============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 -15.493 -3.653 -0.712 -99.200 -91.000 TRP6 2 1.020 -17.467 -2.360 -0.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwfA9 CYS 1 HA -0.34 -0.01 0.13 -0.75 4.58 3.60 2dwfA9 CYS 1 HB2 -0.57 -0.03 0.01 -0.04 2.97 2.34 2dwfA9 CYS 1 HB3 -1.53 -0.01 -0.05 -0.04 2.97 1.34 2dwfA9 TRP 2 H -0.47 0.20 0.12 -0.55 7.97 7.26 2dwfA9 TRP 2 HA 0.00 0.18 0.72 -0.75 4.62 4.77 2dwfA9 TRP 2 HB2 0.00 -0.05 0.17 -0.04 3.23 3.31 2dwfA9 TRP 2 HB3 0.00 0.13 0.08 -0.04 3.23 3.40 2dwfA9 TRP 2 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.03 2dwfA9 TRP 2 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.11 2dwfA9 TRP 2 HE3 0.00 0.11 -0.10 -0.04 7.59 7.55 2dwfA9 TRP 2 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.35 2dwfA9 TRP 2 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 2dwfA9 TRP 2 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 2dwfA9 LEU 3 H -0.00 0.20 0.10 -0.55 8.37 8.12 2dwfA9 LEU 3 HA 0.12 0.19 0.67 -0.75 4.35 4.57 2dwfA9 LEU 3 HB2 0.01 0.02 0.00 -0.04 1.64 1.64 2dwfA9 LEU 3 HB3 0.05 0.03 0.13 -0.04 1.64 1.81 2dwfA9 LEU 3 HG -0.06 -0.00 0.10 -0.04 1.64 1.64 2dwfA9 LEU 3 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2dwfA9 LEU 3 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.95 2dwfA9 CYS 4 H 0.05 0.13 -0.38 -0.55 8.50 7.76 2dwfA9 CYS 4 HA 0.02 0.08 0.29 -0.75 4.58 4.21 2dwfA9 CYS 4 HB2 0.04 0.12 0.01 -0.04 2.97 3.10 2dwfA9 CYS 4 HB3 0.04 -0.09 0.05 -0.04 2.97 2.93 2dwfA9 ARG 5 H 0.05 0.22 -0.05 -0.55 8.46 8.13 2dwfA9 ARG 5 HA 0.02 -0.00 0.31 -0.75 4.34 3.92 2dwfA9 ARG 5 HB2 0.02 0.04 0.05 -0.04 1.90 1.97 2dwfA9 ARG 5 HB3 0.04 0.04 0.10 -0.04 1.80 1.94 2dwfA9 ARG 5 HG2 0.04 -0.12 -0.15 -0.04 1.67 1.40 2dwfA9 ARG 5 HG3 0.03 0.04 -0.10 -0.04 1.67 1.60 2dwfA9 ARG 5 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 2dwfA9 ARG 5 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 2dwfA9 ALA 6 H 0.04 0.09 -0.91 -0.55 8.40 7.08 2dwfA9 ALA 6 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2dwfA9 ALA 6 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 2dwfA9 LEU 7 H 0.02 0.75 0.22 -0.55 8.37 8.81 2dwfA9 LEU 7 HA 0.01 0.08 0.61 -0.75 4.35 4.29 2dwfA9 LEU 7 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 2dwfA9 LEU 7 HB3 0.01 0.06 0.12 -0.04 1.64 1.79 2dwfA9 LEU 7 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 2dwfA9 LEU 7 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dwfA9 LEU 7 HD23 0.00 -0.03 -0.40 -0.04 0.89 0.43 2dwfA9 ILE 8 H 0.01 0.43 -0.34 -0.55 8.25 7.80 2dwfA9 ILE 8 HA 0.01 0.03 0.40 -0.75 4.18 3.87 2dwfA9 ILE 8 HB 0.01 -0.07 0.06 -0.04 1.89 1.84 2dwfA9 ILE 8 HG12 0.02 -0.13 0.13 -0.04 1.49 1.47 2dwfA9 ILE 8 HG13 0.01 0.16 0.01 -0.04 1.21 1.35 2dwfA9 ILE 8 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 2dwfA9 ILE 8 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2dwfA9 LYS 9 H 0.01 0.42 -0.33 -0.55 8.42 7.96 2dwfA9 LYS 9 HA 0.01 0.10 0.70 -0.75 4.32 4.37 2dwfA9 LYS 9 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 2dwfA9 LYS 9 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 2dwfA9 LYS 9 HG2 0.01 0.14 0.27 -0.04 1.46 1.84 2dwfA9 LYS 9 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 2dwfA9 LYS 9 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 2dwfA9 LYS 9 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2dwfA9 LYS 9 HE2 0.01 -0.16 -0.15 -0.04 2.99 2.65 2dwfA9 LYS 9 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2dwfA9 ARG 10 H 0.01 0.18 -0.35 -0.55 8.46 7.75 2dwfA9 ARG 10 HA 0.01 0.05 0.38 -0.75 4.34 4.02 2dwfA9 ARG 10 HB2 0.01 0.19 0.24 -0.04 1.90 2.30 2dwfA9 ARG 10 HB3 0.01 -0.03 0.10 -0.04 1.80 1.84 2dwfA9 ARG 10 HG2 0.01 0.29 0.14 -0.04 1.67 2.07 2dwfA9 ARG 10 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 2dwfA9 ARG 10 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2dwfA9 ARG 10 HD3 0.01 -0.01 0.05 -0.04 3.22 3.22 2dwfA9 ILE 11 H 0.01 0.11 -0.95 -0.55 8.25 6.87 2dwfA9 ILE 11 HA 0.00 0.09 0.54 -0.75 4.18 4.06 2dwfA9 ILE 11 HB 0.00 0.27 0.12 -0.04 1.89 2.24 2dwfA9 ILE 11 HG12 0.00 0.23 0.02 -0.04 1.49 1.71 2dwfA9 ILE 11 HG13 0.00 -0.15 0.00 -0.04 1.21 1.02 2dwfA9 ILE 11 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2dwfA9 ILE 11 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2dwfA9 GLN 12 H 0.01 0.07 -0.15 -0.55 8.47 7.85 2dwfA9 GLN 12 HA 0.00 0.06 0.32 -0.75 4.36 3.99 2dwfA9 GLN 12 HB2 0.01 0.02 0.40 -0.04 2.15 2.53 2dwfA9 GLN 12 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 2dwfA9 GLN 12 HG2 0.01 -0.08 0.08 -0.04 2.40 2.36 2dwfA9 GLN 12 HG3 0.00 -0.00 0.02 -0.04 2.39 2.37 2dwfA9 GLN 12 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2dwfA9 GLN 12 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.59 2dwfA9 ALA 13 H 0.00 0.43 -0.26 -0.55 8.40 8.03 2dwfA9 ALA 13 HA 0.00 0.06 0.36 -0.75 4.34 4.01 2dwfA9 ALA 13 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2dwfA9 MET 14 H 0.00 0.18 -0.38 -0.55 8.47 7.73 2dwfA9 MET 14 HA 0.00 -0.06 0.33 -0.75 4.52 4.04 2dwfA9 MET 14 HB2 0.00 -0.10 0.13 -0.04 2.15 2.13 2dwfA9 MET 14 HB3 0.00 0.16 0.28 -0.04 2.03 2.43 2dwfA9 MET 14 HG2 0.00 -0.21 0.09 -0.04 2.63 2.47 2dwfA9 MET 14 HG3 0.00 0.19 -0.23 -0.04 2.56 2.48 2dwfA9 MET 14 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.95 2dwfA9 ILE 15 H 0.00 0.45 -0.91 -0.55 8.25 7.24 2dwfA9 ILE 15 HA 0.00 0.06 0.67 -0.75 4.18 4.16 2dwfA9 ILE 15 HB 0.00 -0.21 -0.04 -0.04 1.89 1.60 2dwfA9 ILE 15 HG12 0.00 -0.10 -0.16 -0.04 1.49 1.20 2dwfA9 ILE 15 HG13 0.00 0.32 -0.06 -0.04 1.21 1.43 2dwfA9 ILE 15 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 2dwfA9 ILE 15 HD13 0.00 -0.03 -0.35 -0.04 0.88 0.46 2dwfA9 PRO 16 HA 0.00 0.18 0.53 -0.51 4.44 4.64 2dwfA9 PRO 16 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 2dwfA9 PRO 16 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2dwfA9 PRO 16 HG2 0.00 -0.13 0.18 -0.04 2.03 2.03 2dwfA9 PRO 16 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2dwfA9 PRO 16 HD2 0.00 0.00 0.22 -0.04 3.68 3.86 2dwfA9 PRO 16 HD3 0.00 0.41 0.09 -0.04 3.65 4.11 2dwfA9 LYS 17 H 0.00 0.08 0.09 -0.55 8.42 8.03 2dwfA9 LYS 17 HA 0.00 0.14 0.62 -0.75 4.32 4.33 2dwfA9 LYS 17 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 2dwfA9 LYS 17 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2dwfA9 LYS 17 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2dwfA9 LYS 17 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 2dwfA9 LYS 17 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2dwfA9 LYS 17 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2dwfA9 LYS 17 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2dwfA9 LYS 17 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2dwfA9 GLY 18 H 0.00 -0.10 -0.31 -0.55 8.43 7.48 2dwfA9 GLY 18 HA2 0.00 0.09 0.40 -0.51 4.01 4.00 2dwfA9 GLY 18 HA3 0.00 -0.06 0.28 -0.51 4.01 3.72 2dwfA9 GLY 19 H 0.00 0.06 0.09 -0.55 8.43 8.04 2dwfA9 GLY 19 HA2 0.00 -0.05 0.27 -0.51 4.01 3.72 2dwfA9 GLY 19 HA3 0.00 0.29 0.74 -0.51 4.01 4.53 2dwfA9 ARG 20 H 0.00 0.10 -0.03 -0.55 8.46 7.99 2dwfA9 ARG 20 HA 0.00 0.11 0.41 -0.75 4.34 4.10 2dwfA9 ARG 20 HB2 0.00 -0.09 -0.31 -0.04 1.90 1.46 2dwfA9 ARG 20 HB3 0.00 0.05 0.12 -0.04 1.80 1.94 2dwfA9 ARG 20 HG2 0.00 -0.05 0.09 -0.04 1.67 1.67 2dwfA9 ARG 20 HG3 0.00 0.17 0.35 -0.04 1.67 2.15 2dwfA9 ARG 20 HD2 0.00 0.06 0.03 -0.04 3.22 3.28 2dwfA9 ARG 20 HD3 0.00 -0.07 -0.00 -0.04 3.22 3.11 2dwfA9 MET 21 H 0.00 0.20 0.07 -0.55 8.47 8.19 2dwfA9 MET 21 HA 0.00 -0.09 0.41 -0.75 4.52 4.08 2dwfA9 MET 21 HB2 0.00 0.03 0.31 -0.04 2.15 2.45 2dwfA9 MET 21 HB3 0.00 0.12 -0.34 -0.04 2.03 1.77 2dwfA9 MET 21 HG2 0.00 0.02 -0.26 -0.04 2.63 2.35 2dwfA9 MET 21 HG3 0.00 -0.17 -0.18 -0.04 2.56 2.17 2dwfA9 MET 21 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2dwfA9 LEU 22 H 0.00 -0.08 0.17 -0.55 8.37 7.92 2dwfA9 LEU 22 HA 0.00 0.11 0.41 -0.75 4.35 4.12 2dwfA9 LEU 22 HB2 0.00 0.27 0.34 -0.04 1.64 2.21 2dwfA9 LEU 22 HB3 0.00 -0.08 -0.27 -0.04 1.64 1.26 2dwfA9 LEU 22 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 2dwfA9 LEU 22 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2dwfA9 LEU 22 HD23 0.00 -0.02 -0.23 -0.04 0.89 0.61 2dwfA9 PRO 23 HA 0.00 0.24 0.67 -0.51 4.44 4.84 2dwfA9 PRO 23 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 2dwfA9 PRO 23 HB3 0.00 0.14 0.04 -0.04 2.02 2.16 2dwfA9 PRO 23 HG2 0.00 0.14 0.06 -0.04 2.03 2.20 2dwfA9 PRO 23 HG3 0.00 0.14 0.01 -0.04 2.03 2.15 2dwfA9 PRO 23 HD2 0.00 -0.09 0.29 -0.04 3.68 3.84 2dwfA9 PRO 23 HD3 0.00 0.22 0.12 -0.04 3.65 3.95 2dwfA9 GLN 24 H 0.00 0.16 0.12 -0.55 8.47 8.20 2dwfA9 GLN 24 HA 0.01 0.12 0.52 -0.75 4.36 4.26 2dwfA9 GLN 24 HB2 0.01 0.08 -0.02 -0.04 2.15 2.18 2dwfA9 GLN 24 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2dwfA9 GLN 24 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 2dwfA9 GLN 24 HG3 0.01 -0.13 0.15 -0.04 2.39 2.38 2dwfA9 GLN 24 HE21 0.00 -0.08 0.02 -0.04 6.97 6.86 2dwfA9 GLN 24 HE22 0.01 0.10 -0.00 -0.04 7.69 7.75 2dwfA9 LEU 25 H 0.00 -0.02 -0.25 -0.55 8.37 7.56 2dwfA9 LEU 25 HA 0.00 0.20 0.54 -0.75 4.35 4.34 2dwfA9 LEU 25 HB2 0.00 0.02 -0.01 -0.04 1.64 1.60 2dwfA9 LEU 25 HB3 0.00 0.11 -0.01 -0.04 1.64 1.70 2dwfA9 LEU 25 HG 0.00 0.11 -0.03 -0.04 1.64 1.68 2dwfA9 LEU 25 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 2dwfA9 LEU 25 HD23 0.00 -0.04 0.00 -0.04 0.89 0.81 2dwfA9 VAL 26 H 0.00 0.04 -0.35 -0.55 8.24 7.38 2dwfA9 VAL 26 HA -0.00 0.17 0.55 -0.75 4.13 4.10 2dwfA9 VAL 26 HB -0.00 0.01 0.17 -0.04 2.12 2.26 2dwfA9 VAL 26 HG13 -0.00 0.00 -0.03 -0.04 0.97 0.90 2dwfA9 VAL 26 HG23 -0.00 -0.03 0.07 -0.04 0.95 0.95 2dwfA9 CYS 27 H 0.00 0.24 -0.29 -0.55 8.50 7.90 2dwfA9 CYS 27 HA -0.00 0.07 0.41 -0.75 4.58 4.30 2dwfA9 CYS 27 HB2 0.00 -0.07 0.07 -0.04 2.97 2.93 2dwfA9 CYS 27 HB3 0.01 0.23 0.61 -0.04 2.97 3.77 2dwfA9 ARG 28 H 0.01 0.56 -0.23 -0.55 8.46 8.25 2dwfA9 ARG 28 HA 0.01 -0.01 0.42 -0.75 4.34 4.02 2dwfA9 ARG 28 HB2 0.01 0.13 0.19 -0.04 1.90 2.18 2dwfA9 ARG 28 HB3 0.01 -0.00 0.07 -0.04 1.80 1.84 2dwfA9 ARG 28 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 2dwfA9 ARG 28 HG3 0.02 -0.16 0.10 -0.04 1.67 1.59 2dwfA9 ARG 28 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2dwfA9 ARG 28 HD3 0.01 -0.11 0.01 -0.04 3.22 3.10 2dwfA9 LEU 29 H 0.00 0.10 -0.96 -0.55 8.37 6.97 2dwfA9 LEU 29 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2dwfA9 LEU 29 HB2 -0.00 0.08 0.23 -0.04 1.64 1.91 2dwfA9 LEU 29 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 2dwfA9 LEU 29 HG 0.00 0.10 0.11 -0.04 1.64 1.81 2dwfA9 LEU 29 HD13 -0.00 -0.05 -0.06 -0.04 0.93 0.77 2dwfA9 LEU 29 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2dwfA9 VAL 30 H -0.00 0.35 -0.56 -0.55 8.24 7.47 2dwfA9 VAL 30 HA -0.02 0.11 0.67 -0.75 4.13 4.14 2dwfA9 VAL 30 HB -0.02 0.15 0.20 -0.04 2.12 2.41 2dwfA9 VAL 30 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 2dwfA9 VAL 30 HG23 -0.02 0.04 0.00 -0.04 0.95 0.93 2dwfA9 LEU 31 H 0.00 0.25 -0.05 -0.55 8.37 8.03 2dwfA9 LEU 31 HA 0.01 0.02 0.38 -0.75 4.35 4.01 2dwfA9 LEU 31 HB2 0.03 -0.19 0.11 -0.04 1.64 1.55 2dwfA9 LEU 31 HB3 0.02 0.12 0.29 -0.04 1.64 2.03 2dwfA9 LEU 31 HG 0.06 0.07 0.03 -0.04 1.64 1.76 2dwfA9 LEU 31 HD13 0.05 -0.04 0.03 -0.04 0.93 0.92 2dwfA9 LEU 31 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 2dwfA9 ARG 32 H 0.01 0.22 -0.68 -0.55 8.46 7.45 2dwfA9 ARG 32 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 2dwfA9 ARG 32 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 2dwfA9 ARG 32 HB3 -0.00 0.12 -0.03 -0.04 1.80 1.85 2dwfA9 ARG 32 HG2 0.01 -0.01 0.10 -0.04 1.67 1.73 2dwfA9 ARG 32 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 2dwfA9 ARG 32 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 2dwfA9 ARG 32 HD3 -0.00 0.05 -0.15 -0.04 3.22 3.08 2dwfA9 CYS 33 H -0.02 0.56 -0.62 -0.55 8.50 7.87 2dwfA9 CYS 33 HA -0.03 -0.09 0.34 -0.75 4.58 4.04 2dwfA9 CYS 33 HB2 -0.07 -0.10 0.15 -0.04 2.97 2.91 2dwfA9 CYS 33 HB3 -0.08 0.17 0.16 -0.04 2.97 3.18 2dwfA9 SER 34 H -0.03 0.18 0.12 -0.55 8.46 8.18 2dwfA9 SER 34 HA -0.02 0.04 0.20 -0.75 4.49 3.95 2dwfA9 SER 34 HB2 0.07 0.23 0.32 -0.04 3.95 4.53 2dwfA9 SER 34 HB3 0.03 0.10 -0.21 -0.04 3.93 3.81