============================================================================= 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 -9.564 1.500 -2.594 -99.200 -91.000 TRP 6 1.040 -2.289 -2.395 1.604 -99.200 -91.000 TRP6 6 1.020 -2.683 -0.200 0.756 -99.200 -91.000 TRP 8 1.040 6.316 -2.347 2.196 -99.200 -91.000 TRP6 8 1.020 6.401 -0.012 2.708 -99.200 -91.000 PHE 25 1.000 -14.603 -1.291 -0.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA4 PHE 1 HA 0.18 -0.05 0.17 -0.75 4.62 4.17 1lfcA4 PHE 1 HB2 0.15 -0.01 0.02 -0.04 3.15 3.27 1lfcA4 PHE 1 HB3 0.23 -0.05 -0.11 -0.04 3.06 3.09 1lfcA4 PHE 1 HD2 0.07 -0.03 -0.15 -0.04 7.28 7.12 1lfcA4 PHE 1 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 1lfcA4 PHE 1 HZ 0.11 -0.00 -0.00 -0.04 7.32 7.38 1lfcA4 LYS 2 H -0.99 0.11 0.07 -0.55 8.42 7.06 1lfcA4 LYS 2 HA -0.16 0.11 0.81 -0.75 4.32 4.33 1lfcA4 LYS 2 HB2 -1.58 -0.07 0.19 -0.04 1.87 0.37 1lfcA4 LYS 2 HB3 -1.00 0.15 0.10 -0.04 1.79 1.00 1lfcA4 LYS 2 HG2 -0.57 -0.01 0.01 -0.04 1.46 0.85 1lfcA4 LYS 2 HG3 -0.27 0.02 0.04 -0.04 1.46 1.22 1lfcA4 LYS 2 HD2 -0.10 -0.07 -0.10 -0.04 1.69 1.38 1lfcA4 LYS 2 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1lfcA4 LYS 2 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 1lfcA4 LYS 2 HE3 0.00 0.10 -0.37 -0.04 2.99 2.68 1lfcA4 CYS 3 H 0.09 0.16 0.11 -0.55 8.50 8.32 1lfcA4 CYS 3 HA -0.12 0.56 1.01 -0.75 4.58 5.28 1lfcA4 CYS 3 HB2 0.01 0.09 -0.14 -0.04 2.97 2.89 1lfcA4 CYS 3 HB3 -0.19 -0.02 0.01 -0.04 2.97 2.73 1lfcA4 ARG 4 H -0.25 -0.13 0.16 -0.55 8.46 7.69 1lfcA4 ARG 4 HA -0.01 0.22 0.76 -0.75 4.34 4.55 1lfcA4 ARG 4 HB2 -0.07 0.10 -0.13 -0.04 1.90 1.76 1lfcA4 ARG 4 HB3 -0.10 -0.09 -0.03 -0.04 1.80 1.54 1lfcA4 ARG 4 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 1lfcA4 ARG 4 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.57 1lfcA4 ARG 4 HD2 -0.07 -0.04 -0.13 -0.04 3.22 2.94 1lfcA4 ARG 4 HD3 -0.04 0.00 -0.35 -0.04 3.22 2.79 1lfcA4 ARG 5 H -0.24 -0.11 0.05 -0.55 8.46 7.62 1lfcA4 ARG 5 HA 0.06 0.20 0.70 -0.75 4.34 4.55 1lfcA4 ARG 5 HB2 -0.01 0.13 -0.15 -0.04 1.90 1.83 1lfcA4 ARG 5 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.67 1lfcA4 ARG 5 HG2 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1lfcA4 ARG 5 HG3 0.03 0.06 -0.15 -0.04 1.67 1.57 1lfcA4 ARG 5 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1lfcA4 ARG 5 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1lfcA4 TRP 6 H 0.38 0.18 0.00 -0.55 7.97 7.98 1lfcA4 TRP 6 HA -0.12 0.37 0.58 -0.75 4.62 4.69 1lfcA4 TRP 6 HB2 -0.17 -0.01 0.14 -0.04 3.23 3.15 1lfcA4 TRP 6 HB3 -0.33 0.00 -0.13 -0.04 3.23 2.73 1lfcA4 TRP 6 HD1 -0.06 0.01 -0.07 -0.04 7.22 7.06 1lfcA4 TRP 6 HE1 -0.03 0.03 -0.11 -0.04 10.20 10.04 1lfcA4 TRP 6 HE3 -0.22 0.09 -0.78 -0.04 7.59 6.63 1lfcA4 TRP 6 HZ2 0.05 0.13 -0.11 -0.04 7.44 7.47 1lfcA4 TRP 6 HZ3 -0.11 0.02 -0.04 -0.04 7.13 6.95 1lfcA4 TRP 6 HH2 -0.00 0.06 -0.07 -0.04 7.19 7.14 1lfcA4 GLN 7 H -0.07 0.25 0.28 -0.55 8.47 8.38 1lfcA4 GLN 7 HA 0.08 0.10 0.65 -0.75 4.36 4.43 1lfcA4 GLN 7 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 1lfcA4 GLN 7 HB3 -0.02 -0.02 0.21 -0.04 2.02 2.14 1lfcA4 GLN 7 HG2 0.05 -0.02 -0.26 -0.04 2.40 2.13 1lfcA4 GLN 7 HG3 0.09 0.04 -0.15 -0.04 2.39 2.33 1lfcA4 GLN 7 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.91 1lfcA4 GLN 7 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1lfcA4 TRP 8 H 0.24 0.20 0.10 -0.55 7.97 7.96 1lfcA4 TRP 8 HA 0.08 -0.09 -0.12 -0.75 4.62 3.74 1lfcA4 TRP 8 HB2 0.04 -0.01 0.16 -0.04 3.23 3.38 1lfcA4 TRP 8 HB3 0.04 0.03 0.00 -0.04 3.23 3.26 1lfcA4 TRP 8 HD1 0.05 0.02 0.06 -0.04 7.22 7.32 1lfcA4 TRP 8 HE1 0.03 0.02 0.00 -0.04 10.20 10.20 1lfcA4 TRP 8 HE3 0.04 -0.07 -0.62 -0.04 7.59 6.90 1lfcA4 TRP 8 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 1lfcA4 TRP 8 HZ3 0.02 0.34 -0.21 -0.04 7.13 7.24 1lfcA4 TRP 8 HH2 -0.01 0.04 -0.03 -0.04 7.19 7.15 1lfcA4 ARG 9 H 0.13 0.83 0.15 -0.55 8.46 9.02 1lfcA4 ARG 9 HA 0.10 0.06 0.51 -0.75 4.34 4.25 1lfcA4 ARG 9 HB2 0.07 0.22 0.28 -0.04 1.90 2.44 1lfcA4 ARG 9 HB3 0.06 -0.08 0.24 -0.04 1.80 1.98 1lfcA4 ARG 9 HG2 0.04 0.08 0.07 -0.04 1.67 1.82 1lfcA4 ARG 9 HG3 0.01 -0.05 0.14 -0.04 1.67 1.74 1lfcA4 ARG 9 HD2 0.03 -0.05 0.12 -0.04 3.22 3.27 1lfcA4 ARG 9 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 1lfcA4 MET 10 H 0.07 0.08 0.18 -0.55 8.47 8.25 1lfcA4 MET 10 HA 0.08 0.08 0.58 -0.75 4.52 4.51 1lfcA4 MET 10 HB2 0.04 0.00 0.04 -0.04 2.15 2.20 1lfcA4 MET 10 HB3 0.04 0.04 0.11 -0.04 2.03 2.18 1lfcA4 MET 10 HG2 0.06 0.03 0.00 -0.04 2.63 2.67 1lfcA4 MET 10 HG3 0.04 -0.03 0.14 -0.04 2.56 2.67 1lfcA4 MET 10 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 1lfcA4 LYS 11 H 0.06 0.19 0.16 -0.55 8.42 8.28 1lfcA4 LYS 11 HA 0.05 0.03 0.52 -0.75 4.32 4.17 1lfcA4 LYS 11 HB2 0.13 -0.17 -0.39 -0.04 1.87 1.40 1lfcA4 LYS 11 HB3 0.08 0.06 0.12 -0.04 1.79 2.01 1lfcA4 LYS 11 HG2 0.07 -0.09 0.09 -0.04 1.46 1.49 1lfcA4 LYS 11 HG3 0.10 0.04 -0.17 -0.04 1.46 1.39 1lfcA4 LYS 11 HD2 0.17 0.15 -0.23 -0.04 1.69 1.74 1lfcA4 LYS 11 HD3 0.09 -0.05 -0.06 -0.04 1.68 1.63 1lfcA4 LYS 11 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1lfcA4 LYS 11 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 1lfcA4 LYS 12 H 0.05 0.09 0.10 -0.55 8.42 8.10 1lfcA4 LYS 12 HA 0.02 0.01 0.32 -0.75 4.32 3.91 1lfcA4 LYS 12 HB2 0.02 0.13 0.03 -0.04 1.87 2.02 1lfcA4 LYS 12 HB3 0.02 -0.09 0.19 -0.04 1.79 1.86 1lfcA4 LYS 12 HG2 0.03 -0.06 0.11 -0.04 1.46 1.50 1lfcA4 LYS 12 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 1lfcA4 LYS 12 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1lfcA4 LYS 12 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1lfcA4 LYS 12 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1lfcA4 LYS 12 HE3 0.01 -0.02 0.05 -0.04 2.99 3.00 1lfcA4 LEU 13 H 0.01 0.06 0.12 -0.55 8.37 8.02 1lfcA4 LEU 13 HA 0.00 0.06 0.50 -0.75 4.35 4.16 1lfcA4 LEU 13 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 1lfcA4 LEU 13 HB3 0.00 -0.01 0.12 -0.04 1.64 1.72 1lfcA4 LEU 13 HG 0.00 -0.01 0.13 -0.04 1.64 1.72 1lfcA4 LEU 13 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.78 1lfcA4 LEU 13 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1lfcA4 GLY 14 H -0.01 0.11 0.14 -0.55 8.43 8.12 1lfcA4 GLY 14 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 1lfcA4 GLY 14 HA3 -0.03 0.01 0.35 -0.51 4.01 3.82 1lfcA4 ALA 15 H -0.02 0.13 -0.53 -0.55 8.40 7.44 1lfcA4 ALA 15 HA -0.08 0.07 0.51 -0.75 4.34 4.09 1lfcA4 ALA 15 HB3 0.02 0.01 -0.19 -0.04 1.41 1.20 1lfcA4 PRO 16 HA 0.15 0.12 0.41 -0.51 4.44 4.61 1lfcA4 PRO 16 HB2 0.59 -0.09 -0.07 -0.04 2.28 2.67 1lfcA4 PRO 16 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 1lfcA4 PRO 16 HG2 -1.31 -0.01 -0.06 -0.04 2.03 0.60 1lfcA4 PRO 16 HG3 -0.51 0.03 -0.01 -0.04 2.03 1.50 1lfcA4 PRO 16 HD2 -0.34 0.12 0.09 -0.04 3.68 3.51 1lfcA4 PRO 16 HD3 -0.21 0.09 -0.04 -0.04 3.65 3.45 1lfcA4 SER 17 H 0.42 0.65 -0.11 -0.55 8.46 8.87 1lfcA4 SER 17 HA 0.32 0.17 0.73 -0.75 4.49 4.95 1lfcA4 SER 17 HB2 0.08 -0.05 -0.02 -0.04 3.95 3.93 1lfcA4 SER 17 HB3 0.14 0.05 -0.15 -0.04 3.93 3.93 1lfcA4 ILE 18 H -1.21 0.21 -0.04 -0.55 8.25 6.66 1lfcA4 ILE 18 HA -0.37 0.08 0.03 -0.75 4.18 3.16 1lfcA4 ILE 18 HB -3.85 -0.01 0.04 -0.04 1.89 -1.96 1lfcA4 ILE 18 HG12 -0.24 -0.13 -0.45 -0.04 1.49 0.63 1lfcA4 ILE 18 HG13 -1.04 -0.14 -0.27 -0.04 1.21 -0.28 1lfcA4 ILE 18 HG23 -0.58 0.01 -0.09 -0.04 0.93 0.23 1lfcA4 ILE 18 HD13 -0.50 -0.02 0.01 -0.04 0.88 0.33 1lfcA4 THR 19 H -0.03 0.26 0.12 -0.55 8.28 8.08 1lfcA4 THR 19 HA 0.33 0.21 0.80 -0.75 4.39 4.98 1lfcA4 THR 19 HB 0.01 0.05 -0.06 -0.04 4.32 4.28 1lfcA4 THR 19 HG23 -0.05 0.03 0.03 -0.04 1.22 1.19 1lfcA4 CYS 20 H -0.37 0.18 0.10 -0.55 8.50 7.86 1lfcA4 CYS 20 HA -1.99 -0.00 0.51 -0.75 4.58 2.34 1lfcA4 CYS 20 HB2 -1.02 0.08 0.03 -0.04 2.97 2.02 1lfcA4 CYS 20 HB3 -0.48 0.03 0.14 -0.04 2.97 2.63 1lfcA4 VAL 21 H -0.62 0.14 0.11 -0.55 8.24 7.32 1lfcA4 VAL 21 HA -0.19 0.23 0.83 -0.75 4.13 4.24 1lfcA4 VAL 21 HB -0.12 0.00 0.19 -0.04 2.12 2.16 1lfcA4 VAL 21 HG13 -0.20 0.03 0.10 -0.04 0.97 0.85 1lfcA4 VAL 21 HG23 -0.14 -0.07 0.12 -0.04 0.95 0.81 1lfcA4 ARG 22 H -0.28 0.11 -0.39 -0.55 8.46 7.35 1lfcA4 ARG 22 HA -0.08 0.14 0.55 -0.75 4.34 4.19 1lfcA4 ARG 22 HB2 -0.13 0.18 -0.30 -0.04 1.90 1.61 1lfcA4 ARG 22 HB3 -0.16 -0.28 0.09 -0.04 1.80 1.41 1lfcA4 ARG 22 HG2 -0.08 0.02 -0.13 -0.04 1.67 1.44 1lfcA4 ARG 22 HG3 -0.06 -0.00 -0.13 -0.04 1.67 1.44 1lfcA4 ARG 22 HD2 -0.06 0.13 0.06 -0.04 3.22 3.30 1lfcA4 ARG 22 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.10 1lfcA4 ARG 23 H -0.01 0.18 -0.01 -0.55 8.46 8.07 1lfcA4 ARG 23 HA 0.23 0.28 0.71 -0.75 4.34 4.81 1lfcA4 ARG 23 HB2 0.09 -0.02 0.14 -0.04 1.90 2.06 1lfcA4 ARG 23 HB3 0.26 0.04 0.14 -0.04 1.80 2.20 1lfcA4 ARG 23 HG2 0.20 0.06 -0.10 -0.04 1.67 1.79 1lfcA4 ARG 23 HG3 0.02 -0.08 -0.11 -0.04 1.67 1.46 1lfcA4 ARG 23 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1lfcA4 ARG 23 HD3 0.11 0.00 0.01 -0.04 3.22 3.30 1lfcA4 ALA 24 H -0.09 0.23 -0.51 -0.55 8.40 7.48 1lfcA4 ALA 24 HA -0.03 -0.04 0.36 -0.75 4.34 3.87 1lfcA4 ALA 24 HB3 -0.12 0.01 -0.06 -0.04 1.41 1.21 1lfcA4 PHE 25 H 0.06 0.06 0.09 -0.55 8.34 8.00 1lfcA4 PHE 25 HA -0.08 0.10 0.26 -0.75 4.62 4.15 1lfcA4 PHE 25 HB2 -0.09 0.12 -0.66 -0.04 3.15 2.48 1lfcA4 PHE 25 HB3 -0.06 -0.04 0.01 -0.04 3.06 2.93 1lfcA4 PHE 25 HD2 -0.22 -0.03 -0.00 -0.04 7.28 6.99 1lfcA4 PHE 25 HE2 -0.40 -0.07 0.04 -0.04 7.38 6.91 1lfcA4 PHE 25 HZ -0.18 -0.01 0.02 -0.04 7.32 7.11