============================================================================= 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 -7.671 2.726 -1.730 -99.200 -91.000 TRP 6 1.040 -2.108 -2.476 1.444 -99.200 -91.000 TRP6 6 1.020 -2.374 -0.141 1.027 -99.200 -91.000 TRP 8 1.040 6.369 -2.917 1.909 -99.200 -91.000 TRP6 8 1.020 6.563 -0.643 2.617 -99.200 -91.000 PHE 25 1.000 -16.899 -5.504 -3.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA16 PHE 1 HA 0.04 -0.01 0.13 -0.75 4.62 4.03 1lfcA16 PHE 1 HB2 0.01 -0.01 -0.11 -0.04 3.15 3.01 1lfcA16 PHE 1 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.02 1lfcA16 PHE 1 HD2 -0.00 0.02 -0.29 -0.04 7.28 6.97 1lfcA16 PHE 1 HE2 -0.11 -0.04 -0.08 -0.04 7.38 7.11 1lfcA16 PHE 1 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1lfcA16 LYS 2 H 0.22 0.18 0.02 -0.55 8.42 8.28 1lfcA16 LYS 2 HA 0.13 0.10 0.90 -0.75 4.32 4.69 1lfcA16 LYS 2 HB2 0.08 0.02 0.17 -0.04 1.87 2.10 1lfcA16 LYS 2 HB3 0.05 0.07 0.15 -0.04 1.79 2.02 1lfcA16 LYS 2 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1lfcA16 LYS 2 HG3 0.05 0.03 -0.04 -0.04 1.46 1.46 1lfcA16 LYS 2 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1lfcA16 LYS 2 HD3 0.04 0.06 0.03 -0.04 1.68 1.77 1lfcA16 LYS 2 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1lfcA16 LYS 2 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1lfcA16 CYS 3 H 0.32 0.13 0.07 -0.55 8.50 8.47 1lfcA16 CYS 3 HA -0.02 0.44 0.68 -0.75 4.58 4.93 1lfcA16 CYS 3 HB2 -0.07 0.11 0.04 -0.04 2.97 3.01 1lfcA16 CYS 3 HB3 -0.19 0.01 0.04 -0.04 2.97 2.79 1lfcA16 ARG 4 H -0.20 -0.19 0.17 -0.55 8.46 7.69 1lfcA16 ARG 4 HA 0.08 0.20 0.67 -0.75 4.34 4.54 1lfcA16 ARG 4 HB2 -0.03 0.16 -0.09 -0.04 1.90 1.90 1lfcA16 ARG 4 HB3 -0.07 -0.10 -0.04 -0.04 1.80 1.56 1lfcA16 ARG 4 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1lfcA16 ARG 4 HG3 -0.03 0.01 -0.04 -0.04 1.67 1.57 1lfcA16 ARG 4 HD2 -0.05 -0.06 -0.18 -0.04 3.22 2.89 1lfcA16 ARG 4 HD3 -0.01 -0.01 -0.80 -0.04 3.22 2.37 1lfcA16 ARG 5 H -0.17 -0.12 0.05 -0.55 8.46 7.67 1lfcA16 ARG 5 HA 0.08 0.27 0.83 -0.75 4.34 4.77 1lfcA16 ARG 5 HB2 -0.05 -0.04 -0.06 -0.04 1.90 1.71 1lfcA16 ARG 5 HB3 -0.04 -0.00 0.16 -0.04 1.80 1.87 1lfcA16 ARG 5 HG2 0.03 0.17 -0.02 -0.04 1.67 1.80 1lfcA16 ARG 5 HG3 -0.00 0.00 -0.05 -0.04 1.67 1.58 1lfcA16 ARG 5 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 1lfcA16 ARG 5 HD3 0.05 -0.01 -0.14 -0.04 3.22 3.08 1lfcA16 TRP 6 H 0.44 0.21 -0.07 -0.55 7.97 8.00 1lfcA16 TRP 6 HA -0.12 0.29 0.51 -0.75 4.62 4.55 1lfcA16 TRP 6 HB2 -0.18 -0.02 0.16 -0.04 3.23 3.15 1lfcA16 TRP 6 HB3 -0.35 0.01 -0.03 -0.04 3.23 2.82 1lfcA16 TRP 6 HD1 -0.06 0.01 -0.11 -0.04 7.22 7.02 1lfcA16 TRP 6 HE1 -0.03 0.01 -0.12 -0.04 10.20 10.01 1lfcA16 TRP 6 HE3 -0.22 0.10 -0.50 -0.04 7.59 6.92 1lfcA16 TRP 6 HZ2 -0.08 0.02 -0.02 -0.04 7.44 7.32 1lfcA16 TRP 6 HZ3 -0.07 0.03 -0.10 -0.04 7.13 6.94 1lfcA16 TRP 6 HH2 -0.11 0.05 -0.07 -0.04 7.19 7.02 1lfcA16 GLN 7 H -0.07 0.20 0.21 -0.55 8.47 8.27 1lfcA16 GLN 7 HA 0.09 0.08 0.52 -0.75 4.36 4.29 1lfcA16 GLN 7 HB2 0.02 0.03 0.05 -0.04 2.15 2.20 1lfcA16 GLN 7 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1lfcA16 GLN 7 HG2 0.05 -0.04 -0.16 -0.04 2.40 2.21 1lfcA16 GLN 7 HG3 0.10 0.08 -0.22 -0.04 2.39 2.30 1lfcA16 GLN 7 HE21 0.04 0.00 -0.05 -0.04 6.97 6.92 1lfcA16 GLN 7 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1lfcA16 TRP 8 H 0.22 0.21 0.12 -0.55 7.97 7.98 1lfcA16 TRP 8 HA 0.09 -0.10 -0.10 -0.75 4.62 3.76 1lfcA16 TRP 8 HB2 0.05 -0.02 0.15 -0.04 3.23 3.36 1lfcA16 TRP 8 HB3 0.04 0.03 -0.01 -0.04 3.23 3.25 1lfcA16 TRP 8 HD1 0.06 0.01 0.08 -0.04 7.22 7.32 1lfcA16 TRP 8 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 1lfcA16 TRP 8 HE3 0.05 -0.06 -0.68 -0.04 7.59 6.85 1lfcA16 TRP 8 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1lfcA16 TRP 8 HZ3 0.03 0.41 -0.19 -0.04 7.13 7.34 1lfcA16 TRP 8 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.15 1lfcA16 ARG 9 H 0.14 0.84 0.19 -0.55 8.46 9.08 1lfcA16 ARG 9 HA 0.11 0.05 0.54 -0.75 4.34 4.28 1lfcA16 ARG 9 HB2 0.09 0.18 0.27 -0.04 1.90 2.40 1lfcA16 ARG 9 HB3 0.07 -0.09 0.23 -0.04 1.80 1.96 1lfcA16 ARG 9 HG2 0.04 -0.00 0.09 -0.04 1.67 1.75 1lfcA16 ARG 9 HG3 0.02 -0.03 0.22 -0.04 1.67 1.84 1lfcA16 ARG 9 HD2 -0.00 -0.06 0.06 -0.04 3.22 3.18 1lfcA16 ARG 9 HD3 0.02 -0.00 0.09 -0.04 3.22 3.29 1lfcA16 MET 10 H 0.08 0.06 0.18 -0.55 8.47 8.24 1lfcA16 MET 10 HA 0.09 0.09 0.52 -0.75 4.52 4.46 1lfcA16 MET 10 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 1lfcA16 MET 10 HB3 0.05 0.03 0.09 -0.04 2.03 2.16 1lfcA16 MET 10 HG2 0.06 0.03 0.03 -0.04 2.63 2.71 1lfcA16 MET 10 HG3 0.05 -0.03 0.13 -0.04 2.56 2.67 1lfcA16 MET 10 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 1lfcA16 LYS 11 H 0.06 0.23 0.19 -0.55 8.42 8.35 1lfcA16 LYS 11 HA 0.06 0.03 0.57 -0.75 4.32 4.23 1lfcA16 LYS 11 HB2 0.13 -0.19 -0.48 -0.04 1.87 1.29 1lfcA16 LYS 11 HB3 0.08 0.43 0.02 -0.04 1.79 2.28 1lfcA16 LYS 11 HG2 0.08 -0.08 0.13 -0.04 1.46 1.55 1lfcA16 LYS 11 HG3 0.13 -0.05 -0.19 -0.04 1.46 1.30 1lfcA16 LYS 11 HD2 0.11 0.06 -0.09 -0.04 1.69 1.73 1lfcA16 LYS 11 HD3 0.07 0.07 -0.01 -0.04 1.68 1.76 1lfcA16 LYS 11 HE2 0.05 -0.08 0.03 -0.04 2.99 2.95 1lfcA16 LYS 11 HE3 0.07 -0.02 0.01 -0.04 2.99 3.00 1lfcA16 LYS 12 H 0.04 0.07 0.11 -0.55 8.42 8.08 1lfcA16 LYS 12 HA 0.02 0.03 0.41 -0.75 4.32 4.03 1lfcA16 LYS 12 HB2 0.03 0.13 0.10 -0.04 1.87 2.08 1lfcA16 LYS 12 HB3 0.02 -0.08 0.20 -0.04 1.79 1.88 1lfcA16 LYS 12 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 1lfcA16 LYS 12 HG3 0.03 0.03 0.10 -0.04 1.46 1.58 1lfcA16 LYS 12 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1lfcA16 LYS 12 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1lfcA16 LYS 12 HE2 0.02 0.02 0.03 -0.04 2.99 3.03 1lfcA16 LYS 12 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 1lfcA16 LEU 13 H 0.01 0.02 0.14 -0.55 8.37 8.00 1lfcA16 LEU 13 HA 0.00 0.03 0.33 -0.75 4.35 3.97 1lfcA16 LEU 13 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1lfcA16 LEU 13 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1lfcA16 LEU 13 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1lfcA16 LEU 13 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 1lfcA16 LEU 13 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1lfcA16 GLY 14 H -0.01 0.10 0.06 -0.55 8.43 8.04 1lfcA16 GLY 14 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.83 1lfcA16 GLY 14 HA3 0.01 0.21 0.88 -0.51 4.01 4.59 1lfcA16 ALA 15 H 0.01 0.45 -0.16 -0.55 8.40 8.16 1lfcA16 ALA 15 HA -0.09 -0.00 0.39 -0.75 4.34 3.89 1lfcA16 ALA 15 HB3 -0.10 -0.01 -0.19 -0.04 1.41 1.06 1lfcA16 PRO 16 HA 0.14 0.09 0.36 -0.51 4.44 4.52 1lfcA16 PRO 16 HB2 0.56 -0.07 -0.06 -0.04 2.28 2.67 1lfcA16 PRO 16 HB3 0.06 0.04 0.03 -0.04 2.02 2.11 1lfcA16 PRO 16 HG2 -1.50 -0.02 -0.03 -0.04 2.03 0.43 1lfcA16 PRO 16 HG3 -0.54 0.03 0.04 -0.04 2.03 1.52 1lfcA16 PRO 16 HD2 -0.47 0.10 0.18 -0.04 3.68 3.44 1lfcA16 PRO 16 HD3 -0.24 0.12 0.15 -0.04 3.65 3.64 1lfcA16 SER 17 H 0.42 0.74 -0.05 -0.55 8.46 9.02 1lfcA16 SER 17 HA 0.37 0.18 0.78 -0.75 4.49 5.06 1lfcA16 SER 17 HB2 0.17 0.13 -0.29 -0.04 3.95 3.93 1lfcA16 SER 17 HB3 0.11 -0.10 0.06 -0.04 3.93 3.97 1lfcA16 ILE 18 H -1.09 0.22 -0.04 -0.55 8.25 6.80 1lfcA16 ILE 18 HA -0.37 0.03 0.14 -0.75 4.18 3.22 1lfcA16 ILE 18 HB -3.94 -0.01 0.06 -0.04 1.89 -2.03 1lfcA16 ILE 18 HG12 -0.28 -0.11 -0.36 -0.04 1.49 0.70 1lfcA16 ILE 18 HG13 -1.20 -0.16 -0.16 -0.04 1.21 -0.35 1lfcA16 ILE 18 HG23 -0.49 0.01 -0.03 -0.04 0.93 0.38 1lfcA16 ILE 18 HD13 -0.55 -0.03 0.04 -0.04 0.88 0.29 1lfcA16 THR 19 H -0.05 0.21 0.02 -0.55 8.28 7.92 1lfcA16 THR 19 HA 0.19 0.22 0.73 -0.75 4.39 4.78 1lfcA16 THR 19 HB 0.01 0.08 -0.02 -0.04 4.32 4.34 1lfcA16 THR 19 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.04 1lfcA16 CYS 20 H -0.28 0.20 0.11 -0.55 8.50 7.99 1lfcA16 CYS 20 HA -1.45 0.08 0.80 -0.75 4.58 3.25 1lfcA16 CYS 20 HB2 -0.69 0.10 -0.04 -0.04 2.97 2.29 1lfcA16 CYS 20 HB3 -0.33 0.04 0.12 -0.04 2.97 2.76 1lfcA16 VAL 21 H -0.51 0.12 0.00 -0.55 8.24 7.30 1lfcA16 VAL 21 HA -0.19 0.25 0.88 -0.75 4.13 4.31 1lfcA16 VAL 21 HB -0.11 0.02 0.18 -0.04 2.12 2.17 1lfcA16 VAL 21 HG13 -0.17 0.01 -0.06 -0.04 0.97 0.71 1lfcA16 VAL 21 HG23 -0.13 -0.07 0.10 -0.04 0.95 0.82 1lfcA16 ARG 22 H -0.30 0.09 -0.33 -0.55 8.46 7.37 1lfcA16 ARG 22 HA -0.13 0.17 0.53 -0.75 4.34 4.15 1lfcA16 ARG 22 HB2 -0.12 0.17 -0.27 -0.04 1.90 1.64 1lfcA16 ARG 22 HB3 -0.15 -0.28 0.13 -0.04 1.80 1.46 1lfcA16 ARG 22 HG2 -0.09 0.05 -0.09 -0.04 1.67 1.50 1lfcA16 ARG 22 HG3 -0.10 0.03 -0.10 -0.04 1.67 1.46 1lfcA16 ARG 22 HD2 -0.07 0.10 0.03 -0.04 3.22 3.24 1lfcA16 ARG 22 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.06 1lfcA16 ARG 23 H -0.14 0.20 -0.05 -0.55 8.46 7.91 1lfcA16 ARG 23 HA -0.17 0.14 0.38 -0.75 4.34 3.94 1lfcA16 ARG 23 HB2 -0.12 -0.00 0.14 -0.04 1.90 1.88 1lfcA16 ARG 23 HB3 -0.15 0.04 0.12 -0.04 1.80 1.77 1lfcA16 ARG 23 HG2 -0.45 0.05 -0.08 -0.04 1.67 1.15 1lfcA16 ARG 23 HG3 -0.24 -0.09 -0.07 -0.04 1.67 1.23 1lfcA16 ARG 23 HD2 -0.22 0.02 -0.02 -0.04 3.22 2.95 1lfcA16 ARG 23 HD3 -0.15 -0.00 0.01 -0.04 3.22 3.03 1lfcA16 ALA 24 H -0.09 0.60 -0.22 -0.55 8.40 8.15 1lfcA16 ALA 24 HA -0.24 -0.01 0.45 -0.75 4.34 3.79 1lfcA16 ALA 24 HB3 -0.19 0.01 0.07 -0.04 1.41 1.26 1lfcA16 PHE 25 H -0.02 0.21 0.15 -0.55 8.34 8.13 1lfcA16 PHE 25 HA 0.04 0.03 0.12 -0.75 4.62 4.06 1lfcA16 PHE 25 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1lfcA16 PHE 25 HB3 0.00 0.03 0.12 -0.04 3.06 3.17 1lfcA16 PHE 25 HD2 0.00 0.03 0.04 -0.04 7.28 7.31 1lfcA16 PHE 25 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1lfcA16 PHE 25 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27