============================================================================= 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 -14.287 -2.687 -1.056 -99.200 -91.000 TRP6 2 1.020 -16.377 -1.628 -0.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwfA12 CYS 1 HA -0.33 -0.01 0.14 -0.75 4.58 3.63 2dwfA12 CYS 1 HB2 -1.64 -0.07 0.03 -0.04 2.97 1.24 2dwfA12 CYS 1 HB3 -0.56 0.32 0.24 -0.04 2.97 2.93 2dwfA12 TRP 2 H -0.27 0.19 0.05 -0.55 7.97 7.40 2dwfA12 TRP 2 HA 0.00 0.05 0.50 -0.75 4.62 4.42 2dwfA12 TRP 2 HB2 0.00 -0.10 0.23 -0.04 3.23 3.32 2dwfA12 TRP 2 HB3 0.00 0.18 0.13 -0.04 3.23 3.50 2dwfA12 TRP 2 HD1 0.00 -0.06 -0.15 -0.04 7.22 6.97 2dwfA12 TRP 2 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.09 2dwfA12 TRP 2 HE3 0.00 0.07 -0.03 -0.04 7.59 7.58 2dwfA12 TRP 2 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 2dwfA12 TRP 2 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 2dwfA12 TRP 2 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.11 2dwfA12 LEU 3 H 0.06 0.24 0.06 -0.55 8.37 8.18 2dwfA12 LEU 3 HA 0.14 0.20 0.63 -0.75 4.35 4.56 2dwfA12 LEU 3 HB2 0.04 0.00 -0.00 -0.04 1.64 1.64 2dwfA12 LEU 3 HB3 0.07 0.07 0.06 -0.04 1.64 1.80 2dwfA12 LEU 3 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2dwfA12 LEU 3 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2dwfA12 LEU 3 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 2dwfA12 CYS 4 H 0.09 0.11 -0.45 -0.55 8.50 7.71 2dwfA12 CYS 4 HA 0.04 0.03 0.22 -0.75 4.58 4.12 2dwfA12 CYS 4 HB2 0.08 0.11 -0.01 -0.04 2.97 3.11 2dwfA12 CYS 4 HB3 0.05 0.01 0.01 -0.04 2.97 3.00 2dwfA12 ARG 5 H 0.05 0.21 -0.06 -0.55 8.46 8.11 2dwfA12 ARG 5 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2dwfA12 ARG 5 HB2 0.02 0.06 -0.04 -0.04 1.90 1.90 2dwfA12 ARG 5 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 2dwfA12 ARG 5 HG2 0.03 0.09 0.02 -0.04 1.67 1.77 2dwfA12 ARG 5 HG3 0.06 -0.12 -0.09 -0.04 1.67 1.48 2dwfA12 ARG 5 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 2dwfA12 ARG 5 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2dwfA12 ALA 6 H 0.04 0.17 -0.38 -0.55 8.40 7.68 2dwfA12 ALA 6 HA 0.02 0.01 0.53 -0.75 4.34 4.14 2dwfA12 ALA 6 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2dwfA12 LEU 7 H 0.03 1.16 -0.17 -0.55 8.37 8.84 2dwfA12 LEU 7 HA 0.02 0.11 0.59 -0.75 4.35 4.31 2dwfA12 LEU 7 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.58 2dwfA12 LEU 7 HB3 0.03 0.12 0.12 -0.04 1.64 1.86 2dwfA12 LEU 7 HG 0.01 0.03 -0.31 -0.04 1.64 1.33 2dwfA12 LEU 7 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.74 2dwfA12 LEU 7 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2dwfA12 ILE 8 H 0.02 0.31 0.07 -0.55 8.25 8.09 2dwfA12 ILE 8 HA 0.01 0.20 0.66 -0.75 4.18 4.29 2dwfA12 ILE 8 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2dwfA12 ILE 8 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 2dwfA12 ILE 8 HG13 0.01 0.13 -0.17 -0.04 1.21 1.14 2dwfA12 ILE 8 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 2dwfA12 ILE 8 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 2dwfA12 LYS 9 H 0.01 0.29 -0.17 -0.55 8.42 8.01 2dwfA12 LYS 9 HA 0.01 0.17 0.64 -0.75 4.32 4.38 2dwfA12 LYS 9 HB2 0.01 0.16 0.17 -0.04 1.87 2.17 2dwfA12 LYS 9 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2dwfA12 LYS 9 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2dwfA12 LYS 9 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2dwfA12 LYS 9 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2dwfA12 LYS 9 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 2dwfA12 LYS 9 HE2 0.01 -0.10 -0.12 -0.04 2.99 2.74 2dwfA12 LYS 9 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2dwfA12 ARG 10 H 0.01 0.22 -0.18 -0.55 8.46 7.97 2dwfA12 ARG 10 HA 0.01 0.10 0.43 -0.75 4.34 4.12 2dwfA12 ARG 10 HB2 0.01 0.18 0.15 -0.04 1.90 2.21 2dwfA12 ARG 10 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 2dwfA12 ARG 10 HG2 0.01 -0.21 0.23 -0.04 1.67 1.67 2dwfA12 ARG 10 HG3 0.02 0.01 0.17 -0.04 1.67 1.83 2dwfA12 ARG 10 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2dwfA12 ARG 10 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2dwfA12 ILE 11 H 0.01 0.08 -0.66 -0.55 8.25 7.13 2dwfA12 ILE 11 HA 0.01 0.11 0.52 -0.75 4.18 4.06 2dwfA12 ILE 11 HB 0.01 0.43 0.35 -0.04 1.89 2.64 2dwfA12 ILE 11 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 2dwfA12 ILE 11 HG13 0.01 -0.02 0.04 -0.04 1.21 1.20 2dwfA12 ILE 11 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2dwfA12 ILE 11 HD13 0.01 -0.04 0.02 -0.04 0.88 0.82 2dwfA12 GLN 12 H 0.01 0.28 -0.43 -0.55 8.47 7.78 2dwfA12 GLN 12 HA 0.00 0.03 0.54 -0.75 4.36 4.18 2dwfA12 GLN 12 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 2dwfA12 GLN 12 HB3 0.01 0.11 0.17 -0.04 2.02 2.27 2dwfA12 GLN 12 HG2 0.01 -0.11 0.08 -0.04 2.40 2.33 2dwfA12 GLN 12 HG3 0.01 0.27 -0.02 -0.04 2.39 2.61 2dwfA12 GLN 12 HE21 0.00 0.05 -0.15 -0.04 6.97 6.83 2dwfA12 GLN 12 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.54 2dwfA12 ALA 13 H 0.01 0.16 -0.63 -0.55 8.40 7.39 2dwfA12 ALA 13 HA 0.00 0.15 0.64 -0.75 4.34 4.38 2dwfA12 ALA 13 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2dwfA12 MET 14 H 0.00 0.13 -0.31 -0.55 8.47 7.74 2dwfA12 MET 14 HA 0.00 0.03 0.45 -0.75 4.52 4.25 2dwfA12 MET 14 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 2dwfA12 MET 14 HB3 0.00 -0.08 0.03 -0.04 2.03 1.94 2dwfA12 MET 14 HG2 0.01 0.06 0.10 -0.04 2.63 2.75 2dwfA12 MET 14 HG3 0.01 -0.06 0.06 -0.04 2.56 2.52 2dwfA12 MET 14 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2dwfA12 ILE 15 H 0.00 0.11 -0.42 -0.55 8.25 7.40 2dwfA12 ILE 15 HA 0.00 0.06 0.44 -0.75 4.18 3.93 2dwfA12 ILE 15 HB 0.00 -0.10 0.13 -0.04 1.89 1.88 2dwfA12 ILE 15 HG12 0.00 0.40 -0.13 -0.04 1.49 1.72 2dwfA12 ILE 15 HG13 0.00 -0.18 -0.44 -0.04 1.21 0.55 2dwfA12 ILE 15 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 2dwfA12 ILE 15 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2dwfA12 PRO 16 HA 0.00 0.17 0.48 -0.51 4.44 4.58 2dwfA12 PRO 16 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 2dwfA12 PRO 16 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 2dwfA12 PRO 16 HG2 0.00 -0.08 0.12 -0.04 2.03 2.02 2dwfA12 PRO 16 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 2dwfA12 PRO 16 HD2 0.00 0.00 0.22 -0.04 3.68 3.86 2dwfA12 PRO 16 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2dwfA12 LYS 17 H 0.00 0.03 0.02 -0.55 8.42 7.92 2dwfA12 LYS 17 HA 0.00 0.19 0.40 -0.75 4.32 4.16 2dwfA12 LYS 17 HB2 0.00 -0.07 -0.30 -0.04 1.87 1.46 2dwfA12 LYS 17 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 2dwfA12 LYS 17 HG2 0.00 -0.02 0.12 -0.04 1.46 1.52 2dwfA12 LYS 17 HG3 0.00 0.21 0.19 -0.04 1.46 1.83 2dwfA12 LYS 17 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2dwfA12 LYS 17 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2dwfA12 LYS 17 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 2dwfA12 LYS 17 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 2dwfA12 GLY 18 H 0.00 0.06 -0.04 -0.55 8.43 7.91 2dwfA12 GLY 18 HA2 0.00 0.12 0.53 -0.51 4.01 4.15 2dwfA12 GLY 18 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 2dwfA12 GLY 19 H 0.00 0.21 0.15 -0.55 8.43 8.25 2dwfA12 GLY 19 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 2dwfA12 GLY 19 HA3 0.00 0.11 0.75 -0.51 4.01 4.36 2dwfA12 ARG 20 H 0.00 0.11 0.08 -0.55 8.46 8.10 2dwfA12 ARG 20 HA 0.00 -0.08 0.44 -0.75 4.34 3.95 2dwfA12 ARG 20 HB2 0.00 0.12 -0.23 -0.04 1.90 1.76 2dwfA12 ARG 20 HB3 0.00 0.12 0.10 -0.04 1.80 1.98 2dwfA12 ARG 20 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 2dwfA12 ARG 20 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2dwfA12 ARG 20 HD2 0.00 0.01 -0.08 -0.04 3.22 3.10 2dwfA12 ARG 20 HD3 0.00 0.01 -0.15 -0.04 3.22 3.05 2dwfA12 MET 21 H 0.00 0.03 0.11 -0.55 8.47 8.07 2dwfA12 MET 21 HA 0.00 0.06 0.36 -0.75 4.52 4.19 2dwfA12 MET 21 HB2 0.01 -0.09 0.13 -0.04 2.15 2.16 2dwfA12 MET 21 HB3 0.00 0.03 0.13 -0.04 2.03 2.16 2dwfA12 MET 21 HG2 0.00 0.06 -0.28 -0.04 2.63 2.37 2dwfA12 MET 21 HG3 0.00 -0.12 -0.10 -0.04 2.56 2.30 2dwfA12 MET 21 HE3 0.00 0.02 -0.04 -0.04 2.10 2.04 2dwfA12 LEU 22 H 0.00 -0.09 0.11 -0.55 8.37 7.85 2dwfA12 LEU 22 HA 0.00 0.05 0.35 -0.75 4.35 4.00 2dwfA12 LEU 22 HB2 0.00 0.26 0.37 -0.04 1.64 2.23 2dwfA12 LEU 22 HB3 0.00 0.03 -0.26 -0.04 1.64 1.37 2dwfA12 LEU 22 HG 0.00 -0.08 -0.07 -0.04 1.64 1.46 2dwfA12 LEU 22 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2dwfA12 LEU 22 HD23 0.00 -0.02 -0.19 -0.04 0.89 0.64 2dwfA12 PRO 23 HA 0.00 0.22 0.65 -0.51 4.44 4.80 2dwfA12 PRO 23 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 2dwfA12 PRO 23 HB3 0.00 0.14 0.04 -0.04 2.02 2.17 2dwfA12 PRO 23 HG2 0.01 0.09 0.06 -0.04 2.03 2.14 2dwfA12 PRO 23 HG3 0.00 0.17 0.02 -0.04 2.03 2.18 2dwfA12 PRO 23 HD2 0.01 -0.14 0.27 -0.04 3.68 3.78 2dwfA12 PRO 23 HD3 0.00 0.38 0.06 -0.04 3.65 4.05 2dwfA12 GLN 24 H 0.01 0.23 0.12 -0.55 8.47 8.28 2dwfA12 GLN 24 HA 0.01 0.02 0.32 -0.75 4.36 3.96 2dwfA12 GLN 24 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 2dwfA12 GLN 24 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2dwfA12 GLN 24 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 2dwfA12 GLN 24 HG3 0.01 -0.06 -0.15 -0.04 2.39 2.15 2dwfA12 GLN 24 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2dwfA12 GLN 24 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 2dwfA12 LEU 25 H 0.01 0.02 -1.05 -0.55 8.37 6.80 2dwfA12 LEU 25 HA 0.01 0.19 0.88 -0.75 4.35 4.67 2dwfA12 LEU 25 HB2 0.00 0.06 0.03 -0.04 1.64 1.69 2dwfA12 LEU 25 HB3 0.01 0.01 0.01 -0.04 1.64 1.62 2dwfA12 LEU 25 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 2dwfA12 LEU 25 HD13 0.00 -0.05 -0.23 -0.04 0.93 0.61 2dwfA12 LEU 25 HD23 0.00 0.01 0.08 -0.04 0.89 0.94 2dwfA12 VAL 26 H 0.00 0.38 0.25 -0.55 8.24 8.32 2dwfA12 VAL 26 HA 0.00 0.14 0.60 -0.75 4.13 4.11 2dwfA12 VAL 26 HB -0.00 0.00 0.00 -0.04 2.12 2.08 2dwfA12 VAL 26 HG13 -0.00 0.02 0.05 -0.04 0.97 0.99 2dwfA12 VAL 26 HG23 0.00 0.03 0.24 -0.04 0.95 1.17 2dwfA12 CYS 27 H 0.01 0.76 -0.19 -0.55 8.50 8.53 2dwfA12 CYS 27 HA 0.01 0.11 0.31 -0.75 4.58 4.25 2dwfA12 CYS 27 HB2 0.01 0.01 -0.15 -0.04 2.97 2.80 2dwfA12 CYS 27 HB3 0.01 -0.02 -0.57 -0.04 2.97 2.35 2dwfA12 ARG 28 H 0.02 0.43 -0.20 -0.55 8.46 8.15 2dwfA12 ARG 28 HA 0.03 0.02 0.42 -0.75 4.34 4.06 2dwfA12 ARG 28 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 2dwfA12 ARG 28 HB3 0.03 0.03 0.10 -0.04 1.80 1.91 2dwfA12 ARG 28 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 2dwfA12 ARG 28 HG3 0.03 -0.18 0.07 -0.04 1.67 1.54 2dwfA12 ARG 28 HD2 0.02 0.13 0.18 -0.04 3.22 3.50 2dwfA12 ARG 28 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 2dwfA12 LEU 29 H 0.01 0.13 -0.80 -0.55 8.37 7.16 2dwfA12 LEU 29 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2dwfA12 LEU 29 HB2 -0.00 0.02 0.19 -0.04 1.64 1.80 2dwfA12 LEU 29 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 2dwfA12 LEU 29 HG 0.00 0.14 0.10 -0.04 1.64 1.84 2dwfA12 LEU 29 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2dwfA12 LEU 29 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2dwfA12 VAL 30 H -0.00 0.35 -0.48 -0.55 8.24 7.55 2dwfA12 VAL 30 HA -0.03 0.06 0.49 -0.75 4.13 3.89 2dwfA12 VAL 30 HB -0.01 0.14 0.22 -0.04 2.12 2.42 2dwfA12 VAL 30 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 2dwfA12 VAL 30 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.90 2dwfA12 LEU 31 H 0.01 0.14 -0.35 -0.55 8.37 7.63 2dwfA12 LEU 31 HA 0.03 0.26 0.37 -0.75 4.35 4.25 2dwfA12 LEU 31 HB2 0.09 -0.21 0.14 -0.04 1.64 1.62 2dwfA12 LEU 31 HB3 0.04 0.19 0.30 -0.04 1.64 2.13 2dwfA12 LEU 31 HG 0.13 0.09 -0.01 -0.04 1.64 1.81 2dwfA12 LEU 31 HD13 0.10 -0.05 0.04 -0.04 0.93 0.97 2dwfA12 LEU 31 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 2dwfA12 ARG 32 H 0.00 0.27 -0.64 -0.55 8.46 7.53 2dwfA12 ARG 32 HA 0.02 -0.00 0.31 -0.75 4.34 3.90 2dwfA12 ARG 32 HB2 0.00 -0.07 0.10 -0.04 1.90 1.90 2dwfA12 ARG 32 HB3 -0.01 0.25 0.09 -0.04 1.80 2.08 2dwfA12 ARG 32 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 2dwfA12 ARG 32 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 2dwfA12 ARG 32 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2dwfA12 ARG 32 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 2dwfA12 CYS 33 H -0.06 0.56 -0.64 -0.55 8.50 7.81 2dwfA12 CYS 33 HA -0.08 -0.16 0.34 -0.75 4.58 3.92 2dwfA12 CYS 33 HB2 -0.13 0.01 0.23 -0.04 2.97 3.04 2dwfA12 CYS 33 HB3 -0.25 0.05 0.25 -0.04 2.97 2.99 2dwfA12 SER 34 H -0.06 0.05 0.23 -0.55 8.46 8.13 2dwfA12 SER 34 HA -0.08 0.03 0.27 -0.75 4.49 3.96 2dwfA12 SER 34 HB2 -0.03 0.18 0.11 -0.04 3.95 4.17 2dwfA12 SER 34 HB3 -0.00 0.16 -0.15 -0.04 3.93 3.90