============================================================================= 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 -8.043 1.689 -2.129 -99.200 -91.000 TRP 6 1.040 -2.473 -2.403 1.665 -99.200 -91.000 TRP6 6 1.020 -2.878 -0.240 0.740 -99.200 -91.000 TRP 8 1.040 6.213 -2.369 2.202 -99.200 -91.000 TRP6 8 1.020 6.300 -0.034 2.703 -99.200 -91.000 PHE 25 1.000 -13.897 -1.170 -5.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA8 PHE 1 HA 0.14 -0.08 0.15 -0.75 4.62 4.07 1lfcA8 PHE 1 HB2 0.14 0.02 0.04 -0.04 3.15 3.31 1lfcA8 PHE 1 HB3 0.26 -0.03 0.07 -0.04 3.06 3.31 1lfcA8 PHE 1 HD2 0.11 0.04 -0.23 -0.04 7.28 7.17 1lfcA8 PHE 1 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 1lfcA8 PHE 1 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 1lfcA8 LYS 2 H 0.33 0.09 -0.04 -0.55 8.42 8.25 1lfcA8 LYS 2 HA 0.22 0.13 0.74 -0.75 4.32 4.66 1lfcA8 LYS 2 HB2 0.17 -0.12 0.15 -0.04 1.87 2.04 1lfcA8 LYS 2 HB3 0.11 0.15 0.18 -0.04 1.79 2.19 1lfcA8 LYS 2 HG2 0.10 0.02 0.03 -0.04 1.46 1.58 1lfcA8 LYS 2 HG3 0.14 0.02 -0.12 -0.04 1.46 1.46 1lfcA8 LYS 2 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 1lfcA8 LYS 2 HD3 0.11 -0.07 0.04 -0.04 1.68 1.71 1lfcA8 LYS 2 HE2 0.07 -0.04 0.05 -0.04 2.99 3.02 1lfcA8 LYS 2 HE3 0.07 0.10 0.07 -0.04 2.99 3.20 1lfcA8 CYS 3 H 0.29 0.23 -0.03 -0.55 8.50 8.44 1lfcA8 CYS 3 HA -0.14 0.43 0.63 -0.75 4.58 4.75 1lfcA8 CYS 3 HB2 -0.31 0.10 -0.00 -0.04 2.97 2.72 1lfcA8 CYS 3 HB3 -0.34 0.01 0.01 -0.04 2.97 2.60 1lfcA8 ARG 4 H -0.35 -0.20 0.15 -0.55 8.46 7.51 1lfcA8 ARG 4 HA 0.01 0.21 0.70 -0.75 4.34 4.51 1lfcA8 ARG 4 HB2 -0.05 0.17 -0.11 -0.04 1.90 1.86 1lfcA8 ARG 4 HB3 -0.12 -0.10 -0.02 -0.04 1.80 1.51 1lfcA8 ARG 4 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 1lfcA8 ARG 4 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 1lfcA8 ARG 4 HD2 -0.10 -0.05 -0.18 -0.04 3.22 2.85 1lfcA8 ARG 4 HD3 -0.06 -0.01 -0.77 -0.04 3.22 2.34 1lfcA8 ARG 5 H -0.32 -0.13 0.04 -0.55 8.46 7.50 1lfcA8 ARG 5 HA 0.00 0.24 0.75 -0.75 4.34 4.59 1lfcA8 ARG 5 HB2 -0.11 -0.04 -0.10 -0.04 1.90 1.61 1lfcA8 ARG 5 HB3 -0.09 0.00 0.14 -0.04 1.80 1.81 1lfcA8 ARG 5 HG2 -0.01 0.20 -0.03 -0.04 1.67 1.78 1lfcA8 ARG 5 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.55 1lfcA8 ARG 5 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.03 1lfcA8 ARG 5 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 1lfcA8 TRP 6 H 0.26 0.19 -0.06 -0.55 7.97 7.81 1lfcA8 TRP 6 HA -0.21 0.33 0.52 -0.75 4.62 4.51 1lfcA8 TRP 6 HB2 -0.21 -0.00 0.12 -0.04 3.23 3.10 1lfcA8 TRP 6 HB3 -0.39 0.02 -0.13 -0.04 3.23 2.70 1lfcA8 TRP 6 HD1 -0.12 0.04 -0.10 -0.04 7.22 7.01 1lfcA8 TRP 6 HE1 -0.12 0.04 -0.10 -0.04 10.20 9.97 1lfcA8 TRP 6 HE3 -0.33 0.12 -0.80 -0.04 7.59 6.54 1lfcA8 TRP 6 HZ2 -0.30 0.10 -0.05 -0.04 7.44 7.14 1lfcA8 TRP 6 HZ3 -0.28 0.00 -0.03 -0.04 7.13 6.78 1lfcA8 TRP 6 HH2 -0.50 0.04 -0.04 -0.04 7.19 6.66 1lfcA8 GLN 7 H -0.12 0.25 0.31 -0.55 8.47 8.36 1lfcA8 GLN 7 HA 0.05 0.08 0.61 -0.75 4.36 4.35 1lfcA8 GLN 7 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 1lfcA8 GLN 7 HB3 -0.05 -0.03 0.21 -0.04 2.02 2.11 1lfcA8 GLN 7 HG2 0.05 0.02 -0.47 -0.04 2.40 1.96 1lfcA8 GLN 7 HG3 0.06 0.01 -0.09 -0.04 2.39 2.33 1lfcA8 GLN 7 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1lfcA8 GLN 7 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1lfcA8 TRP 8 H 0.23 0.18 0.11 -0.55 7.97 7.95 1lfcA8 TRP 8 HA 0.06 -0.09 -0.09 -0.75 4.62 3.75 1lfcA8 TRP 8 HB2 0.03 -0.01 0.16 -0.04 3.23 3.36 1lfcA8 TRP 8 HB3 0.02 0.03 -0.01 -0.04 3.23 3.23 1lfcA8 TRP 8 HD1 0.03 0.02 0.06 -0.04 7.22 7.29 1lfcA8 TRP 8 HE1 0.01 0.02 0.00 -0.04 10.20 10.18 1lfcA8 TRP 8 HE3 0.02 -0.07 -0.67 -0.04 7.59 6.83 1lfcA8 TRP 8 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1lfcA8 TRP 8 HZ3 0.00 0.38 -0.18 -0.04 7.13 7.29 1lfcA8 TRP 8 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.14 1lfcA8 ARG 9 H 0.12 0.81 0.14 -0.55 8.46 8.97 1lfcA8 ARG 9 HA 0.09 0.06 0.51 -0.75 4.34 4.25 1lfcA8 ARG 9 HB2 0.07 0.17 0.27 -0.04 1.90 2.37 1lfcA8 ARG 9 HB3 0.06 -0.07 0.23 -0.04 1.80 1.97 1lfcA8 ARG 9 HG2 0.02 -0.05 0.08 -0.04 1.67 1.69 1lfcA8 ARG 9 HG3 0.00 0.13 0.24 -0.04 1.67 2.00 1lfcA8 ARG 9 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1lfcA8 ARG 9 HD3 0.01 0.01 0.07 -0.04 3.22 3.28 1lfcA8 MET 10 H 0.07 0.08 0.18 -0.55 8.47 8.25 1lfcA8 MET 10 HA 0.08 0.09 0.57 -0.75 4.52 4.50 1lfcA8 MET 10 HB2 0.04 0.00 0.05 -0.04 2.15 2.20 1lfcA8 MET 10 HB3 0.04 0.04 0.11 -0.04 2.03 2.18 1lfcA8 MET 10 HG2 0.05 0.02 -0.00 -0.04 2.63 2.66 1lfcA8 MET 10 HG3 0.04 -0.03 0.13 -0.04 2.56 2.66 1lfcA8 MET 10 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1lfcA8 LYS 11 H 0.05 0.19 0.15 -0.55 8.42 8.25 1lfcA8 LYS 11 HA 0.05 0.03 0.50 -0.75 4.32 4.15 1lfcA8 LYS 11 HB2 0.11 -0.13 -0.34 -0.04 1.87 1.47 1lfcA8 LYS 11 HB3 0.07 0.06 0.16 -0.04 1.79 2.04 1lfcA8 LYS 11 HG2 0.06 -0.04 0.14 -0.04 1.46 1.58 1lfcA8 LYS 11 HG3 0.10 -0.03 -0.20 -0.04 1.46 1.29 1lfcA8 LYS 11 HD2 0.09 -0.04 -0.07 -0.04 1.69 1.63 1lfcA8 LYS 11 HD3 0.09 0.11 -0.07 -0.04 1.68 1.77 1lfcA8 LYS 11 HE2 0.05 -0.03 0.03 -0.04 2.99 3.00 1lfcA8 LYS 11 HE3 0.05 -0.01 0.05 -0.04 2.99 3.04 1lfcA8 LYS 12 H 0.04 0.10 0.10 -0.55 8.42 8.11 1lfcA8 LYS 12 HA 0.02 0.01 0.32 -0.75 4.32 3.91 1lfcA8 LYS 12 HB2 0.02 0.13 0.02 -0.04 1.87 2.01 1lfcA8 LYS 12 HB3 0.02 -0.09 0.19 -0.04 1.79 1.86 1lfcA8 LYS 12 HG2 0.03 -0.06 0.11 -0.04 1.46 1.50 1lfcA8 LYS 12 HG3 0.03 0.06 0.07 -0.04 1.46 1.58 1lfcA8 LYS 12 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1lfcA8 LYS 12 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1lfcA8 LYS 12 HE2 0.01 -0.03 0.07 -0.04 2.99 3.00 1lfcA8 LYS 12 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1lfcA8 LEU 13 H 0.01 0.07 0.12 -0.55 8.37 8.02 1lfcA8 LEU 13 HA -0.00 0.05 0.49 -0.75 4.35 4.13 1lfcA8 LEU 13 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1lfcA8 LEU 13 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 1lfcA8 LEU 13 HG -0.00 -0.01 0.14 -0.04 1.64 1.72 1lfcA8 LEU 13 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1lfcA8 LEU 13 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 1lfcA8 GLY 14 H -0.02 0.11 0.15 -0.55 8.43 8.13 1lfcA8 GLY 14 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 1lfcA8 GLY 14 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1lfcA8 ALA 15 H -0.02 0.13 -0.53 -0.55 8.40 7.43 1lfcA8 ALA 15 HA -0.08 0.09 0.52 -0.75 4.34 4.11 1lfcA8 ALA 15 HB3 0.01 0.01 -0.21 -0.04 1.41 1.18 1lfcA8 PRO 16 HA 0.15 0.12 0.38 -0.51 4.44 4.58 1lfcA8 PRO 16 HB2 0.56 -0.09 -0.08 -0.04 2.28 2.62 1lfcA8 PRO 16 HB3 0.06 0.04 0.00 -0.04 2.02 2.08 1lfcA8 PRO 16 HG2 -1.27 -0.01 -0.06 -0.04 2.03 0.65 1lfcA8 PRO 16 HG3 -0.51 0.03 -0.02 -0.04 2.03 1.49 1lfcA8 PRO 16 HD2 -0.33 0.13 0.08 -0.04 3.68 3.52 1lfcA8 PRO 16 HD3 -0.19 0.08 -0.07 -0.04 3.65 3.42 1lfcA8 SER 17 H 0.40 0.65 -0.07 -0.55 8.46 8.89 1lfcA8 SER 17 HA 0.33 0.17 0.75 -0.75 4.49 4.99 1lfcA8 SER 17 HB2 0.14 0.12 -0.23 -0.04 3.95 3.94 1lfcA8 SER 17 HB3 0.07 -0.06 0.01 -0.04 3.93 3.92 1lfcA8 ILE 18 H -1.29 0.21 -0.04 -0.55 8.25 6.58 1lfcA8 ILE 18 HA -0.42 0.10 0.04 -0.75 4.18 3.15 1lfcA8 ILE 18 HB -3.88 -0.01 0.04 -0.04 1.89 -2.01 1lfcA8 ILE 18 HG12 -0.28 -0.13 -0.44 -0.04 1.49 0.60 1lfcA8 ILE 18 HG13 -1.00 -0.14 -0.33 -0.04 1.21 -0.29 1lfcA8 ILE 18 HG23 -0.64 0.00 -0.07 -0.04 0.93 0.18 1lfcA8 ILE 18 HD13 -0.54 -0.03 0.01 -0.04 0.88 0.27 1lfcA8 THR 19 H -0.07 0.31 0.15 -0.55 8.28 8.12 1lfcA8 THR 19 HA 0.24 0.19 0.78 -0.75 4.39 4.85 1lfcA8 THR 19 HB -0.09 0.02 0.02 -0.04 4.32 4.23 1lfcA8 THR 19 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 1lfcA8 CYS 20 H -0.45 0.17 0.10 -0.55 8.50 7.78 1lfcA8 CYS 20 HA -2.36 -0.00 0.49 -0.75 4.58 1.95 1lfcA8 CYS 20 HB2 -1.91 0.09 0.04 -0.04 2.97 1.15 1lfcA8 CYS 20 HB3 -0.86 0.04 0.13 -0.04 2.97 2.24 1lfcA8 VAL 21 H -0.76 0.12 0.06 -0.55 8.24 7.10 1lfcA8 VAL 21 HA -0.25 0.23 0.84 -0.75 4.13 4.20 1lfcA8 VAL 21 HB -0.16 0.01 0.19 -0.04 2.12 2.12 1lfcA8 VAL 21 HG13 -0.25 0.02 0.06 -0.04 0.97 0.76 1lfcA8 VAL 21 HG23 -0.20 -0.07 0.10 -0.04 0.95 0.74 1lfcA8 ARG 22 H -0.44 0.07 -0.40 -0.55 8.46 7.13 1lfcA8 ARG 22 HA -0.18 0.18 0.52 -0.75 4.34 4.11 1lfcA8 ARG 22 HB2 -0.20 0.13 -0.34 -0.04 1.90 1.45 1lfcA8 ARG 22 HB3 -0.23 -0.25 0.13 -0.04 1.80 1.41 1lfcA8 ARG 22 HG2 -0.11 0.05 -0.07 -0.04 1.67 1.49 1lfcA8 ARG 22 HG3 -0.14 0.03 -0.08 -0.04 1.67 1.44 1lfcA8 ARG 22 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.03 1lfcA8 ARG 22 HD3 -0.08 0.03 -0.03 -0.04 3.22 3.10 1lfcA8 ARG 23 H -0.18 0.21 -0.05 -0.55 8.46 7.89 1lfcA8 ARG 23 HA -0.00 0.11 0.39 -0.75 4.34 4.09 1lfcA8 ARG 23 HB2 -0.28 0.02 0.15 -0.04 1.90 1.75 1lfcA8 ARG 23 HB3 -0.58 0.02 0.16 -0.04 1.80 1.36 1lfcA8 ARG 23 HG2 0.33 0.02 -0.07 -0.04 1.67 1.91 1lfcA8 ARG 23 HG3 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1lfcA8 ARG 23 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1lfcA8 ARG 23 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 1lfcA8 ALA 24 H -0.18 0.58 -0.33 -0.55 8.40 7.93 1lfcA8 ALA 24 HA -0.25 0.03 0.45 -0.75 4.34 3.82 1lfcA8 ALA 24 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1lfcA8 PHE 25 H -0.93 0.38 -0.00 -0.55 8.34 7.23 1lfcA8 PHE 25 HA 0.00 0.00 0.12 -0.75 4.62 3.99 1lfcA8 PHE 25 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.15 1lfcA8 PHE 25 HB3 -0.03 0.00 0.07 -0.04 3.06 3.06 1lfcA8 PHE 25 HD2 -0.06 -0.03 0.01 -0.04 7.28 7.16 1lfcA8 PHE 25 HE2 -0.14 -0.04 0.02 -0.04 7.38 7.18 1lfcA8 PHE 25 HZ -0.07 -0.04 0.03 -0.04 7.32 7.20