============================================================================= 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 -0.921 -10.305 -10.209 -99.200 -91.000 PHE 3 1.000 -1.938 -6.739 -5.620 -99.200 -91.000 PHE 12 1.000 -3.825 -2.925 -2.114 -99.200 -91.000 HIS 21 0.900 3.110 5.477 6.303 -99.200 -91.000 PHE 26 1.000 12.632 0.447 4.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA8 TYR 1 HA 0.04 -0.11 0.24 -0.75 4.56 3.98 2kfqA8 TYR 1 HB2 0.02 0.03 0.08 -0.04 3.06 3.15 2kfqA8 TYR 1 HB3 0.03 0.03 0.12 -0.04 2.98 3.12 2kfqA8 TYR 1 HD2 0.04 0.05 0.02 -0.04 7.15 7.22 2kfqA8 TYR 1 HE2 0.04 0.06 -0.00 -0.04 6.85 6.90 2kfqA8 ALA 2 H -0.13 0.13 0.05 -0.55 8.40 7.89 2kfqA8 ALA 2 HA -0.21 0.17 0.81 -0.75 4.34 4.35 2kfqA8 ALA 2 HB3 -0.08 0.02 0.02 -0.04 1.41 1.34 2kfqA8 PHE 3 H -0.88 0.11 -0.05 -0.55 8.34 6.98 2kfqA8 PHE 3 HA -0.22 0.07 0.40 -0.75 4.62 4.11 2kfqA8 PHE 3 HB2 -0.17 0.03 0.11 -0.04 3.15 3.08 2kfqA8 PHE 3 HB3 -1.06 -0.05 0.13 -0.04 3.06 2.04 2kfqA8 PHE 3 HD2 -0.05 -0.05 -0.05 -0.04 7.28 7.08 2kfqA8 PHE 3 HE2 0.12 0.02 -0.08 -0.04 7.38 7.39 2kfqA8 PHE 3 HZ 0.22 0.00 -0.07 -0.04 7.32 7.43 2kfqA8 ALA 4 H -0.28 -0.02 -0.06 -0.55 8.40 7.50 2kfqA8 ALA 4 HA -0.57 0.39 0.47 -0.75 4.34 3.87 2kfqA8 ALA 4 HB3 -1.37 -0.01 -0.11 -0.04 1.41 -0.11 2kfqA8 CYS 5 H -0.23 -0.05 -0.10 -0.55 8.50 7.57 2kfqA8 CYS 5 HA -0.00 0.07 0.38 -0.75 4.58 4.28 2kfqA8 CYS 5 HB2 -0.10 -0.04 0.11 -0.04 2.97 2.90 2kfqA8 CYS 5 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.94 2kfqA8 PRO 6 HA -0.05 0.11 0.51 -0.51 4.44 4.50 2kfqA8 PRO 6 HB2 -0.07 -0.02 0.10 -0.04 2.28 2.24 2kfqA8 PRO 6 HB3 -0.06 0.02 0.07 -0.04 2.02 2.02 2kfqA8 PRO 6 HG2 -0.12 0.06 0.05 -0.04 2.03 1.97 2kfqA8 PRO 6 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 2kfqA8 PRO 6 HD2 -0.20 0.07 -0.17 -0.04 3.68 3.34 2kfqA8 PRO 6 HD3 -0.12 0.06 0.12 -0.04 3.65 3.66 2kfqA8 ALA 7 H -0.13 0.09 0.02 -0.55 8.40 7.83 2kfqA8 ALA 7 HA -0.10 0.26 0.83 -0.75 4.34 4.57 2kfqA8 ALA 7 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.32 2kfqA8 CYS 8 H -0.11 0.22 0.21 -0.55 8.50 8.28 2kfqA8 CYS 8 HA -0.30 0.26 0.92 -0.75 4.58 4.71 2kfqA8 CYS 8 HB2 -0.17 0.01 -0.06 -0.04 2.97 2.71 2kfqA8 CYS 8 HB3 -0.07 -0.07 0.02 -0.04 2.97 2.81 2kfqA8 PRO 9 HA -0.03 0.23 0.54 -0.51 4.44 4.67 2kfqA8 PRO 9 HB2 0.03 -0.21 0.26 -0.04 2.28 2.32 2kfqA8 PRO 9 HB3 -0.01 0.17 0.17 -0.04 2.02 2.31 2kfqA8 PRO 9 HG2 0.12 -0.21 0.15 -0.04 2.03 2.05 2kfqA8 PRO 9 HG3 -0.01 0.20 0.14 -0.04 2.03 2.32 2kfqA8 PRO 9 HD2 -0.06 0.01 0.23 -0.04 3.68 3.82 2kfqA8 PRO 9 HD3 -0.23 0.34 0.28 -0.04 3.65 3.99 2kfqA8 LYS 10 H 0.01 0.20 0.17 -0.55 8.42 8.26 2kfqA8 LYS 10 HA 0.02 0.25 0.83 -0.75 4.32 4.67 2kfqA8 LYS 10 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 2kfqA8 LYS 10 HB3 0.00 0.06 0.05 -0.04 1.79 1.87 2kfqA8 LYS 10 HG2 0.01 0.00 0.07 -0.04 1.46 1.49 2kfqA8 LYS 10 HG3 0.01 -0.02 -0.11 -0.04 1.46 1.30 2kfqA8 LYS 10 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2kfqA8 LYS 10 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2kfqA8 LYS 10 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2kfqA8 LYS 10 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2kfqA8 ARG 11 H 0.06 -0.10 -0.15 -0.55 8.46 7.72 2kfqA8 ARG 11 HA 0.03 0.33 1.00 -0.75 4.34 4.94 2kfqA8 ARG 11 HB2 0.06 0.00 0.05 -0.04 1.90 1.97 2kfqA8 ARG 11 HB3 0.02 0.07 0.05 -0.04 1.80 1.90 2kfqA8 ARG 11 HG2 0.02 0.08 -0.02 -0.04 1.67 1.71 2kfqA8 ARG 11 HG3 0.02 0.11 -0.25 -0.04 1.67 1.51 2kfqA8 ARG 11 HD2 0.02 0.11 -0.01 -0.04 3.22 3.29 2kfqA8 ARG 11 HD3 0.03 -0.38 0.03 -0.04 3.22 2.85 2kfqA8 PHE 12 H 0.18 -0.01 0.00 -0.55 8.34 7.96 2kfqA8 PHE 12 HA 0.00 0.13 0.48 -0.75 4.62 4.47 2kfqA8 PHE 12 HB2 -0.05 -0.00 0.15 -0.04 3.15 3.21 2kfqA8 PHE 12 HB3 -0.05 0.07 0.04 -0.04 3.06 3.07 2kfqA8 PHE 12 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.06 2kfqA8 PHE 12 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 2kfqA8 PHE 12 HZ 0.34 0.02 -0.06 -0.04 7.32 7.58 2kfqA8 MET 13 H 0.15 0.18 -0.24 -0.55 8.47 8.01 2kfqA8 MET 13 HA 0.14 0.10 0.23 -0.75 4.52 4.23 2kfqA8 MET 13 HB2 0.05 0.05 -0.06 -0.04 2.15 2.15 2kfqA8 MET 13 HB3 0.06 0.09 0.04 -0.04 2.03 2.18 2kfqA8 MET 13 HG2 0.05 0.16 -0.05 -0.04 2.63 2.76 2kfqA8 MET 13 HG3 0.05 -0.14 -0.45 -0.04 2.56 1.98 2kfqA8 MET 13 HE3 0.02 0.03 -0.09 -0.04 2.10 2.02 2kfqA8 ARG 14 H 0.02 0.09 -1.09 -0.55 8.46 6.93 2kfqA8 ARG 14 HA 0.02 0.20 0.71 -0.75 4.34 4.50 2kfqA8 ARG 14 HB2 -0.01 0.13 0.05 -0.04 1.90 2.03 2kfqA8 ARG 14 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.74 2kfqA8 ARG 14 HG2 0.01 0.03 -0.07 -0.04 1.67 1.60 2kfqA8 ARG 14 HG3 0.02 -0.16 -0.26 -0.04 1.67 1.23 2kfqA8 ARG 14 HD2 0.02 0.07 0.12 -0.04 3.22 3.38 2kfqA8 ARG 14 HD3 0.00 -0.01 0.05 -0.04 3.22 3.22 2kfqA8 SER 15 H -0.09 0.33 0.12 -0.55 8.46 8.27 2kfqA8 SER 15 HA -0.10 0.08 0.31 -0.75 4.49 4.02 2kfqA8 SER 15 HB2 -0.43 -0.01 0.15 -0.04 3.95 3.62 2kfqA8 SER 15 HB3 -0.27 -0.01 0.08 -0.04 3.93 3.69 2kfqA8 ASP 16 H -0.08 0.27 -0.82 -0.55 8.40 7.21 2kfqA8 ASP 16 HA -0.06 0.10 0.87 -0.75 4.63 4.79 2kfqA8 ASP 16 HB2 0.07 0.15 -0.10 -0.04 2.71 2.80 2kfqA8 ASP 16 HB3 0.10 0.03 -0.11 -0.04 2.70 2.68 2kfqA8 ALA 17 H 0.01 0.19 -0.36 -0.55 8.40 7.70 2kfqA8 ALA 17 HA 0.13 0.06 0.63 -0.75 4.34 4.41 2kfqA8 ALA 17 HB3 0.05 0.02 0.27 -0.04 1.41 1.71 2kfqA8 LEU 18 H 0.01 -0.05 -0.98 -0.55 8.37 6.81 2kfqA8 LEU 18 HA -0.16 0.02 0.29 -0.75 4.35 3.75 2kfqA8 LEU 18 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.69 2kfqA8 LEU 18 HB3 0.01 0.19 -0.36 -0.04 1.64 1.44 2kfqA8 LEU 18 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 2kfqA8 LEU 18 HD13 -0.06 -0.05 -0.36 -0.04 0.93 0.42 2kfqA8 LEU 18 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.85 2kfqA8 SER 19 H -0.04 0.15 -0.09 -0.55 8.46 7.93 2kfqA8 SER 19 HA -0.10 0.21 0.85 -0.75 4.49 4.70 2kfqA8 SER 19 HB2 -0.06 0.13 0.20 -0.04 3.95 4.18 2kfqA8 SER 19 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.92 2kfqA8 LYS 20 H 0.03 0.30 0.22 -0.55 8.42 8.41 2kfqA8 LYS 20 HA 0.06 0.16 0.59 -0.75 4.32 4.38 2kfqA8 LYS 20 HB2 0.09 0.02 0.28 -0.04 1.87 2.22 2kfqA8 LYS 20 HB3 0.11 0.20 0.32 -0.04 1.79 2.39 2kfqA8 LYS 20 HG2 0.11 0.03 0.08 -0.04 1.46 1.64 2kfqA8 LYS 20 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 2kfqA8 LYS 20 HD2 0.03 -0.19 0.08 -0.04 1.69 1.57 2kfqA8 LYS 20 HD3 0.08 0.02 0.06 -0.04 1.68 1.80 2kfqA8 LYS 20 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2kfqA8 LYS 20 HE3 0.07 0.02 -0.01 -0.04 2.99 3.04 2kfqA8 HIS 21 H -0.02 0.24 -0.52 -0.55 8.41 7.56 2kfqA8 HIS 21 HA 0.09 0.08 0.53 -0.75 4.63 4.57 2kfqA8 HIS 21 HB2 0.05 -0.14 0.25 -0.04 3.26 3.39 2kfqA8 HIS 21 HB3 0.04 0.09 -0.41 -0.04 3.20 2.88 2kfqA8 HIS 21 HD2 0.03 0.04 -0.37 -0.04 6.97 6.62 2kfqA8 HIS 21 HE1 0.01 0.16 -0.09 -0.04 7.75 7.78 2kfqA8 ILE 22 H -0.39 0.00 -0.09 -0.55 8.25 7.23 2kfqA8 ILE 22 HA -0.15 0.23 0.73 -0.75 4.18 4.23 2kfqA8 ILE 22 HB -0.19 0.04 0.04 -0.04 1.89 1.75 2kfqA8 ILE 22 HG12 -0.24 0.15 -0.29 -0.04 1.49 1.08 2kfqA8 ILE 22 HG13 -0.24 -0.20 -0.27 -0.04 1.21 0.46 2kfqA8 ILE 22 HG23 -0.94 -0.00 -0.11 -0.04 0.93 -0.17 2kfqA8 ILE 22 HD13 -0.10 0.01 -0.24 -0.04 0.88 0.51 2kfqA8 LYS 23 H -0.10 0.27 0.10 -0.55 8.42 8.14 2kfqA8 LYS 23 HA -0.08 0.17 0.67 -0.75 4.32 4.32 2kfqA8 LYS 23 HB2 -0.05 0.20 0.19 -0.04 1.87 2.17 2kfqA8 LYS 23 HB3 -0.06 -0.02 0.20 -0.04 1.79 1.87 2kfqA8 LYS 23 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.32 2kfqA8 LYS 23 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.43 2kfqA8 LYS 23 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 2kfqA8 LYS 23 HD3 -0.07 0.04 -0.11 -0.04 1.68 1.50 2kfqA8 LYS 23 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 2kfqA8 LYS 23 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 2kfqA8 THR 24 H -0.07 0.19 -1.10 -0.55 8.28 6.75 2kfqA8 THR 24 HA -0.30 0.02 0.29 -0.75 4.39 3.64 2kfqA8 THR 24 HB -0.26 0.31 -0.24 -0.04 4.32 4.09 2kfqA8 THR 24 HG23 0.21 -0.05 -0.32 -0.04 1.22 1.02 2kfqA8 ALA 25 H -0.17 0.17 -0.04 -0.55 8.40 7.82 2kfqA8 ALA 25 HA 0.07 0.24 0.81 -0.75 4.34 4.71 2kfqA8 ALA 25 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2kfqA8 PHE 26 H 0.43 0.45 -0.11 -0.55 8.34 8.55 2kfqA8 PHE 26 HA 0.02 0.13 0.38 -0.75 4.62 4.40 2kfqA8 PHE 26 HB2 0.01 -0.03 0.08 -0.04 3.15 3.18 2kfqA8 PHE 26 HB3 0.01 0.15 -0.40 -0.04 3.06 2.78 2kfqA8 PHE 26 HD2 0.02 0.09 -0.26 -0.04 7.28 7.08 2kfqA8 PHE 26 HE2 0.02 0.05 -0.19 -0.04 7.38 7.22 2kfqA8 PHE 26 HZ 0.02 0.10 -0.14 -0.04 7.32 7.27 2kfqA8 ILE 27 H -0.16 0.23 0.03 -0.55 8.25 7.79 2kfqA8 ILE 27 HA -0.18 0.18 0.94 -0.75 4.18 4.37 2kfqA8 ILE 27 HB -0.09 0.08 0.05 -0.04 1.89 1.89 2kfqA8 ILE 27 HG12 -0.05 0.01 0.05 -0.04 1.49 1.46 2kfqA8 ILE 27 HG13 -0.13 -0.05 0.23 -0.04 1.21 1.22 2kfqA8 ILE 27 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.62 2kfqA8 ILE 27 HD13 -0.09 0.01 0.01 -0.04 0.88 0.77 2kfqA8 VAL 28 H -0.59 -0.10 0.05 -0.55 8.24 7.05 2kfqA8 VAL 28 HA -0.29 0.15 0.50 -0.75 4.13 3.73 2kfqA8 VAL 28 HB -1.78 -0.13 -0.23 -0.04 2.12 -0.06 2kfqA8 VAL 28 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 2kfqA8 VAL 28 HG23 -0.27 0.00 0.08 -0.04 0.95 0.71 2kfqA8 VAL 29 H -0.27 -0.01 0.08 -0.55 8.24 7.50 2kfqA8 VAL 29 HA 0.06 0.26 0.74 -0.75 4.13 4.44 2kfqA8 VAL 29 HB 0.41 -0.04 -0.06 -0.04 2.12 2.39 2kfqA8 VAL 29 HG13 0.13 -0.00 0.08 -0.04 0.97 1.14 2kfqA8 VAL 29 HG23 0.10 0.05 -0.29 -0.04 0.95 0.77 2kfqA8 ALA 30 H 0.09 -0.25 0.07 -0.55 8.40 7.77 2kfqA8 ALA 30 HA 0.22 0.23 0.50 -0.75 4.34 4.54 2kfqA8 ALA 30 HB3 0.30 0.02 0.04 -0.04 1.41 1.73 2kfqA8 LEU 31 H 0.19 0.30 0.55 -0.55 8.37 8.86 2kfqA8 LEU 31 HA 0.06 0.10 0.48 -0.75 4.35 4.24 2kfqA8 LEU 31 HB2 0.06 -0.20 0.19 -0.04 1.64 1.64 2kfqA8 LEU 31 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2kfqA8 LEU 31 HG 0.17 -0.03 -0.05 -0.04 1.64 1.69 2kfqA8 LEU 31 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.95 2kfqA8 LEU 31 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 2kfqA8 GLY 32 H -0.12 0.07 0.02 -0.55 8.43 7.86 2kfqA8 GLY 32 HA2 -0.13 0.03 0.17 -0.51 4.01 3.57 2kfqA8 GLY 32 HA3 -0.02 0.12 0.14 -0.51 4.01 3.73