============================================================================= 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 -9.298 1.544 -2.308 -99.200 -91.000 TRP 6 1.040 -2.108 -2.621 1.725 -99.200 -91.000 TRP6 6 1.020 -2.491 -0.377 1.008 -99.200 -91.000 TRP 8 1.040 6.517 -2.929 1.986 -99.200 -91.000 TRP6 8 1.020 6.684 -0.653 2.693 -99.200 -91.000 PHE 25 1.000 -15.202 -2.713 -5.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA11 PHE 1 HA 0.10 -0.12 0.21 -0.75 4.62 4.05 1lfcA11 PHE 1 HB2 0.10 -0.04 0.05 -0.04 3.15 3.23 1lfcA11 PHE 1 HB3 0.19 -0.04 0.07 -0.04 3.06 3.23 1lfcA11 PHE 1 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.18 1lfcA11 PHE 1 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1lfcA11 PHE 1 HZ 0.08 -0.05 -0.06 -0.04 7.32 7.25 1lfcA11 LYS 2 H -0.55 0.00 0.06 -0.55 8.42 7.37 1lfcA11 LYS 2 HA -0.06 -0.01 0.34 -0.75 4.32 3.83 1lfcA11 LYS 2 HB2 -0.57 -0.12 0.05 -0.04 1.87 1.19 1lfcA11 LYS 2 HB3 -0.27 0.26 -0.09 -0.04 1.79 1.65 1lfcA11 LYS 2 HG2 -0.08 0.07 0.12 -0.04 1.46 1.53 1lfcA11 LYS 2 HG3 -0.11 -0.05 0.09 -0.04 1.46 1.35 1lfcA11 LYS 2 HD2 -0.13 -0.08 0.05 -0.04 1.69 1.48 1lfcA11 LYS 2 HD3 -0.05 0.04 0.11 -0.04 1.68 1.74 1lfcA11 LYS 2 HE2 -0.05 0.02 0.03 -0.04 2.99 2.96 1lfcA11 LYS 2 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 1lfcA11 CYS 3 H 0.00 0.19 0.21 -0.55 8.50 8.35 1lfcA11 CYS 3 HA -0.13 0.32 0.49 -0.75 4.58 4.51 1lfcA11 CYS 3 HB2 -0.01 0.39 -0.46 -0.04 2.97 2.85 1lfcA11 CYS 3 HB3 -0.17 -0.08 -0.02 -0.04 2.97 2.67 1lfcA11 ARG 4 H -0.27 -0.10 0.14 -0.55 8.46 7.68 1lfcA11 ARG 4 HA -0.00 0.20 0.71 -0.75 4.34 4.50 1lfcA11 ARG 4 HB2 -0.07 0.11 -0.13 -0.04 1.90 1.76 1lfcA11 ARG 4 HB3 -0.11 -0.08 -0.08 -0.04 1.80 1.49 1lfcA11 ARG 4 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1lfcA11 ARG 4 HG3 -0.04 0.01 -0.02 -0.04 1.67 1.57 1lfcA11 ARG 4 HD2 -0.08 -0.03 -0.15 -0.04 3.22 2.92 1lfcA11 ARG 4 HD3 -0.04 0.00 -0.34 -0.04 3.22 2.80 1lfcA11 ARG 5 H -0.25 -0.10 0.05 -0.55 8.46 7.61 1lfcA11 ARG 5 HA 0.05 0.20 0.69 -0.75 4.34 4.53 1lfcA11 ARG 5 HB2 -0.02 0.13 -0.15 -0.04 1.90 1.81 1lfcA11 ARG 5 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.69 1lfcA11 ARG 5 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.48 1lfcA11 ARG 5 HG3 0.03 0.06 -0.12 -0.04 1.67 1.59 1lfcA11 ARG 5 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1lfcA11 ARG 5 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1lfcA11 TRP 6 H 0.35 0.18 -0.01 -0.55 7.97 7.94 1lfcA11 TRP 6 HA -0.12 0.36 0.55 -0.75 4.62 4.65 1lfcA11 TRP 6 HB2 -0.17 -0.02 0.14 -0.04 3.23 3.14 1lfcA11 TRP 6 HB3 -0.33 0.01 -0.11 -0.04 3.23 2.76 1lfcA11 TRP 6 HD1 -0.05 -0.01 -0.07 -0.04 7.22 7.05 1lfcA11 TRP 6 HE1 -0.03 0.02 -0.13 -0.04 10.20 10.02 1lfcA11 TRP 6 HE3 -0.20 0.07 -0.78 -0.04 7.59 6.64 1lfcA11 TRP 6 HZ2 0.04 0.33 -0.06 -0.04 7.44 7.71 1lfcA11 TRP 6 HZ3 -0.08 -0.03 -0.01 -0.04 7.13 6.97 1lfcA11 TRP 6 HH2 0.05 0.09 -0.00 -0.04 7.19 7.29 1lfcA11 GLN 7 H -0.08 0.26 0.32 -0.55 8.47 8.43 1lfcA11 GLN 7 HA 0.08 0.06 0.58 -0.75 4.36 4.32 1lfcA11 GLN 7 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1lfcA11 GLN 7 HB3 -0.02 -0.02 0.22 -0.04 2.02 2.15 1lfcA11 GLN 7 HG2 0.05 -0.02 -0.24 -0.04 2.40 2.15 1lfcA11 GLN 7 HG3 0.09 0.04 -0.15 -0.04 2.39 2.33 1lfcA11 GLN 7 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 1lfcA11 GLN 7 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1lfcA11 TRP 8 H 0.24 0.18 0.13 -0.55 7.97 7.98 1lfcA11 TRP 8 HA 0.08 -0.09 -0.06 -0.75 4.62 3.80 1lfcA11 TRP 8 HB2 0.04 -0.02 0.16 -0.04 3.23 3.37 1lfcA11 TRP 8 HB3 0.04 0.03 -0.01 -0.04 3.23 3.25 1lfcA11 TRP 8 HD1 0.05 0.01 0.08 -0.04 7.22 7.32 1lfcA11 TRP 8 HE1 0.03 0.01 0.01 -0.04 10.20 10.21 1lfcA11 TRP 8 HE3 0.04 -0.07 -0.66 -0.04 7.59 6.86 1lfcA11 TRP 8 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 1lfcA11 TRP 8 HZ3 0.02 0.41 -0.20 -0.04 7.13 7.32 1lfcA11 TRP 8 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1lfcA11 ARG 9 H 0.14 0.83 0.18 -0.55 8.46 9.05 1lfcA11 ARG 9 HA 0.10 0.05 0.53 -0.75 4.34 4.26 1lfcA11 ARG 9 HB2 0.08 0.18 0.27 -0.04 1.90 2.39 1lfcA11 ARG 9 HB3 0.06 -0.09 0.23 -0.04 1.80 1.96 1lfcA11 ARG 9 HG2 0.03 -0.02 0.09 -0.04 1.67 1.73 1lfcA11 ARG 9 HG3 0.02 0.01 0.24 -0.04 1.67 1.91 1lfcA11 ARG 9 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1lfcA11 ARG 9 HD3 0.01 -0.04 0.08 -0.04 3.22 3.24 1lfcA11 MET 10 H 0.07 0.07 0.18 -0.55 8.47 8.25 1lfcA11 MET 10 HA 0.08 0.09 0.55 -0.75 4.52 4.50 1lfcA11 MET 10 HB2 0.04 -0.01 0.03 -0.04 2.15 2.18 1lfcA11 MET 10 HB3 0.04 0.03 0.10 -0.04 2.03 2.16 1lfcA11 MET 10 HG2 0.04 0.02 0.04 -0.04 2.63 2.69 1lfcA11 MET 10 HG3 0.06 -0.02 0.04 -0.04 2.56 2.61 1lfcA11 MET 10 HE3 0.04 0.01 0.08 -0.04 2.10 2.19 1lfcA11 LYS 11 H 0.06 0.23 0.19 -0.55 8.42 8.34 1lfcA11 LYS 11 HA 0.05 0.04 0.57 -0.75 4.32 4.24 1lfcA11 LYS 11 HB2 0.12 -0.04 -0.53 -0.04 1.87 1.37 1lfcA11 LYS 11 HB3 0.08 0.47 0.03 -0.04 1.79 2.33 1lfcA11 LYS 11 HG2 0.06 -0.17 0.16 -0.04 1.46 1.47 1lfcA11 LYS 11 HG3 0.09 -0.02 -0.07 -0.04 1.46 1.43 1lfcA11 LYS 11 HD2 0.07 0.04 -0.05 -0.04 1.69 1.72 1lfcA11 LYS 11 HD3 0.05 0.34 -0.13 -0.04 1.68 1.90 1lfcA11 LYS 11 HE2 0.03 0.07 -0.02 -0.04 2.99 3.03 1lfcA11 LYS 11 HE3 0.04 -0.15 0.08 -0.04 2.99 2.92 1lfcA11 LYS 12 H 0.04 0.07 0.11 -0.55 8.42 8.09 1lfcA11 LYS 12 HA 0.02 0.04 0.43 -0.75 4.32 4.06 1lfcA11 LYS 12 HB2 0.02 0.13 0.10 -0.04 1.87 2.08 1lfcA11 LYS 12 HB3 0.02 -0.08 0.20 -0.04 1.79 1.88 1lfcA11 LYS 12 HG2 0.03 -0.06 0.05 -0.04 1.46 1.43 1lfcA11 LYS 12 HG3 0.03 0.04 0.09 -0.04 1.46 1.58 1lfcA11 LYS 12 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1lfcA11 LYS 12 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1lfcA11 LYS 12 HE2 0.02 0.03 0.05 -0.04 2.99 3.05 1lfcA11 LYS 12 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1lfcA11 LEU 13 H 0.01 0.02 0.14 -0.55 8.37 8.00 1lfcA11 LEU 13 HA 0.00 0.04 0.33 -0.75 4.35 3.97 1lfcA11 LEU 13 HB2 0.00 0.01 0.09 -0.04 1.64 1.69 1lfcA11 LEU 13 HB3 0.00 -0.01 0.15 -0.04 1.64 1.75 1lfcA11 LEU 13 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 1lfcA11 LEU 13 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 1lfcA11 LEU 13 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 1lfcA11 GLY 14 H -0.01 0.10 0.06 -0.55 8.43 8.03 1lfcA11 GLY 14 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.83 1lfcA11 GLY 14 HA3 0.01 0.21 0.87 -0.51 4.01 4.59 1lfcA11 ALA 15 H 0.01 0.44 -0.16 -0.55 8.40 8.15 1lfcA11 ALA 15 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 1lfcA11 ALA 15 HB3 -0.10 -0.02 -0.13 -0.04 1.41 1.11 1lfcA11 PRO 16 HA 0.14 0.10 0.37 -0.51 4.44 4.54 1lfcA11 PRO 16 HB2 0.57 -0.07 -0.05 -0.04 2.28 2.68 1lfcA11 PRO 16 HB3 0.07 0.04 0.04 -0.04 2.02 2.12 1lfcA11 PRO 16 HG2 -1.47 -0.02 -0.03 -0.04 2.03 0.47 1lfcA11 PRO 16 HG3 -0.53 0.03 0.04 -0.04 2.03 1.53 1lfcA11 PRO 16 HD2 -0.46 0.10 0.18 -0.04 3.68 3.45 1lfcA11 PRO 16 HD3 -0.23 0.12 0.16 -0.04 3.65 3.65 1lfcA11 SER 17 H 0.42 0.70 -0.05 -0.55 8.46 8.98 1lfcA11 SER 17 HA 0.35 0.17 0.78 -0.75 4.49 5.04 1lfcA11 SER 17 HB2 0.14 0.02 -0.05 -0.04 3.95 4.03 1lfcA11 SER 17 HB3 0.10 -0.02 -0.04 -0.04 3.93 3.93 1lfcA11 ILE 18 H -1.15 0.21 -0.04 -0.55 8.25 6.72 1lfcA11 ILE 18 HA -0.38 0.06 0.13 -0.75 4.18 3.25 1lfcA11 ILE 18 HB -3.94 -0.02 0.05 -0.04 1.89 -2.06 1lfcA11 ILE 18 HG12 -0.26 -0.12 -0.40 -0.04 1.49 0.67 1lfcA11 ILE 18 HG13 -1.06 -0.14 -0.26 -0.04 1.21 -0.29 1lfcA11 ILE 18 HG23 -0.59 0.01 -0.08 -0.04 0.93 0.23 1lfcA11 ILE 18 HD13 -0.55 -0.04 0.03 -0.04 0.88 0.28 1lfcA11 THR 19 H -0.02 0.27 0.11 -0.55 8.28 8.09 1lfcA11 THR 19 HA 0.35 0.21 0.80 -0.75 4.39 4.99 1lfcA11 THR 19 HB -0.04 0.02 0.03 -0.04 4.32 4.28 1lfcA11 THR 19 HG23 -0.04 0.03 0.08 -0.04 1.22 1.25 1lfcA11 CYS 20 H -0.27 0.17 0.13 -0.55 8.50 7.97 1lfcA11 CYS 20 HA -2.04 -0.02 0.54 -0.75 4.58 2.31 1lfcA11 CYS 20 HB2 -1.05 0.12 0.11 -0.04 2.97 2.11 1lfcA11 CYS 20 HB3 -0.41 -0.02 0.20 -0.04 2.97 2.69 1lfcA11 VAL 21 H -0.63 0.10 0.12 -0.55 8.24 7.28 1lfcA11 VAL 21 HA -0.21 0.23 0.84 -0.75 4.13 4.24 1lfcA11 VAL 21 HB -0.13 -0.00 0.21 -0.04 2.12 2.15 1lfcA11 VAL 21 HG13 -0.19 0.03 0.10 -0.04 0.97 0.86 1lfcA11 VAL 21 HG23 -0.16 -0.08 0.12 -0.04 0.95 0.79 1lfcA11 ARG 22 H -0.30 0.20 -0.28 -0.55 8.46 7.53 1lfcA11 ARG 22 HA -0.13 0.14 0.54 -0.75 4.34 4.13 1lfcA11 ARG 22 HB2 -0.20 -0.28 -0.27 -0.04 1.90 1.11 1lfcA11 ARG 22 HB3 -0.15 -0.03 -0.18 -0.04 1.80 1.40 1lfcA11 ARG 22 HG2 -0.11 0.30 0.15 -0.04 1.67 1.96 1lfcA11 ARG 22 HG3 -0.10 -0.01 -0.06 -0.04 1.67 1.46 1lfcA11 ARG 22 HD2 -0.12 0.01 -0.08 -0.04 3.22 2.99 1lfcA11 ARG 22 HD3 -0.13 -0.16 0.06 -0.04 3.22 2.95 1lfcA11 ARG 23 H -0.13 0.18 -0.03 -0.55 8.46 7.93 1lfcA11 ARG 23 HA 0.23 0.33 0.66 -0.75 4.34 4.81 1lfcA11 ARG 23 HB2 -0.16 -0.02 0.12 -0.04 1.90 1.80 1lfcA11 ARG 23 HB3 0.13 0.02 0.11 -0.04 1.80 2.02 1lfcA11 ARG 23 HG2 0.09 0.11 -0.20 -0.04 1.67 1.64 1lfcA11 ARG 23 HG3 -0.04 -0.07 -0.17 -0.04 1.67 1.35 1lfcA11 ARG 23 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1lfcA11 ARG 23 HD3 0.13 0.00 -0.02 -0.04 3.22 3.29 1lfcA11 ALA 24 H -0.18 0.15 -0.62 -0.55 8.40 7.20 1lfcA11 ALA 24 HA -0.35 -0.00 0.34 -0.75 4.34 3.58 1lfcA11 ALA 24 HB3 -0.12 0.03 0.01 -0.04 1.41 1.28 1lfcA11 PHE 25 H -0.97 0.21 0.21 -0.55 8.34 7.23 1lfcA11 PHE 25 HA -0.11 0.05 0.08 -0.75 4.62 3.88 1lfcA11 PHE 25 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.13 1lfcA11 PHE 25 HB3 -0.03 0.01 0.07 -0.04 3.06 3.06 1lfcA11 PHE 25 HD2 -0.01 -0.03 0.00 -0.04 7.28 7.20 1lfcA11 PHE 25 HE2 0.05 -0.03 0.02 -0.04 7.38 7.38 1lfcA11 PHE 25 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30