============================================================================= 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 -6.561 -1.679 -12.089 -99.200 -91.000 PHE 3 1.000 -9.613 -7.455 -14.815 -99.200 -91.000 PHE 12 1.000 -2.843 -5.057 0.779 -99.200 -91.000 HIS 21 0.900 2.379 6.266 5.931 -99.200 -91.000 PHE 26 1.000 12.961 2.297 6.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA7 TYR 1 HA -0.04 -0.17 0.19 -0.75 4.56 3.80 2kfqA7 TYR 1 HB2 -0.03 -0.02 0.02 -0.04 3.06 2.98 2kfqA7 TYR 1 HB3 -0.01 0.05 -0.02 -0.04 2.98 2.96 2kfqA7 TYR 1 HD2 -0.04 -0.01 -0.31 -0.04 7.15 6.75 2kfqA7 TYR 1 HE2 -0.04 0.12 -0.32 -0.04 6.85 6.56 2kfqA7 ALA 2 H -0.96 -0.24 0.09 -0.55 8.40 6.74 2kfqA7 ALA 2 HA -0.11 0.28 0.88 -0.75 4.34 4.64 2kfqA7 ALA 2 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2kfqA7 PHE 3 H -0.66 -0.23 0.20 -0.55 8.34 7.11 2kfqA7 PHE 3 HA -0.20 0.27 0.86 -0.75 4.62 4.80 2kfqA7 PHE 3 HB2 -0.07 0.06 0.02 -0.04 3.15 3.12 2kfqA7 PHE 3 HB3 -0.14 0.05 -0.16 -0.04 3.06 2.77 2kfqA7 PHE 3 HD2 -0.11 0.00 -0.09 -0.04 7.28 7.04 2kfqA7 PHE 3 HE2 -0.05 0.05 -0.07 -0.04 7.38 7.27 2kfqA7 PHE 3 HZ -0.04 0.07 -0.10 -0.04 7.32 7.21 2kfqA7 ALA 4 H -2.04 -0.08 0.14 -0.55 8.40 5.87 2kfqA7 ALA 4 HA -0.19 0.09 0.24 -0.75 4.34 3.73 2kfqA7 ALA 4 HB3 -0.22 0.08 -0.07 -0.04 1.41 1.15 2kfqA7 CYS 5 H -0.70 -0.11 0.14 -0.55 8.50 7.29 2kfqA7 CYS 5 HA -0.30 0.12 0.44 -0.75 4.58 4.08 2kfqA7 CYS 5 HB2 -0.22 -0.15 0.19 -0.04 2.97 2.75 2kfqA7 CYS 5 HB3 -0.09 0.10 -0.00 -0.04 2.97 2.94 2kfqA7 PRO 6 HA -0.04 0.16 0.53 -0.51 4.44 4.59 2kfqA7 PRO 6 HB2 0.01 -0.09 0.12 -0.04 2.28 2.27 2kfqA7 PRO 6 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2kfqA7 PRO 6 HG2 0.15 0.05 0.04 -0.04 2.03 2.23 2kfqA7 PRO 6 HG3 0.10 0.15 0.07 -0.04 2.03 2.31 2kfqA7 PRO 6 HD2 -0.03 -0.05 -0.04 -0.04 3.68 3.52 2kfqA7 PRO 6 HD3 -0.07 0.06 0.17 -0.04 3.65 3.78 2kfqA7 ALA 7 H 0.00 0.11 -0.07 -0.55 8.40 7.89 2kfqA7 ALA 7 HA -0.05 0.09 0.22 -0.75 4.34 3.84 2kfqA7 ALA 7 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.28 2kfqA7 CYS 8 H -0.02 0.10 0.05 -0.55 8.50 8.08 2kfqA7 CYS 8 HA -0.02 0.02 0.37 -0.75 4.58 4.19 2kfqA7 CYS 8 HB2 -0.00 -0.05 0.17 -0.04 2.97 3.05 2kfqA7 CYS 8 HB3 -0.00 0.10 0.10 -0.04 2.97 3.12 2kfqA7 PRO 9 HA 0.00 0.23 0.54 -0.51 4.44 4.70 2kfqA7 PRO 9 HB2 0.05 -0.39 0.31 -0.04 2.28 2.21 2kfqA7 PRO 9 HB3 0.03 0.19 0.22 -0.04 2.02 2.42 2kfqA7 PRO 9 HG2 0.14 -0.31 0.16 -0.04 2.03 1.98 2kfqA7 PRO 9 HG3 -0.02 0.16 0.14 -0.04 2.03 2.27 2kfqA7 PRO 9 HD2 0.09 -0.05 0.17 -0.04 3.68 3.85 2kfqA7 PRO 9 HD3 -0.10 0.26 0.07 -0.04 3.65 3.85 2kfqA7 LYS 10 H 0.02 0.16 0.22 -0.55 8.42 8.26 2kfqA7 LYS 10 HA -0.02 0.26 0.89 -0.75 4.32 4.70 2kfqA7 LYS 10 HB2 -0.02 0.05 0.14 -0.04 1.87 1.99 2kfqA7 LYS 10 HB3 -0.05 0.08 -0.01 -0.04 1.79 1.77 2kfqA7 LYS 10 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 2kfqA7 LYS 10 HG3 0.02 -0.04 -0.13 -0.04 1.46 1.27 2kfqA7 LYS 10 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 2kfqA7 LYS 10 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2kfqA7 LYS 10 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 2kfqA7 LYS 10 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2kfqA7 ARG 11 H 0.06 -0.06 0.11 -0.55 8.46 8.01 2kfqA7 ARG 11 HA 0.03 0.32 0.94 -0.75 4.34 4.87 2kfqA7 ARG 11 HB2 0.07 0.00 0.07 -0.04 1.90 2.00 2kfqA7 ARG 11 HB3 0.04 0.08 0.07 -0.04 1.80 1.94 2kfqA7 ARG 11 HG2 0.03 0.09 0.01 -0.04 1.67 1.76 2kfqA7 ARG 11 HG3 0.03 0.04 -0.19 -0.04 1.67 1.50 2kfqA7 ARG 11 HD2 0.04 0.11 0.04 -0.04 3.22 3.37 2kfqA7 ARG 11 HD3 0.04 -0.36 0.17 -0.04 3.22 3.03 2kfqA7 PHE 12 H 0.19 0.02 0.05 -0.55 8.34 8.04 2kfqA7 PHE 12 HA -0.00 0.15 0.48 -0.75 4.62 4.49 2kfqA7 PHE 12 HB2 -0.00 0.06 0.11 -0.04 3.15 3.27 2kfqA7 PHE 12 HB3 -0.01 0.01 0.08 -0.04 3.06 3.10 2kfqA7 PHE 12 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.14 2kfqA7 PHE 12 HE2 0.00 0.04 -0.06 -0.04 7.38 7.31 2kfqA7 PHE 12 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 2kfqA7 MET 13 H 0.13 0.15 -0.31 -0.55 8.47 7.89 2kfqA7 MET 13 HA -0.02 0.06 0.22 -0.75 4.52 4.03 2kfqA7 MET 13 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.08 2kfqA7 MET 13 HB3 0.04 0.09 0.02 -0.04 2.03 2.14 2kfqA7 MET 13 HG2 0.03 0.17 -0.18 -0.04 2.63 2.61 2kfqA7 MET 13 HG3 0.01 -0.13 -0.52 -0.04 2.56 1.89 2kfqA7 MET 13 HE3 -0.02 -0.00 -0.16 -0.04 2.10 1.88 2kfqA7 ARG 14 H -0.04 0.14 -1.10 -0.55 8.46 6.90 2kfqA7 ARG 14 HA -0.04 0.14 0.50 -0.75 4.34 4.19 2kfqA7 ARG 14 HB2 -0.03 0.13 0.07 -0.04 1.90 2.03 2kfqA7 ARG 14 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.73 2kfqA7 ARG 14 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 2kfqA7 ARG 14 HG3 -0.01 -0.14 -0.19 -0.04 1.67 1.29 2kfqA7 ARG 14 HD2 0.00 -0.02 0.18 -0.04 3.22 3.34 2kfqA7 ARG 14 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 2kfqA7 SER 15 H -0.15 0.28 0.06 -0.55 8.46 8.10 2kfqA7 SER 15 HA -0.11 0.09 0.33 -0.75 4.49 4.05 2kfqA7 SER 15 HB2 -0.31 0.04 0.14 -0.04 3.95 3.78 2kfqA7 SER 15 HB3 -0.16 -0.01 0.09 -0.04 3.93 3.81 2kfqA7 ASP 16 H -0.27 0.16 -0.91 -0.55 8.40 6.83 2kfqA7 ASP 16 HA -0.19 0.14 0.94 -0.75 4.63 4.76 2kfqA7 ASP 16 HB2 -0.41 0.07 -0.08 -0.04 2.71 2.26 2kfqA7 ASP 16 HB3 -0.12 -0.01 -0.04 -0.04 2.70 2.49 2kfqA7 ALA 17 H -0.08 0.21 -0.24 -0.55 8.40 7.74 2kfqA7 ALA 17 HA 0.07 -0.02 0.69 -0.75 4.34 4.33 2kfqA7 ALA 17 HB3 -0.00 -0.02 0.25 -0.04 1.41 1.60 2kfqA7 LEU 18 H -0.02 -0.06 -0.94 -0.55 8.37 6.81 2kfqA7 LEU 18 HA -0.15 0.06 0.34 -0.75 4.35 3.85 2kfqA7 LEU 18 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2kfqA7 LEU 18 HB3 0.04 0.14 -0.36 -0.04 1.64 1.41 2kfqA7 LEU 18 HG -0.03 -0.01 -0.09 -0.04 1.64 1.47 2kfqA7 LEU 18 HD13 -0.08 -0.07 -0.35 -0.04 0.93 0.40 2kfqA7 LEU 18 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.84 2kfqA7 SER 19 H -0.11 0.04 0.01 -0.55 8.46 7.86 2kfqA7 SER 19 HA -0.15 0.26 0.82 -0.75 4.49 4.67 2kfqA7 SER 19 HB2 -0.10 0.10 0.15 -0.04 3.95 4.05 2kfqA7 SER 19 HB3 -0.08 0.01 0.05 -0.04 3.93 3.87 2kfqA7 LYS 20 H -0.05 0.34 0.30 -0.55 8.42 8.46 2kfqA7 LYS 20 HA -0.01 0.16 0.51 -0.75 4.32 4.23 2kfqA7 LYS 20 HB2 0.05 0.19 0.24 -0.04 1.87 2.31 2kfqA7 LYS 20 HB3 0.00 0.00 0.22 -0.04 1.79 1.97 2kfqA7 LYS 20 HG2 0.04 -0.04 0.27 -0.04 1.46 1.69 2kfqA7 LYS 20 HG3 0.06 -0.14 0.09 -0.04 1.46 1.43 2kfqA7 LYS 20 HD2 -0.05 -0.10 0.24 -0.04 1.69 1.75 2kfqA7 LYS 20 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2kfqA7 LYS 20 HE2 0.04 0.08 0.08 -0.04 2.99 3.15 2kfqA7 LYS 20 HE3 0.03 -0.01 0.08 -0.04 2.99 3.04 2kfqA7 HIS 21 H -0.05 -0.12 -0.35 -0.55 8.41 7.34 2kfqA7 HIS 21 HA 0.04 0.29 0.83 -0.75 4.63 5.03 2kfqA7 HIS 21 HB2 0.02 0.15 -0.02 -0.04 3.26 3.37 2kfqA7 HIS 21 HB3 0.00 -0.14 0.01 -0.04 3.20 3.03 2kfqA7 HIS 21 HD2 0.00 0.06 -0.21 -0.04 6.97 6.78 2kfqA7 HIS 21 HE1 -0.02 0.13 0.05 -0.04 7.75 7.87 2kfqA7 ILE 22 H -0.27 0.01 -0.43 -0.55 8.25 7.01 2kfqA7 ILE 22 HA -0.14 0.24 0.78 -0.75 4.18 4.30 2kfqA7 ILE 22 HB -0.18 0.02 0.02 -0.04 1.89 1.72 2kfqA7 ILE 22 HG12 -0.22 0.33 -0.18 -0.04 1.49 1.38 2kfqA7 ILE 22 HG13 -0.18 0.16 0.00 -0.04 1.21 1.15 2kfqA7 ILE 22 HG23 -0.77 -0.04 -0.30 -0.04 0.93 -0.22 2kfqA7 ILE 22 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 2kfqA7 LYS 23 H -0.10 0.38 -0.03 -0.55 8.42 8.11 2kfqA7 LYS 23 HA -0.09 0.13 0.64 -0.75 4.32 4.25 2kfqA7 LYS 23 HB2 -0.06 0.07 0.12 -0.04 1.87 1.96 2kfqA7 LYS 23 HB3 -0.07 -0.05 0.16 -0.04 1.79 1.80 2kfqA7 LYS 23 HG2 -0.08 -0.02 -0.03 -0.04 1.46 1.29 2kfqA7 LYS 23 HG3 -0.06 -0.06 -0.00 -0.04 1.46 1.30 2kfqA7 LYS 23 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2kfqA7 LYS 23 HD3 -0.06 0.01 0.07 -0.04 1.68 1.66 2kfqA7 LYS 23 HE2 -0.07 0.03 -0.12 -0.04 2.99 2.79 2kfqA7 LYS 23 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2kfqA7 THR 24 H -0.09 0.12 -1.07 -0.55 8.28 6.69 2kfqA7 THR 24 HA -0.32 0.00 0.28 -0.75 4.39 3.60 2kfqA7 THR 24 HB -0.29 0.28 -0.21 -0.04 4.32 4.05 2kfqA7 THR 24 HG23 0.17 -0.02 -0.16 -0.04 1.22 1.17 2kfqA7 ALA 25 H -0.18 0.16 -0.05 -0.55 8.40 7.79 2kfqA7 ALA 25 HA 0.06 0.25 0.76 -0.75 4.34 4.66 2kfqA7 ALA 25 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 2kfqA7 PHE 26 H 0.41 0.48 -0.10 -0.55 8.34 8.58 2kfqA7 PHE 26 HA 0.01 0.12 0.40 -0.75 4.62 4.40 2kfqA7 PHE 26 HB2 0.01 -0.04 0.10 -0.04 3.15 3.17 2kfqA7 PHE 26 HB3 0.01 0.13 -0.40 -0.04 3.06 2.76 2kfqA7 PHE 26 HD2 0.01 0.10 -0.26 -0.04 7.28 7.09 2kfqA7 PHE 26 HE2 0.01 0.04 -0.10 -0.04 7.38 7.28 2kfqA7 PHE 26 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 2kfqA7 ILE 27 H -0.20 0.21 0.05 -0.55 8.25 7.76 2kfqA7 ILE 27 HA -0.19 0.23 0.97 -0.75 4.18 4.45 2kfqA7 ILE 27 HB -0.06 0.09 -0.03 -0.04 1.89 1.85 2kfqA7 ILE 27 HG12 -0.10 -0.03 0.00 -0.04 1.49 1.31 2kfqA7 ILE 27 HG13 -0.15 0.03 -0.23 -0.04 1.21 0.82 2kfqA7 ILE 27 HG23 -0.07 -0.00 0.09 -0.04 0.93 0.90 2kfqA7 ILE 27 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 2kfqA7 VAL 28 H -0.51 -0.02 0.03 -0.55 8.24 7.18 2kfqA7 VAL 28 HA -0.30 0.13 0.48 -0.75 4.13 3.69 2kfqA7 VAL 28 HB -1.97 -0.12 -0.23 -0.04 2.12 -0.24 2kfqA7 VAL 28 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2kfqA7 VAL 28 HG23 -0.31 0.00 0.11 -0.04 0.95 0.70 2kfqA7 VAL 29 H -0.08 0.07 0.10 -0.55 8.24 7.77 2kfqA7 VAL 29 HA 0.05 0.25 0.82 -0.75 4.13 4.49 2kfqA7 VAL 29 HB 0.30 -0.05 -0.06 -0.04 2.12 2.27 2kfqA7 VAL 29 HG13 0.16 0.02 -0.05 -0.04 0.97 1.05 2kfqA7 VAL 29 HG23 0.07 0.03 0.03 -0.04 0.95 1.04 2kfqA7 ALA 30 H 0.14 -0.25 0.05 -0.55 8.40 7.79 2kfqA7 ALA 30 HA 0.18 0.34 0.67 -0.75 4.34 4.77 2kfqA7 ALA 30 HB3 0.28 0.05 0.15 -0.04 1.41 1.85 2kfqA7 LEU 31 H 0.10 0.09 -0.02 -0.55 8.37 7.99 2kfqA7 LEU 31 HA 0.03 0.06 0.30 -0.75 4.35 3.99 2kfqA7 LEU 31 HB2 0.06 -0.07 0.14 -0.04 1.64 1.74 2kfqA7 LEU 31 HB3 0.03 -0.00 0.04 -0.04 1.64 1.66 2kfqA7 LEU 31 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 2kfqA7 LEU 31 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2kfqA7 LEU 31 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 2kfqA7 GLY 32 H 0.04 -0.05 -0.05 -0.55 8.43 7.83 2kfqA7 GLY 32 HA2 -0.07 0.15 0.28 -0.51 4.01 3.86 2kfqA7 GLY 32 HA3 -0.20 0.05 0.15 -0.51 4.01 3.50