============================================================================= 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 -15.134 -1.757 1.723 -99.200 -91.000 TRP6 2 1.020 -17.348 -1.175 1.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwfA4 CYS 1 HA -0.04 0.03 0.31 -0.75 4.58 4.13 2dwfA4 CYS 1 HB2 -0.01 -0.07 0.07 -0.04 2.97 2.92 2dwfA4 CYS 1 HB3 0.02 -0.06 0.10 -0.04 2.97 2.99 2dwfA4 TRP 2 H 0.12 -0.10 0.17 -0.55 7.97 7.62 2dwfA4 TRP 2 HA 0.00 0.10 0.38 -0.75 4.62 4.34 2dwfA4 TRP 2 HB2 0.00 0.10 -0.50 -0.04 3.23 2.79 2dwfA4 TRP 2 HB3 0.00 -0.08 -0.10 -0.04 3.23 3.01 2dwfA4 TRP 2 HD1 0.00 -0.12 0.13 -0.04 7.22 7.19 2dwfA4 TRP 2 HE1 0.00 -0.04 0.05 -0.04 10.20 10.16 2dwfA4 TRP 2 HE3 0.00 -0.01 -0.01 -0.04 7.59 7.52 2dwfA4 TRP 2 HZ2 0.00 -0.04 0.03 -0.04 7.44 7.39 2dwfA4 TRP 2 HZ3 0.00 -0.05 0.02 -0.04 7.13 7.06 2dwfA4 TRP 2 HH2 0.00 -0.05 0.03 -0.04 7.19 7.13 2dwfA4 LEU 3 H 0.17 0.21 0.16 -0.55 8.37 8.36 2dwfA4 LEU 3 HA 0.10 0.17 0.54 -0.75 4.35 4.41 2dwfA4 LEU 3 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 2dwfA4 LEU 3 HB3 0.05 -0.00 0.16 -0.04 1.64 1.81 2dwfA4 LEU 3 HG 0.11 0.04 0.06 -0.04 1.64 1.81 2dwfA4 LEU 3 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2dwfA4 LEU 3 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2dwfA4 CYS 4 H 0.08 0.10 -0.46 -0.55 8.50 7.67 2dwfA4 CYS 4 HA 0.03 0.05 0.29 -0.75 4.58 4.20 2dwfA4 CYS 4 HB2 0.03 0.11 -0.01 -0.04 2.97 3.06 2dwfA4 CYS 4 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94 2dwfA4 ARG 5 H 0.05 0.23 -0.05 -0.55 8.46 8.13 2dwfA4 ARG 5 HA 0.03 -0.00 0.32 -0.75 4.34 3.93 2dwfA4 ARG 5 HB2 0.04 0.05 -0.04 -0.04 1.90 1.91 2dwfA4 ARG 5 HB3 0.04 0.04 0.09 -0.04 1.80 1.93 2dwfA4 ARG 5 HG2 0.08 0.08 0.02 -0.04 1.67 1.81 2dwfA4 ARG 5 HG3 0.08 -0.16 -0.11 -0.04 1.67 1.43 2dwfA4 ARG 5 HD2 0.04 -0.01 -0.13 -0.04 3.22 3.09 2dwfA4 ARG 5 HD3 0.06 0.04 -0.02 -0.04 3.22 3.26 2dwfA4 ALA 6 H 0.04 0.13 -0.80 -0.55 8.40 7.23 2dwfA4 ALA 6 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2dwfA4 ALA 6 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 2dwfA4 LEU 7 H 0.03 0.54 0.24 -0.55 8.37 8.63 2dwfA4 LEU 7 HA 0.01 0.10 0.63 -0.75 4.35 4.35 2dwfA4 LEU 7 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 2dwfA4 LEU 7 HB3 0.02 0.03 0.12 -0.04 1.64 1.77 2dwfA4 LEU 7 HG 0.02 0.01 -0.04 -0.04 1.64 1.59 2dwfA4 LEU 7 HD13 0.02 0.06 0.06 -0.04 0.93 1.03 2dwfA4 LEU 7 HD23 0.01 -0.02 -0.33 -0.04 0.89 0.51 2dwfA4 ILE 8 H 0.02 0.57 -0.27 -0.55 8.25 8.01 2dwfA4 ILE 8 HA 0.01 0.10 0.56 -0.75 4.18 4.09 2dwfA4 ILE 8 HB 0.01 -0.07 0.02 -0.04 1.89 1.80 2dwfA4 ILE 8 HG12 0.02 -0.08 -0.66 -0.04 1.49 0.72 2dwfA4 ILE 8 HG13 0.02 0.16 0.02 -0.04 1.21 1.37 2dwfA4 ILE 8 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 2dwfA4 ILE 8 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 2dwfA4 LYS 9 H 0.01 0.40 -0.20 -0.55 8.42 8.08 2dwfA4 LYS 9 HA 0.01 0.08 0.57 -0.75 4.32 4.23 2dwfA4 LYS 9 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 2dwfA4 LYS 9 HB3 0.01 0.14 0.19 -0.04 1.79 2.10 2dwfA4 LYS 9 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2dwfA4 LYS 9 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.27 2dwfA4 LYS 9 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2dwfA4 LYS 9 HD3 0.01 -0.03 0.07 -0.04 1.68 1.68 2dwfA4 LYS 9 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2dwfA4 LYS 9 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2dwfA4 ARG 10 H 0.01 0.32 -0.19 -0.55 8.46 8.05 2dwfA4 ARG 10 HA 0.01 0.07 0.36 -0.75 4.34 4.02 2dwfA4 ARG 10 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 2dwfA4 ARG 10 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 2dwfA4 ARG 10 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 2dwfA4 ARG 10 HG3 0.01 0.02 -0.15 -0.04 1.67 1.50 2dwfA4 ARG 10 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2dwfA4 ARG 10 HD3 0.01 -0.05 0.12 -0.04 3.22 3.26 2dwfA4 ILE 11 H 0.01 0.09 -0.95 -0.55 8.25 6.85 2dwfA4 ILE 11 HA 0.01 0.05 0.43 -0.75 4.18 3.92 2dwfA4 ILE 11 HB 0.01 0.09 0.23 -0.04 1.89 2.18 2dwfA4 ILE 11 HG12 0.01 0.07 0.07 -0.04 1.49 1.60 2dwfA4 ILE 11 HG13 0.01 -0.12 0.07 -0.04 1.21 1.13 2dwfA4 ILE 11 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 2dwfA4 ILE 11 HD13 0.00 -0.01 0.07 -0.04 0.88 0.90 2dwfA4 GLN 12 H 0.01 0.25 -0.21 -0.55 8.47 7.97 2dwfA4 GLN 12 HA 0.00 0.04 0.39 -0.75 4.36 4.04 2dwfA4 GLN 12 HB2 0.00 -0.03 0.13 -0.04 2.15 2.22 2dwfA4 GLN 12 HB3 0.01 -0.08 0.23 -0.04 2.02 2.14 2dwfA4 GLN 12 HG2 0.01 -0.08 0.12 -0.04 2.40 2.40 2dwfA4 GLN 12 HG3 0.00 0.06 -0.28 -0.04 2.39 2.13 2dwfA4 GLN 12 HE21 0.00 0.05 -0.22 -0.04 6.97 6.76 2dwfA4 GLN 12 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2dwfA4 ALA 13 H 0.00 0.25 -0.73 -0.55 8.40 7.38 2dwfA4 ALA 13 HA 0.00 0.03 0.38 -0.75 4.34 4.01 2dwfA4 ALA 13 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2dwfA4 MET 14 H 0.00 0.29 -0.25 -0.55 8.47 7.97 2dwfA4 MET 14 HA 0.00 -0.02 0.38 -0.75 4.52 4.13 2dwfA4 MET 14 HB2 0.00 -0.10 0.13 -0.04 2.15 2.14 2dwfA4 MET 14 HB3 0.00 -0.04 0.22 -0.04 2.03 2.17 2dwfA4 MET 14 HG2 0.00 -0.08 0.12 -0.04 2.63 2.64 2dwfA4 MET 14 HG3 0.00 0.06 -0.15 -0.04 2.56 2.44 2dwfA4 MET 14 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 2dwfA4 ILE 15 H 0.00 0.31 -0.69 -0.55 8.25 7.32 2dwfA4 ILE 15 HA 0.00 0.12 0.60 -0.75 4.18 4.15 2dwfA4 ILE 15 HB 0.00 -0.12 -0.04 -0.04 1.89 1.69 2dwfA4 ILE 15 HG12 0.00 0.06 -0.06 -0.04 1.49 1.45 2dwfA4 ILE 15 HG13 0.00 0.00 0.07 -0.04 1.21 1.25 2dwfA4 ILE 15 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 2dwfA4 ILE 15 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2dwfA4 PRO 16 HA 0.00 0.20 0.63 -0.51 4.44 4.76 2dwfA4 PRO 16 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 2dwfA4 PRO 16 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 2dwfA4 PRO 16 HG2 0.00 -0.04 0.12 -0.04 2.03 2.07 2dwfA4 PRO 16 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dwfA4 PRO 16 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2dwfA4 PRO 16 HD3 0.00 0.31 0.06 -0.04 3.65 3.98 2dwfA4 LYS 17 H 0.00 0.16 0.01 -0.55 8.42 8.03 2dwfA4 LYS 17 HA 0.00 0.24 0.87 -0.75 4.32 4.68 2dwfA4 LYS 17 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 2dwfA4 LYS 17 HB3 0.00 -0.00 0.21 -0.04 1.79 1.96 2dwfA4 LYS 17 HG2 0.00 0.03 0.10 -0.04 1.46 1.55 2dwfA4 LYS 17 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2dwfA4 LYS 17 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2dwfA4 LYS 17 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2dwfA4 LYS 17 HE2 0.00 0.01 0.03 -0.04 2.99 2.98 2dwfA4 LYS 17 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2dwfA4 GLY 18 H 0.00 0.19 -0.62 -0.55 8.43 7.45 2dwfA4 GLY 18 HA2 0.00 0.17 0.59 -0.51 4.01 4.27 2dwfA4 GLY 18 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 2dwfA4 GLY 19 H 0.00 0.12 -0.02 -0.55 8.43 7.99 2dwfA4 GLY 19 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2dwfA4 GLY 19 HA3 0.00 0.14 0.40 -0.51 4.01 4.04 2dwfA4 ARG 20 H 0.00 0.13 -0.04 -0.55 8.46 8.00 2dwfA4 ARG 20 HA 0.00 0.08 0.42 -0.75 4.34 4.09 2dwfA4 ARG 20 HB2 0.00 -0.00 -0.42 -0.04 1.90 1.43 2dwfA4 ARG 20 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 2dwfA4 ARG 20 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2dwfA4 ARG 20 HG3 0.00 -0.02 0.16 -0.04 1.67 1.76 2dwfA4 ARG 20 HD2 0.00 0.10 0.10 -0.04 3.22 3.38 2dwfA4 ARG 20 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 2dwfA4 MET 21 H 0.00 0.29 0.16 -0.55 8.47 8.37 2dwfA4 MET 21 HA 0.00 0.04 0.40 -0.75 4.52 4.20 2dwfA4 MET 21 HB2 -0.00 0.27 0.20 -0.04 2.15 2.57 2dwfA4 MET 21 HB3 -0.00 -0.03 -0.18 -0.04 2.03 1.78 2dwfA4 MET 21 HG2 -0.00 0.17 -0.03 -0.04 2.63 2.72 2dwfA4 MET 21 HG3 -0.00 -0.19 0.21 -0.04 2.56 2.53 2dwfA4 MET 21 HE3 -0.00 0.01 0.06 -0.04 2.10 2.13 2dwfA4 LEU 22 H 0.00 0.14 0.17 -0.55 8.37 8.13 2dwfA4 LEU 22 HA 0.00 0.32 0.98 -0.75 4.35 4.91 2dwfA4 LEU 22 HB2 0.00 0.01 0.08 -0.04 1.64 1.68 2dwfA4 LEU 22 HB3 0.00 -0.29 0.11 -0.04 1.64 1.43 2dwfA4 LEU 22 HG 0.00 0.12 0.04 -0.04 1.64 1.76 2dwfA4 LEU 22 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 2dwfA4 LEU 22 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 2dwfA4 PRO 23 HA -0.00 0.19 0.66 -0.51 4.44 4.78 2dwfA4 PRO 23 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 2dwfA4 PRO 23 HB3 0.00 0.13 0.08 -0.04 2.02 2.19 2dwfA4 PRO 23 HG2 0.00 0.05 0.08 -0.04 2.03 2.13 2dwfA4 PRO 23 HG3 0.00 0.15 0.09 -0.04 2.03 2.24 2dwfA4 PRO 23 HD2 0.00 -0.01 0.28 -0.04 3.68 3.91 2dwfA4 PRO 23 HD3 0.00 0.27 0.29 -0.04 3.65 4.18 2dwfA4 GLN 24 H 0.00 0.27 0.03 -0.55 8.47 8.22 2dwfA4 GLN 24 HA 0.00 0.03 0.30 -0.75 4.36 3.94 2dwfA4 GLN 24 HB2 0.00 0.07 0.01 -0.04 2.15 2.18 2dwfA4 GLN 24 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2dwfA4 GLN 24 HG2 0.00 0.10 -0.02 -0.04 2.40 2.44 2dwfA4 GLN 24 HG3 0.00 -0.20 -0.07 -0.04 2.39 2.08 2dwfA4 GLN 24 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2dwfA4 GLN 24 HE22 0.00 0.06 -0.07 -0.04 7.69 7.63 2dwfA4 LEU 25 H -0.00 0.08 -0.90 -0.55 8.37 7.00 2dwfA4 LEU 25 HA -0.01 0.15 0.49 -0.75 4.35 4.23 2dwfA4 LEU 25 HB2 -0.01 0.07 0.02 -0.04 1.64 1.68 2dwfA4 LEU 25 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2dwfA4 LEU 25 HG -0.00 -0.19 0.09 -0.04 1.64 1.50 2dwfA4 LEU 25 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.77 2dwfA4 LEU 25 HD23 -0.00 -0.00 0.07 -0.04 0.89 0.92 2dwfA4 VAL 26 H -0.00 0.28 0.03 -0.55 8.24 8.00 2dwfA4 VAL 26 HA -0.01 0.17 0.63 -0.75 4.13 4.17 2dwfA4 VAL 26 HB -0.01 0.02 0.00 -0.04 2.12 2.09 2dwfA4 VAL 26 HG13 -0.01 0.02 0.03 -0.04 0.97 0.97 2dwfA4 VAL 26 HG23 -0.00 0.03 0.17 -0.04 0.95 1.11 2dwfA4 CYS 27 H -0.00 0.81 0.04 -0.55 8.50 8.80 2dwfA4 CYS 27 HA -0.01 0.08 0.40 -0.75 4.58 4.31 2dwfA4 CYS 27 HB2 0.00 0.02 -0.04 -0.04 2.97 2.91 2dwfA4 CYS 27 HB3 0.00 0.13 -0.25 -0.04 2.97 2.81 2dwfA4 ARG 28 H -0.01 0.57 -0.29 -0.55 8.46 8.18 2dwfA4 ARG 28 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2dwfA4 ARG 28 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 2dwfA4 ARG 28 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2dwfA4 ARG 28 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2dwfA4 ARG 28 HG3 -0.00 -0.18 0.06 -0.04 1.67 1.50 2dwfA4 ARG 28 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.10 2dwfA4 ARG 28 HD3 -0.00 -0.10 -0.11 -0.04 3.22 2.97 2dwfA4 LEU 29 H -0.02 0.15 -0.61 -0.55 8.37 7.35 2dwfA4 LEU 29 HA -0.03 0.11 0.53 -0.75 4.35 4.21 2dwfA4 LEU 29 HB2 -0.02 0.02 0.20 -0.04 1.64 1.81 2dwfA4 LEU 29 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 2dwfA4 LEU 29 HG -0.02 0.02 0.06 -0.04 1.64 1.66 2dwfA4 LEU 29 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 2dwfA4 LEU 29 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2dwfA4 VAL 30 H -0.02 0.47 -0.09 -0.55 8.24 8.05 2dwfA4 VAL 30 HA -0.03 0.14 0.71 -0.75 4.13 4.20 2dwfA4 VAL 30 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2dwfA4 VAL 30 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 2dwfA4 VAL 30 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.88 2dwfA4 LEU 31 H -0.03 0.65 0.08 -0.55 8.37 8.52 2dwfA4 LEU 31 HA -0.04 0.17 0.69 -0.75 4.35 4.41 2dwfA4 LEU 31 HB2 -0.01 0.08 0.20 -0.04 1.64 1.86 2dwfA4 LEU 31 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 2dwfA4 LEU 31 HG 0.01 -0.28 0.18 -0.04 1.64 1.51 2dwfA4 LEU 31 HD13 0.01 0.04 0.05 -0.04 0.93 0.98 2dwfA4 LEU 31 HD23 0.03 -0.06 0.01 -0.04 0.89 0.82 2dwfA4 ARG 32 H -0.07 0.16 -0.47 -0.55 8.46 7.53 2dwfA4 ARG 32 HA -0.18 -0.00 0.39 -0.75 4.34 3.79 2dwfA4 ARG 32 HB2 -0.08 -0.05 0.18 -0.04 1.90 1.92 2dwfA4 ARG 32 HB3 -0.07 0.06 0.08 -0.04 1.80 1.83 2dwfA4 ARG 32 HG2 -0.13 0.02 0.14 -0.04 1.67 1.67 2dwfA4 ARG 32 HG3 -0.07 -0.10 0.04 -0.04 1.67 1.49 2dwfA4 ARG 32 HD2 -0.06 -0.09 -0.05 -0.04 3.22 2.98 2dwfA4 ARG 32 HD3 -0.07 0.06 -0.29 -0.04 3.22 2.87 2dwfA4 CYS 33 H -0.10 -0.04 -1.08 -0.55 8.50 6.73 2dwfA4 CYS 33 HA -0.08 -0.03 0.22 -0.75 4.58 3.93 2dwfA4 CYS 33 HB2 -0.06 -0.11 0.11 -0.04 2.97 2.87 2dwfA4 CYS 33 HB3 -0.07 0.34 0.09 -0.04 2.97 3.29 2dwfA4 SER 34 H -0.08 -0.00 0.06 -0.55 8.46 7.90 2dwfA4 SER 34 HA -0.07 -0.02 0.22 -0.75 4.49 3.87 2dwfA4 SER 34 HB2 -0.09 -0.07 -0.22 -0.04 3.95 3.53 2dwfA4 SER 34 HB3 -0.24 0.29 0.15 -0.04 3.93 4.09