============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 -8.846 1.205 -2.742 -99.200 -91.000 TRP 6 1.040 -2.037 -2.039 1.746 -99.200 -91.000 TRP6 6 1.020 -2.343 0.196 0.967 -99.200 -91.000 TRP 8 1.040 6.599 -2.437 2.100 -99.200 -91.000 TRP6 8 1.020 6.820 -0.131 2.696 -99.200 -91.000 PHE 25 1.000 -16.139 -1.621 -4.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA7 PHE 1 HA -0.02 -0.01 -0.09 -0.75 4.62 3.74 1lfcA7 PHE 1 HB2 0.03 -0.01 0.00 -0.04 3.15 3.14 1lfcA7 PHE 1 HB3 0.04 -0.02 -0.05 -0.04 3.06 2.99 1lfcA7 PHE 1 HD2 -0.04 -0.00 -0.04 -0.04 7.28 7.16 1lfcA7 PHE 1 HE2 -0.14 -0.04 0.00 -0.04 7.38 7.16 1lfcA7 PHE 1 HZ -0.18 -0.01 -0.06 -0.04 7.32 7.03 1lfcA7 LYS 2 H 0.07 0.20 0.05 -0.55 8.42 8.18 1lfcA7 LYS 2 HA 0.11 -0.11 0.36 -0.75 4.32 3.92 1lfcA7 LYS 2 HB2 0.04 0.01 0.11 -0.04 1.87 1.98 1lfcA7 LYS 2 HB3 0.06 -0.05 0.17 -0.04 1.79 1.93 1lfcA7 LYS 2 HG2 -0.03 0.06 0.13 -0.04 1.46 1.58 1lfcA7 LYS 2 HG3 -0.02 0.03 0.16 -0.04 1.46 1.59 1lfcA7 LYS 2 HD2 0.04 -0.06 0.08 -0.04 1.69 1.70 1lfcA7 LYS 2 HD3 0.04 -0.01 0.08 -0.04 1.68 1.75 1lfcA7 LYS 2 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1lfcA7 LYS 2 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1lfcA7 CYS 3 H 0.09 -0.02 0.25 -0.55 8.50 8.27 1lfcA7 CYS 3 HA -0.52 0.18 0.36 -0.75 4.58 3.86 1lfcA7 CYS 3 HB2 -0.24 0.08 0.22 -0.04 2.97 2.98 1lfcA7 CYS 3 HB3 -0.39 -0.04 0.05 -0.04 2.97 2.54 1lfcA7 ARG 4 H -0.37 -0.18 0.15 -0.55 8.46 7.52 1lfcA7 ARG 4 HA 0.01 0.21 0.65 -0.75 4.34 4.46 1lfcA7 ARG 4 HB2 -0.06 0.02 0.03 -0.04 1.90 1.85 1lfcA7 ARG 4 HB3 -0.11 0.16 -0.32 -0.04 1.80 1.50 1lfcA7 ARG 4 HG2 -0.15 0.00 -0.10 -0.04 1.67 1.38 1lfcA7 ARG 4 HG3 -0.22 -0.30 0.05 -0.04 1.67 1.17 1lfcA7 ARG 4 HD2 -0.10 0.02 -0.12 -0.04 3.22 2.98 1lfcA7 ARG 4 HD3 -0.07 0.05 -0.68 -0.04 3.22 2.47 1lfcA7 ARG 5 H -0.29 -0.11 0.07 -0.55 8.46 7.57 1lfcA7 ARG 5 HA 0.02 0.27 0.83 -0.75 4.34 4.71 1lfcA7 ARG 5 HB2 -0.12 -0.05 -0.01 -0.04 1.90 1.69 1lfcA7 ARG 5 HB3 -0.08 0.01 0.16 -0.04 1.80 1.86 1lfcA7 ARG 5 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1lfcA7 ARG 5 HG3 -0.02 0.10 -0.19 -0.04 1.67 1.52 1lfcA7 ARG 5 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1lfcA7 ARG 5 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1lfcA7 TRP 6 H 0.32 0.19 -0.10 -0.55 7.97 7.84 1lfcA7 TRP 6 HA -0.13 0.36 0.53 -0.75 4.62 4.62 1lfcA7 TRP 6 HB2 -0.18 -0.00 0.12 -0.04 3.23 3.13 1lfcA7 TRP 6 HB3 -0.33 0.01 -0.11 -0.04 3.23 2.75 1lfcA7 TRP 6 HD1 -0.08 0.05 -0.14 -0.04 7.22 7.00 1lfcA7 TRP 6 HE1 -0.07 0.04 -0.15 -0.04 10.20 9.98 1lfcA7 TRP 6 HE3 -0.21 0.11 -0.78 -0.04 7.59 6.67 1lfcA7 TRP 6 HZ2 0.02 -0.00 0.01 -0.04 7.44 7.42 1lfcA7 TRP 6 HZ3 -0.07 0.02 0.00 -0.04 7.13 7.04 1lfcA7 TRP 6 HH2 0.05 0.04 -0.00 -0.04 7.19 7.23 1lfcA7 GLN 7 H -0.08 0.26 0.33 -0.55 8.47 8.43 1lfcA7 GLN 7 HA 0.08 0.06 0.57 -0.75 4.36 4.32 1lfcA7 GLN 7 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1lfcA7 GLN 7 HB3 -0.03 -0.02 0.22 -0.04 2.02 2.15 1lfcA7 GLN 7 HG2 0.04 -0.04 -0.15 -0.04 2.40 2.21 1lfcA7 GLN 7 HG3 0.10 0.07 -0.27 -0.04 2.39 2.25 1lfcA7 GLN 7 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1lfcA7 GLN 7 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1lfcA7 TRP 8 H 0.24 0.19 0.12 -0.55 7.97 7.98 1lfcA7 TRP 8 HA 0.09 -0.09 -0.10 -0.75 4.62 3.76 1lfcA7 TRP 8 HB2 0.04 -0.01 0.16 -0.04 3.23 3.38 1lfcA7 TRP 8 HB3 0.04 0.03 0.01 -0.04 3.23 3.26 1lfcA7 TRP 8 HD1 0.05 0.02 0.07 -0.04 7.22 7.32 1lfcA7 TRP 8 HE1 0.03 0.01 0.01 -0.04 10.20 10.20 1lfcA7 TRP 8 HE3 0.04 -0.06 -0.64 -0.04 7.59 6.89 1lfcA7 TRP 8 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1lfcA7 TRP 8 HZ3 0.02 0.36 -0.20 -0.04 7.13 7.28 1lfcA7 TRP 8 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1lfcA7 ARG 9 H 0.13 0.84 0.18 -0.55 8.46 9.06 1lfcA7 ARG 9 HA 0.11 0.05 0.52 -0.75 4.34 4.26 1lfcA7 ARG 9 HB2 0.08 0.21 0.28 -0.04 1.90 2.43 1lfcA7 ARG 9 HB3 0.07 -0.09 0.24 -0.04 1.80 1.97 1lfcA7 ARG 9 HG2 0.04 -0.07 0.10 -0.04 1.67 1.70 1lfcA7 ARG 9 HG3 0.04 0.25 0.21 -0.04 1.67 2.12 1lfcA7 ARG 9 HD2 -0.00 -0.08 0.07 -0.04 3.22 3.17 1lfcA7 ARG 9 HD3 0.03 0.01 0.08 -0.04 3.22 3.30 1lfcA7 MET 10 H 0.08 0.08 0.18 -0.55 8.47 8.26 1lfcA7 MET 10 HA 0.09 0.07 0.55 -0.75 4.52 4.47 1lfcA7 MET 10 HB2 0.05 0.00 0.05 -0.04 2.15 2.21 1lfcA7 MET 10 HB3 0.05 0.04 0.12 -0.04 2.03 2.19 1lfcA7 MET 10 HG2 0.06 0.02 0.02 -0.04 2.63 2.69 1lfcA7 MET 10 HG3 0.05 -0.02 0.14 -0.04 2.56 2.68 1lfcA7 MET 10 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1lfcA7 LYS 11 H 0.06 0.19 0.17 -0.55 8.42 8.29 1lfcA7 LYS 11 HA 0.06 0.03 0.53 -0.75 4.32 4.18 1lfcA7 LYS 11 HB2 0.14 -0.18 -0.42 -0.04 1.87 1.36 1lfcA7 LYS 11 HB3 0.09 0.05 0.10 -0.04 1.79 1.99 1lfcA7 LYS 11 HG2 0.10 0.12 -0.08 -0.04 1.46 1.57 1lfcA7 LYS 11 HG3 0.13 0.02 -0.20 -0.04 1.46 1.37 1lfcA7 LYS 11 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 1lfcA7 LYS 11 HD3 0.06 -0.04 0.13 -0.04 1.68 1.79 1lfcA7 LYS 11 HE2 0.05 0.03 0.04 -0.04 2.99 3.06 1lfcA7 LYS 11 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1lfcA7 LYS 12 H 0.05 0.08 0.10 -0.55 8.42 8.09 1lfcA7 LYS 12 HA 0.02 0.00 0.32 -0.75 4.32 3.91 1lfcA7 LYS 12 HB2 0.03 0.14 0.03 -0.04 1.87 2.02 1lfcA7 LYS 12 HB3 0.02 -0.09 0.19 -0.04 1.79 1.86 1lfcA7 LYS 12 HG2 0.03 -0.00 0.06 -0.04 1.46 1.50 1lfcA7 LYS 12 HG3 0.04 -0.06 0.11 -0.04 1.46 1.50 1lfcA7 LYS 12 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1lfcA7 LYS 12 HD3 0.05 0.09 0.02 -0.04 1.68 1.80 1lfcA7 LYS 12 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1lfcA7 LYS 12 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1lfcA7 LEU 13 H 0.01 0.06 0.13 -0.55 8.37 8.02 1lfcA7 LEU 13 HA 0.00 0.06 0.50 -0.75 4.35 4.16 1lfcA7 LEU 13 HB2 -0.00 0.01 0.05 -0.04 1.64 1.65 1lfcA7 LEU 13 HB3 0.00 -0.01 0.12 -0.04 1.64 1.72 1lfcA7 LEU 13 HG 0.00 -0.01 0.12 -0.04 1.64 1.72 1lfcA7 LEU 13 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1lfcA7 LEU 13 HD23 0.00 -0.00 0.05 -0.04 0.89 0.91 1lfcA7 GLY 14 H -0.01 0.11 0.14 -0.55 8.43 8.13 1lfcA7 GLY 14 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.75 1lfcA7 GLY 14 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 1lfcA7 ALA 15 H -0.02 0.13 -0.53 -0.55 8.40 7.44 1lfcA7 ALA 15 HA -0.09 0.07 0.50 -0.75 4.34 4.07 1lfcA7 ALA 15 HB3 0.01 0.02 -0.24 -0.04 1.41 1.17 1lfcA7 PRO 16 HA 0.15 0.11 0.42 -0.51 4.44 4.61 1lfcA7 PRO 16 HB2 0.58 -0.08 -0.07 -0.04 2.28 2.67 1lfcA7 PRO 16 HB3 0.06 0.03 0.00 -0.04 2.02 2.08 1lfcA7 PRO 16 HG2 -1.40 -0.01 -0.06 -0.04 2.03 0.52 1lfcA7 PRO 16 HG3 -0.53 0.03 -0.01 -0.04 2.03 1.48 1lfcA7 PRO 16 HD2 -0.37 0.12 0.10 -0.04 3.68 3.49 1lfcA7 PRO 16 HD3 -0.22 0.09 -0.03 -0.04 3.65 3.46 1lfcA7 SER 17 H 0.42 0.79 -0.09 -0.55 8.46 9.03 1lfcA7 SER 17 HA 0.33 0.16 0.74 -0.75 4.49 4.97 1lfcA7 SER 17 HB2 0.10 -0.06 -0.01 -0.04 3.95 3.93 1lfcA7 SER 17 HB3 0.14 0.03 -0.12 -0.04 3.93 3.94 1lfcA7 ILE 18 H -1.18 0.20 -0.04 -0.55 8.25 6.68 1lfcA7 ILE 18 HA -0.36 0.08 0.07 -0.75 4.18 3.21 1lfcA7 ILE 18 HB -3.84 -0.01 0.05 -0.04 1.89 -1.95 1lfcA7 ILE 18 HG12 -0.25 -0.11 -0.38 -0.04 1.49 0.71 1lfcA7 ILE 18 HG13 -1.03 -0.14 -0.23 -0.04 1.21 -0.24 1lfcA7 ILE 18 HG23 -0.58 -0.00 -0.05 -0.04 0.93 0.25 1lfcA7 ILE 18 HD13 -0.53 -0.03 0.02 -0.04 0.88 0.29 1lfcA7 THR 19 H -0.01 0.28 0.12 -0.55 8.28 8.13 1lfcA7 THR 19 HA 0.38 0.19 0.81 -0.75 4.39 5.02 1lfcA7 THR 19 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1lfcA7 THR 19 HG23 0.01 0.04 0.09 -0.04 1.22 1.31 1lfcA7 CYS 20 H -0.26 0.16 0.14 -0.55 8.50 7.99 1lfcA7 CYS 20 HA -1.99 -0.02 0.56 -0.75 4.58 2.37 1lfcA7 CYS 20 HB2 -0.91 0.03 0.14 -0.04 2.97 2.19 1lfcA7 CYS 20 HB3 -0.20 0.03 0.21 -0.04 2.97 2.97 1lfcA7 VAL 21 H -0.66 0.08 0.13 -0.55 8.24 7.25 1lfcA7 VAL 21 HA -0.20 0.23 0.87 -0.75 4.13 4.28 1lfcA7 VAL 21 HB -0.13 0.00 0.21 -0.04 2.12 2.16 1lfcA7 VAL 21 HG13 -0.20 0.02 0.07 -0.04 0.97 0.83 1lfcA7 VAL 21 HG23 -0.19 -0.07 0.11 -0.04 0.95 0.76 1lfcA7 ARG 22 H -0.41 0.14 -0.17 -0.55 8.46 7.46 1lfcA7 ARG 22 HA -0.21 0.14 0.53 -0.75 4.34 4.05 1lfcA7 ARG 22 HB2 -0.23 0.07 -0.39 -0.04 1.90 1.31 1lfcA7 ARG 22 HB3 -0.30 -0.14 -0.03 -0.04 1.80 1.29 1lfcA7 ARG 22 HG2 -0.18 0.02 -0.09 -0.04 1.67 1.38 1lfcA7 ARG 22 HG3 -0.18 -0.04 0.08 -0.04 1.67 1.49 1lfcA7 ARG 22 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.99 1lfcA7 ARG 22 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.09 1lfcA7 ARG 23 H -0.27 0.18 -0.02 -0.55 8.46 7.80 1lfcA7 ARG 23 HA -1.05 0.30 0.75 -0.75 4.34 3.59 1lfcA7 ARG 23 HB2 -0.30 0.02 0.13 -0.04 1.90 1.71 1lfcA7 ARG 23 HB3 0.03 0.03 -0.07 -0.04 1.80 1.75 1lfcA7 ARG 23 HG2 -0.16 -0.05 -0.00 -0.04 1.67 1.42 1lfcA7 ARG 23 HG3 -0.26 0.01 0.03 -0.04 1.67 1.40 1lfcA7 ARG 23 HD2 -0.23 0.01 0.03 -0.04 3.22 2.98 1lfcA7 ARG 23 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 1lfcA7 ALA 24 H -0.38 0.16 -0.40 -0.55 8.40 7.23 1lfcA7 ALA 24 HA -0.16 -0.04 0.36 -0.75 4.34 3.74 1lfcA7 ALA 24 HB3 -0.12 0.03 0.05 -0.04 1.41 1.33 1lfcA7 PHE 25 H -0.16 0.13 0.20 -0.55 8.34 7.96 1lfcA7 PHE 25 HA 0.01 0.08 0.09 -0.75 4.62 4.04 1lfcA7 PHE 25 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.16 1lfcA7 PHE 25 HB3 0.00 0.00 0.06 -0.04 3.06 3.09 1lfcA7 PHE 25 HD2 0.03 0.01 0.03 -0.04 7.28 7.31 1lfcA7 PHE 25 HE2 0.04 -0.02 0.01 -0.04 7.38 7.38 1lfcA7 PHE 25 HZ 0.04 -0.02 0.01 -0.04 7.32 7.30