06 1skhA2 SER 19 HA -0.25 0.10 0.98 -0.75 4.49 4.57 1skhA2 SER 19 HB2 -0.11 0.39 0.21 -0.04 3.95 4.40 1skhA2 SER 19 HB3 -0.11 0.00 0.03 -0.04 3.93 3.81 1skhA2 ASP 20 H 0.04 0.42 0.11 -0.55 8.40 8.43 1skhA2 ASP 20 HA -0.01 0.11 0.55 -0.75 4.63 4.52 1skhA2 ASP 20 HB2 0.02 0.01 0.15 -0.04 2.71 2.86 1skhA2 ASP 20 HB3 0.05 -0.06 0.11 -0.04 2.70 2.76 1skhA2 VAL 21 H 0.01 -0.05 -0.97 -0.55 8.24 6.68 1skhA2 VAL 21 HA 0.03 0.28 0.84 -0.75 4.13 4.52 1skhA2 VAL 21 HB 0.08 -0.02 -0.01 -0.04 2.12 2.13 1skhA2 VAL 21 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 1skhA2 VAL 21 HG23 0.08 0.05 -0.09 -0.04 0.95 0.94 1skhA2 GLY 22 H 0.02 0.18 0.00 -0.55 8.43 8.09 1skhA2 GLY 22 HA2 0.00 0.07 0.28 -0.51 4.01 3.86 1skhA2 GLY 22 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1skhA2 LEU 23 H -0.09 0.13 -0.06 -0.55 8.37 7.81 1skhA2 LEU 23 HA -0.06 -0.05 0.33 -0.75 4.35 3.82 1skhA2 LEU 23 HB2 -0.11 0.22 0.17 -0.04 1.64 1.89 1skhA2 LEU 23 HB3 -0.07 0.02 0.05 -0.04 1.64 1.60 1skhA2 LEU 23 HG -0.13 -0.07 0.09 -0.04 1.64 1.49 1skhA2 LEU 23 HD13 -0.18 0.01 0.07 -0.04 0.93 0.78 1skhA2 LEU 23 HD23 -0.07 -0.00 0.07 -0.04 0.89 0.84 1skhA2 CYS 24 H -0.02 0.08 -1.29 -0.55 8.50 6.72 1skhA2 CYS 24 HA -0.02 -0.03 0.38 -0.75 4.58 4.16 1skhA2 CYS 24 HB2 -0.00 -0.18 -0.62 -0.04 2.97 2.13 1skhA2 CYS 24 HB3 0.00 -0.05 0.21 -0.04 2.97 3.09 1skhA2 LYS 25 H -0.02 0.60 0.01 -0.55 8.42 8.46 1skhA2 LYS 25 HA -0.01 0.04 0.45 -0.75 4.32 4.05 1skhA2 LYS 25 HB2 -0.00 0.23 -0.01 -0.04 1.87 2.05 1skhA2 LYS 25 HB3 -0.01 0.00 -0.00 -0.04 1.79 1.74 1skhA2 LYS 25 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 1skhA2 LYS 25 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1skhA2 LYS 25 HD2 -0.01 -0.10 0.04 -0.04 1.69 1.58 1skhA2 LYS 25 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1skhA2 LYS 25 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1skhA2 LYS 25 HE3 0.00 0.09 -0.00 -0.04 2.99 3.03 1skhA2 LYS 26 H -0.01 0.17 0.09 -0.55 8.42 8.11 1skhA2 LYS 26 HA -0.01 0.04 0.34 -0.75 4.32 3.93 1skhA2 LYS 26 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1skhA2 LYS 26 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1skhA2 LYS 26 HG2 -0.01 0.08 0.04 -0.04 1.46 1.53 1skhA2 LYS 26 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1skhA2 LYS 26 HD2 -0.02 0.01 -0.17 -0.04 1.69 1.46 1skhA2 LYS 26 HD3 -0.02 -0.01 -0.14 -0.04 1.68 1.48 1skhA2 LYS 26 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1skhA2 LYS 26 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1skhA2 ARG 27 H -0.02 0.03 -0.56 -0.55 8.46 7.35 1skhA2 ARG 27 HA -0.03 0.09 0.38 -0.75 4.34 4.03 1skhA2 ARG 27 HB2 -0.01 0.07 -0.10 -0.04 1.90 1.82 1skhA2 ARG 27 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 1skhA2 ARG 27 HG2 -0.02 0.09 0.12 -0.04 1.67 1.83 1skhA2 ARG 27 HG3 -0.01 0.18 0.02 -0.04 1.67 1.81 1skhA2 ARG 27 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1skhA2 ARG 27 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1skhA2 PRO 28 HA -0.02 0.12 0.55 -0.51 4.44 4.57 1skhA2 PRO 28 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 1skhA2 PRO 28 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 1skhA2 PRO 28 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1skhA2 PRO 28 HG3 -0.04 -0.02 0.02 -0.04 2.03 1.95 1skhA2 PRO 28 HD2 -0.04 0.11 0.19 -0.04 3.68 3.89 1skhA2 PRO 28 HD3 -0.04 0.02 0.08 -0.04 3.65 3.67 1skhA2 LYS 29 H -0.02 0.18 0.23 -0.55 8.42 8.26 1skhA2 LYS 29 HA -0.02 0.20 0.90 -0.75 4.32 4.64 1skhA2 LYS 29 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1skhA2 LYS 29 HB3 -0.02 0.06 -0.10 -0.04 1.79 1.70 1skhA2 LYS 29 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1skhA2 LYS 29 HG3 -0.01 -0.09 0.05 -0.04 1.46 1.37 1skhA2 LYS 29 HD2 -0.01 0.26 -0.13 -0.04 1.69 1.77 1skhA2 LYS 29 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 1skhA2 LYS 29 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1skhA2 LYS 29 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1skhA2 PRO 30 HA -0.02 0.15 0.35 -0.51 4.44 4.41 1skhA2 PRO 30 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1skhA2 PRO 30 HB3 -0.02 0.03 0.04 -0.04 2.02 2.04 1skhA2 PRO 30 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1skhA2 PRO 30 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1skhA2 PRO 30 HD2 -0.02 0.11 0.15 -0.04 3.68 3.88 1skhA2 PRO 30 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96