============================================================================= 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 -10.733 1.049 -2.645 -99.200 -91.000 TRP 6 1.040 -2.233 -2.370 1.445 -99.200 -91.000 TRP6 6 1.020 -2.410 -0.020 1.057 -99.200 -91.000 TRP 8 1.040 6.181 -2.522 1.939 -99.200 -91.000 TRP6 8 1.020 6.475 -0.308 2.793 -99.200 -91.000 PHE 25 1.000 -15.969 -5.084 -4.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA12 PHE 1 HA 0.02 -0.05 0.16 -0.75 4.62 4.00 1lfcA12 PHE 1 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1lfcA12 PHE 1 HB3 -0.06 -0.05 -0.09 -0.04 3.06 2.82 1lfcA12 PHE 1 HD2 -0.08 -0.04 -0.12 -0.04 7.28 7.00 1lfcA12 PHE 1 HE2 -0.06 -0.06 -0.03 -0.04 7.38 7.19 1lfcA12 PHE 1 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.16 1lfcA12 LYS 2 H -1.12 0.07 0.05 -0.55 8.42 6.87 1lfcA12 LYS 2 HA -0.20 0.02 0.50 -0.75 4.32 3.88 1lfcA12 LYS 2 HB2 -0.75 -0.11 0.20 -0.04 1.87 1.17 1lfcA12 LYS 2 HB3 -0.36 0.23 0.15 -0.04 1.79 1.76 1lfcA12 LYS 2 HG2 -0.13 -0.02 0.09 -0.04 1.46 1.36 1lfcA12 LYS 2 HG3 -0.18 -0.09 0.05 -0.04 1.46 1.20 1lfcA12 LYS 2 HD2 -0.12 -0.09 0.07 -0.04 1.69 1.51 1lfcA12 LYS 2 HD3 -0.10 0.30 0.10 -0.04 1.68 1.95 1lfcA12 LYS 2 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.89 1lfcA12 LYS 2 HE3 -0.03 -0.07 0.03 -0.04 2.99 2.87 1lfcA12 CYS 3 H -0.01 0.16 0.26 -0.55 8.50 8.36 1lfcA12 CYS 3 HA -0.27 0.48 0.98 -0.75 4.58 5.02 1lfcA12 CYS 3 HB2 -0.37 0.21 -0.12 -0.04 2.97 2.66 1lfcA12 CYS 3 HB3 -0.62 -0.00 0.04 -0.04 2.97 2.35 1lfcA12 ARG 4 H -0.39 -0.01 0.05 -0.55 8.46 7.55 1lfcA12 ARG 4 HA 0.20 0.12 0.51 -0.75 4.34 4.41 1lfcA12 ARG 4 HB2 -0.01 0.26 0.04 -0.04 1.90 2.15 1lfcA12 ARG 4 HB3 -0.06 -0.11 -0.13 -0.04 1.80 1.46 1lfcA12 ARG 4 HG2 0.06 -0.01 -0.11 -0.04 1.67 1.57 1lfcA12 ARG 4 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 1lfcA12 ARG 4 HD2 -0.04 -0.12 -0.00 -0.04 3.22 3.02 1lfcA12 ARG 4 HD3 0.02 0.03 -0.31 -0.04 3.22 2.92 1lfcA12 ARG 5 H -0.08 0.14 0.04 -0.55 8.46 8.00 1lfcA12 ARG 5 HA 0.08 0.15 0.57 -0.75 4.34 4.39 1lfcA12 ARG 5 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.91 1lfcA12 ARG 5 HB3 -0.07 0.06 0.09 -0.04 1.80 1.84 1lfcA12 ARG 5 HG2 0.03 0.14 0.13 -0.04 1.67 1.93 1lfcA12 ARG 5 HG3 0.01 -0.04 0.07 -0.04 1.67 1.68 1lfcA12 ARG 5 HD2 -0.03 -0.01 0.09 -0.04 3.22 3.23 1lfcA12 ARG 5 HD3 -0.02 0.03 0.12 -0.04 3.22 3.31 1lfcA12 TRP 6 H 0.41 0.38 -0.45 -0.55 7.97 7.77 1lfcA12 TRP 6 HA -0.09 0.09 0.37 -0.75 4.62 4.24 1lfcA12 TRP 6 HB2 -0.14 0.01 -0.01 -0.04 3.23 3.05 1lfcA12 TRP 6 HB3 -0.26 -0.10 -0.04 -0.04 3.23 2.79 1lfcA12 TRP 6 HD1 -0.06 0.37 -0.03 -0.04 7.22 7.46 1lfcA12 TRP 6 HE1 -0.07 0.03 -0.16 -0.04 10.20 9.97 1lfcA12 TRP 6 HE3 -0.22 -0.00 -0.94 -0.04 7.59 6.39 1lfcA12 TRP 6 HZ2 -0.05 0.10 -0.02 -0.04 7.44 7.43 1lfcA12 TRP 6 HZ3 -0.11 0.03 -0.06 -0.04 7.13 6.95 1lfcA12 TRP 6 HH2 -0.03 0.07 -0.04 -0.04 7.19 7.14 1lfcA12 GLN 7 H 0.11 0.18 0.10 -0.55 8.47 8.31 1lfcA12 GLN 7 HA 0.11 0.14 0.68 -0.75 4.36 4.54 1lfcA12 GLN 7 HB2 0.03 0.18 -0.12 -0.04 2.15 2.20 1lfcA12 GLN 7 HB3 0.02 -0.07 0.02 -0.04 2.02 1.94 1lfcA12 GLN 7 HG2 0.08 -0.03 -0.25 -0.04 2.40 2.16 1lfcA12 GLN 7 HG3 0.09 0.03 -0.08 -0.04 2.39 2.39 1lfcA12 GLN 7 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1lfcA12 GLN 7 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1lfcA12 TRP 8 H 0.22 0.16 0.00 -0.55 7.97 7.81 1lfcA12 TRP 8 HA 0.07 -0.12 -0.10 -0.75 4.62 3.72 1lfcA12 TRP 8 HB2 0.04 0.01 0.13 -0.04 3.23 3.37 1lfcA12 TRP 8 HB3 0.03 0.10 -0.01 -0.04 3.23 3.30 1lfcA12 TRP 8 HD1 0.04 0.03 0.01 -0.04 7.22 7.25 1lfcA12 TRP 8 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 1lfcA12 TRP 8 HE3 0.02 -0.08 -0.65 -0.04 7.59 6.84 1lfcA12 TRP 8 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.35 1lfcA12 TRP 8 HZ3 -0.00 0.35 -0.17 -0.04 7.13 7.27 1lfcA12 TRP 8 HH2 -0.04 0.04 -0.02 -0.04 7.19 7.13 1lfcA12 ARG 9 H 0.17 0.37 0.01 -0.55 8.46 8.46 1lfcA12 ARG 9 HA 0.12 0.11 0.52 -0.75 4.34 4.33 1lfcA12 ARG 9 HB2 0.10 0.06 0.26 -0.04 1.90 2.28 1lfcA12 ARG 9 HB3 0.08 -0.02 0.23 -0.04 1.80 2.05 1lfcA12 ARG 9 HG2 0.06 0.04 0.08 -0.04 1.67 1.81 1lfcA12 ARG 9 HG3 0.05 0.04 0.17 -0.04 1.67 1.89 1lfcA12 ARG 9 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1lfcA12 ARG 9 HD3 0.04 0.01 0.09 -0.04 3.22 3.32 1lfcA12 MET 10 H 0.08 0.10 0.17 -0.55 8.47 8.28 1lfcA12 MET 10 HA 0.08 0.15 0.67 -0.75 4.52 4.67 1lfcA12 MET 10 HB2 0.05 -0.01 0.04 -0.04 2.15 2.19 1lfcA12 MET 10 HB3 0.04 0.02 0.09 -0.04 2.03 2.14 1lfcA12 MET 10 HG2 0.06 0.08 -0.11 -0.04 2.63 2.62 1lfcA12 MET 10 HG3 0.06 -0.07 0.05 -0.04 2.56 2.55 1lfcA12 MET 10 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1lfcA12 LYS 11 H 0.05 0.19 0.05 -0.55 8.42 8.16 1lfcA12 LYS 11 HA 0.04 0.02 0.37 -0.75 4.32 4.00 1lfcA12 LYS 11 HB2 0.09 0.01 -0.69 -0.04 1.87 1.24 1lfcA12 LYS 11 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 1lfcA12 LYS 11 HG2 0.04 -0.13 0.15 -0.04 1.46 1.48 1lfcA12 LYS 11 HG3 0.06 0.11 0.14 -0.04 1.46 1.73 1lfcA12 LYS 11 HD2 0.09 0.15 -0.10 -0.04 1.69 1.79 1lfcA12 LYS 11 HD3 0.06 -0.11 0.03 -0.04 1.68 1.62 1lfcA12 LYS 11 HE2 0.05 -0.02 0.02 -0.04 2.99 2.99 1lfcA12 LYS 11 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 1lfcA12 LYS 12 H 0.04 0.15 0.10 -0.55 8.42 8.15 1lfcA12 LYS 12 HA 0.02 0.06 0.31 -0.75 4.32 3.95 1lfcA12 LYS 12 HB2 0.02 0.09 0.05 -0.04 1.87 1.99 1lfcA12 LYS 12 HB3 0.01 -0.08 0.20 -0.04 1.79 1.88 1lfcA12 LYS 12 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 1lfcA12 LYS 12 HG3 0.03 0.05 0.12 -0.04 1.46 1.62 1lfcA12 LYS 12 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1lfcA12 LYS 12 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1lfcA12 LYS 12 HE2 0.03 0.03 0.03 -0.04 2.99 3.04 1lfcA12 LYS 12 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1lfcA12 LEU 13 H 0.01 0.10 0.11 -0.55 8.37 8.04 1lfcA12 LEU 13 HA -0.00 0.01 0.35 -0.75 4.35 3.95 1lfcA12 LEU 13 HB2 -0.01 0.06 0.08 -0.04 1.64 1.72 1lfcA12 LEU 13 HB3 -0.00 0.00 0.15 -0.04 1.64 1.75 1lfcA12 LEU 13 HG 0.00 -0.08 -0.04 -0.04 1.64 1.48 1lfcA12 LEU 13 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1lfcA12 LEU 13 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1lfcA12 GLY 14 H -0.00 0.13 0.28 -0.55 8.43 8.29 1lfcA12 GLY 14 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1lfcA12 GLY 14 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.80 1lfcA12 ALA 15 H 0.01 0.41 -0.93 -0.55 8.40 7.34 1lfcA12 ALA 15 HA -0.03 0.18 0.77 -0.75 4.34 4.50 1lfcA12 ALA 15 HB3 0.03 -0.06 -0.13 -0.04 1.41 1.21 1lfcA12 PRO 16 HA 0.19 0.16 0.17 -0.51 4.44 4.45 1lfcA12 PRO 16 HB2 0.64 -0.22 -0.09 -0.04 2.28 2.57 1lfcA12 PRO 16 HB3 0.14 0.09 -0.01 -0.04 2.02 2.19 1lfcA12 PRO 16 HG2 -0.70 -0.06 -0.05 -0.04 2.03 1.18 1lfcA12 PRO 16 HG3 -0.33 0.02 -0.01 -0.04 2.03 1.67 1lfcA12 PRO 16 HD2 -0.18 0.11 0.24 -0.04 3.68 3.82 1lfcA12 PRO 16 HD3 -0.09 0.15 -0.38 -0.04 3.65 3.30 1lfcA12 SER 17 H 0.39 0.24 -0.04 -0.55 8.46 8.50 1lfcA12 SER 17 HA 0.23 0.18 0.70 -0.75 4.49 4.84 1lfcA12 SER 17 HB2 0.12 -0.03 0.02 -0.04 3.95 4.02 1lfcA12 SER 17 HB3 0.06 0.01 -0.01 -0.04 3.93 3.95 1lfcA12 ILE 18 H -1.70 0.21 -0.01 -0.55 8.25 6.20 1lfcA12 ILE 18 HA -0.42 -0.03 -0.09 -0.75 4.18 2.88 1lfcA12 ILE 18 HB -3.15 0.02 0.11 -0.04 1.89 -1.16 1lfcA12 ILE 18 HG12 -0.28 -0.05 -0.14 -0.04 1.49 0.99 1lfcA12 ILE 18 HG13 -1.45 -0.12 -0.03 -0.04 1.21 -0.43 1lfcA12 ILE 18 HG23 -0.69 0.02 -0.07 -0.04 0.93 0.15 1lfcA12 ILE 18 HD13 -0.38 0.03 -0.04 -0.04 0.88 0.45 1lfcA12 THR 19 H 0.04 0.23 0.16 -0.55 8.28 8.16 1lfcA12 THR 19 HA 0.29 0.19 0.76 -0.75 4.39 4.88 1lfcA12 THR 19 HB -0.00 0.03 0.06 -0.04 4.32 4.36 1lfcA12 THR 19 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 1lfcA12 CYS 20 H -0.25 0.17 0.11 -0.55 8.50 7.98 1lfcA12 CYS 20 HA -1.81 -0.01 0.49 -0.75 4.58 2.50 1lfcA12 CYS 20 HB2 -0.82 0.10 0.04 -0.04 2.97 2.26 1lfcA12 CYS 20 HB3 -0.33 0.02 0.12 -0.04 2.97 2.73 1lfcA12 VAL 21 H -0.61 0.08 -0.05 -0.55 8.24 7.11 1lfcA12 VAL 21 HA -0.18 0.18 0.68 -0.75 4.13 4.06 1lfcA12 VAL 21 HB -0.11 0.01 -0.11 -0.04 2.12 1.88 1lfcA12 VAL 21 HG13 -0.14 0.04 -0.33 -0.04 0.97 0.49 1lfcA12 VAL 21 HG23 -0.07 0.01 0.11 -0.04 0.95 0.96 1lfcA12 ARG 22 H -0.30 0.12 -0.21 -0.55 8.46 7.52 1lfcA12 ARG 22 HA -0.13 0.17 0.55 -0.75 4.34 4.18 1lfcA12 ARG 22 HB2 -0.21 -0.21 -0.24 -0.04 1.90 1.20 1lfcA12 ARG 22 HB3 -0.16 0.04 0.06 -0.04 1.80 1.70 1lfcA12 ARG 22 HG2 -0.09 0.38 0.16 -0.04 1.67 2.07 1lfcA12 ARG 22 HG3 -0.07 -0.08 0.05 -0.04 1.67 1.53 1lfcA12 ARG 22 HD2 -0.11 -0.03 -0.14 -0.04 3.22 2.91 1lfcA12 ARG 22 HD3 -0.10 0.04 0.03 -0.04 3.22 3.15 1lfcA12 ARG 23 H -0.11 0.17 -0.02 -0.55 8.46 7.95 1lfcA12 ARG 23 HA 0.09 0.26 0.54 -0.75 4.34 4.47 1lfcA12 ARG 23 HB2 -0.12 -0.02 0.19 -0.04 1.90 1.92 1lfcA12 ARG 23 HB3 0.08 0.03 0.06 -0.04 1.80 1.92 1lfcA12 ARG 23 HG2 0.14 0.06 -0.06 -0.04 1.67 1.77 1lfcA12 ARG 23 HG3 -0.03 -0.12 -0.07 -0.04 1.67 1.40 1lfcA12 ARG 23 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1lfcA12 ARG 23 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 1lfcA12 ALA 24 H -0.26 0.52 0.13 -0.55 8.40 8.24 1lfcA12 ALA 24 HA -0.38 0.06 0.71 -0.75 4.34 3.99 1lfcA12 ALA 24 HB3 -0.14 0.00 -0.03 -0.04 1.41 1.20 1lfcA12 PHE 25 H -0.95 0.18 0.00 -0.55 8.34 7.02 1lfcA12 PHE 25 HA -0.04 0.05 0.11 -0.75 4.62 3.99 1lfcA12 PHE 25 HB2 -0.01 0.00 0.04 -0.04 3.15 3.15 1lfcA12 PHE 25 HB3 -0.00 0.02 0.06 -0.04 3.06 3.09 1lfcA12 PHE 25 HD2 0.03 -0.00 0.00 -0.04 7.28 7.27 1lfcA12 PHE 25 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 1lfcA12 PHE 25 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30