============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 17.218 1.094 -6.336 -99.200 -91.000 TYR 7 0.840 13.799 15.401 -10.485 -99.200 -91.000 TRP 9 1.040 14.589 19.196 -14.301 -99.200 -91.000 TRP6 9 1.020 15.120 20.146 -16.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfwA9 PHE 1 HA 0.01 -0.00 0.16 -0.75 4.62 4.03 1dfwA9 PHE 1 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1dfwA9 PHE 1 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 1dfwA9 PHE 1 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 1dfwA9 PHE 1 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1dfwA9 PHE 1 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1dfwA9 PRO 2 HA -0.04 0.09 0.45 -0.51 4.44 4.43 1dfwA9 PRO 2 HB2 -0.07 -0.00 0.11 -0.04 2.28 2.27 1dfwA9 PRO 2 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1dfwA9 PRO 2 HG2 -0.16 0.01 0.13 -0.04 2.03 1.97 1dfwA9 PRO 2 HG3 -0.07 0.02 0.08 -0.04 2.03 2.01 1dfwA9 PRO 2 HD2 -0.22 0.06 0.13 -0.04 3.68 3.60 1dfwA9 PRO 2 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 1dfwA9 ILE 3 H -0.02 0.43 0.20 -0.55 8.25 8.31 1dfwA9 ILE 3 HA -0.10 0.19 0.75 -0.75 4.18 4.27 1dfwA9 ILE 3 HB -0.01 0.02 -0.11 -0.04 1.89 1.75 1dfwA9 ILE 3 HG12 0.17 -0.03 -0.04 -0.04 1.49 1.55 1dfwA9 ILE 3 HG13 0.06 -0.06 -0.19 -0.04 1.21 0.98 1dfwA9 ILE 3 HG23 0.21 0.02 0.11 -0.04 0.93 1.22 1dfwA9 ILE 3 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1dfwA9 PRO 4 HA 0.01 0.09 0.45 -0.51 4.44 4.49 1dfwA9 PRO 4 HB2 0.00 0.00 0.13 -0.04 2.28 2.37 1dfwA9 PRO 4 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1dfwA9 PRO 4 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1dfwA9 PRO 4 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1dfwA9 PRO 4 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 1dfwA9 PRO 4 HD3 -0.05 0.27 0.05 -0.04 3.65 3.88 1dfwA9 LEU 5 H 0.04 0.46 0.11 -0.55 8.37 8.45 1dfwA9 LEU 5 HA 0.04 0.20 0.78 -0.75 4.35 4.61 1dfwA9 LEU 5 HB2 0.04 0.02 -0.16 -0.04 1.64 1.50 1dfwA9 LEU 5 HB3 0.07 0.01 0.13 -0.04 1.64 1.81 1dfwA9 LEU 5 HG 0.05 -0.10 -0.16 -0.04 1.64 1.39 1dfwA9 LEU 5 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1dfwA9 LEU 5 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1dfwA9 PRO 6 HA 0.06 0.09 0.40 -0.51 4.44 4.48 1dfwA9 PRO 6 HB2 0.04 -0.00 0.21 -0.04 2.28 2.48 1dfwA9 PRO 6 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1dfwA9 PRO 6 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1dfwA9 PRO 6 HG3 0.03 0.04 -0.06 -0.04 2.03 2.00 1dfwA9 PRO 6 HD2 0.04 0.08 0.15 -0.04 3.68 3.91 1dfwA9 PRO 6 HD3 0.03 0.31 -0.03 -0.04 3.65 3.93 1dfwA9 TYR 7 H 0.18 0.50 0.26 -0.55 8.29 8.68 1dfwA9 TYR 7 HA 0.04 0.14 0.75 -0.75 4.56 4.74 1dfwA9 TYR 7 HB2 0.06 0.09 -0.03 -0.04 3.06 3.14 1dfwA9 TYR 7 HB3 0.07 0.03 0.17 -0.04 2.98 3.22 1dfwA9 TYR 7 HD2 0.10 0.06 0.05 -0.04 7.15 7.32 1dfwA9 TYR 7 HE2 0.17 0.06 0.00 -0.04 6.85 7.05 1dfwA9 CYS 8 H -0.04 0.28 0.18 -0.55 8.50 8.36 1dfwA9 CYS 8 HA -0.17 0.10 0.35 -0.75 4.58 4.10 1dfwA9 CYS 8 HB2 -0.17 0.09 0.14 -0.04 2.97 2.99 1dfwA9 CYS 8 HB3 -0.41 -0.01 0.13 -0.04 2.97 2.64 1dfwA9 TRP 9 H -0.71 0.13 -0.05 -0.55 7.97 6.79 1dfwA9 TRP 9 HA -0.20 0.11 0.52 -0.75 4.62 4.30 1dfwA9 TRP 9 HB2 -0.74 -0.00 0.06 -0.04 3.23 2.50 1dfwA9 TRP 9 HB3 -0.17 0.07 0.01 -0.04 3.23 3.10 1dfwA9 TRP 9 HD1 -0.23 -0.01 0.04 -0.04 7.22 6.97 1dfwA9 TRP 9 HE1 -0.01 0.03 0.01 -0.04 10.20 10.18 1dfwA9 TRP 9 HE3 -0.07 -0.02 0.05 -0.04 7.59 7.51 1dfwA9 TRP 9 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 1dfwA9 TRP 9 HZ3 -0.03 0.02 0.00 -0.04 7.13 7.08 1dfwA9 TRP 9 HH2 -0.02 0.02 -0.00 -0.04 7.19 7.15 1dfwA9 LEU 10 H -0.18 0.10 -0.23 -0.55 8.37 7.50 1dfwA9 LEU 10 HA 0.11 0.09 0.56 -0.75 4.35 4.36 1dfwA9 LEU 10 HB2 0.31 -0.01 0.12 -0.04 1.64 2.02 1dfwA9 LEU 10 HB3 0.18 0.09 0.19 -0.04 1.64 2.06 1dfwA9 LEU 10 HG 0.09 0.01 -0.10 -0.04 1.64 1.60 1dfwA9 LEU 10 HD13 0.10 0.00 0.05 -0.04 0.93 1.04 1dfwA9 LEU 10 HD23 0.14 0.03 0.08 -0.04 0.89 1.10 1dfwA9 CYS 11 H -0.01 0.46 -0.02 -0.55 8.50 8.38 1dfwA9 CYS 11 HA 0.01 0.04 0.43 -0.75 4.58 4.31 1dfwA9 CYS 11 HB2 -0.01 0.03 0.07 -0.04 2.97 3.01 1dfwA9 CYS 11 HB3 -0.07 0.08 0.12 -0.04 2.97 3.06 1dfwA9 ARG 12 H -0.07 0.44 -0.17 -0.55 8.46 8.11 1dfwA9 ARG 12 HA -0.04 0.03 0.47 -0.75 4.34 4.05 1dfwA9 ARG 12 HB2 0.00 0.07 0.18 -0.04 1.90 2.11 1dfwA9 ARG 12 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.77 1dfwA9 ARG 12 HG2 -0.15 -0.02 0.04 -0.04 1.67 1.50 1dfwA9 ARG 12 HG3 -0.22 0.11 0.09 -0.04 1.67 1.60 1dfwA9 ARG 12 HD2 -0.74 -0.05 -0.06 -0.04 3.22 2.33 1dfwA9 ARG 12 HD3 -0.35 -0.00 0.00 -0.04 3.22 2.84 1dfwA9 ALA 13 H 0.06 0.41 -0.16 -0.55 8.40 8.16 1dfwA9 ALA 13 HA 0.05 0.01 0.49 -0.75 4.34 4.14 1dfwA9 ALA 13 HB3 0.07 0.03 0.15 -0.04 1.41 1.62 1dfwA9 LEU 14 H 0.03 0.53 -0.11 -0.55 8.37 8.27 1dfwA9 LEU 14 HA 0.02 0.04 0.53 -0.75 4.35 4.19 1dfwA9 LEU 14 HB2 0.02 0.09 0.18 -0.04 1.64 1.88 1dfwA9 LEU 14 HB3 0.02 -0.02 0.04 -0.04 1.64 1.63 1dfwA9 LEU 14 HG 0.04 0.10 0.05 -0.04 1.64 1.79 1dfwA9 LEU 14 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1dfwA9 LEU 14 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1dfwA9 ILE 15 H 0.01 0.53 -0.06 -0.55 8.25 8.17 1dfwA9 ILE 15 HA 0.00 0.01 0.47 -0.75 4.18 3.91 1dfwA9 ILE 15 HB -0.01 0.08 0.19 -0.04 1.89 2.11 1dfwA9 ILE 15 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 1dfwA9 ILE 15 HG13 -0.01 0.08 0.09 -0.04 1.21 1.33 1dfwA9 ILE 15 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1dfwA9 ILE 15 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.72 1dfwA9 LYS 16 H 0.01 0.53 -0.10 -0.55 8.42 8.32 1dfwA9 LYS 16 HA 0.01 0.02 0.49 -0.75 4.32 4.09 1dfwA9 LYS 16 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 1dfwA9 LYS 16 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1dfwA9 LYS 16 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1dfwA9 LYS 16 HG3 0.02 0.11 0.07 -0.04 1.46 1.63 1dfwA9 LYS 16 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1dfwA9 LYS 16 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1dfwA9 LYS 16 HE2 0.07 -0.00 -0.23 -0.04 2.99 2.79 1dfwA9 LYS 16 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1dfwA9 ARG 17 H 0.02 0.47 -0.17 -0.55 8.46 8.22 1dfwA9 ARG 17 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1dfwA9 ARG 17 HB2 0.02 0.06 0.16 -0.04 1.90 2.10 1dfwA9 ARG 17 HB3 0.02 0.08 0.21 -0.04 1.80 2.07 1dfwA9 ARG 17 HG2 0.01 -0.03 0.04 -0.04 1.67 1.66 1dfwA9 ARG 17 HG3 0.02 -0.02 0.02 -0.04 1.67 1.64 1dfwA9 ARG 17 HD2 0.02 0.00 -0.04 -0.04 3.22 3.15 1dfwA9 ARG 17 HD3 0.01 0.01 -0.33 -0.04 3.22 2.88 1dfwA9 ILE 18 H 0.01 0.55 -0.08 -0.55 8.25 8.18 1dfwA9 ILE 18 HA 0.01 0.01 0.50 -0.75 4.18 3.95 1dfwA9 ILE 18 HB 0.01 0.07 0.17 -0.04 1.89 2.10 1dfwA9 ILE 18 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1dfwA9 ILE 18 HG13 0.01 0.08 0.08 -0.04 1.21 1.34 1dfwA9 ILE 18 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1dfwA9 ILE 18 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1dfwA9 GLN 19 H 0.01 0.47 -0.11 -0.55 8.47 8.29 1dfwA9 GLN 19 HA 0.00 0.10 0.48 -0.75 4.36 4.19 1dfwA9 GLN 19 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 1dfwA9 GLN 19 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1dfwA9 GLN 19 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.31 1dfwA9 GLN 19 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1dfwA9 GLN 19 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1dfwA9 GLN 19 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1dfwA9 ALA 20 H 0.01 0.44 -0.21 -0.55 8.40 8.09 1dfwA9 ALA 20 HA 0.01 0.00 0.48 -0.75 4.34 4.08 1dfwA9 ALA 20 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1dfwA9 MET 21 H 0.01 0.39 -0.19 -0.55 8.47 8.13 1dfwA9 MET 21 HA 0.01 0.02 0.59 -0.75 4.52 4.38 1dfwA9 MET 21 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1dfwA9 MET 21 HB3 0.01 0.08 0.19 -0.04 2.03 2.27 1dfwA9 MET 21 HG2 0.01 -0.01 -0.08 -0.04 2.63 2.51 1dfwA9 MET 21 HG3 0.01 -0.04 0.05 -0.04 2.56 2.53 1dfwA9 MET 21 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 1dfwA9 ILE 22 H 0.00 0.48 -0.06 -0.55 8.25 8.12 1dfwA9 ILE 22 HA 0.00 0.12 0.76 -0.75 4.18 4.32 1dfwA9 ILE 22 HB 0.00 0.03 0.13 -0.04 1.89 2.01 1dfwA9 ILE 22 HG12 0.00 -0.00 -0.05 -0.04 1.49 1.40 1dfwA9 ILE 22 HG13 0.00 -0.05 -0.18 -0.04 1.21 0.95 1dfwA9 ILE 22 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dfwA9 ILE 22 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1dfwA9 PRO 23 HA 0.00 0.15 0.42 -0.51 4.44 4.50 1dfwA9 PRO 23 HB2 0.00 -0.04 -0.07 -0.04 2.28 2.13 1dfwA9 PRO 23 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 1dfwA9 PRO 23 HG2 0.00 -0.04 0.09 -0.04 2.03 2.04 1dfwA9 PRO 23 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1dfwA9 PRO 23 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1dfwA9 PRO 23 HD3 0.00 0.31 0.04 -0.04 3.65 3.96 1dfwA9 LYS 24 H 0.00 0.19 0.13 -0.55 8.42 8.18 1dfwA9 LYS 24 HA 0.00 0.12 0.56 -0.75 4.32 4.25 1dfwA9 LYS 24 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 1dfwA9 LYS 24 HB3 0.00 -0.02 0.22 -0.04 1.79 1.95 1dfwA9 LYS 24 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1dfwA9 LYS 24 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 1dfwA9 LYS 24 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1dfwA9 LYS 24 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1dfwA9 LYS 24 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1dfwA9 LYS 24 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1dfwA9 GLY 25 H 0.00 0.45 0.01 -0.55 8.43 8.34 1dfwA9 GLY 25 HA2 0.00 0.03 0.16 -0.51 4.01 3.69 1dfwA9 GLY 25 HA3 0.00 0.07 0.22 -0.51 4.01 3.79