============================================================================= 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 -9.453 5.427 -5.280 -99.200 -91.000 TRP6 9 1.020 -7.702 5.607 -6.834 -99.200 -91.000 PHE 14 1.000 -2.056 8.428 -2.499 -99.200 -91.000 TRP 18 1.040 6.987 1.601 -2.446 -99.200 -91.000 TRP6 18 1.020 5.741 0.769 -0.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skhA22 MET 1 HA 0.01 -0.05 0.21 -0.75 4.52 3.94 1skhA22 MET 1 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 1skhA22 MET 1 HB3 0.00 -0.01 0.11 -0.04 2.03 2.09 1skhA22 MET 1 HG2 0.01 0.01 -0.01 -0.04 2.63 2.60 1skhA22 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1skhA22 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1skhA22 VAL 2 H 0.02 0.14 0.14 -0.55 8.24 7.99 1skhA22 VAL 2 HA 0.00 0.29 0.90 -0.75 4.13 4.57 1skhA22 VAL 2 HB 0.02 -0.24 0.19 -0.04 2.12 2.04 1skhA22 VAL 2 HG13 -0.02 0.11 -0.08 -0.04 0.97 0.94 1skhA22 VAL 2 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.93 1skhA22 LYS 3 H 0.01 0.17 0.20 -0.55 8.42 8.24 1skhA22 LYS 3 HA 0.02 0.25 0.74 -0.75 4.32 4.57 1skhA22 LYS 3 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1skhA22 LYS 3 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1skhA22 LYS 3 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 1skhA22 LYS 3 HG3 0.01 -0.17 0.10 -0.04 1.46 1.36 1skhA22 LYS 3 HD2 0.01 0.03 -0.08 -0.04 1.69 1.60 1skhA22 LYS 3 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1skhA22 LYS 3 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 1skhA22 LYS 3 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1skhA22 SER 4 H 0.04 -0.00 0.04 -0.55 8.46 7.99 1skhA22 SER 4 HA 0.05 0.25 0.46 -0.75 4.49 4.49 1skhA22 SER 4 HB2 0.12 -0.16 0.04 -0.04 3.95 3.91 1skhA22 SER 4 HB3 0.11 0.01 -0.04 -0.04 3.93 3.96 1skhA22 LYS 5 H 0.05 0.07 -0.44 -0.55 8.42 7.55 1skhA22 LYS 5 HA 0.05 0.16 0.22 -0.75 4.32 3.99 1skhA22 LYS 5 HB2 0.03 0.13 -0.40 -0.04 1.87 1.59 1skhA22 LYS 5 HB3 0.04 0.05 0.31 -0.04 1.79 2.15 1skhA22 LYS 5 HG2 0.03 -0.08 0.16 -0.04 1.46 1.53 1skhA22 LYS 5 HG3 0.03 0.03 0.11 -0.04 1.46 1.58 1skhA22 LYS 5 HD2 0.02 0.05 -0.01 -0.04 1.69 1.71 1skhA22 LYS 5 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1skhA22 LYS 5 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 1skhA22 LYS 5 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 1skhA22 ILE 6 H 0.13 0.00 -0.32 -0.55 8.25 7.52 1skhA22 ILE 6 HA 0.41 0.04 0.36 -0.75 4.18 4.24 1skhA22 ILE 6 HB 0.10 0.30 0.16 -0.04 1.89 2.41 1skhA22 ILE 6 HG12 0.10 -0.19 -0.27 -0.04 1.49 1.09 1skhA22 ILE 6 HG13 0.10 0.13 -0.10 -0.04 1.21 1.30 1skhA22 ILE 6 HG23 0.22 0.00 -0.03 -0.04 0.93 1.08 1skhA22 ILE 6 HD13 0.17 0.02 -0.01 -0.04 0.88 1.02 1skhA22 GLY 7 H 0.04 1.03 -0.02 -0.55 8.43 8.93 1skhA22 GLY 7 HA2 -0.07 0.04 0.37 -0.51 4.01 3.84 1skhA22 GLY 7 HA3 -0.00 0.15 0.30 -0.51 4.01 3.94 1skhA22 SER 8 H 0.05 0.01 -0.95 -0.55 8.46 7.02 1skhA22 SER 8 HA 0.00 0.18 0.69 -0.75 4.49 4.61 1skhA22 SER 8 HB2 0.04 0.17 0.09 -0.04 3.95 4.21 1skhA22 SER 8 HB3 0.07 -0.14 0.03 -0.04 3.93 3.85 1skhA22 TRP 9 H 0.15 0.25 -0.21 -0.55 7.97 7.60 1skhA22 TRP 9 HA -0.05 0.14 0.56 -0.75 4.62 4.51 1skhA22 TRP 9 HB2 -0.04 0.04 0.07 -0.04 3.23 3.25 1skhA22 TRP 9 HB3 -0.04 -0.18 0.14 -0.04 3.23 3.11 1skhA22 TRP 9 HD1 -0.03 -0.13 0.09 -0.04 7.22 7.10 1skhA22 TRP 9 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1skhA22 TRP 9 HE3 -0.09 -0.03 -0.06 -0.04 7.59 7.38 1skhA22 TRP 9 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.33 1skhA22 TRP 9 HZ3 -0.09 0.02 -0.05 -0.04 7.13 6.97 1skhA22 TRP 9 HH2 -0.07 0.03 -0.03 -0.04 7.19 7.08 1skhA22 ILE 10 H -0.71 0.62 0.03 -0.55 8.25 7.64 1skhA22 ILE 10 HA -2.09 0.07 0.37 -0.75 4.18 1.78 1skhA22 ILE 10 HB -0.79 0.03 0.05 -0.04 1.89 1.14 1skhA22 ILE 10 HG12 -0.15 0.03 -0.02 -0.04 1.49 1.31 1skhA22 ILE 10 HG13 -1.50 -0.04 -0.00 -0.04 1.21 -0.37 1skhA22 ILE 10 HG23 -0.22 0.02 -0.03 -0.04 0.93 0.66 1skhA22 ILE 10 HD13 -0.56 0.00 0.00 -0.04 0.88 0.29 1skhA22 LEU 11 H -0.30 0.27 -0.42 -0.55 8.37 7.37 1skhA22 LEU 11 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1skhA22 LEU 11 HB2 -0.04 0.10 0.14 -0.04 1.64 1.80 1skhA22 LEU 11 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 1skhA22 LEU 11 HG 0.05 0.03 0.04 -0.04 1.64 1.72 1skhA22 LEU 11 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1skhA22 LEU 11 HD23 0.05 0.04 0.06 -0.04 0.89 0.99 1skhA22 VAL 12 H -0.09 0.40 -0.27 -0.55 8.24 7.73 1skhA22 VAL 12 HA 0.01 0.02 0.30 -0.75 4.13 3.71 1skhA22 VAL 12 HB 0.12 0.08 0.22 -0.04 2.12 2.49 1skhA22 VAL 12 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 1skhA22 VAL 12 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 1skhA22 LEU 13 H -0.38 0.27 -0.94 -0.55 8.37 6.77 1skhA22 LEU 13 HA 0.03 0.08 0.62 -0.75 4.35 4.32 1skhA22 LEU 13 HB2 0.04 -0.05 0.06 -0.04 1.64 1.66 1skhA22 LEU 13 HB3 -0.97 0.12 0.19 -0.04 1.64 0.94 1skhA22 LEU 13 HG -0.88 0.05 -0.02 -0.04 1.64 0.75 1skhA22 LEU 13 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 1skhA22 LEU 13 HD23 -0.60 -0.03 0.02 -0.04 0.89 0.25 1skhA22 PHE 14 H -0.52 0.54 0.22 -0.55 8.34 8.03 1skhA22 PHE 14 HA 0.03 0.02 0.47 -0.75 4.62 4.39 1skhA22 PHE 14 HB2 0.00 0.06 0.18 -0.04 3.15 3.35 1skhA22 PHE 14 HB3 0.02 -0.02 0.09 -0.04 3.06 3.11 1skhA22 PHE 14 HD2 -0.06 -0.03 -0.02 -0.04 7.28 7.12 1skhA22 PHE 14 HE2 -0.12 -0.02 -0.04 -0.04 7.38 7.16 1skhA22 PHE 14 HZ -0.14 -0.02 -0.01 -0.04 7.32 7.11 1skhA22 VAL 15 H 0.12 0.79 -0.23 -0.55 8.24 8.38 1skhA22 VAL 15 HA 0.47 0.08 0.66 -0.75 4.13 4.59 1skhA22 VAL 15 HB 0.21 -0.01 -0.02 -0.04 2.12 2.26 1skhA22 VAL 15 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1skhA22 VAL 15 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1skhA22 ALA 16 H 0.06 0.21 -0.58 -0.55 8.40 7.55 1skhA22 ALA 16 HA -0.04 0.08 0.63 -0.75 4.34 4.25 1skhA22 ALA 16 HB3 0.04 -0.01 0.24 -0.04 1.41 1.63 1skhA22 MET 17 H 0.12 0.46 -0.05 -0.55 8.47 8.45 1skhA22 MET 17 HA 0.07 0.11 0.53 -0.75 4.52 4.48 1skhA22 MET 17 HB2 0.14 0.12 0.14 -0.04 2.15 2.51 1skhA22 MET 17 HB3 0.17 0.04 0.04 -0.04 2.03 2.24 1skhA22 MET 17 HG2 0.10 -0.00 -0.00 -0.04 2.63 2.68 1skhA22 MET 17 HG3 0.09 -0.02 0.08 -0.04 2.56 2.66 1skhA22 MET 17 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.14 1skhA22 TRP 18 H 0.29 0.33 -0.19 -0.55 7.97 7.85 1skhA22 TRP 18 HA 0.02 0.06 0.46 -0.75 4.62 4.41 1skhA22 TRP 18 HB2 0.02 -0.01 0.11 -0.04 3.23 3.31 1skhA22 TRP 18 HB3 0.04 0.15 0.20 -0.04 3.23 3.57 1skhA22 TRP 18 HD1 0.01 -0.06 -0.02 -0.04 7.22 7.10 1skhA22 TRP 18 HE1 0.01 0.02 -0.06 -0.04 10.20 10.13 1skhA22 TRP 18 HE3 0.03 0.01 0.04 -0.04 7.59 7.62 1skhA22 TRP 18 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1skhA22 TRP 18 HZ3 0.02 -0.04 -0.01 -0.04 7.13 7.06 1skhA22 TRP 18 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1skhA22 SER 19 H -0.17 0.27 -0.52 -0.55 8.46 7.49 1skhA22 SER 19 HA -0.61 0.07 0.32 -0.75 4.49 3.52 1skhA22 SER 19 HB2 -0.21 0.09 0.17 -0.04 3.95 3.97 1skhA22 SER 19 HB3 -0.21 -0.04 -0.00 -0.04 3.93 3.63 1skhA22 ASP 20 H -0.01 0.17 -0.86 -0.55 8.40 7.15 1skhA22 ASP 20 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1skhA22 ASP 20 HB2 0.02 0.13 0.17 -0.04 2.71 2.99 1skhA22 ASP 20 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 1skhA22 VAL 21 H 0.09 0.35 -0.04 -0.55 8.24 8.09 1skhA22 VAL 21 HA 0.06 0.10 0.44 -0.75 4.13 3.98 1skhA22 VAL 21 HB 0.20 0.06 0.10 -0.04 2.12 2.44 1skhA22 VAL 21 HG13 0.08 -0.02 0.05 -0.04 0.97 1.04 1skhA22 VAL 21 HG23 0.11 -0.01 0.04 -0.04 0.95 1.05 1skhA22 GLY 22 H 0.06 0.34 -0.58 -0.55 8.43 7.71 1skhA22 GLY 22 HA2 0.10 0.10 0.66 -0.51 4.01 4.36 1skhA22 GLY 22 HA3 0.11 0.00 0.29 -0.51 4.01 3.90 1skhA22 LEU 23 H 0.03 0.19 -0.69 -0.55 8.37 7.35 1skhA22 LEU 23 HA 0.00 0.07 0.44 -0.75 4.35 4.10 1skhA22 LEU 23 HB2 -0.04 0.29 -0.27 -0.04 1.64 1.57 1skhA22 LEU 23 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 1skhA22 LEU 23 HG -0.01 -0.07 -0.02 -0.04 1.64 1.50 1skhA22 LEU 23 HD13 -0.03 -0.00 0.09 -0.04 0.93 0.95 1skhA22 LEU 23 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1skhA22 CYS 24 H 0.01 0.68 0.10 -0.55 8.50 8.74 1skhA22 CYS 24 HA 0.01 0.12 0.73 -0.75 4.58 4.69 1skhA22 CYS 24 HB2 0.01 0.01 0.16 -0.04 2.97 3.11 1skhA22 CYS 24 HB3 0.01 0.00 0.24 -0.04 2.97 3.19 1skhA22 LYS 25 H 0.02 0.20 -0.16 -0.55 8.42 7.92 1skhA22 LYS 25 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1skhA22 LYS 25 HB2 0.03 0.25 -0.09 -0.04 1.87 2.01 1skhA22 LYS 25 HB3 0.03 -0.00 -0.12 -0.04 1.79 1.66 1skhA22 LYS 25 HG2 0.02 -0.04 0.12 -0.04 1.46 1.52 1skhA22 LYS 25 HG3 0.03 -0.02 0.09 -0.04 1.46 1.51 1skhA22 LYS 25 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1skhA22 LYS 25 HD3 0.03 -0.00 -0.15 -0.04 1.68 1.52 1skhA22 LYS 25 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1skhA22 LYS 25 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1skhA22 LYS 26 H 0.02 0.11 -0.07 -0.55 8.42 7.92 1skhA22 LYS 26 HA 0.01 0.19 0.85 -0.75 4.32 4.63 1skhA22 LYS 26 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1skhA22 LYS 26 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1skhA22 LYS 26 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 1skhA22 LYS 26 HG3 0.03 0.02 -0.08 -0.04 1.46 1.38 1skhA22 LYS 26 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1skhA22 LYS 26 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1skhA22 LYS 26 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1skhA22 LYS 26 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1skhA22 ARG 27 H 0.01 0.21 0.05 -0.55 8.46 8.19 1skhA22 ARG 27 HA 0.01 0.04 0.35 -0.75 4.34 3.99 1skhA22 ARG 27 HB2 0.01 0.01 -0.42 -0.04 1.90 1.46 1skhA22 ARG 27 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.65 1skhA22 ARG 27 HG2 0.00 -0.08 0.11 -0.04 1.67 1.67 1skhA22 ARG 27 HG3 0.01 0.22 0.25 -0.04 1.67 2.11 1skhA22 ARG 27 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 1skhA22 ARG 27 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 1skhA22 PRO 28 HA 0.00 0.08 0.58 -0.51 4.44 4.59 1skhA22 PRO 28 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 1skhA22 PRO 28 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1skhA22 PRO 28 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1skhA22 PRO 28 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1skhA22 PRO 28 HD2 0.01 -0.05 0.16 -0.04 3.68 3.76 1skhA22 PRO 28 HD3 0.01 0.18 0.02 -0.04 3.65 3.82 1skhA22 LYS 29 H 0.00 0.09 0.18 -0.55 8.42 8.14 1skhA22 LYS 29 HA 0.00 0.16 0.50 -0.75 4.32 4.22 1skhA22 LYS 29 HB2 -0.00 -0.04 0.20 -0.04 1.87 1.98 1skhA22 LYS 29 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 1skhA22 LYS 29 HG2 -0.01 0.04 0.07 -0.04 1.46 1.51 1skhA22 LYS 29 HG3 -0.01 0.04 0.06 -0.04 1.46 1.50 1skhA22 LYS 29 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1skhA22 LYS 29 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1skhA22 LYS 29 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1skhA22 LYS 29 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1skhA22 PRO 30 HA 0.01 0.18 0.33 -0.51 4.44 4.45 1skhA22 PRO 30 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 1skhA22 PRO 30 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1skhA22 PRO 30 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 1skhA22 PRO 30 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1skhA22 PRO 30 HD2 0.01 -0.02 0.08 -0.04 3.68 3.71 1skhA22 PRO 30 HD3 0.00 0.09 0.18 -0.04 3.65 3.88