============================================================================= 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 -2.080 -4.878 -17.418 -99.200 -91.000 PHE 3 1.000 -0.704 -3.221 -13.742 -99.200 -91.000 PHE 12 1.000 -4.570 -5.035 1.163 -99.200 -91.000 HIS 21 0.900 2.946 6.737 5.588 -99.200 -91.000 PHE 26 1.000 13.118 1.909 5.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA2 TYR 1 HA 0.07 -0.09 0.21 -0.75 4.56 4.00 2kfqA2 TYR 1 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 2kfqA2 TYR 1 HB3 0.09 -0.00 0.14 -0.04 2.98 3.17 2kfqA2 TYR 1 HD2 0.09 0.02 0.01 -0.04 7.15 7.23 2kfqA2 TYR 1 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.75 2kfqA2 ALA 2 H 0.05 0.17 -0.03 -0.55 8.40 8.05 2kfqA2 ALA 2 HA -0.11 0.11 0.90 -0.75 4.34 4.49 2kfqA2 ALA 2 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2kfqA2 PHE 3 H -0.22 0.11 0.01 -0.55 8.34 7.69 2kfqA2 PHE 3 HA -0.13 0.26 0.90 -0.75 4.62 4.90 2kfqA2 PHE 3 HB2 -0.11 0.05 0.11 -0.04 3.15 3.17 2kfqA2 PHE 3 HB3 -0.37 -0.03 -0.01 -0.04 3.06 2.61 2kfqA2 PHE 3 HD2 -0.83 -0.01 -0.05 -0.04 7.28 6.35 2kfqA2 PHE 3 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 2kfqA2 PHE 3 HZ 0.06 0.03 -0.06 -0.04 7.32 7.31 2kfqA2 ALA 4 H -0.53 -0.11 0.01 -0.55 8.40 7.22 2kfqA2 ALA 4 HA -0.31 0.05 0.14 -0.75 4.34 3.47 2kfqA2 ALA 4 HB3 -0.84 0.00 -0.11 -0.04 1.41 0.43 2kfqA2 CYS 5 H -0.67 -0.13 0.09 -0.55 8.50 7.25 2kfqA2 CYS 5 HA -0.16 0.07 0.36 -0.75 4.58 4.09 2kfqA2 CYS 5 HB2 -0.12 -0.11 0.18 -0.04 2.97 2.88 2kfqA2 CYS 5 HB3 -0.03 0.08 0.05 -0.04 2.97 3.03 2kfqA2 PRO 6 HA -0.05 0.11 0.53 -0.51 4.44 4.52 2kfqA2 PRO 6 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 2kfqA2 PRO 6 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 2kfqA2 PRO 6 HG2 -0.08 -0.06 0.11 -0.04 2.03 1.96 2kfqA2 PRO 6 HG3 -0.04 0.21 0.17 -0.04 2.03 2.33 2kfqA2 PRO 6 HD2 -0.22 -0.35 -0.04 -0.04 3.68 3.03 2kfqA2 PRO 6 HD3 -0.12 0.24 0.27 -0.04 3.65 4.00 2kfqA2 ALA 7 H -0.10 -0.05 -0.08 -0.55 8.40 7.63 2kfqA2 ALA 7 HA -0.08 -0.03 0.22 -0.75 4.34 3.70 2kfqA2 ALA 7 HB3 -0.09 -0.01 -0.03 -0.04 1.41 1.24 2kfqA2 CYS 8 H -0.10 -0.03 0.09 -0.55 8.50 7.92 2kfqA2 CYS 8 HA 0.02 -0.12 0.42 -0.75 4.58 4.14 2kfqA2 CYS 8 HB2 -0.07 0.24 -0.30 -0.04 2.97 2.81 2kfqA2 CYS 8 HB3 0.00 0.04 0.16 -0.04 2.97 3.13 2kfqA2 PRO 9 HA -0.01 0.35 0.50 -0.51 4.44 4.77 2kfqA2 PRO 9 HB2 0.02 -0.25 0.25 -0.04 2.28 2.26 2kfqA2 PRO 9 HB3 -0.02 0.17 0.14 -0.04 2.02 2.28 2kfqA2 PRO 9 HG2 0.06 -0.21 0.13 -0.04 2.03 1.97 2kfqA2 PRO 9 HG3 -0.07 0.14 0.10 -0.04 2.03 2.17 2kfqA2 PRO 9 HD2 0.09 0.01 0.20 -0.04 3.68 3.94 2kfqA2 PRO 9 HD3 -0.12 0.09 0.22 -0.04 3.65 3.80 2kfqA2 LYS 10 H 0.02 0.17 0.18 -0.55 8.42 8.24 2kfqA2 LYS 10 HA 0.02 0.27 0.81 -0.75 4.32 4.67 2kfqA2 LYS 10 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2kfqA2 LYS 10 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2kfqA2 LYS 10 HG2 0.01 0.02 0.11 -0.04 1.46 1.55 2kfqA2 LYS 10 HG3 0.00 0.07 0.02 -0.04 1.46 1.51 2kfqA2 LYS 10 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2kfqA2 LYS 10 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 2kfqA2 LYS 10 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 2kfqA2 LYS 10 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2kfqA2 ARG 11 H 0.06 -0.06 -0.07 -0.55 8.46 7.83 2kfqA2 ARG 11 HA 0.04 0.32 0.92 -0.75 4.34 4.86 2kfqA2 ARG 11 HB2 0.07 -0.01 0.04 -0.04 1.90 1.96 2kfqA2 ARG 11 HB3 0.05 0.07 0.05 -0.04 1.80 1.93 2kfqA2 ARG 11 HG2 0.02 0.10 -0.05 -0.04 1.67 1.70 2kfqA2 ARG 11 HG3 0.03 -0.19 -0.09 -0.04 1.67 1.38 2kfqA2 ARG 11 HD2 0.02 0.05 0.00 -0.04 3.22 3.26 2kfqA2 ARG 11 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2kfqA2 PHE 12 H 0.19 0.02 -0.03 -0.55 8.34 7.96 2kfqA2 PHE 12 HA -0.01 0.13 0.47 -0.75 4.62 4.45 2kfqA2 PHE 12 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.21 2kfqA2 PHE 12 HB3 -0.02 0.10 0.02 -0.04 3.06 3.12 2kfqA2 PHE 12 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.20 2kfqA2 PHE 12 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.34 2kfqA2 PHE 12 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2kfqA2 MET 13 H 0.11 0.23 -0.29 -0.55 8.47 7.97 2kfqA2 MET 13 HA -0.02 0.06 0.21 -0.75 4.52 4.02 2kfqA2 MET 13 HB2 0.00 0.03 -0.06 -0.04 2.15 2.08 2kfqA2 MET 13 HB3 0.02 0.12 0.04 -0.04 2.03 2.17 2kfqA2 MET 13 HG2 0.04 0.26 0.00 -0.04 2.63 2.90 2kfqA2 MET 13 HG3 0.03 -0.15 -0.49 -0.04 2.56 1.91 2kfqA2 MET 13 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.89 2kfqA2 ARG 14 H -0.01 0.12 -1.12 -0.55 8.46 6.90 2kfqA2 ARG 14 HA -0.02 0.16 0.54 -0.75 4.34 4.27 2kfqA2 ARG 14 HB2 -0.01 0.11 0.06 -0.04 1.90 2.02 2kfqA2 ARG 14 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 2kfqA2 ARG 14 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2kfqA2 ARG 14 HG3 0.01 -0.12 -0.20 -0.04 1.67 1.32 2kfqA2 ARG 14 HD2 0.02 -0.04 0.15 -0.04 3.22 3.31 2kfqA2 ARG 14 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 2kfqA2 SER 15 H -0.09 0.28 0.07 -0.55 8.46 8.17 2kfqA2 SER 15 HA -0.09 0.08 0.32 -0.75 4.49 4.05 2kfqA2 SER 15 HB2 -0.11 0.00 0.19 -0.04 3.95 3.99 2kfqA2 SER 15 HB3 -0.29 -0.01 -0.01 -0.04 3.93 3.58 2kfqA2 ASP 16 H -0.20 0.20 -0.88 -0.55 8.40 6.98 2kfqA2 ASP 16 HA -0.18 0.12 0.87 -0.75 4.63 4.69 2kfqA2 ASP 16 HB2 -0.27 0.08 -0.10 -0.04 2.71 2.37 2kfqA2 ASP 16 HB3 -0.11 0.02 -0.11 -0.04 2.70 2.45 2kfqA2 ALA 17 H -0.06 0.17 -0.32 -0.55 8.40 7.65 2kfqA2 ALA 17 HA 0.07 0.10 0.58 -0.75 4.34 4.34 2kfqA2 ALA 17 HB3 0.01 -0.02 0.23 -0.04 1.41 1.59 2kfqA2 LEU 18 H -0.05 -0.05 -0.97 -0.55 8.37 6.75 2kfqA2 LEU 18 HA -0.17 0.10 0.42 -0.75 4.35 3.94 2kfqA2 LEU 18 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 2kfqA2 LEU 18 HB3 -0.01 0.09 -0.37 -0.04 1.64 1.32 2kfqA2 LEU 18 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 2kfqA2 LEU 18 HD13 -0.08 -0.07 -0.37 -0.04 0.93 0.37 2kfqA2 LEU 18 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.81 2kfqA2 SER 19 H -0.09 0.21 -0.20 -0.55 8.46 7.84 2kfqA2 SER 19 HA -0.13 0.25 0.96 -0.75 4.49 4.81 2kfqA2 SER 19 HB2 -0.10 0.10 0.17 -0.04 3.95 4.08 2kfqA2 SER 19 HB3 -0.07 -0.01 0.09 -0.04 3.93 3.90 2kfqA2 LYS 20 H -0.04 0.30 0.19 -0.55 8.42 8.31 2kfqA2 LYS 20 HA 0.03 0.16 0.62 -0.75 4.32 4.37 2kfqA2 LYS 20 HB2 0.02 0.07 0.27 -0.04 1.87 2.19 2kfqA2 LYS 20 HB3 0.04 0.01 0.30 -0.04 1.79 2.10 2kfqA2 LYS 20 HG2 -0.04 0.01 0.20 -0.04 1.46 1.58 2kfqA2 LYS 20 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 2kfqA2 LYS 20 HD2 0.02 0.14 0.06 -0.04 1.69 1.86 2kfqA2 LYS 20 HD3 -0.03 -0.11 -0.08 -0.04 1.68 1.42 2kfqA2 LYS 20 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2kfqA2 LYS 20 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2kfqA2 HIS 21 H -0.04 0.40 -0.24 -0.55 8.41 7.99 2kfqA2 HIS 21 HA 0.06 0.06 0.41 -0.75 4.63 4.40 2kfqA2 HIS 21 HB2 0.02 0.15 0.09 -0.04 3.26 3.48 2kfqA2 HIS 21 HB3 0.00 0.05 -0.60 -0.04 3.20 2.61 2kfqA2 HIS 21 HD2 -0.01 -0.02 -0.46 -0.04 6.97 6.43 2kfqA2 HIS 21 HE1 -0.00 -0.02 -0.11 -0.04 7.75 7.58 2kfqA2 ILE 22 H -0.44 0.10 -0.11 -0.55 8.25 7.25 2kfqA2 ILE 22 HA -0.06 0.27 0.84 -0.75 4.18 4.47 2kfqA2 ILE 22 HB -0.25 0.03 0.00 -0.04 1.89 1.64 2kfqA2 ILE 22 HG12 -0.09 0.00 0.14 -0.04 1.49 1.50 2kfqA2 ILE 22 HG13 -0.11 -0.01 0.01 -0.04 1.21 1.05 2kfqA2 ILE 22 HG23 -0.98 0.03 -0.29 -0.04 0.93 -0.35 2kfqA2 ILE 22 HD13 -0.13 0.00 -0.23 -0.04 0.88 0.48 2kfqA2 LYS 23 H -0.10 0.25 0.16 -0.55 8.42 8.17 2kfqA2 LYS 23 HA -0.08 0.15 0.61 -0.75 4.32 4.25 2kfqA2 LYS 23 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2kfqA2 LYS 23 HB3 -0.04 -0.04 0.17 -0.04 1.79 1.83 2kfqA2 LYS 23 HG2 -0.11 -0.04 0.12 -0.04 1.46 1.39 2kfqA2 LYS 23 HG3 -0.07 -0.24 0.10 -0.04 1.46 1.21 2kfqA2 LYS 23 HD2 -0.05 -0.02 0.07 -0.04 1.69 1.64 2kfqA2 LYS 23 HD3 -0.04 -0.02 0.07 -0.04 1.68 1.65 2kfqA2 LYS 23 HE2 -0.05 0.01 0.04 -0.04 2.99 2.95 2kfqA2 LYS 23 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.88 2kfqA2 THR 24 H -0.05 0.07 -0.93 -0.55 8.28 6.81 2kfqA2 THR 24 HA -0.19 0.15 0.40 -0.75 4.39 4.00 2kfqA2 THR 24 HB -0.20 0.16 -0.27 -0.04 4.32 3.97 2kfqA2 THR 24 HG23 0.16 -0.00 -0.26 -0.04 1.22 1.08 2kfqA2 ALA 25 H -0.34 -0.01 -0.07 -0.55 8.40 7.44 2kfqA2 ALA 25 HA 0.05 0.14 0.35 -0.75 4.34 4.12 2kfqA2 ALA 25 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2kfqA2 PHE 26 H 0.42 0.30 0.19 -0.55 8.34 8.69 2kfqA2 PHE 26 HA 0.01 0.14 0.35 -0.75 4.62 4.37 2kfqA2 PHE 26 HB2 0.01 -0.05 0.16 -0.04 3.15 3.22 2kfqA2 PHE 26 HB3 0.01 0.34 -0.11 -0.04 3.06 3.26 2kfqA2 PHE 26 HD2 0.01 0.08 -0.15 -0.04 7.28 7.17 2kfqA2 PHE 26 HE2 0.01 0.05 -0.15 -0.04 7.38 7.24 2kfqA2 PHE 26 HZ 0.00 0.11 -0.12 -0.04 7.32 7.27 2kfqA2 ILE 27 H -0.16 0.24 0.05 -0.55 8.25 7.83 2kfqA2 ILE 27 HA -0.17 0.19 0.94 -0.75 4.18 4.38 2kfqA2 ILE 27 HB -0.09 0.05 0.05 -0.04 1.89 1.87 2kfqA2 ILE 27 HG12 -0.05 0.03 0.06 -0.04 1.49 1.49 2kfqA2 ILE 27 HG13 -0.13 -0.05 0.23 -0.04 1.21 1.23 2kfqA2 ILE 27 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.60 2kfqA2 ILE 27 HD13 -0.09 0.01 0.03 -0.04 0.88 0.79 2kfqA2 VAL 28 H -0.60 -0.17 0.01 -0.55 8.24 6.93 2kfqA2 VAL 28 HA -0.30 0.16 0.48 -0.75 4.13 3.72 2kfqA2 VAL 28 HB -1.88 -0.12 -0.21 -0.04 2.12 -0.13 2kfqA2 VAL 28 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 2kfqA2 VAL 28 HG23 -0.29 0.01 0.07 -0.04 0.95 0.71 2kfqA2 VAL 29 H -0.29 0.01 0.07 -0.55 8.24 7.47 2kfqA2 VAL 29 HA 0.03 0.25 0.78 -0.75 4.13 4.44 2kfqA2 VAL 29 HB 0.41 -0.01 -0.05 -0.04 2.12 2.43 2kfqA2 VAL 29 HG13 0.09 0.01 0.09 -0.04 0.97 1.12 2kfqA2 VAL 29 HG23 0.11 0.08 -0.26 -0.04 0.95 0.85 2kfqA2 ALA 30 H 0.03 -0.20 -0.04 -0.55 8.40 7.64 2kfqA2 ALA 30 HA 0.14 0.02 0.34 -0.75 4.34 4.08 2kfqA2 ALA 30 HB3 0.23 0.03 0.11 -0.04 1.41 1.73 2kfqA2 LEU 31 H 0.05 0.06 -0.14 -0.55 8.37 7.79 2kfqA2 LEU 31 HA 0.02 -0.05 0.28 -0.75 4.35 3.84 2kfqA2 LEU 31 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2kfqA2 LEU 31 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 2kfqA2 LEU 31 HG 0.02 0.00 0.02 -0.04 1.64 1.64 2kfqA2 LEU 31 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2kfqA2 LEU 31 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2kfqA2 GLY 32 H 0.01 0.00 0.07 -0.55 8.43 7.97 2kfqA2 GLY 32 HA2 0.00 0.01 0.16 -0.51 4.01 3.68 2kfqA2 GLY 32 HA3 0.00 0.29 0.71 -0.51 4.01 4.50