============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 1 0.840 -11.703 -4.798 -9.854 -99.200 -91.000 PHE 3 1.000 -8.409 -8.410 -16.396 -99.200 -91.000 PHE 12 1.000 -0.793 -3.463 -1.780 -99.200 -91.000 HIS 21 0.900 2.045 6.493 6.788 -99.200 -91.000 PHE 26 1.000 13.068 3.313 8.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA4 TYR 1 HA -0.05 -0.16 0.18 -0.75 4.56 3.77 2kfqA4 TYR 1 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 2kfqA4 TYR 1 HB3 0.00 0.05 -0.10 -0.04 2.98 2.90 2kfqA4 TYR 1 HD2 -0.02 0.06 -0.08 -0.04 7.15 7.07 2kfqA4 TYR 1 HE2 -0.02 0.06 -0.11 -0.04 6.85 6.74 2kfqA4 ALA 2 H -1.03 -0.05 0.04 -0.55 8.40 6.81 2kfqA4 ALA 2 HA -0.01 0.12 0.41 -0.75 4.34 4.10 2kfqA4 ALA 2 HB3 0.10 0.02 -0.02 -0.04 1.41 1.48 2kfqA4 PHE 3 H -0.61 -0.13 0.15 -0.55 8.34 7.19 2kfqA4 PHE 3 HA -0.28 0.15 0.53 -0.75 4.62 4.26 2kfqA4 PHE 3 HB2 -0.10 0.05 0.04 -0.04 3.15 3.09 2kfqA4 PHE 3 HB3 -0.13 0.17 -0.27 -0.04 3.06 2.80 2kfqA4 PHE 3 HD2 -0.10 0.00 -0.21 -0.04 7.28 6.94 2kfqA4 PHE 3 HE2 -0.05 0.06 -0.08 -0.04 7.38 7.26 2kfqA4 PHE 3 HZ -0.04 0.06 -0.09 -0.04 7.32 7.20 2kfqA4 ALA 4 H -2.05 0.06 0.07 -0.55 8.40 5.93 2kfqA4 ALA 4 HA -0.42 0.09 0.34 -0.75 4.34 3.60 2kfqA4 ALA 4 HB3 -0.22 0.10 0.02 -0.04 1.41 1.28 2kfqA4 CYS 5 H -0.61 0.02 0.13 -0.55 8.50 7.50 2kfqA4 CYS 5 HA -0.34 0.16 0.54 -0.75 4.58 4.18 2kfqA4 CYS 5 HB2 -0.22 -0.08 0.13 -0.04 2.97 2.75 2kfqA4 CYS 5 HB3 -0.10 0.10 -0.02 -0.04 2.97 2.91 2kfqA4 PRO 6 HA -0.05 0.15 0.52 -0.51 4.44 4.55 2kfqA4 PRO 6 HB2 -0.01 0.09 0.06 -0.04 2.28 2.38 2kfqA4 PRO 6 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2kfqA4 PRO 6 HG2 0.07 0.24 0.01 -0.04 2.03 2.31 2kfqA4 PRO 6 HG3 0.08 0.07 0.05 -0.04 2.03 2.18 2kfqA4 PRO 6 HD2 -0.19 -0.11 0.08 -0.04 3.68 3.42 2kfqA4 PRO 6 HD3 -0.11 0.11 0.19 -0.04 3.65 3.79 2kfqA4 ALA 7 H -0.17 -0.06 -0.78 -0.55 8.40 6.84 2kfqA4 ALA 7 HA -0.12 0.05 0.24 -0.75 4.34 3.76 2kfqA4 ALA 7 HB3 -0.07 0.02 0.00 -0.04 1.41 1.32 2kfqA4 CYS 8 H -0.06 0.44 -0.59 -0.55 8.50 7.74 2kfqA4 CYS 8 HA -0.14 0.16 0.76 -0.75 4.58 4.61 2kfqA4 CYS 8 HB2 -0.10 0.06 0.07 -0.04 2.97 2.96 2kfqA4 CYS 8 HB3 -0.06 0.04 -0.04 -0.04 2.97 2.88 2kfqA4 PRO 9 HA 0.08 0.20 0.45 -0.51 4.44 4.66 2kfqA4 PRO 9 HB2 0.05 -0.38 0.26 -0.04 2.28 2.17 2kfqA4 PRO 9 HB3 0.05 0.18 0.14 -0.04 2.02 2.35 2kfqA4 PRO 9 HG2 0.15 -0.20 0.11 -0.04 2.03 2.04 2kfqA4 PRO 9 HG3 0.04 0.17 0.11 -0.04 2.03 2.31 2kfqA4 PRO 9 HD2 -0.14 0.06 0.16 -0.04 3.68 3.71 2kfqA4 PRO 9 HD3 -0.12 0.28 0.24 -0.04 3.65 4.02 2kfqA4 LYS 10 H -0.03 0.12 0.20 -0.55 8.42 8.16 2kfqA4 LYS 10 HA 0.02 0.28 0.89 -0.75 4.32 4.76 2kfqA4 LYS 10 HB2 -0.11 0.00 0.05 -0.04 1.87 1.78 2kfqA4 LYS 10 HB3 -0.04 0.05 0.12 -0.04 1.79 1.88 2kfqA4 LYS 10 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 2kfqA4 LYS 10 HG3 -0.04 -0.01 -0.42 -0.04 1.46 0.96 2kfqA4 LYS 10 HD2 -0.12 0.06 -0.04 -0.04 1.69 1.54 2kfqA4 LYS 10 HD3 -0.34 -0.05 -0.03 -0.04 1.68 1.22 2kfqA4 LYS 10 HE2 -0.09 -0.02 -0.00 -0.04 2.99 2.84 2kfqA4 LYS 10 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.92 2kfqA4 ARG 11 H 0.04 -0.05 0.13 -0.55 8.46 8.02 2kfqA4 ARG 11 HA 0.01 0.31 0.86 -0.75 4.34 4.76 2kfqA4 ARG 11 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 2kfqA4 ARG 11 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 2kfqA4 ARG 11 HG2 0.00 -0.00 0.13 -0.04 1.67 1.75 2kfqA4 ARG 11 HG3 -0.00 0.05 0.03 -0.04 1.67 1.71 2kfqA4 ARG 11 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.22 2kfqA4 ARG 11 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2kfqA4 PHE 12 H 0.19 0.01 -0.03 -0.55 8.34 7.96 2kfqA4 PHE 12 HA -0.00 0.14 0.45 -0.75 4.62 4.46 2kfqA4 PHE 12 HB2 0.00 0.04 0.08 -0.04 3.15 3.24 2kfqA4 PHE 12 HB3 0.00 -0.00 0.04 -0.04 3.06 3.06 2kfqA4 PHE 12 HD2 0.01 0.01 -0.28 -0.04 7.28 6.98 2kfqA4 PHE 12 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2kfqA4 PHE 12 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 2kfqA4 MET 13 H 0.23 0.12 -0.33 -0.55 8.47 7.95 2kfqA4 MET 13 HA 0.23 0.09 0.21 -0.75 4.52 4.30 2kfqA4 MET 13 HB2 0.07 0.06 -0.06 -0.04 2.15 2.17 2kfqA4 MET 13 HB3 0.12 0.07 0.02 -0.04 2.03 2.20 2kfqA4 MET 13 HG2 0.08 0.02 -0.16 -0.04 2.63 2.53 2kfqA4 MET 13 HG3 0.06 -0.11 -0.46 -0.04 2.56 2.01 2kfqA4 MET 13 HE3 0.02 0.00 0.04 -0.04 2.10 2.12 2kfqA4 ARG 14 H 0.01 0.05 -1.10 -0.55 8.46 6.87 2kfqA4 ARG 14 HA -0.01 0.22 0.77 -0.75 4.34 4.56 2kfqA4 ARG 14 HB2 -0.02 0.09 0.05 -0.04 1.90 1.98 2kfqA4 ARG 14 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2kfqA4 ARG 14 HG2 0.01 0.02 -0.12 -0.04 1.67 1.53 2kfqA4 ARG 14 HG3 0.01 -0.08 -0.16 -0.04 1.67 1.40 2kfqA4 ARG 14 HD2 -0.00 -0.04 0.09 -0.04 3.22 3.23 2kfqA4 ARG 14 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 2kfqA4 SER 15 H -0.08 0.46 0.16 -0.55 8.46 8.44 2kfqA4 SER 15 HA -0.10 0.07 0.32 -0.75 4.49 4.04 2kfqA4 SER 15 HB2 -0.21 -0.04 0.12 -0.04 3.95 3.78 2kfqA4 SER 15 HB3 -0.14 -0.01 0.09 -0.04 3.93 3.83 2kfqA4 ASP 16 H -0.26 0.36 -0.74 -0.55 8.40 7.22 2kfqA4 ASP 16 HA -0.27 0.11 0.81 -0.75 4.63 4.53 2kfqA4 ASP 16 HB2 -0.49 0.18 -0.09 -0.04 2.71 2.27 2kfqA4 ASP 16 HB3 -0.13 0.02 -0.09 -0.04 2.70 2.46 2kfqA4 ALA 17 H -0.07 0.24 -0.36 -0.55 8.40 7.66 2kfqA4 ALA 17 HA 0.08 0.10 0.61 -0.75 4.34 4.37 2kfqA4 ALA 17 HB3 0.03 0.02 0.26 -0.04 1.41 1.68 2kfqA4 LEU 18 H -0.06 -0.02 -0.96 -0.55 8.37 6.79 2kfqA4 LEU 18 HA -0.16 0.11 0.46 -0.75 4.35 4.00 2kfqA4 LEU 18 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.64 2kfqA4 LEU 18 HB3 -0.01 0.08 -0.36 -0.04 1.64 1.31 2kfqA4 LEU 18 HG -0.05 -0.04 -0.10 -0.04 1.64 1.41 2kfqA4 LEU 18 HD13 -0.10 -0.08 -0.34 -0.04 0.93 0.37 2kfqA4 LEU 18 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.80 2kfqA4 SER 19 H -0.10 0.21 -0.18 -0.55 8.46 7.84 2kfqA4 SER 19 HA -0.15 0.23 1.00 -0.75 4.49 4.82 2kfqA4 SER 19 HB2 -0.12 0.11 0.20 -0.04 3.95 4.10 2kfqA4 SER 19 HB3 -0.08 0.01 0.08 -0.04 3.93 3.89 2kfqA4 LYS 20 H -0.04 0.31 0.19 -0.55 8.42 8.32 2kfqA4 LYS 20 HA 0.02 0.07 0.52 -0.75 4.32 4.18 2kfqA4 LYS 20 HB2 0.04 0.25 0.32 -0.04 1.87 2.44 2kfqA4 LYS 20 HB3 0.06 -0.02 0.22 -0.04 1.79 2.01 2kfqA4 LYS 20 HG2 -0.03 -0.06 0.19 -0.04 1.46 1.52 2kfqA4 LYS 20 HG3 0.03 -0.01 0.11 -0.04 1.46 1.54 2kfqA4 LYS 20 HD2 0.02 0.10 0.03 -0.04 1.69 1.81 2kfqA4 LYS 20 HD3 -0.02 -0.10 -0.10 -0.04 1.68 1.42 2kfqA4 LYS 20 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 2kfqA4 LYS 20 HE3 0.04 0.02 0.05 -0.04 2.99 3.05 2kfqA4 HIS 21 H -0.06 0.30 -0.32 -0.55 8.41 7.78 2kfqA4 HIS 21 HA 0.04 0.20 0.39 -0.75 4.63 4.51 2kfqA4 HIS 21 HB2 0.02 0.10 0.06 -0.04 3.26 3.41 2kfqA4 HIS 21 HB3 0.01 0.01 -0.62 -0.04 3.20 2.56 2kfqA4 HIS 21 HD2 -0.01 -0.01 -0.50 -0.04 6.97 6.40 2kfqA4 HIS 21 HE1 -0.01 -0.02 -0.11 -0.04 7.75 7.57 2kfqA4 ILE 22 H -0.48 0.09 -0.13 -0.55 8.25 7.18 2kfqA4 ILE 22 HA -0.05 0.23 0.78 -0.75 4.18 4.38 2kfqA4 ILE 22 HB -0.23 0.02 -0.01 -0.04 1.89 1.63 2kfqA4 ILE 22 HG12 -0.10 -0.04 0.07 -0.04 1.49 1.38 2kfqA4 ILE 22 HG13 -0.11 -0.00 -0.01 -0.04 1.21 1.04 2kfqA4 ILE 22 HG23 -0.94 0.03 -0.27 -0.04 0.93 -0.29 2kfqA4 ILE 22 HD13 -0.14 0.01 -0.21 -0.04 0.88 0.49 2kfqA4 LYS 23 H -0.13 0.34 0.16 -0.55 8.42 8.23 2kfqA4 LYS 23 HA -0.10 0.13 0.61 -0.75 4.32 4.20 2kfqA4 LYS 23 HB2 -0.07 0.10 0.09 -0.04 1.87 1.95 2kfqA4 LYS 23 HB3 -0.07 -0.05 0.17 -0.04 1.79 1.80 2kfqA4 LYS 23 HG2 -0.13 -0.05 0.17 -0.04 1.46 1.41 2kfqA4 LYS 23 HG3 -0.08 -0.09 0.10 -0.04 1.46 1.34 2kfqA4 LYS 23 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.62 2kfqA4 LYS 23 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.57 2kfqA4 LYS 23 HE2 -0.09 0.04 0.09 -0.04 2.99 3.00 2kfqA4 LYS 23 HE3 -0.06 -0.04 0.04 -0.04 2.99 2.89 2kfqA4 THR 24 H -0.08 0.12 -0.98 -0.55 8.28 6.79 2kfqA4 THR 24 HA -0.30 0.02 0.28 -0.75 4.39 3.63 2kfqA4 THR 24 HB -0.31 0.31 -0.18 -0.04 4.32 4.10 2kfqA4 THR 24 HG23 0.18 -0.03 -0.28 -0.04 1.22 1.04 2kfqA4 ALA 25 H -0.16 0.16 -0.04 -0.55 8.40 7.82 2kfqA4 ALA 25 HA 0.07 0.27 0.76 -0.75 4.34 4.69 2kfqA4 ALA 25 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2kfqA4 PHE 26 H 0.41 0.51 -0.10 -0.55 8.34 8.61 2kfqA4 PHE 26 HA 0.01 0.13 0.40 -0.75 4.62 4.41 2kfqA4 PHE 26 HB2 0.01 -0.03 0.08 -0.04 3.15 3.16 2kfqA4 PHE 26 HB3 0.01 0.14 -0.43 -0.04 3.06 2.73 2kfqA4 PHE 26 HD2 0.01 0.12 -0.28 -0.04 7.28 7.09 2kfqA4 PHE 26 HE2 0.01 0.05 -0.20 -0.04 7.38 7.20 2kfqA4 PHE 26 HZ 0.01 0.10 -0.14 -0.04 7.32 7.24 2kfqA4 ILE 27 H -0.21 0.23 0.02 -0.55 8.25 7.74 2kfqA4 ILE 27 HA -0.21 0.14 0.89 -0.75 4.18 4.24 2kfqA4 ILE 27 HB -0.05 0.10 -0.06 -0.04 1.89 1.84 2kfqA4 ILE 27 HG12 -0.10 -0.00 -0.01 -0.04 1.49 1.34 2kfqA4 ILE 27 HG13 -0.15 -0.00 -0.25 -0.04 1.21 0.77 2kfqA4 ILE 27 HG23 -0.06 -0.01 0.06 -0.04 0.93 0.88 2kfqA4 ILE 27 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 2kfqA4 VAL 28 H -0.65 -0.15 0.03 -0.55 8.24 6.92 2kfqA4 VAL 28 HA -0.30 0.15 0.47 -0.75 4.13 3.71 2kfqA4 VAL 28 HB -1.65 -0.11 -0.23 -0.04 2.12 0.09 2kfqA4 VAL 28 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2kfqA4 VAL 28 HG23 -0.27 0.01 0.08 -0.04 0.95 0.73 2kfqA4 VAL 29 H -0.28 0.03 0.08 -0.55 8.24 7.51 2kfqA4 VAL 29 HA 0.04 0.21 0.67 -0.75 4.13 4.30 2kfqA4 VAL 29 HB 0.37 0.00 -0.05 -0.04 2.12 2.40 2kfqA4 VAL 29 HG13 0.10 0.01 0.12 -0.04 0.97 1.15 2kfqA4 VAL 29 HG23 0.07 0.00 -0.23 -0.04 0.95 0.75 2kfqA4 ALA 30 H 0.10 -0.17 0.00 -0.55 8.40 7.78 2kfqA4 ALA 30 HA 0.20 0.13 0.46 -0.75 4.34 4.38 2kfqA4 ALA 30 HB3 0.32 0.02 0.11 -0.04 1.41 1.81 2kfqA4 LEU 31 H 0.08 0.15 -0.80 -0.55 8.37 7.25 2kfqA4 LEU 31 HA 0.04 -0.05 0.34 -0.75 4.35 3.92 2kfqA4 LEU 31 HB2 0.04 0.00 -0.01 -0.04 1.64 1.63 2kfqA4 LEU 31 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2kfqA4 LEU 31 HG 0.06 0.04 0.13 -0.04 1.64 1.84 2kfqA4 LEU 31 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2kfqA4 LEU 31 HD23 0.05 -0.03 0.02 -0.04 0.89 0.89 2kfqA4 GLY 32 H 0.04 0.04 0.18 -0.55 8.43 8.14 2kfqA4 GLY 32 HA2 0.04 -0.04 0.19 -0.51 4.01 3.68 2kfqA4 GLY 32 HA3 0.07 0.30 0.73 -0.51 4.01 4.59