============================================================================= 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 4.362 8.509 -11.129 -99.200 -91.000 TYR 7 0.840 14.221 13.265 -10.540 -99.200 -91.000 TRP 9 1.040 16.925 16.716 -15.480 -99.200 -91.000 TRP6 9 1.020 18.141 14.795 -14.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfwA8 PHE 1 HA 0.01 -0.05 0.17 -0.75 4.62 3.99 1dfwA8 PHE 1 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 1dfwA8 PHE 1 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 1dfwA8 PHE 1 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1dfwA8 PHE 1 HE2 0.03 0.00 -0.10 -0.04 7.38 7.28 1dfwA8 PHE 1 HZ 0.04 -0.10 -0.33 -0.04 7.32 6.88 1dfwA8 PRO 2 HA -0.05 0.12 0.52 -0.51 4.44 4.53 1dfwA8 PRO 2 HB2 -0.05 0.00 0.00 -0.04 2.28 2.19 1dfwA8 PRO 2 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1dfwA8 PRO 2 HG2 -0.08 -0.02 0.11 -0.04 2.03 1.99 1dfwA8 PRO 2 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 1dfwA8 PRO 2 HD2 -0.08 0.05 0.19 -0.04 3.68 3.80 1dfwA8 PRO 2 HD3 -0.00 0.20 0.13 -0.04 3.65 3.94 1dfwA8 ILE 3 H -0.31 0.12 -0.01 -0.55 8.25 7.50 1dfwA8 ILE 3 HA -0.14 0.21 0.74 -0.75 4.18 4.24 1dfwA8 ILE 3 HB -0.11 0.03 -0.02 -0.04 1.89 1.75 1dfwA8 ILE 3 HG12 -0.13 -0.01 0.08 -0.04 1.49 1.40 1dfwA8 ILE 3 HG13 -0.22 -0.04 0.07 -0.04 1.21 0.97 1dfwA8 ILE 3 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 1dfwA8 ILE 3 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.80 1dfwA8 PRO 4 HA -0.04 0.12 0.32 -0.51 4.44 4.33 1dfwA8 PRO 4 HB2 0.06 0.00 0.16 -0.04 2.28 2.46 1dfwA8 PRO 4 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 1dfwA8 PRO 4 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1dfwA8 PRO 4 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1dfwA8 PRO 4 HD2 -0.07 0.05 0.17 -0.04 3.68 3.80 1dfwA8 PRO 4 HD3 -0.07 0.26 0.17 -0.04 3.65 3.97 1dfwA8 LEU 5 H -0.23 0.62 -0.01 -0.55 8.37 8.20 1dfwA8 LEU 5 HA 0.09 0.19 0.75 -0.75 4.35 4.62 1dfwA8 LEU 5 HB2 0.00 0.02 -0.22 -0.04 1.64 1.40 1dfwA8 LEU 5 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1dfwA8 LEU 5 HG 0.11 -0.09 -0.12 -0.04 1.64 1.49 1dfwA8 LEU 5 HD13 0.00 0.02 -0.03 -0.04 0.93 0.87 1dfwA8 LEU 5 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1dfwA8 PRO 6 HA 0.27 0.11 0.37 -0.51 4.44 4.68 1dfwA8 PRO 6 HB2 0.09 -0.01 0.21 -0.04 2.28 2.53 1dfwA8 PRO 6 HB3 0.05 0.03 0.08 -0.04 2.02 2.15 1dfwA8 PRO 6 HG2 0.09 0.05 0.03 -0.04 2.03 2.16 1dfwA8 PRO 6 HG3 0.17 0.06 -0.05 -0.04 2.03 2.17 1dfwA8 PRO 6 HD2 0.11 0.09 0.12 -0.04 3.68 3.96 1dfwA8 PRO 6 HD3 0.19 0.25 -0.15 -0.04 3.65 3.90 1dfwA8 TYR 7 H 0.34 0.57 0.24 -0.55 8.29 8.89 1dfwA8 TYR 7 HA 0.11 0.12 0.60 -0.75 4.56 4.64 1dfwA8 TYR 7 HB2 0.11 0.10 0.02 -0.04 3.06 3.24 1dfwA8 TYR 7 HB3 0.13 0.03 0.23 -0.04 2.98 3.33 1dfwA8 TYR 7 HD2 0.15 0.01 0.00 -0.04 7.15 7.27 1dfwA8 TYR 7 HE2 0.18 0.04 -0.00 -0.04 6.85 7.02 1dfwA8 CYS 8 H 0.23 0.47 0.14 -0.55 8.50 8.79 1dfwA8 CYS 8 HA 0.09 0.09 0.34 -0.75 4.58 4.34 1dfwA8 CYS 8 HB2 0.09 0.04 0.05 -0.04 2.97 3.11 1dfwA8 CYS 8 HB3 0.10 0.10 0.11 -0.04 2.97 3.24 1dfwA8 TRP 9 H 0.40 0.15 -0.06 -0.55 7.97 7.91 1dfwA8 TRP 9 HA -0.02 0.11 0.49 -0.75 4.62 4.45 1dfwA8 TRP 9 HB2 0.08 0.04 0.09 -0.04 3.23 3.40 1dfwA8 TRP 9 HB3 0.14 -0.01 0.06 -0.04 3.23 3.38 1dfwA8 TRP 9 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 1dfwA8 TRP 9 HE1 0.01 0.03 -0.00 -0.04 10.20 10.19 1dfwA8 TRP 9 HE3 -0.33 -0.04 -0.21 -0.04 7.59 6.97 1dfwA8 TRP 9 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1dfwA8 TRP 9 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 1dfwA8 TRP 9 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1dfwA8 LEU 10 H -0.30 0.12 -0.24 -0.55 8.37 7.41 1dfwA8 LEU 10 HA -0.51 0.08 0.57 -0.75 4.35 3.74 1dfwA8 LEU 10 HB2 -1.19 -0.03 0.10 -0.04 1.64 0.48 1dfwA8 LEU 10 HB3 -0.40 0.11 0.15 -0.04 1.64 1.46 1dfwA8 LEU 10 HG -0.10 0.02 0.03 -0.04 1.64 1.55 1dfwA8 LEU 10 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 1dfwA8 LEU 10 HD23 -0.11 -0.00 0.04 -0.04 0.89 0.78 1dfwA8 CYS 11 H -0.09 0.45 -0.02 -0.55 8.50 8.30 1dfwA8 CYS 11 HA -0.05 0.05 0.44 -0.75 4.58 4.26 1dfwA8 CYS 11 HB2 0.03 0.04 0.08 -0.04 2.97 3.08 1dfwA8 CYS 11 HB3 -0.01 0.08 0.13 -0.04 2.97 3.12 1dfwA8 ARG 12 H -0.14 0.42 -0.18 -0.55 8.46 8.00 1dfwA8 ARG 12 HA -0.11 0.03 0.46 -0.75 4.34 3.98 1dfwA8 ARG 12 HB2 -0.08 0.06 0.14 -0.04 1.90 1.98 1dfwA8 ARG 12 HB3 -0.26 0.08 0.17 -0.04 1.80 1.75 1dfwA8 ARG 12 HG2 -0.15 -0.01 -0.09 -0.04 1.67 1.37 1dfwA8 ARG 12 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.59 1dfwA8 ARG 12 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 1dfwA8 ARG 12 HD3 -0.14 0.01 0.00 -0.04 3.22 3.05 1dfwA8 ALA 13 H -0.44 0.41 -0.16 -0.55 8.40 7.65 1dfwA8 ALA 13 HA -0.30 0.01 0.48 -0.75 4.34 3.78 1dfwA8 ALA 13 HB3 -0.59 0.03 0.15 -0.04 1.41 0.95 1dfwA8 LEU 14 H -0.19 0.53 -0.11 -0.55 8.37 8.05 1dfwA8 LEU 14 HA -0.09 0.03 0.52 -0.75 4.35 4.05 1dfwA8 LEU 14 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 1dfwA8 LEU 14 HB3 -0.07 0.10 0.18 -0.04 1.64 1.81 1dfwA8 LEU 14 HG -0.04 -0.00 -0.09 -0.04 1.64 1.47 1dfwA8 LEU 14 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1dfwA8 LEU 14 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1dfwA8 ILE 15 H -0.09 0.53 -0.06 -0.55 8.25 8.07 1dfwA8 ILE 15 HA -0.05 0.02 0.46 -0.75 4.18 3.85 1dfwA8 ILE 15 HB -0.07 0.08 0.19 -0.04 1.89 2.05 1dfwA8 ILE 15 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.42 1dfwA8 ILE 15 HG13 -0.05 0.09 0.09 -0.04 1.21 1.30 1dfwA8 ILE 15 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1dfwA8 ILE 15 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 1dfwA8 LYS 16 H -0.10 0.53 -0.09 -0.55 8.42 8.21 1dfwA8 LYS 16 HA -0.05 0.02 0.50 -0.75 4.32 4.03 1dfwA8 LYS 16 HB2 -0.12 0.07 0.16 -0.04 1.87 1.95 1dfwA8 LYS 16 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 1dfwA8 LYS 16 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 1dfwA8 LYS 16 HG3 -0.09 0.13 0.08 -0.04 1.46 1.54 1dfwA8 LYS 16 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.56 1dfwA8 LYS 16 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.52 1dfwA8 LYS 16 HE2 -0.20 0.05 -0.29 -0.04 2.99 2.50 1dfwA8 LYS 16 HE3 -0.16 0.00 -0.01 -0.04 2.99 2.78 1dfwA8 ARG 17 H -0.08 0.47 -0.17 -0.55 8.46 8.12 1dfwA8 ARG 17 HA -0.05 0.01 0.45 -0.75 4.34 4.00 1dfwA8 ARG 17 HB2 -0.07 0.05 0.15 -0.04 1.90 1.99 1dfwA8 ARG 17 HB3 -0.06 0.09 0.22 -0.04 1.80 2.01 1dfwA8 ARG 17 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1dfwA8 ARG 17 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.57 1dfwA8 ARG 17 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.11 1dfwA8 ARG 17 HD3 -0.03 0.02 -0.34 -0.04 3.22 2.83 1dfwA8 ILE 18 H -0.04 0.55 -0.07 -0.55 8.25 8.13 1dfwA8 ILE 18 HA -0.02 0.02 0.58 -0.75 4.18 4.00 1dfwA8 ILE 18 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1dfwA8 ILE 18 HG12 -0.03 0.12 0.18 -0.04 1.49 1.71 1dfwA8 ILE 18 HG13 -0.03 0.08 0.11 -0.04 1.21 1.33 1dfwA8 ILE 18 HG23 -0.02 0.01 0.04 -0.04 0.93 0.91 1dfwA8 ILE 18 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.80 1dfwA8 GLN 19 H -0.03 0.47 -0.11 -0.55 8.47 8.25 1dfwA8 GLN 19 HA -0.02 0.11 0.50 -0.75 4.36 4.19 1dfwA8 GLN 19 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 1dfwA8 GLN 19 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 1dfwA8 GLN 19 HG2 -0.03 0.09 0.08 -0.04 2.40 2.50 1dfwA8 GLN 19 HG3 -0.03 -0.07 0.01 -0.04 2.39 2.26 1dfwA8 GLN 19 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 1dfwA8 GLN 19 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 1dfwA8 ALA 20 H -0.03 0.44 -0.21 -0.55 8.40 8.06 1dfwA8 ALA 20 HA -0.02 0.01 0.48 -0.75 4.34 4.05 1dfwA8 ALA 20 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1dfwA8 MET 21 H -0.02 0.39 -0.19 -0.55 8.47 8.10 1dfwA8 MET 21 HA -0.01 0.02 0.60 -0.75 4.52 4.37 1dfwA8 MET 21 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 1dfwA8 MET 21 HB3 -0.02 0.08 0.19 -0.04 2.03 2.24 1dfwA8 MET 21 HG2 -0.01 -0.00 -0.08 -0.04 2.63 2.50 1dfwA8 MET 21 HG3 -0.01 -0.05 0.05 -0.04 2.56 2.52 1dfwA8 MET 21 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03 1dfwA8 ILE 22 H -0.01 0.48 -0.07 -0.55 8.25 8.10 1dfwA8 ILE 22 HA -0.01 0.12 0.77 -0.75 4.18 4.31 1dfwA8 ILE 22 HB -0.01 0.02 0.13 -0.04 1.89 1.98 1dfwA8 ILE 22 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 1dfwA8 ILE 22 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.09 1dfwA8 ILE 22 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1dfwA8 ILE 22 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 1dfwA8 PRO 23 HA -0.01 0.14 0.42 -0.51 4.44 4.48 1dfwA8 PRO 23 HB2 -0.01 -0.04 -0.06 -0.04 2.28 2.14 1dfwA8 PRO 23 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 1dfwA8 PRO 23 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.04 1dfwA8 PRO 23 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1dfwA8 PRO 23 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1dfwA8 PRO 23 HD3 -0.01 0.31 0.04 -0.04 3.65 3.95 1dfwA8 LYS 24 H -0.01 0.19 0.13 -0.55 8.42 8.18 1dfwA8 LYS 24 HA -0.01 0.13 0.61 -0.75 4.32 4.29 1dfwA8 LYS 24 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1dfwA8 LYS 24 HB3 -0.01 -0.02 0.22 -0.04 1.79 1.94 1dfwA8 LYS 24 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1dfwA8 LYS 24 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 1dfwA8 LYS 24 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1dfwA8 LYS 24 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.66 1dfwA8 LYS 24 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1dfwA8 LYS 24 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1dfwA8 GLY 25 H -0.01 0.43 -0.03 -0.55 8.43 8.27 1dfwA8 GLY 25 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 1dfwA8 GLY 25 HA3 -0.00 0.08 0.22 -0.51 4.01 3.79