============================================================================= 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 -9.662 1.835 -2.397 -99.200 -91.000 TRP 6 1.040 -1.888 -2.107 2.023 -99.200 -91.000 TRP6 6 1.020 -2.234 0.180 1.440 -99.200 -91.000 TRP 8 1.040 6.697 -2.400 2.010 -99.200 -91.000 TRP6 8 1.020 6.858 -0.101 2.641 -99.200 -91.000 PHE 25 1.000 -16.272 -3.762 -5.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA19 PHE 1 HA 0.01 -0.05 0.17 -0.75 4.62 4.00 1lfcA19 PHE 1 HB2 0.05 0.01 0.04 -0.04 3.15 3.20 1lfcA19 PHE 1 HB3 0.07 -0.08 -0.09 -0.04 3.06 2.92 1lfcA19 PHE 1 HD2 -0.04 0.00 -0.10 -0.04 7.28 7.10 1lfcA19 PHE 1 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.16 1lfcA19 PHE 1 HZ -0.13 0.01 -0.03 -0.04 7.32 7.14 1lfcA19 LYS 2 H -0.03 0.13 -0.01 -0.55 8.42 7.95 1lfcA19 LYS 2 HA 0.17 0.17 0.88 -0.75 4.32 4.78 1lfcA19 LYS 2 HB2 0.06 0.05 0.20 -0.04 1.87 2.14 1lfcA19 LYS 2 HB3 0.03 -0.03 0.02 -0.04 1.79 1.78 1lfcA19 LYS 2 HG2 -0.10 -0.13 0.10 -0.04 1.46 1.29 1lfcA19 LYS 2 HG3 -0.02 0.10 0.19 -0.04 1.46 1.70 1lfcA19 LYS 2 HD2 -0.00 0.32 0.12 -0.04 1.69 2.09 1lfcA19 LYS 2 HD3 0.02 -0.04 0.08 -0.04 1.68 1.70 1lfcA19 LYS 2 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1lfcA19 LYS 2 HE3 -0.04 -0.09 0.04 -0.04 2.99 2.86 1lfcA19 CYS 3 H 0.29 0.16 -0.21 -0.55 8.50 8.19 1lfcA19 CYS 3 HA -0.03 0.34 0.45 -0.75 4.58 4.59 1lfcA19 CYS 3 HB2 -0.27 0.08 0.04 -0.04 2.97 2.78 1lfcA19 CYS 3 HB3 -0.27 0.03 -0.01 -0.04 2.97 2.68 1lfcA19 ARG 4 H -0.20 -0.21 0.16 -0.55 8.46 7.65 1lfcA19 ARG 4 HA 0.08 0.23 0.71 -0.75 4.34 4.60 1lfcA19 ARG 4 HB2 0.01 0.17 -0.06 -0.04 1.90 1.98 1lfcA19 ARG 4 HB3 -0.05 -0.12 0.01 -0.04 1.80 1.60 1lfcA19 ARG 4 HG2 0.03 0.01 -0.04 -0.04 1.67 1.62 1lfcA19 ARG 4 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1lfcA19 ARG 4 HD2 -0.05 -0.09 -0.15 -0.04 3.22 2.89 1lfcA19 ARG 4 HD3 -0.00 -0.01 -0.29 -0.04 3.22 2.88 1lfcA19 ARG 5 H -0.18 -0.12 0.06 -0.55 8.46 7.67 1lfcA19 ARG 5 HA 0.10 0.23 0.77 -0.75 4.34 4.69 1lfcA19 ARG 5 HB2 0.01 0.12 -0.15 -0.04 1.90 1.84 1lfcA19 ARG 5 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.72 1lfcA19 ARG 5 HG2 -0.02 -0.08 -0.12 -0.04 1.67 1.41 1lfcA19 ARG 5 HG3 0.04 0.06 -0.13 -0.04 1.67 1.60 1lfcA19 ARG 5 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1lfcA19 ARG 5 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 1lfcA19 TRP 6 H 0.45 0.20 -0.01 -0.55 7.97 8.06 1lfcA19 TRP 6 HA -0.16 0.28 0.56 -0.75 4.62 4.55 1lfcA19 TRP 6 HB2 -0.20 -0.03 0.15 -0.04 3.23 3.11 1lfcA19 TRP 6 HB3 -0.36 0.00 -0.08 -0.04 3.23 2.75 1lfcA19 TRP 6 HD1 -0.07 0.00 -0.10 -0.04 7.22 7.01 1lfcA19 TRP 6 HE1 -0.04 0.04 -0.16 -0.04 10.20 10.00 1lfcA19 TRP 6 HE3 -0.27 0.09 -0.57 -0.04 7.59 6.81 1lfcA19 TRP 6 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.35 1lfcA19 TRP 6 HZ3 -0.16 0.02 -0.08 -0.04 7.13 6.87 1lfcA19 TRP 6 HH2 -0.10 0.03 -0.07 -0.04 7.19 7.01 1lfcA19 GLN 7 H -0.10 0.18 0.16 -0.55 8.47 8.16 1lfcA19 GLN 7 HA 0.07 0.10 0.59 -0.75 4.36 4.36 1lfcA19 GLN 7 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 1lfcA19 GLN 7 HB3 -0.04 -0.04 0.16 -0.04 2.02 2.05 1lfcA19 GLN 7 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 1lfcA19 GLN 7 HG3 0.05 0.00 -0.34 -0.04 2.39 2.05 1lfcA19 GLN 7 HE21 0.15 0.32 -0.33 -0.04 6.97 7.07 1lfcA19 GLN 7 HE22 0.16 -0.06 -0.05 -0.04 7.69 7.70 1lfcA19 TRP 8 H 0.22 0.20 0.09 -0.55 7.97 7.94 1lfcA19 TRP 8 HA 0.07 -0.09 -0.13 -0.75 4.62 3.71 1lfcA19 TRP 8 HB2 0.04 -0.01 0.14 -0.04 3.23 3.35 1lfcA19 TRP 8 HB3 0.03 0.03 -0.01 -0.04 3.23 3.23 1lfcA19 TRP 8 HD1 0.05 0.01 0.06 -0.04 7.22 7.30 1lfcA19 TRP 8 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 1lfcA19 TRP 8 HE3 0.03 -0.07 -0.68 -0.04 7.59 6.83 1lfcA19 TRP 8 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1lfcA19 TRP 8 HZ3 0.01 0.38 -0.20 -0.04 7.13 7.28 1lfcA19 TRP 8 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 1lfcA19 ARG 9 H 0.11 0.87 0.24 -0.55 8.46 9.12 1lfcA19 ARG 9 HA 0.09 0.05 0.51 -0.75 4.34 4.24 1lfcA19 ARG 9 HB2 0.05 0.26 0.30 -0.04 1.90 2.46 1lfcA19 ARG 9 HB3 0.04 -0.09 0.25 -0.04 1.80 1.96 1lfcA19 ARG 9 HG2 0.02 -0.01 0.07 -0.04 1.67 1.71 1lfcA19 ARG 9 HG3 -0.02 -0.01 0.16 -0.04 1.67 1.76 1lfcA19 ARG 9 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 1lfcA19 ARG 9 HD3 -0.02 -0.01 0.07 -0.04 3.22 3.23 1lfcA19 MET 10 H 0.06 0.08 0.18 -0.55 8.47 8.24 1lfcA19 MET 10 HA 0.08 0.09 0.58 -0.75 4.52 4.51 1lfcA19 MET 10 HB2 0.04 0.00 0.05 -0.04 2.15 2.19 1lfcA19 MET 10 HB3 0.04 0.04 0.11 -0.04 2.03 2.18 1lfcA19 MET 10 HG2 0.05 0.00 0.02 -0.04 2.63 2.66 1lfcA19 MET 10 HG3 0.03 -0.02 0.13 -0.04 2.56 2.66 1lfcA19 MET 10 HE3 0.03 0.00 -0.00 -0.04 2.10 2.09 1lfcA19 LYS 11 H 0.06 0.23 0.18 -0.55 8.42 8.33 1lfcA19 LYS 11 HA 0.05 0.03 0.47 -0.75 4.32 4.11 1lfcA19 LYS 11 HB2 0.13 -0.14 -0.75 -0.04 1.87 1.07 1lfcA19 LYS 11 HB3 0.09 0.48 0.05 -0.04 1.79 2.37 1lfcA19 LYS 11 HG2 0.11 0.02 -0.12 -0.04 1.46 1.43 1lfcA19 LYS 11 HG3 0.06 -0.16 0.10 -0.04 1.46 1.42 1lfcA19 LYS 11 HD2 0.05 -0.06 0.15 -0.04 1.69 1.78 1lfcA19 LYS 11 HD3 0.08 0.21 0.06 -0.04 1.68 1.98 1lfcA19 LYS 11 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1lfcA19 LYS 11 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1lfcA19 LYS 12 H 0.05 0.08 0.11 -0.55 8.42 8.10 1lfcA19 LYS 12 HA 0.02 -0.00 0.34 -0.75 4.32 3.92 1lfcA19 LYS 12 HB2 0.02 0.15 0.06 -0.04 1.87 2.06 1lfcA19 LYS 12 HB3 0.01 -0.09 0.20 -0.04 1.79 1.87 1lfcA19 LYS 12 HG2 0.02 -0.01 0.07 -0.04 1.46 1.51 1lfcA19 LYS 12 HG3 0.03 -0.07 0.12 -0.04 1.46 1.50 1lfcA19 LYS 12 HD2 0.06 -0.02 0.07 -0.04 1.69 1.75 1lfcA19 LYS 12 HD3 0.04 0.09 0.03 -0.04 1.68 1.80 1lfcA19 LYS 12 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1lfcA19 LYS 12 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1lfcA19 LEU 13 H 0.01 0.06 0.16 -0.55 8.37 8.05 1lfcA19 LEU 13 HA -0.00 0.14 0.64 -0.75 4.35 4.37 1lfcA19 LEU 13 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.73 1lfcA19 LEU 13 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1lfcA19 LEU 13 HG -0.00 0.07 0.02 -0.04 1.64 1.69 1lfcA19 LEU 13 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1lfcA19 LEU 13 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.87 1lfcA19 GLY 14 H -0.02 0.14 0.13 -0.55 8.43 8.13 1lfcA19 GLY 14 HA2 -0.05 -0.00 0.31 -0.51 4.01 3.75 1lfcA19 GLY 14 HA3 -0.04 0.03 0.34 -0.51 4.01 3.82 1lfcA19 ALA 15 H -0.03 0.07 -1.04 -0.55 8.40 6.85 1lfcA19 ALA 15 HA -0.12 0.09 0.57 -0.75 4.34 4.13 1lfcA19 ALA 15 HB3 0.00 -0.01 -0.17 -0.04 1.41 1.19 1lfcA19 PRO 16 HA 0.13 0.10 0.36 -0.51 4.44 4.53 1lfcA19 PRO 16 HB2 0.54 -0.06 -0.07 -0.04 2.28 2.64 1lfcA19 PRO 16 HB3 0.04 0.04 0.00 -0.04 2.02 2.06 1lfcA19 PRO 16 HG2 -1.55 -0.01 -0.07 -0.04 2.03 0.36 1lfcA19 PRO 16 HG3 -0.55 0.03 -0.02 -0.04 2.03 1.44 1lfcA19 PRO 16 HD2 -0.46 0.12 0.08 -0.04 3.68 3.38 1lfcA19 PRO 16 HD3 -0.26 0.10 -0.08 -0.04 3.65 3.36 1lfcA19 SER 17 H 0.41 0.68 -0.14 -0.55 8.46 8.87 1lfcA19 SER 17 HA 0.34 0.18 0.76 -0.75 4.49 5.01 1lfcA19 SER 17 HB2 0.15 0.13 -0.39 -0.04 3.95 3.80 1lfcA19 SER 17 HB3 0.08 -0.08 0.02 -0.04 3.93 3.91 1lfcA19 ILE 18 H -1.12 0.22 -0.05 -0.55 8.25 6.75 1lfcA19 ILE 18 HA -0.40 0.05 0.11 -0.75 4.18 3.18 1lfcA19 ILE 18 HB -3.96 -0.01 0.04 -0.04 1.89 -2.08 1lfcA19 ILE 18 HG12 -0.29 -0.12 -0.43 -0.04 1.49 0.62 1lfcA19 ILE 18 HG13 -1.13 -0.15 -0.25 -0.04 1.21 -0.37 1lfcA19 ILE 18 HG23 -0.55 0.01 -0.06 -0.04 0.93 0.29 1lfcA19 ILE 18 HD13 -0.55 -0.03 0.02 -0.04 0.88 0.28 1lfcA19 THR 19 H -0.08 0.23 0.04 -0.55 8.28 7.92 1lfcA19 THR 19 HA 0.19 0.22 0.76 -0.75 4.39 4.81 1lfcA19 THR 19 HB -0.05 0.08 -0.04 -0.04 4.32 4.26 1lfcA19 THR 19 HG23 -0.15 0.04 -0.09 -0.04 1.22 0.97 1lfcA19 CYS 20 H -0.46 0.19 0.13 -0.55 8.50 7.81 1lfcA19 CYS 20 HA -1.62 0.08 0.76 -0.75 4.58 3.04 1lfcA19 CYS 20 HB2 -1.17 0.09 -0.00 -0.04 2.97 1.84 1lfcA19 CYS 20 HB3 -0.65 0.05 0.13 -0.04 2.97 2.45 1lfcA19 VAL 21 H -0.57 0.12 0.06 -0.55 8.24 7.29 1lfcA19 VAL 21 HA -0.23 0.24 0.89 -0.75 4.13 4.28 1lfcA19 VAL 21 HB -0.13 0.02 0.18 -0.04 2.12 2.15 1lfcA19 VAL 21 HG13 -0.21 0.02 -0.05 -0.04 0.97 0.69 1lfcA19 VAL 21 HG23 -0.13 -0.06 0.10 -0.04 0.95 0.82 1lfcA19 ARG 22 H -0.32 0.07 -0.24 -0.55 8.46 7.41 1lfcA19 ARG 22 HA -0.11 0.17 0.54 -0.75 4.34 4.18 1lfcA19 ARG 22 HB2 -0.15 -0.30 -0.19 -0.04 1.90 1.22 1lfcA19 ARG 22 HB3 -0.08 0.05 0.10 -0.04 1.80 1.83 1lfcA19 ARG 22 HG2 -0.07 0.25 0.25 -0.04 1.67 2.05 1lfcA19 ARG 22 HG3 -0.06 -0.01 -0.03 -0.04 1.67 1.54 1lfcA19 ARG 22 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.18 1lfcA19 ARG 22 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1lfcA19 ARG 23 H -0.11 0.20 -0.05 -0.55 8.46 7.96 1lfcA19 ARG 23 HA 0.21 0.11 0.39 -0.75 4.34 4.29 1lfcA19 ARG 23 HB2 -0.11 0.00 0.10 -0.04 1.90 1.86 1lfcA19 ARG 23 HB3 0.01 0.04 0.11 -0.04 1.80 1.93 1lfcA19 ARG 23 HG2 -0.12 0.03 -0.07 -0.04 1.67 1.46 1lfcA19 ARG 23 HG3 -0.15 -0.07 -0.07 -0.04 1.67 1.34 1lfcA19 ARG 23 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1lfcA19 ARG 23 HD3 -0.10 0.02 -0.02 -0.04 3.22 3.08 1lfcA19 ALA 24 H -0.03 0.49 -0.57 -0.55 8.40 7.74 1lfcA19 ALA 24 HA -0.05 -0.09 0.31 -0.75 4.34 3.76 1lfcA19 ALA 24 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1lfcA19 PHE 25 H -0.04 0.02 0.14 -0.55 8.34 7.91 1lfcA19 PHE 25 HA -0.08 0.06 0.14 -0.75 4.62 4.00 1lfcA19 PHE 25 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.15 1lfcA19 PHE 25 HB3 -0.04 0.01 0.08 -0.04 3.06 3.07 1lfcA19 PHE 25 HD2 -0.03 -0.01 0.05 -0.04 7.28 7.25 1lfcA19 PHE 25 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 1lfcA19 PHE 25 HZ -0.01 -0.02 0.01 -0.04 7.32 7.27