============================================================================= 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 -9.218 1.108 -2.377 -99.200 -91.000 TRP 6 1.040 -2.132 -2.280 1.593 -99.200 -91.000 TRP6 6 1.020 -2.355 0.050 1.133 -99.200 -91.000 TRP 8 1.040 6.333 -2.787 2.222 -99.200 -91.000 TRP6 8 1.020 6.566 -0.491 2.845 -99.200 -91.000 PHE 25 1.000 -17.548 -3.018 -4.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA20 PHE 1 HA -0.03 -0.06 0.17 -0.75 4.62 3.94 1lfcA20 PHE 1 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.10 1lfcA20 PHE 1 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 1lfcA20 PHE 1 HD2 -0.02 -0.02 -0.34 -0.04 7.28 6.86 1lfcA20 PHE 1 HE2 -0.13 -0.02 -0.14 -0.04 7.38 7.05 1lfcA20 PHE 1 HZ -0.16 -0.04 -0.12 -0.04 7.32 6.97 1lfcA20 LYS 2 H -0.76 0.20 0.04 -0.55 8.42 7.35 1lfcA20 LYS 2 HA 0.25 0.07 0.85 -0.75 4.32 4.74 1lfcA20 LYS 2 HB2 -0.02 -0.08 -0.17 -0.04 1.87 1.57 1lfcA20 LYS 2 HB3 -0.05 0.15 0.14 -0.04 1.79 2.00 1lfcA20 LYS 2 HG2 0.13 -0.05 0.10 -0.04 1.46 1.60 1lfcA20 LYS 2 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 1lfcA20 LYS 2 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 1lfcA20 LYS 2 HD3 0.08 0.09 -0.04 -0.04 1.68 1.77 1lfcA20 LYS 2 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1lfcA20 LYS 2 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1lfcA20 CYS 3 H 0.45 0.09 0.06 -0.55 8.50 8.55 1lfcA20 CYS 3 HA 0.08 0.44 0.65 -0.75 4.58 5.00 1lfcA20 CYS 3 HB2 -0.00 0.06 0.11 -0.04 2.97 3.10 1lfcA20 CYS 3 HB3 -0.10 0.00 0.06 -0.04 2.97 2.90 1lfcA20 ARG 4 H -0.15 -0.16 0.15 -0.55 8.46 7.75 1lfcA20 ARG 4 HA 0.12 0.20 0.62 -0.75 4.34 4.53 1lfcA20 ARG 4 HB2 0.02 0.17 -0.12 -0.04 1.90 1.94 1lfcA20 ARG 4 HB3 -0.02 -0.12 -0.10 -0.04 1.80 1.51 1lfcA20 ARG 4 HG2 0.04 0.01 -0.01 -0.04 1.67 1.68 1lfcA20 ARG 4 HG3 0.02 0.01 -0.05 -0.04 1.67 1.60 1lfcA20 ARG 4 HD2 -0.02 -0.09 -0.22 -0.04 3.22 2.85 1lfcA20 ARG 4 HD3 0.02 -0.01 -0.61 -0.04 3.22 2.58 1lfcA20 ARG 5 H -0.14 -0.11 0.04 -0.55 8.46 7.70 1lfcA20 ARG 5 HA 0.10 0.27 0.83 -0.75 4.34 4.78 1lfcA20 ARG 5 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.73 1lfcA20 ARG 5 HB3 -0.03 -0.01 0.17 -0.04 1.80 1.90 1lfcA20 ARG 5 HG2 0.05 0.13 0.06 -0.04 1.67 1.87 1lfcA20 ARG 5 HG3 0.02 0.00 -0.09 -0.04 1.67 1.57 1lfcA20 ARG 5 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1lfcA20 ARG 5 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 1lfcA20 TRP 6 H 0.45 0.21 -0.07 -0.55 7.97 8.01 1lfcA20 TRP 6 HA -0.13 0.29 0.51 -0.75 4.62 4.54 1lfcA20 TRP 6 HB2 -0.17 -0.02 0.16 -0.04 3.23 3.16 1lfcA20 TRP 6 HB3 -0.35 0.01 -0.03 -0.04 3.23 2.82 1lfcA20 TRP 6 HD1 -0.04 0.02 -0.11 -0.04 7.22 7.05 1lfcA20 TRP 6 HE1 0.00 0.01 -0.12 -0.04 10.20 10.05 1lfcA20 TRP 6 HE3 -0.26 0.11 -0.49 -0.04 7.59 6.90 1lfcA20 TRP 6 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.36 1lfcA20 TRP 6 HZ3 -0.16 0.03 -0.10 -0.04 7.13 6.85 1lfcA20 TRP 6 HH2 -0.12 0.03 -0.07 -0.04 7.19 6.98 1lfcA20 GLN 7 H -0.08 0.19 0.23 -0.55 8.47 8.28 1lfcA20 GLN 7 HA 0.09 0.08 0.54 -0.75 4.36 4.31 1lfcA20 GLN 7 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 1lfcA20 GLN 7 HB3 -0.02 -0.05 0.18 -0.04 2.02 2.09 1lfcA20 GLN 7 HG2 0.05 -0.02 -0.24 -0.04 2.40 2.15 1lfcA20 GLN 7 HG3 0.09 0.05 -0.15 -0.04 2.39 2.34 1lfcA20 GLN 7 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 1lfcA20 GLN 7 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1lfcA20 TRP 8 H 0.23 0.22 0.13 -0.55 7.97 8.00 1lfcA20 TRP 8 HA 0.08 -0.10 -0.09 -0.75 4.62 3.76 1lfcA20 TRP 8 HB2 0.05 -0.01 0.16 -0.04 3.23 3.38 1lfcA20 TRP 8 HB3 0.04 0.04 0.01 -0.04 3.23 3.27 1lfcA20 TRP 8 HD1 0.05 0.02 0.08 -0.04 7.22 7.33 1lfcA20 TRP 8 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 1lfcA20 TRP 8 HE3 0.04 -0.07 -0.66 -0.04 7.59 6.85 1lfcA20 TRP 8 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 1lfcA20 TRP 8 HZ3 0.02 0.40 -0.16 -0.04 7.13 7.35 1lfcA20 TRP 8 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.16 1lfcA20 ARG 9 H 0.13 0.80 0.15 -0.55 8.46 8.99 1lfcA20 ARG 9 HA 0.10 0.08 0.52 -0.75 4.34 4.29 1lfcA20 ARG 9 HB2 0.07 0.17 0.24 -0.04 1.90 2.33 1lfcA20 ARG 9 HB3 0.06 -0.06 0.19 -0.04 1.80 1.95 1lfcA20 ARG 9 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 1lfcA20 ARG 9 HG3 0.01 0.04 0.21 -0.04 1.67 1.89 1lfcA20 ARG 9 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.18 1lfcA20 ARG 9 HD3 0.01 -0.00 0.07 -0.04 3.22 3.26 1lfcA20 MET 10 H 0.07 0.14 0.19 -0.55 8.47 8.32 1lfcA20 MET 10 HA 0.09 0.14 0.90 -0.75 4.52 4.90 1lfcA20 MET 10 HB2 0.04 0.02 0.00 -0.04 2.15 2.17 1lfcA20 MET 10 HB3 0.05 0.04 0.06 -0.04 2.03 2.13 1lfcA20 MET 10 HG2 0.05 -0.05 0.16 -0.04 2.63 2.75 1lfcA20 MET 10 HG3 0.04 0.01 0.03 -0.04 2.56 2.60 1lfcA20 MET 10 HE3 0.06 0.02 0.03 -0.04 2.10 2.17 1lfcA20 LYS 11 H 0.07 0.25 0.14 -0.55 8.42 8.33 1lfcA20 LYS 11 HA 0.04 0.12 0.81 -0.75 4.32 4.54 1lfcA20 LYS 11 HB2 0.05 -0.15 0.12 -0.04 1.87 1.85 1lfcA20 LYS 11 HB3 0.07 -0.03 -0.16 -0.04 1.79 1.63 1lfcA20 LYS 11 HG2 0.14 -0.21 -0.35 -0.04 1.46 1.00 1lfcA20 LYS 11 HG3 0.07 0.14 0.08 -0.04 1.46 1.71 1lfcA20 LYS 11 HD2 0.07 0.03 -0.05 -0.04 1.69 1.70 1lfcA20 LYS 11 HD3 0.07 -0.17 -0.08 -0.04 1.68 1.46 1lfcA20 LYS 11 HE2 0.20 -0.16 -0.57 -0.04 2.99 2.42 1lfcA20 LYS 11 HE3 0.16 0.02 -0.30 -0.04 2.99 2.83 1lfcA20 LYS 12 H 0.03 0.04 0.11 -0.55 8.42 8.06 1lfcA20 LYS 12 HA 0.02 0.03 0.35 -0.75 4.32 3.96 1lfcA20 LYS 12 HB2 0.02 0.13 0.10 -0.04 1.87 2.08 1lfcA20 LYS 12 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 1lfcA20 LYS 12 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1lfcA20 LYS 12 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 1lfcA20 LYS 12 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1lfcA20 LYS 12 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1lfcA20 LYS 12 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1lfcA20 LYS 12 HE3 0.02 0.02 0.04 -0.04 2.99 3.02 1lfcA20 LEU 13 H 0.01 0.01 0.14 -0.55 8.37 7.99 1lfcA20 LEU 13 HA 0.00 0.08 0.36 -0.75 4.35 4.04 1lfcA20 LEU 13 HB2 0.00 -0.01 0.11 -0.04 1.64 1.71 1lfcA20 LEU 13 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 1lfcA20 LEU 13 HG 0.01 -0.00 -0.16 -0.04 1.64 1.45 1lfcA20 LEU 13 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1lfcA20 LEU 13 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 1lfcA20 GLY 14 H -0.01 0.11 0.06 -0.55 8.43 8.04 1lfcA20 GLY 14 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.84 1lfcA20 GLY 14 HA3 0.01 0.20 0.85 -0.51 4.01 4.56 1lfcA20 ALA 15 H 0.02 0.43 -0.18 -0.55 8.40 8.12 1lfcA20 ALA 15 HA -0.07 0.01 0.40 -0.75 4.34 3.93 1lfcA20 ALA 15 HB3 -0.08 -0.00 -0.18 -0.04 1.41 1.10 1lfcA20 PRO 16 HA 0.14 0.09 0.50 -0.51 4.44 4.67 1lfcA20 PRO 16 HB2 0.57 -0.09 -0.04 -0.04 2.28 2.68 1lfcA20 PRO 16 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1lfcA20 PRO 16 HG2 -1.39 -0.02 -0.01 -0.04 2.03 0.57 1lfcA20 PRO 16 HG3 -0.51 0.04 0.05 -0.04 2.03 1.57 1lfcA20 PRO 16 HD2 -0.40 0.10 0.19 -0.04 3.68 3.53 1lfcA20 PRO 16 HD3 -0.22 0.12 0.18 -0.04 3.65 3.69 1lfcA20 SER 17 H 0.41 0.75 -0.01 -0.55 8.46 9.05 1lfcA20 SER 17 HA 0.35 0.19 0.78 -0.75 4.49 5.06 1lfcA20 SER 17 HB2 0.15 0.01 -0.32 -0.04 3.95 3.75 1lfcA20 SER 17 HB3 0.09 -0.07 0.01 -0.04 3.93 3.92 1lfcA20 ILE 18 H -1.19 0.22 -0.03 -0.55 8.25 6.70 1lfcA20 ILE 18 HA -0.39 0.04 0.11 -0.75 4.18 3.18 1lfcA20 ILE 18 HB -3.91 -0.01 0.07 -0.04 1.89 -2.00 1lfcA20 ILE 18 HG12 -0.28 -0.11 -0.34 -0.04 1.49 0.72 1lfcA20 ILE 18 HG13 -1.22 -0.15 -0.15 -0.04 1.21 -0.35 1lfcA20 ILE 18 HG23 -0.48 0.01 -0.02 -0.04 0.93 0.39 1lfcA20 ILE 18 HD13 -0.51 -0.03 0.04 -0.04 0.88 0.34 1lfcA20 THR 19 H -0.08 0.22 0.04 -0.55 8.28 7.91 1lfcA20 THR 19 HA 0.10 0.21 0.71 -0.75 4.39 4.66 1lfcA20 THR 19 HB -0.05 0.07 -0.02 -0.04 4.32 4.28 1lfcA20 THR 19 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.04 1lfcA20 CYS 20 H -0.40 0.20 0.11 -0.55 8.50 7.87 1lfcA20 CYS 20 HA -1.54 0.08 0.84 -0.75 4.58 3.20 1lfcA20 CYS 20 HB2 -1.15 0.06 -0.01 -0.04 2.97 1.83 1lfcA20 CYS 20 HB3 -0.54 0.04 0.16 -0.04 2.97 2.59 1lfcA20 VAL 21 H -0.51 0.14 0.01 -0.55 8.24 7.33 1lfcA20 VAL 21 HA -0.16 0.24 0.86 -0.75 4.13 4.32 1lfcA20 VAL 21 HB -0.10 0.02 0.19 -0.04 2.12 2.19 1lfcA20 VAL 21 HG13 -0.17 0.00 -0.02 -0.04 0.97 0.75 1lfcA20 VAL 21 HG23 -0.11 -0.07 0.12 -0.04 0.95 0.85 1lfcA20 ARG 22 H -0.21 0.14 -0.32 -0.55 8.46 7.52 1lfcA20 ARG 22 HA -0.06 0.15 0.56 -0.75 4.34 4.23 1lfcA20 ARG 22 HB2 -0.12 -0.35 -0.23 -0.04 1.90 1.16 1lfcA20 ARG 22 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.67 1lfcA20 ARG 22 HG2 -0.05 0.28 0.14 -0.04 1.67 2.01 1lfcA20 ARG 22 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.54 1lfcA20 ARG 22 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.11 1lfcA20 ARG 22 HD3 -0.04 -0.11 0.08 -0.04 3.22 3.11 1lfcA20 ARG 23 H -0.04 0.19 -0.01 -0.55 8.46 8.05 1lfcA20 ARG 23 HA -0.10 0.20 0.72 -0.75 4.34 4.41 1lfcA20 ARG 23 HB2 -0.07 -0.00 0.13 -0.04 1.90 1.92 1lfcA20 ARG 23 HB3 -0.10 0.04 0.11 -0.04 1.80 1.81 1lfcA20 ARG 23 HG2 0.32 0.05 -0.19 -0.04 1.67 1.81 1lfcA20 ARG 23 HG3 0.03 -0.08 -0.17 -0.04 1.67 1.41 1lfcA20 ARG 23 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1lfcA20 ARG 23 HD3 0.09 0.02 -0.02 -0.04 3.22 3.27 1lfcA20 ALA 24 H -0.16 0.18 -0.36 -0.55 8.40 7.51 1lfcA20 ALA 24 HA -0.04 -0.05 0.45 -0.75 4.34 3.94 1lfcA20 ALA 24 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 1lfcA20 PHE 25 H 0.20 0.04 0.12 -0.55 8.34 8.15 1lfcA20 PHE 25 HA -0.17 0.07 0.14 -0.75 4.62 3.90 1lfcA20 PHE 25 HB2 -0.07 -0.03 0.10 -0.04 3.15 3.11 1lfcA20 PHE 25 HB3 -0.07 0.03 0.07 -0.04 3.06 3.05 1lfcA20 PHE 25 HD2 -0.06 -0.01 0.07 -0.04 7.28 7.24 1lfcA20 PHE 25 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.32 1lfcA20 PHE 25 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25