============================================================================= 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 -15.017 -3.447 0.821 -99.200 -91.000 TRP6 2 1.020 -17.075 -2.515 1.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwfA6 CYS 1 HA -0.27 -0.07 0.15 -0.75 4.58 3.65 2dwfA6 CYS 1 HB2 -0.43 0.02 0.06 -0.04 2.97 2.58 2dwfA6 CYS 1 HB3 -0.39 0.01 0.17 -0.04 2.97 2.72 2dwfA6 TRP 2 H -0.19 0.19 0.04 -0.55 7.97 7.47 2dwfA6 TRP 2 HA 0.00 0.13 0.71 -0.75 4.62 4.70 2dwfA6 TRP 2 HB2 0.00 -0.06 0.24 -0.04 3.23 3.36 2dwfA6 TRP 2 HB3 0.00 0.12 0.08 -0.04 3.23 3.39 2dwfA6 TRP 2 HD1 0.00 -0.05 -0.10 -0.04 7.22 7.03 2dwfA6 TRP 2 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2dwfA6 TRP 2 HE3 0.00 0.02 -0.05 -0.04 7.59 7.52 2dwfA6 TRP 2 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 2dwfA6 TRP 2 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.07 2dwfA6 TRP 2 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2dwfA6 LEU 3 H 0.09 0.23 0.01 -0.55 8.37 8.16 2dwfA6 LEU 3 HA 0.13 0.21 0.66 -0.75 4.35 4.60 2dwfA6 LEU 3 HB2 0.05 0.01 -0.01 -0.04 1.64 1.65 2dwfA6 LEU 3 HB3 0.07 0.06 0.11 -0.04 1.64 1.83 2dwfA6 LEU 3 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 2dwfA6 LEU 3 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 2dwfA6 LEU 3 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 2dwfA6 CYS 4 H 0.10 0.12 -0.38 -0.55 8.50 7.79 2dwfA6 CYS 4 HA 0.04 0.08 0.26 -0.75 4.58 4.20 2dwfA6 CYS 4 HB2 0.08 0.10 0.02 -0.04 2.97 3.13 2dwfA6 CYS 4 HB3 0.05 -0.10 0.09 -0.04 2.97 2.97 2dwfA6 ARG 5 H 0.05 0.22 -0.04 -0.55 8.46 8.14 2dwfA6 ARG 5 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 2dwfA6 ARG 5 HB2 0.02 0.06 0.00 -0.04 1.90 1.93 2dwfA6 ARG 5 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 2dwfA6 ARG 5 HG2 0.02 0.07 0.01 -0.04 1.67 1.72 2dwfA6 ARG 5 HG3 0.05 -0.10 0.00 -0.04 1.67 1.58 2dwfA6 ARG 5 HD2 0.03 0.05 -0.33 -0.04 3.22 2.92 2dwfA6 ARG 5 HD3 0.01 0.04 -0.08 -0.04 3.22 3.14 2dwfA6 ALA 6 H 0.04 0.10 -0.97 -0.55 8.40 7.02 2dwfA6 ALA 6 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2dwfA6 ALA 6 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2dwfA6 LEU 7 H 0.03 0.78 0.19 -0.55 8.37 8.82 2dwfA6 LEU 7 HA 0.02 0.09 0.57 -0.75 4.35 4.27 2dwfA6 LEU 7 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 2dwfA6 LEU 7 HB3 0.02 0.08 0.12 -0.04 1.64 1.83 2dwfA6 LEU 7 HG 0.01 -0.03 -0.51 -0.04 1.64 1.07 2dwfA6 LEU 7 HD13 0.01 0.00 -0.06 -0.04 0.93 0.83 2dwfA6 LEU 7 HD23 0.02 -0.06 -0.06 -0.04 0.89 0.74 2dwfA6 ILE 8 H 0.02 0.38 -0.15 -0.55 8.25 7.94 2dwfA6 ILE 8 HA 0.01 0.06 0.45 -0.75 4.18 3.95 2dwfA6 ILE 8 HB 0.01 -0.00 0.11 -0.04 1.89 1.96 2dwfA6 ILE 8 HG12 0.02 -0.06 0.13 -0.04 1.49 1.54 2dwfA6 ILE 8 HG13 0.01 0.16 -0.08 -0.04 1.21 1.26 2dwfA6 ILE 8 HG23 0.01 -0.09 -0.03 -0.04 0.93 0.78 2dwfA6 ILE 8 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 2dwfA6 LYS 9 H 0.01 0.28 -0.52 -0.55 8.42 7.64 2dwfA6 LYS 9 HA 0.01 0.07 0.51 -0.75 4.32 4.16 2dwfA6 LYS 9 HB2 0.01 0.18 0.20 -0.04 1.87 2.22 2dwfA6 LYS 9 HB3 0.01 0.11 0.10 -0.04 1.79 1.96 2dwfA6 LYS 9 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2dwfA6 LYS 9 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2dwfA6 LYS 9 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2dwfA6 LYS 9 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2dwfA6 LYS 9 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.87 2dwfA6 LYS 9 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 2dwfA6 ARG 10 H 0.01 0.36 -0.13 -0.55 8.46 8.15 2dwfA6 ARG 10 HA 0.01 0.05 0.37 -0.75 4.34 4.02 2dwfA6 ARG 10 HB2 0.01 0.13 0.13 -0.04 1.90 2.13 2dwfA6 ARG 10 HB3 0.01 -0.02 0.10 -0.04 1.80 1.84 2dwfA6 ARG 10 HG2 0.01 0.30 0.25 -0.04 1.67 2.20 2dwfA6 ARG 10 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2dwfA6 ARG 10 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2dwfA6 ARG 10 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 2dwfA6 ILE 11 H 0.01 0.17 -0.81 -0.55 8.25 7.08 2dwfA6 ILE 11 HA 0.01 0.03 0.41 -0.75 4.18 3.87 2dwfA6 ILE 11 HB 0.01 0.02 0.23 -0.04 1.89 2.10 2dwfA6 ILE 11 HG12 0.01 -0.09 0.08 -0.04 1.49 1.45 2dwfA6 ILE 11 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 2dwfA6 ILE 11 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 2dwfA6 ILE 11 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2dwfA6 GLN 12 H 0.01 0.32 -0.12 -0.55 8.47 8.13 2dwfA6 GLN 12 HA 0.00 0.12 0.33 -0.75 4.36 4.07 2dwfA6 GLN 12 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2dwfA6 GLN 12 HB3 0.00 -0.04 0.18 -0.04 2.02 2.12 2dwfA6 GLN 12 HG2 0.00 -0.12 0.13 -0.04 2.40 2.37 2dwfA6 GLN 12 HG3 0.00 0.11 -0.13 -0.04 2.39 2.33 2dwfA6 GLN 12 HE21 0.00 0.05 -0.32 -0.04 6.97 6.66 2dwfA6 GLN 12 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.53 2dwfA6 ALA 13 H 0.00 0.26 -0.80 -0.55 8.40 7.32 2dwfA6 ALA 13 HA 0.00 0.01 0.42 -0.75 4.34 4.02 2dwfA6 ALA 13 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2dwfA6 MET 14 H 0.00 0.34 -0.20 -0.55 8.47 8.07 2dwfA6 MET 14 HA 0.00 -0.02 0.45 -0.75 4.52 4.20 2dwfA6 MET 14 HB2 0.00 -0.10 0.11 -0.04 2.15 2.12 2dwfA6 MET 14 HB3 0.00 -0.05 0.20 -0.04 2.03 2.15 2dwfA6 MET 14 HG2 0.00 -0.03 0.17 -0.04 2.63 2.73 2dwfA6 MET 14 HG3 0.00 0.09 -0.03 -0.04 2.56 2.58 2dwfA6 MET 14 HE3 0.00 -0.00 -0.06 -0.04 2.10 1.99 2dwfA6 ILE 15 H 0.00 0.32 -0.29 -0.55 8.25 7.73 2dwfA6 ILE 15 HA 0.00 0.07 0.33 -0.75 4.18 3.83 2dwfA6 ILE 15 HB 0.00 -0.31 -0.03 -0.04 1.89 1.52 2dwfA6 ILE 15 HG12 0.00 -0.04 -0.12 -0.04 1.49 1.29 2dwfA6 ILE 15 HG13 0.00 -0.07 -0.88 -0.04 1.21 0.22 2dwfA6 ILE 15 HG23 0.00 -0.01 0.21 -0.04 0.93 1.09 2dwfA6 ILE 15 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 2dwfA6 PRO 16 HA 0.00 0.15 0.65 -0.51 4.44 4.74 2dwfA6 PRO 16 HB2 0.00 0.02 0.02 -0.04 2.28 2.27 2dwfA6 PRO 16 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2dwfA6 PRO 16 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 2dwfA6 PRO 16 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2dwfA6 PRO 16 HD2 0.00 -0.01 0.27 -0.04 3.68 3.90 2dwfA6 PRO 16 HD3 0.00 0.26 0.20 -0.04 3.65 4.08 2dwfA6 LYS 17 H 0.00 0.12 0.12 -0.55 8.42 8.11 2dwfA6 LYS 17 HA 0.00 0.09 0.43 -0.75 4.32 4.09 2dwfA6 LYS 17 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 2dwfA6 LYS 17 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 2dwfA6 LYS 17 HG2 0.00 0.01 0.03 -0.04 1.46 1.45 2dwfA6 LYS 17 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 2dwfA6 LYS 17 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2dwfA6 LYS 17 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2dwfA6 LYS 17 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2dwfA6 LYS 17 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2dwfA6 GLY 18 H 0.00 -0.06 -0.40 -0.55 8.43 7.43 2dwfA6 GLY 18 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 2dwfA6 GLY 18 HA3 0.00 0.03 0.16 -0.51 4.01 3.69 2dwfA6 GLY 19 H 0.00 0.17 0.20 -0.55 8.43 8.26 2dwfA6 GLY 19 HA2 0.00 0.12 0.74 -0.51 4.01 4.36 2dwfA6 GLY 19 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 2dwfA6 ARG 20 H 0.00 0.08 0.13 -0.55 8.46 8.12 2dwfA6 ARG 20 HA 0.00 0.05 0.39 -0.75 4.34 4.03 2dwfA6 ARG 20 HB2 0.00 -0.04 -0.38 -0.04 1.90 1.45 2dwfA6 ARG 20 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.68 2dwfA6 ARG 20 HG2 0.00 -0.06 0.24 -0.04 1.67 1.81 2dwfA6 ARG 20 HG3 0.00 0.15 0.20 -0.04 1.67 1.98 2dwfA6 ARG 20 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.16 2dwfA6 ARG 20 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 2dwfA6 MET 21 H 0.00 0.20 0.19 -0.55 8.47 8.32 2dwfA6 MET 21 HA 0.00 0.01 0.36 -0.75 4.52 4.14 2dwfA6 MET 21 HB2 0.00 0.15 0.41 -0.04 2.15 2.67 2dwfA6 MET 21 HB3 0.00 -0.03 -0.32 -0.04 2.03 1.65 2dwfA6 MET 21 HG2 0.00 0.03 -0.24 -0.04 2.63 2.39 2dwfA6 MET 21 HG3 0.00 -0.19 0.20 -0.04 2.56 2.54 2dwfA6 MET 21 HE3 0.00 0.00 0.05 -0.04 2.10 2.12 2dwfA6 LEU 22 H 0.00 0.15 0.19 -0.55 8.37 8.17 2dwfA6 LEU 22 HA 0.00 0.34 1.01 -0.75 4.35 4.95 2dwfA6 LEU 22 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 2dwfA6 LEU 22 HB3 0.01 -0.27 0.14 -0.04 1.64 1.48 2dwfA6 LEU 22 HG 0.00 0.16 -0.07 -0.04 1.64 1.70 2dwfA6 LEU 22 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2dwfA6 LEU 22 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 2dwfA6 PRO 23 HA 0.01 0.19 0.66 -0.51 4.44 4.79 2dwfA6 PRO 23 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.18 2dwfA6 PRO 23 HB3 0.01 0.13 0.05 -0.04 2.02 2.17 2dwfA6 PRO 23 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2dwfA6 PRO 23 HG3 0.01 0.17 0.06 -0.04 2.03 2.22 2dwfA6 PRO 23 HD2 0.01 -0.03 0.28 -0.04 3.68 3.90 2dwfA6 PRO 23 HD3 0.01 0.30 0.31 -0.04 3.65 4.23 2dwfA6 GLN 24 H 0.01 0.26 0.02 -0.55 8.47 8.21 2dwfA6 GLN 24 HA 0.02 0.02 0.32 -0.75 4.36 3.96 2dwfA6 GLN 24 HB2 0.01 0.08 0.01 -0.04 2.15 2.21 2dwfA6 GLN 24 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2dwfA6 GLN 24 HG2 0.01 0.11 0.01 -0.04 2.40 2.49 2dwfA6 GLN 24 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 2dwfA6 GLN 24 HE21 0.01 0.07 -0.04 -0.04 6.97 6.96 2dwfA6 GLN 24 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 2dwfA6 LEU 25 H 0.01 0.06 -0.90 -0.55 8.37 7.00 2dwfA6 LEU 25 HA 0.01 0.20 0.69 -0.75 4.35 4.49 2dwfA6 LEU 25 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 2dwfA6 LEU 25 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 2dwfA6 LEU 25 HG 0.01 0.07 -0.00 -0.04 1.64 1.67 2dwfA6 LEU 25 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.63 2dwfA6 LEU 25 HD23 0.01 0.04 -0.02 -0.04 0.89 0.87 2dwfA6 VAL 26 H 0.01 0.15 0.03 -0.55 8.24 7.87 2dwfA6 VAL 26 HA 0.01 0.15 0.53 -0.75 4.13 4.06 2dwfA6 VAL 26 HB 0.00 0.03 -0.02 -0.04 2.12 2.10 2dwfA6 VAL 26 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 2dwfA6 VAL 26 HG23 0.01 0.04 0.17 -0.04 0.95 1.12 2dwfA6 CYS 27 H 0.01 0.74 -0.02 -0.55 8.50 8.68 2dwfA6 CYS 27 HA 0.01 0.09 0.34 -0.75 4.58 4.26 2dwfA6 CYS 27 HB2 0.02 -0.00 -0.06 -0.04 2.97 2.88 2dwfA6 CYS 27 HB3 0.01 0.28 -0.05 -0.04 2.97 3.17 2dwfA6 ARG 28 H 0.02 0.39 -0.35 -0.55 8.46 7.97 2dwfA6 ARG 28 HA 0.03 -0.04 0.38 -0.75 4.34 3.96 2dwfA6 ARG 28 HB2 0.02 0.15 0.16 -0.04 1.90 2.18 2dwfA6 ARG 28 HB3 0.02 -0.00 0.06 -0.04 1.80 1.83 2dwfA6 ARG 28 HG2 0.03 -0.08 0.08 -0.04 1.67 1.66 2dwfA6 ARG 28 HG3 0.02 -0.03 0.18 -0.04 1.67 1.81 2dwfA6 ARG 28 HD2 0.01 0.00 0.09 -0.04 3.22 3.28 2dwfA6 ARG 28 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 2dwfA6 LEU 29 H 0.01 0.26 -0.64 -0.55 8.37 7.45 2dwfA6 LEU 29 HA 0.01 0.02 0.36 -0.75 4.35 3.99 2dwfA6 LEU 29 HB2 0.01 0.27 0.16 -0.04 1.64 2.04 2dwfA6 LEU 29 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2dwfA6 LEU 29 HG 0.01 0.24 0.15 -0.04 1.64 1.99 2dwfA6 LEU 29 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 2dwfA6 LEU 29 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 2dwfA6 VAL 30 H 0.01 0.39 -0.50 -0.55 8.24 7.60 2dwfA6 VAL 30 HA -0.00 0.09 0.59 -0.75 4.13 4.06 2dwfA6 VAL 30 HB 0.00 0.11 0.23 -0.04 2.12 2.43 2dwfA6 VAL 30 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.73 2dwfA6 VAL 30 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 2dwfA6 LEU 31 H 0.02 0.30 -0.06 -0.55 8.37 8.07 2dwfA6 LEU 31 HA 0.03 0.01 0.40 -0.75 4.35 4.04 2dwfA6 LEU 31 HB2 0.07 -0.18 0.14 -0.04 1.64 1.62 2dwfA6 LEU 31 HB3 0.04 0.10 0.31 -0.04 1.64 2.05 2dwfA6 LEU 31 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 2dwfA6 LEU 31 HD13 0.07 -0.04 0.03 -0.04 0.93 0.95 2dwfA6 LEU 31 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 2dwfA6 ARG 32 H 0.01 0.33 -0.54 -0.55 8.46 7.71 2dwfA6 ARG 32 HA 0.02 -0.03 0.31 -0.75 4.34 3.89 2dwfA6 ARG 32 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 2dwfA6 ARG 32 HB3 0.00 0.26 0.04 -0.04 1.80 2.06 2dwfA6 ARG 32 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 2dwfA6 ARG 32 HG3 -0.00 0.07 -0.28 -0.04 1.67 1.42 2dwfA6 ARG 32 HD2 0.01 -0.03 0.11 -0.04 3.22 3.27 2dwfA6 ARG 32 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2dwfA6 CYS 33 H -0.01 0.57 -0.64 -0.55 8.50 7.86 2dwfA6 CYS 33 HA -0.03 -0.06 0.34 -0.75 4.58 4.08 2dwfA6 CYS 33 HB2 -0.05 -0.06 0.14 -0.04 2.97 2.96 2dwfA6 CYS 33 HB3 -0.06 0.10 0.12 -0.04 2.97 3.10 2dwfA6 SER 34 H -0.06 0.17 -0.22 -0.55 8.46 7.80 2dwfA6 SER 34 HA -0.07 0.00 0.26 -0.75 4.49 3.93 2dwfA6 SER 34 HB2 -0.14 -0.02 0.08 -0.04 3.95 3.83 2dwfA6 SER 34 HB3 -0.01 0.06 0.08 -0.04 3.93 4.01