============================================================================= 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 -8.731 0.600 -6.065 -99.200 -91.000 TRP6 9 1.020 -6.692 0.596 -7.231 -99.200 -91.000 PHE 14 1.000 -0.749 8.606 -2.243 -99.200 -91.000 TRP 18 1.040 7.346 1.943 -2.603 -99.200 -91.000 TRP6 18 1.020 6.359 0.761 -0.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA20 MET 1 HA 0.00 -0.03 0.16 -0.75 4.52 3.91 1skhA20 MET 1 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1skhA20 MET 1 HB3 -0.00 -0.02 0.16 -0.04 2.03 2.12 1skhA20 MET 1 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.61 1skhA20 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 1skhA20 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1skhA20 VAL 2 H 0.00 0.28 0.14 -0.55 8.24 8.11 1skhA20 VAL 2 HA 0.00 0.15 0.72 -0.75 4.13 4.24 1skhA20 VAL 2 HB 0.00 0.12 -0.03 -0.04 2.12 2.18 1skhA20 VAL 2 HG13 0.01 0.04 -0.17 -0.04 0.97 0.81 1skhA20 VAL 2 HG23 0.02 -0.04 -0.27 -0.04 0.95 0.61 1skhA20 LYS 3 H 0.01 0.11 0.15 -0.55 8.42 8.14 1skhA20 LYS 3 HA 0.01 0.21 0.72 -0.75 4.32 4.51 1skhA20 LYS 3 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1skhA20 LYS 3 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 1skhA20 LYS 3 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.38 1skhA20 LYS 3 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1skhA20 LYS 3 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1skhA20 LYS 3 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1skhA20 LYS 3 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1skhA20 LYS 3 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1skhA20 SER 4 H 0.02 0.10 0.04 -0.55 8.46 8.07 1skhA20 SER 4 HA 0.03 0.17 0.47 -0.75 4.49 4.41 1skhA20 SER 4 HB2 0.04 -0.17 0.06 -0.04 3.95 3.84 1skhA20 SER 4 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 1skhA20 LYS 5 H 0.04 0.30 0.13 -0.55 8.42 8.34 1skhA20 LYS 5 HA 0.06 0.13 0.62 -0.75 4.32 4.37 1skhA20 LYS 5 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 1skhA20 LYS 5 HB3 0.08 0.07 -0.01 -0.04 1.79 1.90 1skhA20 LYS 5 HG2 0.05 0.00 0.08 -0.04 1.46 1.55 1skhA20 LYS 5 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1skhA20 LYS 5 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 1skhA20 LYS 5 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1skhA20 LYS 5 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1skhA20 LYS 5 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 1skhA20 ILE 6 H 0.07 0.05 -0.13 -0.55 8.25 7.68 1skhA20 ILE 6 HA 0.15 0.21 0.57 -0.75 4.18 4.35 1skhA20 ILE 6 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 1skhA20 ILE 6 HG12 0.02 0.07 0.01 -0.04 1.49 1.56 1skhA20 ILE 6 HG13 0.06 -0.09 -0.06 -0.04 1.21 1.08 1skhA20 ILE 6 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1skhA20 ILE 6 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1skhA20 GLY 7 H 0.08 0.03 -0.40 -0.55 8.43 7.59 1skhA20 GLY 7 HA2 0.09 0.21 0.63 -0.51 4.01 4.42 1skhA20 GLY 7 HA3 0.06 0.08 0.26 -0.51 4.01 3.90 1skhA20 SER 8 H 0.07 0.42 0.06 -0.55 8.46 8.47 1skhA20 SER 8 HA 0.02 0.05 0.36 -0.75 4.49 4.17 1skhA20 SER 8 HB2 0.03 0.10 0.23 -0.04 3.95 4.26 1skhA20 SER 8 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 1skhA20 TRP 9 H 0.27 0.11 -1.06 -0.55 7.97 6.74 1skhA20 TRP 9 HA 0.02 0.02 0.30 -0.75 4.62 4.21 1skhA20 TRP 9 HB2 0.02 0.09 -0.06 -0.04 3.23 3.24 1skhA20 TRP 9 HB3 0.03 0.06 -0.10 -0.04 3.23 3.18 1skhA20 TRP 9 HD1 0.01 0.06 0.02 -0.04 7.22 7.27 1skhA20 TRP 9 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 1skhA20 TRP 9 HE3 0.05 -0.04 -0.20 -0.04 7.59 7.37 1skhA20 TRP 9 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1skhA20 TRP 9 HZ3 0.04 0.00 -0.16 -0.04 7.13 6.97 1skhA20 TRP 9 HH2 0.01 0.04 -0.05 -0.04 7.19 7.15 1skhA20 ILE 10 H 0.21 0.86 -0.26 -0.55 8.25 8.52 1skhA20 ILE 10 HA 0.29 0.02 0.35 -0.75 4.18 4.09 1skhA20 ILE 10 HB 0.13 0.05 0.16 -0.04 1.89 2.19 1skhA20 ILE 10 HG12 0.07 0.00 -0.01 -0.04 1.49 1.51 1skhA20 ILE 10 HG13 0.13 -0.05 -0.13 -0.04 1.21 1.12 1skhA20 ILE 10 HG23 0.00 -0.06 0.00 -0.04 0.93 0.83 1skhA20 ILE 10 HD13 0.26 -0.00 0.05 -0.04 0.88 1.15 1skhA20 LEU 11 H 0.01 0.42 -0.22 -0.55 8.37 8.04 1skhA20 LEU 11 HA -0.13 0.01 0.48 -0.75 4.35 3.96 1skhA20 LEU 11 HB2 -0.07 0.19 0.21 -0.04 1.64 1.93 1skhA20 LEU 11 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 1skhA20 LEU 11 HG -0.09 0.02 0.04 -0.04 1.64 1.57 1skhA20 LEU 11 HD13 -0.14 -0.00 0.04 -0.04 0.93 0.78 1skhA20 LEU 11 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.61 1skhA20 VAL 12 H -0.11 0.27 -0.09 -0.55 8.24 7.76 1skhA20 VAL 12 HA -0.19 0.00 0.34 -0.75 4.13 3.53 1skhA20 VAL 12 HB -1.08 0.15 0.16 -0.04 2.12 1.32 1skhA20 VAL 12 HG13 -1.15 -0.01 -0.02 -0.04 0.97 -0.25 1skhA20 VAL 12 HG23 -0.50 -0.01 0.02 -0.04 0.95 0.41 1skhA20 LEU 13 H 0.22 0.38 -0.74 -0.55 8.37 7.69 1skhA20 LEU 13 HA 0.31 0.07 0.58 -0.75 4.35 4.55 1skhA20 LEU 13 HB2 0.39 -0.04 0.05 -0.04 1.64 1.99 1skhA20 LEU 13 HB3 0.42 0.12 0.17 -0.04 1.64 2.31 1skhA20 LEU 13 HG 0.37 0.04 -0.07 -0.04 1.64 1.94 1skhA20 LEU 13 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 1skhA20 LEU 13 HD23 0.24 -0.02 0.03 -0.04 0.89 1.10 1skhA20 PHE 14 H 0.57 0.49 0.18 -0.55 8.34 9.02 1skhA20 PHE 14 HA 0.11 0.01 0.45 -0.75 4.62 4.44 1skhA20 PHE 14 HB2 0.07 0.16 0.30 -0.04 3.15 3.65 1skhA20 PHE 14 HB3 0.09 -0.02 0.03 -0.04 3.06 3.12 1skhA20 PHE 14 HD2 0.06 0.12 0.10 -0.04 7.28 7.51 1skhA20 PHE 14 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1skhA20 PHE 14 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 1skhA20 VAL 15 H 0.23 0.58 -0.20 -0.55 8.24 8.29 1skhA20 VAL 15 HA 0.52 0.07 0.53 -0.75 4.13 4.49 1skhA20 VAL 15 HB 0.08 -0.00 0.05 -0.04 2.12 2.21 1skhA20 VAL 15 HG13 0.27 -0.00 -0.03 -0.04 0.97 1.17 1skhA20 VAL 15 HG23 0.00 0.05 -0.07 -0.04 0.95 0.90 1skhA20 ALA 16 H 0.12 0.20 -0.67 -0.55 8.40 7.50 1skhA20 ALA 16 HA -0.03 0.10 0.69 -0.75 4.34 4.34 1skhA20 ALA 16 HB3 0.10 0.02 0.20 -0.04 1.41 1.69 1skhA20 MET 17 H 0.11 0.76 0.12 -0.55 8.47 8.92 1skhA20 MET 17 HA 0.04 0.10 0.52 -0.75 4.52 4.43 1skhA20 MET 17 HB2 0.03 0.14 0.12 -0.04 2.15 2.39 1skhA20 MET 17 HB3 0.02 0.02 0.00 -0.04 2.03 2.04 1skhA20 MET 17 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 1skhA20 MET 17 HG3 0.01 -0.01 -0.00 -0.04 2.56 2.52 1skhA20 MET 17 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1skhA20 TRP 18 H 0.26 0.54 -0.06 -0.55 7.97 8.16 1skhA20 TRP 18 HA -0.01 0.05 0.39 -0.75 4.62 4.30 1skhA20 TRP 18 HB2 0.01 -0.02 0.12 -0.04 3.23 3.29 1skhA20 TRP 18 HB3 0.02 0.17 0.18 -0.04 3.23 3.57 1skhA20 TRP 18 HD1 0.00 -0.04 0.11 -0.04 7.22 7.25 1skhA20 TRP 18 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.16 1skhA20 TRP 18 HE3 0.03 -0.01 0.02 -0.04 7.59 7.59 1skhA20 TRP 18 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.39 1skhA20 TRP 18 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.06 1skhA20 TRP 18 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.13 1skhA20 SER 19 H -0.09 0.14 -0.90 -0.55 8.46 7.06 1skhA20 SER 19 HA -0.45 0.14 0.70 -0.75 4.49 4.13 1skhA20 SER 19 HB2 -0.36 0.32 0.13 -0.04 3.95 4.00 1skhA20 SER 19 HB3 -0.19 0.04 -0.01 -0.04 3.93 3.73 1skhA20 ASP 20 H -0.02 0.18 -0.37 -0.55 8.40 7.64 1skhA20 ASP 20 HA -0.03 0.13 0.73 -0.75 4.63 4.71 1skhA20 ASP 20 HB2 0.02 0.00 0.23 -0.04 2.71 2.92 1skhA20 ASP 20 HB3 0.01 -0.07 0.16 -0.04 2.70 2.75 1skhA20 VAL 21 H 0.02 0.08 -0.47 -0.55 8.24 7.32 1skhA20 VAL 21 HA 0.03 0.19 0.87 -0.75 4.13 4.46 1skhA20 VAL 21 HB 0.12 0.05 0.05 -0.04 2.12 2.30 1skhA20 VAL 21 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 1skhA20 VAL 21 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1skhA20 GLY 22 H 0.00 0.14 -0.30 -0.55 8.43 7.72 1skhA20 GLY 22 HA2 0.05 0.10 0.57 -0.51 4.01 4.23 1skhA20 GLY 22 HA3 0.03 0.09 0.36 -0.51 4.01 3.99 1skhA20 LEU 23 H 0.01 0.10 -0.92 -0.55 8.37 7.01 1skhA20 LEU 23 HA -0.01 0.23 0.75 -0.75 4.35 4.57 1skhA20 LEU 23 HB2 -0.03 0.11 -0.27 -0.04 1.64 1.41 1skhA20 LEU 23 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1skhA20 LEU 23 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 1skhA20 LEU 23 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1skhA20 LEU 23 HD23 -0.03 0.06 0.05 -0.04 0.89 0.92 1skhA20 CYS 24 H 0.00 0.23 -0.12 -0.55 8.50 8.06 1skhA20 CYS 24 HA 0.00 0.19 0.80 -0.75 4.58 4.82 1skhA20 CYS 24 HB2 0.00 0.00 0.09 -0.04 2.97 3.03 1skhA20 CYS 24 HB3 0.00 0.04 0.25 -0.04 2.97 3.22 1skhA20 LYS 25 H 0.01 0.21 -0.30 -0.55 8.42 7.78 1skhA20 LYS 25 HA 0.01 0.02 0.32 -0.75 4.32 3.92 1skhA20 LYS 25 HB2 0.01 0.11 0.45 -0.04 1.87 2.40 1skhA20 LYS 25 HB3 0.02 0.10 -0.31 -0.04 1.79 1.56 1skhA20 LYS 25 HG2 0.02 0.01 -0.30 -0.04 1.46 1.16 1skhA20 LYS 25 HG3 0.02 -0.06 0.08 -0.04 1.46 1.45 1skhA20 LYS 25 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1skhA20 LYS 25 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1skhA20 LYS 25 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1skhA20 LYS 25 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1skhA20 LYS 26 H 0.02 0.08 -0.26 -0.55 8.42 7.70 1skhA20 LYS 26 HA 0.02 0.21 0.79 -0.75 4.32 4.58 1skhA20 LYS 26 HB2 0.04 -0.03 0.02 -0.04 1.87 1.85 1skhA20 LYS 26 HB3 0.03 0.08 0.11 -0.04 1.79 1.96 1skhA20 LYS 26 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1skhA20 LYS 26 HG3 0.03 0.03 -0.01 -0.04 1.46 1.48 1skhA20 LYS 26 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1skhA20 LYS 26 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 1skhA20 LYS 26 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1skhA20 LYS 26 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.98 1skhA20 ARG 27 H 0.01 0.26 -0.43 -0.55 8.46 7.75 1skhA20 ARG 27 HA 0.01 0.27 0.93 -0.75 4.34 4.80 1skhA20 ARG 27 HB2 0.00 0.08 -0.04 -0.04 1.90 1.91 1skhA20 ARG 27 HB3 0.00 0.01 -0.07 -0.04 1.80 1.70 1skhA20 ARG 27 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.48 1skhA20 ARG 27 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.32 1skhA20 ARG 27 HD2 0.00 0.05 -0.11 -0.04 3.22 3.12 1skhA20 ARG 27 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.08 1skhA20 PRO 28 HA 0.01 0.02 0.53 -0.51 4.44 4.49 1skhA20 PRO 28 HB2 0.00 0.15 0.03 -0.04 2.28 2.42 1skhA20 PRO 28 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1skhA20 PRO 28 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1skhA20 PRO 28 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 1skhA20 PRO 28 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 1skhA20 PRO 28 HD3 0.01 0.19 0.22 -0.04 3.65 4.02 1skhA20 LYS 29 H 0.01 0.17 0.23 -0.55 8.42 8.27 1skhA20 LYS 29 HA 0.00 0.06 0.44 -0.75 4.32 4.07 1skhA20 LYS 29 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 1skhA20 LYS 29 HB3 0.00 -0.03 0.01 -0.04 1.79 1.74 1skhA20 LYS 29 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1skhA20 LYS 29 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1skhA20 LYS 29 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1skhA20 LYS 29 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1skhA20 LYS 29 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1skhA20 LYS 29 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1skhA20 PRO 30 HA 0.00 0.16 0.32 -0.51 4.44 4.41 1skhA20 PRO 30 HB2 0.00 0.03 0.04 -0.04 2.28 2.32 1skhA20 PRO 30 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1skhA20 PRO 30 HG2 0.00 0.04 0.03 -0.04 2.03 2.07 1skhA20 PRO 30 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1skhA20 PRO 30 HD2 0.01 0.01 0.09 -0.04 3.68 3.74 1skhA20 PRO 30 HD3 0.01 0.10 0.18 -0.04 3.65 3.90