============================================================================= 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 -9.506 1.748 -2.442 -99.200 -91.000 TRP 6 1.040 -2.199 -2.521 1.887 -99.200 -91.000 TRP6 6 1.020 -2.615 -0.282 1.174 -99.200 -91.000 TRP 8 1.040 6.637 -2.898 1.775 -99.200 -91.000 TRP6 8 1.020 6.769 -0.672 2.631 -99.200 -91.000 PHE 25 1.000 -15.552 -2.726 -5.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA6 PHE 1 HA 0.07 -0.07 0.18 -0.75 4.62 4.05 1lfcA6 PHE 1 HB2 0.10 -0.02 0.03 -0.04 3.15 3.21 1lfcA6 PHE 1 HB3 0.16 -0.05 -0.07 -0.04 3.06 3.05 1lfcA6 PHE 1 HD2 -0.02 -0.02 -0.14 -0.04 7.28 7.05 1lfcA6 PHE 1 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1lfcA6 PHE 1 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1lfcA6 LYS 2 H -0.83 0.07 0.04 -0.55 8.42 7.14 1lfcA6 LYS 2 HA -0.03 0.03 0.58 -0.75 4.32 4.14 1lfcA6 LYS 2 HB2 -0.41 -0.13 0.02 -0.04 1.87 1.31 1lfcA6 LYS 2 HB3 -0.15 0.20 0.15 -0.04 1.79 1.95 1lfcA6 LYS 2 HG2 -0.12 -0.09 -0.05 -0.04 1.46 1.16 1lfcA6 LYS 2 HG3 -0.18 -0.01 0.06 -0.04 1.46 1.29 1lfcA6 LYS 2 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.64 1lfcA6 LYS 2 HD3 -0.06 0.02 0.08 -0.04 1.68 1.69 1lfcA6 LYS 2 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1lfcA6 LYS 2 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1lfcA6 CYS 3 H 0.07 0.16 0.18 -0.55 8.50 8.35 1lfcA6 CYS 3 HA -0.14 0.44 0.83 -0.75 4.58 4.95 1lfcA6 CYS 3 HB2 -0.11 0.16 -0.20 -0.04 2.97 2.79 1lfcA6 CYS 3 HB3 -0.26 -0.03 0.01 -0.04 2.97 2.65 1lfcA6 ARG 4 H -0.28 -0.10 0.12 -0.55 8.46 7.64 1lfcA6 ARG 4 HA -0.01 0.20 0.72 -0.75 4.34 4.50 1lfcA6 ARG 4 HB2 -0.07 0.09 -0.16 -0.04 1.90 1.72 1lfcA6 ARG 4 HB3 -0.11 -0.08 -0.07 -0.04 1.80 1.49 1lfcA6 ARG 4 HG2 -0.02 0.02 0.01 -0.04 1.67 1.63 1lfcA6 ARG 4 HG3 -0.04 -0.00 -0.04 -0.04 1.67 1.54 1lfcA6 ARG 4 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.02 1lfcA6 ARG 4 HD3 -0.07 0.02 -0.46 -0.04 3.22 2.68 1lfcA6 ARG 5 H -0.24 -0.09 0.02 -0.55 8.46 7.60 1lfcA6 ARG 5 HA 0.06 0.19 0.69 -0.75 4.34 4.52 1lfcA6 ARG 5 HB2 -0.01 0.12 -0.19 -0.04 1.90 1.78 1lfcA6 ARG 5 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.69 1lfcA6 ARG 5 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 1lfcA6 ARG 5 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.40 1lfcA6 ARG 5 HD2 0.06 0.05 0.09 -0.04 3.22 3.38 1lfcA6 ARG 5 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1lfcA6 TRP 6 H 0.36 0.16 0.02 -0.55 7.97 7.97 1lfcA6 TRP 6 HA -0.12 0.26 0.56 -0.75 4.62 4.56 1lfcA6 TRP 6 HB2 -0.17 -0.02 0.10 -0.04 3.23 3.10 1lfcA6 TRP 6 HB3 -0.31 0.04 -0.17 -0.04 3.23 2.74 1lfcA6 TRP 6 HD1 -0.05 0.00 -0.04 -0.04 7.22 7.09 1lfcA6 TRP 6 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.09 1lfcA6 TRP 6 HE3 -0.20 0.11 -0.72 -0.04 7.59 6.73 1lfcA6 TRP 6 HZ2 0.04 0.19 -0.05 -0.04 7.44 7.58 1lfcA6 TRP 6 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.95 1lfcA6 TRP 6 HH2 0.01 0.07 -0.04 -0.04 7.19 7.19 1lfcA6 GLN 7 H -0.07 0.28 0.29 -0.55 8.47 8.43 1lfcA6 GLN 7 HA 0.05 0.13 0.82 -0.75 4.36 4.61 1lfcA6 GLN 7 HB2 0.00 0.05 0.03 -0.04 2.15 2.19 1lfcA6 GLN 7 HB3 -0.03 -0.03 0.18 -0.04 2.02 2.09 1lfcA6 GLN 7 HG2 0.04 -0.04 -0.24 -0.04 2.40 2.12 1lfcA6 GLN 7 HG3 0.09 0.06 -0.21 -0.04 2.39 2.30 1lfcA6 GLN 7 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1lfcA6 GLN 7 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1lfcA6 TRP 8 H 0.25 0.17 0.09 -0.55 7.97 7.94 1lfcA6 TRP 8 HA 0.07 -0.07 -0.03 -0.75 4.62 3.83 1lfcA6 TRP 8 HB2 0.04 -0.01 0.18 -0.04 3.23 3.39 1lfcA6 TRP 8 HB3 0.03 0.08 0.02 -0.04 3.23 3.32 1lfcA6 TRP 8 HD1 0.05 0.02 0.05 -0.04 7.22 7.29 1lfcA6 TRP 8 HE1 0.03 0.01 -0.01 -0.04 10.20 10.19 1lfcA6 TRP 8 HE3 0.03 -0.06 -0.64 -0.04 7.59 6.89 1lfcA6 TRP 8 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 1lfcA6 TRP 8 HZ3 0.01 0.41 -0.19 -0.04 7.13 7.32 1lfcA6 TRP 8 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 1lfcA6 ARG 9 H 0.13 0.83 0.16 -0.55 8.46 9.02 1lfcA6 ARG 9 HA 0.10 0.05 0.49 -0.75 4.34 4.22 1lfcA6 ARG 9 HB2 0.07 0.22 0.28 -0.04 1.90 2.43 1lfcA6 ARG 9 HB3 0.06 -0.05 0.22 -0.04 1.80 1.98 1lfcA6 ARG 9 HG2 0.03 -0.00 0.01 -0.04 1.67 1.68 1lfcA6 ARG 9 HG3 0.01 -0.03 0.16 -0.04 1.67 1.77 1lfcA6 ARG 9 HD2 0.02 0.01 0.09 -0.04 3.22 3.29 1lfcA6 ARG 9 HD3 0.02 -0.03 0.06 -0.04 3.22 3.23 1lfcA6 MET 10 H 0.07 0.07 0.18 -0.55 8.47 8.24 1lfcA6 MET 10 HA 0.08 0.15 0.63 -0.75 4.52 4.63 1lfcA6 MET 10 HB2 0.04 -0.02 0.04 -0.04 2.15 2.18 1lfcA6 MET 10 HB3 0.04 0.05 0.10 -0.04 2.03 2.18 1lfcA6 MET 10 HG2 0.04 0.02 0.03 -0.04 2.63 2.67 1lfcA6 MET 10 HG3 0.06 -0.03 -0.01 -0.04 2.56 2.54 1lfcA6 MET 10 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1lfcA6 LYS 11 H 0.05 0.29 0.12 -0.55 8.42 8.33 1lfcA6 LYS 11 HA 0.05 0.02 0.48 -0.75 4.32 4.11 1lfcA6 LYS 11 HB2 0.11 -0.08 -0.62 -0.04 1.87 1.25 1lfcA6 LYS 11 HB3 0.07 0.20 0.01 -0.04 1.79 2.04 1lfcA6 LYS 11 HG2 0.05 -0.09 0.12 -0.04 1.46 1.50 1lfcA6 LYS 11 HG3 0.07 0.06 -0.01 -0.04 1.46 1.54 1lfcA6 LYS 11 HD2 0.08 -0.03 -0.09 -0.04 1.69 1.62 1lfcA6 LYS 11 HD3 0.09 0.16 -0.12 -0.04 1.68 1.78 1lfcA6 LYS 11 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 1lfcA6 LYS 11 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1lfcA6 LYS 12 H 0.04 0.05 0.08 -0.55 8.42 8.04 1lfcA6 LYS 12 HA 0.02 -0.00 0.32 -0.75 4.32 3.90 1lfcA6 LYS 12 HB2 0.03 0.10 0.15 -0.04 1.87 2.11 1lfcA6 LYS 12 HB3 0.02 -0.12 0.22 -0.04 1.79 1.87 1lfcA6 LYS 12 HG2 0.03 -0.03 0.10 -0.04 1.46 1.51 1lfcA6 LYS 12 HG3 0.03 0.04 0.09 -0.04 1.46 1.58 1lfcA6 LYS 12 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1lfcA6 LYS 12 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 1lfcA6 LYS 12 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1lfcA6 LYS 12 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1lfcA6 LEU 13 H 0.01 -0.00 0.12 -0.55 8.37 7.95 1lfcA6 LEU 13 HA -0.00 0.03 0.32 -0.75 4.35 3.95 1lfcA6 LEU 13 HB2 0.00 -0.00 0.16 -0.04 1.64 1.76 1lfcA6 LEU 13 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 1lfcA6 LEU 13 HG -0.00 0.04 0.12 -0.04 1.64 1.75 1lfcA6 LEU 13 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 1lfcA6 LEU 13 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 1lfcA6 GLY 14 H -0.02 0.06 0.13 -0.55 8.43 8.05 1lfcA6 GLY 14 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1lfcA6 GLY 14 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.71 1lfcA6 ALA 15 H -0.03 -0.20 -0.91 -0.55 8.40 6.71 1lfcA6 ALA 15 HA -0.12 -0.03 0.31 -0.75 4.34 3.75 1lfcA6 ALA 15 HB3 -0.00 -0.06 -0.00 -0.04 1.41 1.31 1lfcA6 PRO 16 HA 0.14 0.13 0.39 -0.51 4.44 4.59 1lfcA6 PRO 16 HB2 0.59 -0.15 -0.02 -0.04 2.28 2.65 1lfcA6 PRO 16 HB3 0.08 0.08 0.08 -0.04 2.02 2.21 1lfcA6 PRO 16 HG2 -1.41 -0.09 -0.01 -0.04 2.03 0.47 1lfcA6 PRO 16 HG3 -0.47 0.01 0.07 -0.04 2.03 1.60 1lfcA6 PRO 16 HD2 -0.49 -0.05 0.17 -0.04 3.68 3.27 1lfcA6 PRO 16 HD3 -0.25 0.30 0.24 -0.04 3.65 3.90 1lfcA6 SER 17 H 0.41 0.57 -0.07 -0.55 8.46 8.83 1lfcA6 SER 17 HA 0.33 0.16 0.77 -0.75 4.49 5.00 1lfcA6 SER 17 HB2 0.11 -0.05 0.05 -0.04 3.95 4.02 1lfcA6 SER 17 HB3 0.09 -0.00 -0.04 -0.04 3.93 3.94 1lfcA6 ILE 18 H -1.25 0.19 -0.04 -0.55 8.25 6.61 1lfcA6 ILE 18 HA -0.39 0.22 0.04 -0.75 4.18 3.29 1lfcA6 ILE 18 HB -3.86 -0.01 -0.00 -0.04 1.89 -2.03 1lfcA6 ILE 18 HG12 -0.21 -0.13 -0.60 -0.04 1.49 0.50 1lfcA6 ILE 18 HG13 -0.79 -0.14 -0.68 -0.04 1.21 -0.44 1lfcA6 ILE 18 HG23 -0.62 -0.00 -0.07 -0.04 0.93 0.20 1lfcA6 ILE 18 HD13 -0.54 -0.02 -0.05 -0.04 0.88 0.23 1lfcA6 THR 19 H -0.03 0.41 0.26 -0.55 8.28 8.37 1lfcA6 THR 19 HA 0.33 0.20 0.80 -0.75 4.39 4.96 1lfcA6 THR 19 HB -0.05 0.02 0.04 -0.04 4.32 4.29 1lfcA6 THR 19 HG23 -0.04 0.03 0.09 -0.04 1.22 1.26 1lfcA6 CYS 20 H -0.26 0.18 0.12 -0.55 8.50 7.98 1lfcA6 CYS 20 HA -1.99 -0.01 0.52 -0.75 4.58 2.35 1lfcA6 CYS 20 HB2 -1.21 0.08 0.05 -0.04 2.97 1.85 1lfcA6 CYS 20 HB3 -0.49 0.01 0.17 -0.04 2.97 2.62 1lfcA6 VAL 21 H -0.61 0.14 0.09 -0.55 8.24 7.30 1lfcA6 VAL 21 HA -0.20 0.22 0.80 -0.75 4.13 4.19 1lfcA6 VAL 21 HB -0.12 -0.00 0.18 -0.04 2.12 2.13 1lfcA6 VAL 21 HG13 -0.18 0.03 0.12 -0.04 0.97 0.90 1lfcA6 VAL 21 HG23 -0.15 -0.07 0.09 -0.04 0.95 0.78 1lfcA6 ARG 22 H -0.32 0.17 -0.41 -0.55 8.46 7.36 1lfcA6 ARG 22 HA -0.14 0.13 0.54 -0.75 4.34 4.12 1lfcA6 ARG 22 HB2 -0.17 0.13 -0.37 -0.04 1.90 1.45 1lfcA6 ARG 22 HB3 -0.20 -0.26 -0.01 -0.04 1.80 1.28 1lfcA6 ARG 22 HG2 -0.12 0.02 -0.21 -0.04 1.67 1.31 1lfcA6 ARG 22 HG3 -0.14 -0.03 -0.03 -0.04 1.67 1.43 1lfcA6 ARG 22 HD2 -0.10 0.12 0.02 -0.04 3.22 3.22 1lfcA6 ARG 22 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.05 1lfcA6 ARG 23 H -0.14 0.17 -0.01 -0.55 8.46 7.93 1lfcA6 ARG 23 HA 0.12 0.38 0.82 -0.75 4.34 4.91 1lfcA6 ARG 23 HB2 -0.17 -0.03 0.14 -0.04 1.90 1.81 1lfcA6 ARG 23 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 1lfcA6 ARG 23 HG2 0.13 0.10 -0.19 -0.04 1.67 1.67 1lfcA6 ARG 23 HG3 -0.05 -0.08 -0.17 -0.04 1.67 1.33 1lfcA6 ARG 23 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 1lfcA6 ARG 23 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 1lfcA6 ALA 24 H -0.20 0.19 -0.54 -0.55 8.40 7.30 1lfcA6 ALA 24 HA -0.37 0.01 0.39 -0.75 4.34 3.62 1lfcA6 ALA 24 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.22 1lfcA6 PHE 25 H -1.00 0.22 0.17 -0.55 8.34 7.19 1lfcA6 PHE 25 HA -0.17 0.05 0.11 -0.75 4.62 3.86 1lfcA6 PHE 25 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 1lfcA6 PHE 25 HB3 -0.06 0.01 0.08 -0.04 3.06 3.04 1lfcA6 PHE 25 HD2 -0.06 -0.02 0.04 -0.04 7.28 7.19 1lfcA6 PHE 25 HE2 0.01 -0.03 0.04 -0.04 7.38 7.35 1lfcA6 PHE 25 HZ 0.01 -0.03 0.04 -0.04 7.32 7.30