============================================================================= 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 -9.227 1.565 -2.893 -99.200 -91.000 TRP 6 1.040 -2.287 -2.332 1.631 -99.200 -91.000 TRP6 6 1.020 -2.650 -0.123 0.807 -99.200 -91.000 TRP 8 1.040 6.339 -2.413 2.220 -99.200 -91.000 TRP6 8 1.020 6.449 -0.091 2.777 -99.200 -91.000 PHE 25 1.000 -17.019 -5.426 -2.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfcA2 PHE 1 HA 0.07 -0.09 0.19 -0.75 4.62 4.04 1lfcA2 PHE 1 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 1lfcA2 PHE 1 HB3 0.18 -0.04 -0.00 -0.04 3.06 3.16 1lfcA2 PHE 1 HD2 0.01 -0.05 -0.06 -0.04 7.28 7.14 1lfcA2 PHE 1 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 1lfcA2 PHE 1 HZ -0.01 -0.07 -0.01 -0.04 7.32 7.19 1lfcA2 LYS 2 H -0.82 0.03 0.04 -0.55 8.42 7.11 1lfcA2 LYS 2 HA -0.06 0.08 0.52 -0.75 4.32 4.10 1lfcA2 LYS 2 HB2 -0.32 -0.06 0.07 -0.04 1.87 1.52 1lfcA2 LYS 2 HB3 -0.34 0.03 -0.29 -0.04 1.79 1.14 1lfcA2 LYS 2 HG2 -0.19 0.20 0.19 -0.04 1.46 1.62 1lfcA2 LYS 2 HG3 -0.10 -0.08 0.14 -0.04 1.46 1.38 1lfcA2 LYS 2 HD2 -0.13 0.20 0.08 -0.04 1.69 1.80 1lfcA2 LYS 2 HD3 -0.12 -0.06 0.05 -0.04 1.68 1.51 1lfcA2 LYS 2 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1lfcA2 LYS 2 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1lfcA2 CYS 3 H -0.02 0.22 0.17 -0.55 8.50 8.32 1lfcA2 CYS 3 HA -0.14 0.32 0.50 -0.75 4.58 4.51 1lfcA2 CYS 3 HB2 0.03 0.20 -0.53 -0.04 2.97 2.63 1lfcA2 CYS 3 HB3 -0.15 -0.05 -0.04 -0.04 2.97 2.70 1lfcA2 ARG 4 H -0.26 -0.09 0.11 -0.55 8.46 7.67 1lfcA2 ARG 4 HA -0.01 0.20 0.69 -0.75 4.34 4.46 1lfcA2 ARG 4 HB2 -0.07 0.10 -0.14 -0.04 1.90 1.76 1lfcA2 ARG 4 HB3 -0.09 -0.08 -0.10 -0.04 1.80 1.49 1lfcA2 ARG 4 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 1lfcA2 ARG 4 HG3 -0.04 0.01 -0.02 -0.04 1.67 1.58 1lfcA2 ARG 4 HD2 -0.06 -0.02 -0.13 -0.04 3.22 2.97 1lfcA2 ARG 4 HD3 -0.04 0.01 -0.37 -0.04 3.22 2.78 1lfcA2 ARG 5 H -0.24 -0.10 0.03 -0.55 8.46 7.60 1lfcA2 ARG 5 HA 0.05 0.20 0.69 -0.75 4.34 4.53 1lfcA2 ARG 5 HB2 -0.01 0.13 -0.16 -0.04 1.90 1.82 1lfcA2 ARG 5 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.69 1lfcA2 ARG 5 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.55 1lfcA2 ARG 5 HG3 0.03 0.06 -0.21 -0.04 1.67 1.51 1lfcA2 ARG 5 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 1lfcA2 ARG 5 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1lfcA2 TRP 6 H 0.34 0.18 -0.01 -0.55 7.97 7.93 1lfcA2 TRP 6 HA -0.11 0.36 0.54 -0.75 4.62 4.65 1lfcA2 TRP 6 HB2 -0.16 -0.01 0.14 -0.04 3.23 3.16 1lfcA2 TRP 6 HB3 -0.32 0.01 -0.11 -0.04 3.23 2.77 1lfcA2 TRP 6 HD1 -0.05 0.00 -0.07 -0.04 7.22 7.06 1lfcA2 TRP 6 HE1 -0.03 0.03 -0.13 -0.04 10.20 10.04 1lfcA2 TRP 6 HE3 -0.21 0.08 -0.82 -0.04 7.59 6.60 1lfcA2 TRP 6 HZ2 0.06 0.21 -0.12 -0.04 7.44 7.54 1lfcA2 TRP 6 HZ3 -0.09 -0.01 -0.03 -0.04 7.13 6.96 1lfcA2 TRP 6 HH2 0.04 0.07 -0.05 -0.04 7.19 7.21 1lfcA2 GLN 7 H -0.07 0.26 0.33 -0.55 8.47 8.45 1lfcA2 GLN 7 HA 0.09 0.07 0.57 -0.75 4.36 4.33 1lfcA2 GLN 7 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 1lfcA2 GLN 7 HB3 -0.02 -0.02 0.22 -0.04 2.02 2.17 1lfcA2 GLN 7 HG2 0.07 0.01 -0.34 -0.04 2.40 2.09 1lfcA2 GLN 7 HG3 0.09 0.02 -0.11 -0.04 2.39 2.35 1lfcA2 GLN 7 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1lfcA2 GLN 7 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1lfcA2 TRP 8 H 0.23 0.20 0.12 -0.55 7.97 7.97 1lfcA2 TRP 8 HA 0.09 -0.10 -0.13 -0.75 4.62 3.72 1lfcA2 TRP 8 HB2 0.05 -0.02 0.15 -0.04 3.23 3.37 1lfcA2 TRP 8 HB3 0.04 0.03 0.00 -0.04 3.23 3.26 1lfcA2 TRP 8 HD1 0.06 0.01 0.07 -0.04 7.22 7.32 1lfcA2 TRP 8 HE1 0.03 0.01 0.01 -0.04 10.20 10.21 1lfcA2 TRP 8 HE3 0.04 -0.07 -0.65 -0.04 7.59 6.87 1lfcA2 TRP 8 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1lfcA2 TRP 8 HZ3 0.02 0.36 -0.19 -0.04 7.13 7.28 1lfcA2 TRP 8 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.16 1lfcA2 ARG 9 H 0.13 0.87 0.21 -0.55 8.46 9.11 1lfcA2 ARG 9 HA 0.11 0.05 0.51 -0.75 4.34 4.26 1lfcA2 ARG 9 HB2 0.08 0.24 0.30 -0.04 1.90 2.47 1lfcA2 ARG 9 HB3 0.06 -0.10 0.25 -0.04 1.80 1.97 1lfcA2 ARG 9 HG2 0.04 0.16 0.11 -0.04 1.67 1.94 1lfcA2 ARG 9 HG3 0.01 -0.06 0.13 -0.04 1.67 1.71 1lfcA2 ARG 9 HD2 0.04 -0.04 0.11 -0.04 3.22 3.28 1lfcA2 ARG 9 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 1lfcA2 MET 10 H 0.07 0.07 0.18 -0.55 8.47 8.25 1lfcA2 MET 10 HA 0.08 0.09 0.57 -0.75 4.52 4.51 1lfcA2 MET 10 HB2 0.05 -0.00 0.05 -0.04 2.15 2.20 1lfcA2 MET 10 HB3 0.04 0.04 0.12 -0.04 2.03 2.19 1lfcA2 MET 10 HG2 0.06 0.02 0.02 -0.04 2.63 2.68 1lfcA2 MET 10 HG3 0.04 -0.03 0.14 -0.04 2.56 2.68 1lfcA2 MET 10 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 1lfcA2 LYS 11 H 0.06 0.22 0.20 -0.55 8.42 8.35 1lfcA2 LYS 11 HA 0.06 0.02 0.50 -0.75 4.32 4.15 1lfcA2 LYS 11 HB2 0.14 -0.23 -0.50 -0.04 1.87 1.24 1lfcA2 LYS 11 HB3 0.09 0.09 0.04 -0.04 1.79 1.97 1lfcA2 LYS 11 HG2 0.09 0.16 0.03 -0.04 1.46 1.70 1lfcA2 LYS 11 HG3 0.15 0.02 -0.32 -0.04 1.46 1.26 1lfcA2 LYS 11 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1lfcA2 LYS 11 HD3 0.07 -0.13 0.06 -0.04 1.68 1.63 1lfcA2 LYS 11 HE2 0.05 0.03 0.03 -0.04 2.99 3.06 1lfcA2 LYS 11 HE3 0.05 0.05 0.04 -0.04 2.99 3.09 1lfcA2 LYS 12 H 0.05 0.07 0.10 -0.55 8.42 8.09 1lfcA2 LYS 12 HA 0.02 0.00 0.35 -0.75 4.32 3.94 1lfcA2 LYS 12 HB2 0.02 0.12 0.05 -0.04 1.87 2.03 1lfcA2 LYS 12 HB3 0.02 -0.09 0.20 -0.04 1.79 1.88 1lfcA2 LYS 12 HG2 0.03 -0.05 0.10 -0.04 1.46 1.51 1lfcA2 LYS 12 HG3 0.04 0.05 0.08 -0.04 1.46 1.59 1lfcA2 LYS 12 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1lfcA2 LYS 12 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1lfcA2 LYS 12 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1lfcA2 LYS 12 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1lfcA2 LEU 13 H 0.01 0.06 0.16 -0.55 8.37 8.05 1lfcA2 LEU 13 HA 0.00 0.11 0.59 -0.75 4.35 4.30 1lfcA2 LEU 13 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 1lfcA2 LEU 13 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.61 1lfcA2 LEU 13 HG 0.00 0.05 0.04 -0.04 1.64 1.70 1lfcA2 LEU 13 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1lfcA2 LEU 13 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 1lfcA2 GLY 14 H -0.02 0.14 0.14 -0.55 8.43 8.15 1lfcA2 GLY 14 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 1lfcA2 GLY 14 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 1lfcA2 ALA 15 H -0.02 0.13 -1.02 -0.55 8.40 6.95 1lfcA2 ALA 15 HA -0.10 0.14 0.71 -0.75 4.34 4.34 1lfcA2 ALA 15 HB3 0.01 -0.00 -0.17 -0.04 1.41 1.21 1lfcA2 PRO 16 HA 0.15 0.13 0.44 -0.51 4.44 4.65 1lfcA2 PRO 16 HB2 0.56 -0.08 -0.08 -0.04 2.28 2.65 1lfcA2 PRO 16 HB3 0.05 0.04 -0.02 -0.04 2.02 2.05 1lfcA2 PRO 16 HG2 -1.54 -0.02 -0.06 -0.04 2.03 0.37 1lfcA2 PRO 16 HG3 -0.52 0.03 -0.03 -0.04 2.03 1.47 1lfcA2 PRO 16 HD2 -0.41 0.10 0.10 -0.04 3.68 3.43 1lfcA2 PRO 16 HD3 -0.26 0.15 -0.07 -0.04 3.65 3.43 1lfcA2 SER 17 H 0.42 0.69 -0.15 -0.55 8.46 8.88 1lfcA2 SER 17 HA 0.33 0.17 0.74 -0.75 4.49 4.98 1lfcA2 SER 17 HB2 0.16 0.16 -0.41 -0.04 3.95 3.82 1lfcA2 SER 17 HB3 0.10 -0.09 0.05 -0.04 3.93 3.95 1lfcA2 ILE 18 H -1.16 0.21 -0.05 -0.55 8.25 6.70 1lfcA2 ILE 18 HA -0.37 0.06 0.08 -0.75 4.18 3.19 1lfcA2 ILE 18 HB -3.89 -0.01 0.06 -0.04 1.89 -1.99 1lfcA2 ILE 18 HG12 -0.25 -0.11 -0.35 -0.04 1.49 0.74 1lfcA2 ILE 18 HG13 -1.07 -0.15 -0.20 -0.04 1.21 -0.25 1lfcA2 ILE 18 HG23 -0.59 0.00 -0.04 -0.04 0.93 0.26 1lfcA2 ILE 18 HD13 -0.52 -0.03 0.03 -0.04 0.88 0.31 1lfcA2 THR 19 H -0.02 0.27 0.12 -0.55 8.28 8.10 1lfcA2 THR 19 HA 0.32 0.20 0.77 -0.75 4.39 4.93 1lfcA2 THR 19 HB -0.05 0.01 -0.02 -0.04 4.32 4.22 1lfcA2 THR 19 HG23 -0.03 0.03 0.05 -0.04 1.22 1.23 1lfcA2 CYS 20 H -0.28 0.18 0.10 -0.55 8.50 7.95 1lfcA2 CYS 20 HA -2.11 -0.02 0.51 -0.75 4.58 2.21 1lfcA2 CYS 20 HB2 -1.00 0.08 0.06 -0.04 2.97 2.07 1lfcA2 CYS 20 HB3 -0.40 0.00 0.19 -0.04 2.97 2.72 1lfcA2 VAL 21 H -0.62 0.14 0.10 -0.55 8.24 7.32 1lfcA2 VAL 21 HA -0.18 0.21 0.77 -0.75 4.13 4.18 1lfcA2 VAL 21 HB -0.11 0.00 0.20 -0.04 2.12 2.17 1lfcA2 VAL 21 HG13 -0.18 0.03 0.13 -0.04 0.97 0.91 1lfcA2 VAL 21 HG23 -0.15 -0.08 0.12 -0.04 0.95 0.80 1lfcA2 ARG 22 H -0.25 0.20 -0.45 -0.55 8.46 7.40 1lfcA2 ARG 22 HA -0.06 0.14 0.53 -0.75 4.34 4.19 1lfcA2 ARG 22 HB2 -0.16 -0.12 -0.42 -0.04 1.90 1.16 1lfcA2 ARG 22 HB3 -0.13 -0.12 -0.16 -0.04 1.80 1.35 1lfcA2 ARG 22 HG2 -0.05 0.08 0.12 -0.04 1.67 1.78 1lfcA2 ARG 22 HG3 -0.07 0.04 -0.05 -0.04 1.67 1.55 1lfcA2 ARG 22 HD2 -0.07 0.03 -0.23 -0.04 3.22 2.91 1lfcA2 ARG 22 HD3 -0.05 -0.07 -0.20 -0.04 3.22 2.86 1lfcA2 ARG 23 H 0.01 0.18 -0.02 -0.55 8.46 8.08 1lfcA2 ARG 23 HA 0.13 0.35 0.73 -0.75 4.34 4.80 1lfcA2 ARG 23 HB2 0.10 -0.01 0.13 -0.04 1.90 2.08 1lfcA2 ARG 23 HB3 0.23 0.02 0.14 -0.04 1.80 2.15 1lfcA2 ARG 23 HG2 0.30 0.11 -0.19 -0.04 1.67 1.85 1lfcA2 ARG 23 HG3 0.07 -0.07 -0.17 -0.04 1.67 1.46 1lfcA2 ARG 23 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1lfcA2 ARG 23 HD3 0.16 0.02 -0.01 -0.04 3.22 3.34 1lfcA2 ALA 24 H -0.10 0.18 -0.62 -0.55 8.40 7.31 1lfcA2 ALA 24 HA -0.04 0.06 0.43 -0.75 4.34 4.03 1lfcA2 ALA 24 HB3 -0.16 0.03 0.02 -0.04 1.41 1.25 1lfcA2 PHE 25 H 0.31 0.35 0.11 -0.55 8.34 8.56 1lfcA2 PHE 25 HA -0.19 0.03 0.08 -0.75 4.62 3.79 1lfcA2 PHE 25 HB2 -0.06 0.01 0.07 -0.04 3.15 3.12 1lfcA2 PHE 25 HB3 -0.07 0.05 0.10 -0.04 3.06 3.11 1lfcA2 PHE 25 HD2 -0.04 0.04 0.06 -0.04 7.28 7.29 1lfcA2 PHE 25 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 1lfcA2 PHE 25 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24