============================================================================= 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 -4.607 -7.536 -10.131 -99.200 -91.000 PHE 3 1.000 -7.119 -8.131 -16.968 -99.200 -91.000 PHE 12 1.000 -1.685 -2.649 -1.505 -99.200 -91.000 HIS 21 0.900 2.672 6.070 7.170 -99.200 -91.000 PHE 26 1.000 12.676 1.620 6.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA9 TYR 1 HA -0.00 -0.14 0.14 -0.75 4.56 3.81 2kfqA9 TYR 1 HB2 -0.05 -0.10 -0.06 -0.04 3.06 2.81 2kfqA9 TYR 1 HB3 -0.04 -0.01 0.03 -0.04 2.98 2.92 2kfqA9 TYR 1 HD2 -0.04 -0.04 -0.27 -0.04 7.15 6.75 2kfqA9 TYR 1 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.61 2kfqA9 ALA 2 H -0.24 0.02 0.06 -0.55 8.40 7.69 2kfqA9 ALA 2 HA 0.01 0.18 0.68 -0.75 4.34 4.45 2kfqA9 ALA 2 HB3 0.08 -0.00 0.05 -0.04 1.41 1.50 2kfqA9 PHE 3 H -0.32 0.03 0.00 -0.55 8.34 7.50 2kfqA9 PHE 3 HA -0.25 0.21 0.53 -0.75 4.62 4.36 2kfqA9 PHE 3 HB2 -0.07 -0.03 0.15 -0.04 3.15 3.16 2kfqA9 PHE 3 HB3 -0.11 0.09 -0.26 -0.04 3.06 2.74 2kfqA9 PHE 3 HD2 -0.12 -0.11 -0.01 -0.04 7.28 7.00 2kfqA9 PHE 3 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.25 2kfqA9 PHE 3 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 2kfqA9 ALA 4 H 0.00 0.17 0.08 -0.55 8.40 8.10 2kfqA9 ALA 4 HA -0.22 0.16 0.70 -0.75 4.34 4.23 2kfqA9 ALA 4 HB3 -0.02 0.01 0.13 -0.04 1.41 1.50 2kfqA9 CYS 5 H -0.49 0.35 0.07 -0.55 8.50 7.88 2kfqA9 CYS 5 HA -0.30 0.04 0.42 -0.75 4.58 3.99 2kfqA9 CYS 5 HB2 -1.77 -0.13 -0.45 -0.04 2.97 0.59 2kfqA9 CYS 5 HB3 -0.30 -0.03 -0.06 -0.04 2.97 2.55 2kfqA9 PRO 6 HA -0.08 0.17 0.52 -0.51 4.44 4.54 2kfqA9 PRO 6 HB2 -0.04 0.03 0.10 -0.04 2.28 2.33 2kfqA9 PRO 6 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 2kfqA9 PRO 6 HG2 -0.42 -0.02 0.06 -0.04 2.03 1.61 2kfqA9 PRO 6 HG3 -0.15 0.01 0.08 -0.04 2.03 1.92 2kfqA9 PRO 6 HD2 -0.74 0.32 -0.01 -0.04 3.68 3.20 2kfqA9 PRO 6 HD3 -0.64 0.11 -0.01 -0.04 3.65 3.07 2kfqA9 ALA 7 H 0.02 0.28 0.12 -0.55 8.40 8.27 2kfqA9 ALA 7 HA 0.10 -0.01 0.37 -0.75 4.34 4.05 2kfqA9 ALA 7 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 2kfqA9 CYS 8 H 0.03 0.10 0.10 -0.55 8.50 8.19 2kfqA9 CYS 8 HA 0.12 -0.04 0.44 -0.75 4.58 4.35 2kfqA9 CYS 8 HB2 0.06 0.19 -0.06 -0.04 2.97 3.12 2kfqA9 CYS 8 HB3 0.08 0.02 0.16 -0.04 2.97 3.19 2kfqA9 PRO 9 HA 0.07 0.25 0.46 -0.51 4.44 4.71 2kfqA9 PRO 9 HB2 0.09 -0.14 0.14 -0.04 2.28 2.33 2kfqA9 PRO 9 HB3 0.08 0.32 0.10 -0.04 2.02 2.49 2kfqA9 PRO 9 HG2 0.16 -0.23 0.09 -0.04 2.03 2.01 2kfqA9 PRO 9 HG3 -0.01 0.19 0.07 -0.04 2.03 2.23 2kfqA9 PRO 9 HD2 0.22 -0.02 0.19 -0.04 3.68 4.03 2kfqA9 PRO 9 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 2kfqA9 LYS 10 H 0.07 0.24 0.06 -0.55 8.42 8.23 2kfqA9 LYS 10 HA 0.06 0.22 0.93 -0.75 4.32 4.77 2kfqA9 LYS 10 HB2 0.04 0.06 0.01 -0.04 1.87 1.93 2kfqA9 LYS 10 HB3 0.04 0.02 0.21 -0.04 1.79 2.02 2kfqA9 LYS 10 HG2 0.03 0.01 0.09 -0.04 1.46 1.54 2kfqA9 LYS 10 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2kfqA9 LYS 10 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 2kfqA9 LYS 10 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2kfqA9 LYS 10 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2kfqA9 LYS 10 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 2kfqA9 ARG 11 H 0.10 -0.07 -0.21 -0.55 8.46 7.73 2kfqA9 ARG 11 HA 0.04 0.14 0.38 -0.75 4.34 4.16 2kfqA9 ARG 11 HB2 0.05 0.28 -0.09 -0.04 1.90 2.10 2kfqA9 ARG 11 HB3 0.09 -0.04 -0.10 -0.04 1.80 1.71 2kfqA9 ARG 11 HG2 0.04 -0.09 0.04 -0.04 1.67 1.63 2kfqA9 ARG 11 HG3 0.04 0.07 0.09 -0.04 1.67 1.82 2kfqA9 ARG 11 HD2 0.04 0.03 -0.02 -0.04 3.22 3.22 2kfqA9 ARG 11 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 2kfqA9 PHE 12 H 0.21 0.12 0.05 -0.55 8.34 8.16 2kfqA9 PHE 12 HA 0.01 0.17 0.48 -0.75 4.62 4.52 2kfqA9 PHE 12 HB2 0.00 0.09 0.10 -0.04 3.15 3.30 2kfqA9 PHE 12 HB3 0.01 -0.03 0.13 -0.04 3.06 3.12 2kfqA9 PHE 12 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 2kfqA9 PHE 12 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.33 2kfqA9 PHE 12 HZ -0.01 0.06 -0.03 -0.04 7.32 7.29 2kfqA9 MET 13 H 0.14 0.10 -0.10 -0.55 8.47 8.07 2kfqA9 MET 13 HA -0.09 0.10 0.28 -0.75 4.52 4.05 2kfqA9 MET 13 HB2 0.01 0.07 -0.04 -0.04 2.15 2.15 2kfqA9 MET 13 HB3 0.06 0.09 0.08 -0.04 2.03 2.22 2kfqA9 MET 13 HG2 0.08 0.17 0.01 -0.04 2.63 2.84 2kfqA9 MET 13 HG3 0.03 -0.24 -0.17 -0.04 2.56 2.15 2kfqA9 MET 13 HE3 0.04 0.09 0.08 -0.04 2.10 2.27 2kfqA9 ARG 14 H -0.03 0.07 -0.85 -0.55 8.46 7.10 2kfqA9 ARG 14 HA -0.04 0.19 0.62 -0.75 4.34 4.36 2kfqA9 ARG 14 HB2 -0.01 0.13 0.04 -0.04 1.90 2.02 2kfqA9 ARG 14 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 2kfqA9 ARG 14 HG2 0.00 0.06 -0.07 -0.04 1.67 1.63 2kfqA9 ARG 14 HG3 -0.00 -0.07 -0.20 -0.04 1.67 1.35 2kfqA9 ARG 14 HD2 0.02 -0.23 -0.18 -0.04 3.22 2.79 2kfqA9 ARG 14 HD3 0.02 0.10 -0.02 -0.04 3.22 3.27 2kfqA9 SER 15 H -0.08 0.38 0.10 -0.55 8.46 8.31 2kfqA9 SER 15 HA -0.07 0.09 0.34 -0.75 4.49 4.09 2kfqA9 SER 15 HB2 -0.06 -0.03 0.15 -0.04 3.95 3.97 2kfqA9 SER 15 HB3 -0.04 -0.00 0.10 -0.04 3.93 3.94 2kfqA9 ASP 16 H -0.30 0.22 -0.80 -0.55 8.40 6.96 2kfqA9 ASP 16 HA -0.25 0.15 0.91 -0.75 4.63 4.68 2kfqA9 ASP 16 HB2 -0.93 0.17 -0.08 -0.04 2.71 1.83 2kfqA9 ASP 16 HB3 -0.35 -0.01 -0.09 -0.04 2.70 2.21 2kfqA9 ALA 17 H -0.12 0.15 -0.34 -0.55 8.40 7.54 2kfqA9 ALA 17 HA 0.03 0.07 0.62 -0.75 4.34 4.31 2kfqA9 ALA 17 HB3 -0.01 -0.02 0.28 -0.04 1.41 1.61 2kfqA9 LEU 18 H -0.07 -0.05 -0.95 -0.55 8.37 6.75 2kfqA9 LEU 18 HA -0.19 0.06 0.36 -0.75 4.35 3.83 2kfqA9 LEU 18 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 2kfqA9 LEU 18 HB3 -0.01 0.12 -0.38 -0.04 1.64 1.32 2kfqA9 LEU 18 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 2kfqA9 LEU 18 HD13 -0.08 -0.06 -0.35 -0.04 0.93 0.40 2kfqA9 LEU 18 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.83 2kfqA9 SER 19 H -0.11 0.12 -0.08 -0.55 8.46 7.85 2kfqA9 SER 19 HA -0.13 0.19 0.87 -0.75 4.49 4.67 2kfqA9 SER 19 HB2 -0.09 0.12 0.14 -0.04 3.95 4.08 2kfqA9 SER 19 HB3 -0.06 0.01 0.03 -0.04 3.93 3.87 2kfqA9 LYS 20 H -0.05 0.33 0.19 -0.55 8.42 8.34 2kfqA9 LYS 20 HA 0.03 0.23 0.68 -0.75 4.32 4.51 2kfqA9 LYS 20 HB2 -0.00 0.07 0.21 -0.04 1.87 2.10 2kfqA9 LYS 20 HB3 0.06 -0.03 0.06 -0.04 1.79 1.83 2kfqA9 LYS 20 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 2kfqA9 LYS 20 HG3 0.06 0.38 0.19 -0.04 1.46 2.04 2kfqA9 LYS 20 HD2 -0.01 -0.17 -0.36 -0.04 1.69 1.11 2kfqA9 LYS 20 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2kfqA9 LYS 20 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.95 2kfqA9 LYS 20 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 2kfqA9 HIS 21 H -0.07 0.03 -0.75 -0.55 8.41 7.08 2kfqA9 HIS 21 HA 0.05 0.23 0.55 -0.75 4.63 4.71 2kfqA9 HIS 21 HB2 0.02 0.08 0.17 -0.04 3.26 3.50 2kfqA9 HIS 21 HB3 0.00 0.00 -0.47 -0.04 3.20 2.69 2kfqA9 HIS 21 HD2 -0.00 0.01 -0.50 -0.04 6.97 6.43 2kfqA9 HIS 21 HE1 -0.02 0.15 -0.04 -0.04 7.75 7.79 2kfqA9 ILE 22 H -0.53 -0.02 -0.18 -0.55 8.25 6.97 2kfqA9 ILE 22 HA -0.15 0.19 0.56 -0.75 4.18 4.02 2kfqA9 ILE 22 HB -0.19 0.04 0.02 -0.04 1.89 1.72 2kfqA9 ILE 22 HG12 -0.27 -0.16 -0.58 -0.04 1.49 0.43 2kfqA9 ILE 22 HG13 -0.16 0.04 -0.24 -0.04 1.21 0.80 2kfqA9 ILE 22 HG23 -1.00 -0.01 -0.10 -0.04 0.93 -0.22 2kfqA9 ILE 22 HD13 -0.12 -0.02 0.04 -0.04 0.88 0.73 2kfqA9 LYS 23 H -0.14 0.18 -0.00 -0.55 8.42 7.91 2kfqA9 LYS 23 HA -0.09 0.15 0.61 -0.75 4.32 4.23 2kfqA9 LYS 23 HB2 -0.07 0.30 0.21 -0.04 1.87 2.27 2kfqA9 LYS 23 HB3 -0.06 -0.03 0.19 -0.04 1.79 1.85 2kfqA9 LYS 23 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.33 2kfqA9 LYS 23 HG3 -0.06 -0.00 0.09 -0.04 1.46 1.44 2kfqA9 LYS 23 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2kfqA9 LYS 23 HD3 -0.06 0.01 0.07 -0.04 1.68 1.66 2kfqA9 LYS 23 HE2 -0.08 0.16 -0.23 -0.04 2.99 2.80 2kfqA9 LYS 23 HE3 -0.08 -0.02 -0.14 -0.04 2.99 2.71 2kfqA9 THR 24 H -0.09 0.14 -1.17 -0.55 8.28 6.62 2kfqA9 THR 24 HA -0.32 0.02 0.27 -0.75 4.39 3.61 2kfqA9 THR 24 HB -0.25 0.32 -0.24 -0.04 4.32 4.10 2kfqA9 THR 24 HG23 0.19 -0.05 -0.30 -0.04 1.22 1.02 2kfqA9 ALA 25 H -0.19 0.16 -0.03 -0.55 8.40 7.80 2kfqA9 ALA 25 HA 0.08 0.27 0.88 -0.75 4.34 4.82 2kfqA9 ALA 25 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 2kfqA9 PHE 26 H 0.42 0.43 -0.07 -0.55 8.34 8.56 2kfqA9 PHE 26 HA 0.01 0.13 0.39 -0.75 4.62 4.40 2kfqA9 PHE 26 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 2kfqA9 PHE 26 HB3 0.01 0.17 -0.37 -0.04 3.06 2.83 2kfqA9 PHE 26 HD2 0.01 0.09 -0.26 -0.04 7.28 7.08 2kfqA9 PHE 26 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 2kfqA9 PHE 26 HZ 0.01 0.11 -0.12 -0.04 7.32 7.27 2kfqA9 ILE 27 H -0.17 0.24 0.03 -0.55 8.25 7.79 2kfqA9 ILE 27 HA -0.19 0.13 0.91 -0.75 4.18 4.28 2kfqA9 ILE 27 HB -0.10 0.04 0.02 -0.04 1.89 1.80 2kfqA9 ILE 27 HG12 -0.05 0.02 0.04 -0.04 1.49 1.46 2kfqA9 ILE 27 HG13 -0.14 -0.04 0.23 -0.04 1.21 1.22 2kfqA9 ILE 27 HG23 -0.01 0.06 -0.20 -0.04 0.93 0.74 2kfqA9 ILE 27 HD13 -0.09 0.01 0.03 -0.04 0.88 0.80 2kfqA9 VAL 28 H -0.59 -0.13 0.02 -0.55 8.24 6.99 2kfqA9 VAL 28 HA -0.30 0.14 0.48 -0.75 4.13 3.70 2kfqA9 VAL 28 HB -1.82 -0.12 -0.23 -0.04 2.12 -0.09 2kfqA9 VAL 28 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2kfqA9 VAL 28 HG23 -0.29 0.01 0.08 -0.04 0.95 0.71 2kfqA9 VAL 29 H -0.26 0.00 0.09 -0.55 8.24 7.52 2kfqA9 VAL 29 HA 0.04 0.25 0.82 -0.75 4.13 4.49 2kfqA9 VAL 29 HB 0.40 -0.03 -0.03 -0.04 2.12 2.42 2kfqA9 VAL 29 HG13 0.10 0.00 0.09 -0.04 0.97 1.13 2kfqA9 VAL 29 HG23 0.10 0.07 -0.14 -0.04 0.95 0.93 2kfqA9 ALA 30 H 0.07 -0.32 0.04 -0.55 8.40 7.64 2kfqA9 ALA 30 HA 0.16 0.05 0.62 -0.75 4.34 4.41 2kfqA9 ALA 30 HB3 0.26 -0.01 0.15 -0.04 1.41 1.77 2kfqA9 LEU 31 H 0.10 0.33 0.43 -0.55 8.37 8.69 2kfqA9 LEU 31 HA 0.03 0.12 0.76 -0.75 4.35 4.50 2kfqA9 LEU 31 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 2kfqA9 LEU 31 HB3 0.04 0.05 -0.10 -0.04 1.64 1.59 2kfqA9 LEU 31 HG 0.01 -0.02 -0.18 -0.04 1.64 1.41 2kfqA9 LEU 31 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 2kfqA9 LEU 31 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.82 2kfqA9 GLY 32 H 0.01 0.16 0.07 -0.55 8.43 8.12 2kfqA9 GLY 32 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2kfqA9 GLY 32 HA3 -0.01 0.22 0.57 -0.51 4.01 4.27