============================================================================= 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 1.741 -6.821 -10.657 -99.200 -91.000 PHE 3 1.000 3.606 -5.063 -7.437 -99.200 -91.000 PHE 12 1.000 -3.623 -1.251 -2.530 -99.200 -91.000 HIS 21 0.900 2.260 5.898 7.525 -99.200 -91.000 PHE 26 1.000 11.775 0.162 3.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfqA10 TYR 1 HA 0.02 -0.12 0.17 -0.75 4.56 3.88 2kfqA10 TYR 1 HB2 -0.05 0.01 0.05 -0.04 3.06 3.03 2kfqA10 TYR 1 HB3 -0.14 -0.00 0.12 -0.04 2.98 2.92 2kfqA10 TYR 1 HD2 -0.72 -0.16 -0.11 -0.04 7.15 6.12 2kfqA10 TYR 1 HE2 -1.02 -0.06 -0.10 -0.04 6.85 5.63 2kfqA10 ALA 2 H 0.23 0.09 0.11 -0.55 8.40 8.28 2kfqA10 ALA 2 HA -0.25 0.20 0.91 -0.75 4.34 4.45 2kfqA10 ALA 2 HB3 -0.35 0.02 0.02 -0.04 1.41 1.06 2kfqA10 PHE 3 H 0.28 0.03 0.02 -0.55 8.34 8.12 2kfqA10 PHE 3 HA 0.10 0.17 0.53 -0.75 4.62 4.66 2kfqA10 PHE 3 HB2 0.12 0.02 0.08 -0.04 3.15 3.33 2kfqA10 PHE 3 HB3 0.14 0.02 0.02 -0.04 3.06 3.20 2kfqA10 PHE 3 HD2 0.15 -0.06 -0.06 -0.04 7.28 7.27 2kfqA10 PHE 3 HE2 -0.08 0.03 -0.05 -0.04 7.38 7.24 2kfqA10 PHE 3 HZ -0.59 0.02 -0.04 -0.04 7.32 6.67 2kfqA10 ALA 4 H -0.47 -0.00 -0.94 -0.55 8.40 6.44 2kfqA10 ALA 4 HA -0.23 0.04 0.19 -0.75 4.34 3.58 2kfqA10 ALA 4 HB3 -0.08 0.00 -0.11 -0.04 1.41 1.18 2kfqA10 CYS 5 H -0.36 0.11 -0.19 -0.55 8.50 7.52 2kfqA10 CYS 5 HA -0.46 0.04 0.36 -0.75 4.58 3.77 2kfqA10 CYS 5 HB2 -0.87 0.04 -0.41 -0.04 2.97 1.69 2kfqA10 CYS 5 HB3 -0.37 -0.01 0.01 -0.04 2.97 2.56 2kfqA10 PRO 6 HA -0.14 0.15 0.57 -0.51 4.44 4.50 2kfqA10 PRO 6 HB2 -0.16 -0.09 0.11 -0.04 2.28 2.09 2kfqA10 PRO 6 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 2kfqA10 PRO 6 HG2 -0.31 0.10 0.19 -0.04 2.03 1.96 2kfqA10 PRO 6 HG3 -0.25 0.09 0.17 -0.04 2.03 2.00 2kfqA10 PRO 6 HD2 -0.32 -0.06 0.02 -0.04 3.68 3.27 2kfqA10 PRO 6 HD3 -0.34 0.54 0.20 -0.04 3.65 4.01 2kfqA10 ALA 7 H -0.16 0.17 -0.03 -0.55 8.40 7.84 2kfqA10 ALA 7 HA -0.07 0.06 0.28 -0.75 4.34 3.85 2kfqA10 ALA 7 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 2kfqA10 CYS 8 H -0.02 0.19 -0.06 -0.55 8.50 8.05 2kfqA10 CYS 8 HA 0.07 0.08 0.62 -0.75 4.58 4.60 2kfqA10 CYS 8 HB2 0.03 -0.03 -0.09 -0.04 2.97 2.84 2kfqA10 CYS 8 HB3 0.06 0.03 0.13 -0.04 2.97 3.14 2kfqA10 PRO 9 HA 0.02 0.22 0.51 -0.51 4.44 4.68 2kfqA10 PRO 9 HB2 0.05 -0.10 0.15 -0.04 2.28 2.33 2kfqA10 PRO 9 HB3 0.00 0.14 0.11 -0.04 2.02 2.24 2kfqA10 PRO 9 HG2 0.14 -0.19 0.09 -0.04 2.03 2.02 2kfqA10 PRO 9 HG3 -0.05 0.15 0.06 -0.04 2.03 2.15 2kfqA10 PRO 9 HD2 0.18 0.05 0.14 -0.04 3.68 4.01 2kfqA10 PRO 9 HD3 -0.07 0.16 0.02 -0.04 3.65 3.71 2kfqA10 LYS 10 H 0.04 0.20 0.07 -0.55 8.42 8.17 2kfqA10 LYS 10 HA 0.04 0.24 0.92 -0.75 4.32 4.77 2kfqA10 LYS 10 HB2 0.02 0.02 0.03 -0.04 1.87 1.90 2kfqA10 LYS 10 HB3 0.02 0.02 0.23 -0.04 1.79 2.03 2kfqA10 LYS 10 HG2 0.02 0.01 0.06 -0.04 1.46 1.52 2kfqA10 LYS 10 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 2kfqA10 LYS 10 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2kfqA10 LYS 10 HD3 0.02 -0.02 0.12 -0.04 1.68 1.76 2kfqA10 LYS 10 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 2kfqA10 LYS 10 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2kfqA10 ARG 11 H 0.09 -0.06 -0.21 -0.55 8.46 7.72 2kfqA10 ARG 11 HA 0.04 0.16 0.39 -0.75 4.34 4.17 2kfqA10 ARG 11 HB2 0.05 0.22 -0.21 -0.04 1.90 1.91 2kfqA10 ARG 11 HB3 0.08 -0.04 -0.09 -0.04 1.80 1.71 2kfqA10 ARG 11 HG2 0.03 -0.01 0.14 -0.04 1.67 1.79 2kfqA10 ARG 11 HG3 0.03 0.06 0.04 -0.04 1.67 1.77 2kfqA10 ARG 11 HD2 0.06 -0.08 -0.23 -0.04 3.22 2.93 2kfqA10 ARG 11 HD3 0.04 0.05 -0.03 -0.04 3.22 3.24 2kfqA10 PHE 12 H 0.21 0.09 0.05 -0.55 8.34 8.13 2kfqA10 PHE 12 HA 0.02 0.17 0.48 -0.75 4.62 4.54 2kfqA10 PHE 12 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 2kfqA10 PHE 12 HB3 0.01 -0.04 0.12 -0.04 3.06 3.11 2kfqA10 PHE 12 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.18 2kfqA10 PHE 12 HE2 0.06 0.05 -0.06 -0.04 7.38 7.39 2kfqA10 PHE 12 HZ 0.09 0.06 -0.10 -0.04 7.32 7.33 2kfqA10 MET 13 H 0.16 0.07 -0.09 -0.55 8.47 8.06 2kfqA10 MET 13 HA -0.04 0.13 0.29 -0.75 4.52 4.14 2kfqA10 MET 13 HB2 0.02 0.07 -0.04 -0.04 2.15 2.17 2kfqA10 MET 13 HB3 0.08 0.09 0.08 -0.04 2.03 2.24 2kfqA10 MET 13 HG2 0.08 0.16 0.00 -0.04 2.63 2.84 2kfqA10 MET 13 HG3 0.04 -0.24 -0.16 -0.04 2.56 2.16 2kfqA10 MET 13 HE3 0.03 -0.04 -0.11 -0.04 2.10 1.93 2kfqA10 ARG 14 H -0.02 0.03 -0.87 -0.55 8.46 7.04 2kfqA10 ARG 14 HA -0.03 0.20 0.67 -0.75 4.34 4.42 2kfqA10 ARG 14 HB2 -0.01 0.12 0.04 -0.04 1.90 2.01 2kfqA10 ARG 14 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.77 2kfqA10 ARG 14 HG2 0.00 0.06 -0.07 -0.04 1.67 1.62 2kfqA10 ARG 14 HG3 0.00 -0.15 -0.22 -0.04 1.67 1.27 2kfqA10 ARG 14 HD2 0.02 -0.21 -0.21 -0.04 3.22 2.78 2kfqA10 ARG 14 HD3 0.01 0.11 0.01 -0.04 3.22 3.30 2kfqA10 SER 15 H -0.08 0.38 0.12 -0.55 8.46 8.34 2kfqA10 SER 15 HA -0.07 0.08 0.33 -0.75 4.49 4.07 2kfqA10 SER 15 HB2 -0.03 0.01 0.20 -0.04 3.95 4.08 2kfqA10 SER 15 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 2kfqA10 ASP 16 H -0.30 0.23 -0.80 -0.55 8.40 6.99 2kfqA10 ASP 16 HA -0.26 0.17 0.85 -0.75 4.63 4.64 2kfqA10 ASP 16 HB2 -0.83 0.16 -0.07 -0.04 2.71 1.93 2kfqA10 ASP 16 HB3 -0.31 -0.02 -0.08 -0.04 2.70 2.25 2kfqA10 ALA 17 H -0.12 0.19 -0.37 -0.55 8.40 7.55 2kfqA10 ALA 17 HA 0.01 0.06 0.61 -0.75 4.34 4.27 2kfqA10 ALA 17 HB3 -0.00 -0.01 0.30 -0.04 1.41 1.66 2kfqA10 LEU 18 H -0.11 0.06 -1.02 -0.55 8.37 6.76 2kfqA10 LEU 18 HA -0.36 0.01 0.28 -0.75 4.35 3.53 2kfqA10 LEU 18 HB2 -0.07 -0.04 0.16 -0.04 1.64 1.65 2kfqA10 LEU 18 HB3 -0.01 0.26 -0.22 -0.04 1.64 1.63 2kfqA10 LEU 18 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 2kfqA10 LEU 18 HD13 -0.09 -0.03 -0.41 -0.04 0.93 0.36 2kfqA10 LEU 18 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.82 2kfqA10 SER 19 H -0.17 0.11 0.07 -0.55 8.46 7.91 2kfqA10 SER 19 HA -0.14 0.15 0.94 -0.75 4.49 4.69 2kfqA10 SER 19 HB2 -0.10 0.08 0.08 -0.04 3.95 3.97 2kfqA10 SER 19 HB3 -0.05 0.13 0.03 -0.04 3.93 4.00 2kfqA10 LYS 20 H -0.06 0.29 0.17 -0.55 8.42 8.27 2kfqA10 LYS 20 HA 0.05 0.09 0.63 -0.75 4.32 4.33 2kfqA10 LYS 20 HB2 0.06 -0.03 0.10 -0.04 1.87 1.96 2kfqA10 LYS 20 HB3 0.03 0.18 -0.59 -0.04 1.79 1.37 2kfqA10 LYS 20 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 2kfqA10 LYS 20 HG3 -0.03 0.12 0.21 -0.04 1.46 1.73 2kfqA10 LYS 20 HD2 0.04 0.18 0.13 -0.04 1.69 2.00 2kfqA10 LYS 20 HD3 0.05 -0.25 -0.18 -0.04 1.68 1.26 2kfqA10 LYS 20 HE2 0.14 -0.02 -0.10 -0.04 2.99 2.97 2kfqA10 LYS 20 HE3 0.08 -0.03 0.11 -0.04 2.99 3.10 2kfqA10 HIS 21 H -0.08 0.02 -0.84 -0.55 8.41 6.96 2kfqA10 HIS 21 HA 0.03 0.06 0.29 -0.75 4.63 4.26 2kfqA10 HIS 21 HB2 0.01 0.05 0.05 -0.04 3.26 3.33 2kfqA10 HIS 21 HB3 0.01 0.09 -0.47 -0.04 3.20 2.80 2kfqA10 HIS 21 HD2 -0.01 0.01 -0.27 -0.04 6.97 6.66 2kfqA10 HIS 21 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 2kfqA10 ILE 22 H -0.55 -0.08 -0.20 -0.55 8.25 6.87 2kfqA10 ILE 22 HA 0.03 0.29 0.77 -0.75 4.18 4.52 2kfqA10 ILE 22 HB -0.10 0.03 -0.02 -0.04 1.89 1.76 2kfqA10 ILE 22 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.39 2kfqA10 ILE 22 HG13 -0.05 -0.01 -0.02 -0.04 1.21 1.09 2kfqA10 ILE 22 HG23 -0.67 -0.00 -0.27 -0.04 0.93 -0.06 2kfqA10 ILE 22 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 2kfqA10 LYS 23 H -0.14 -0.02 0.06 -0.55 8.42 7.77 2kfqA10 LYS 23 HA -0.06 0.10 0.47 -0.75 4.32 4.07 2kfqA10 LYS 23 HB2 -0.07 -0.09 0.39 -0.04 1.87 2.05 2kfqA10 LYS 23 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 2kfqA10 LYS 23 HG2 -0.05 0.01 0.13 -0.04 1.46 1.50 2kfqA10 LYS 23 HG3 -0.02 -0.01 0.11 -0.04 1.46 1.50 2kfqA10 LYS 23 HD2 -0.03 0.00 0.23 -0.04 1.69 1.85 2kfqA10 LYS 23 HD3 -0.04 0.02 0.12 -0.04 1.68 1.74 2kfqA10 LYS 23 HE2 -0.02 -0.01 0.05 -0.04 2.99 2.98 2kfqA10 LYS 23 HE3 -0.01 -0.00 0.06 -0.04 2.99 3.00 2kfqA10 THR 24 H -0.04 -0.07 -1.11 -0.55 8.28 6.50 2kfqA10 THR 24 HA -0.17 0.15 0.30 -0.75 4.39 3.91 2kfqA10 THR 24 HB -0.10 0.25 -0.21 -0.04 4.32 4.22 2kfqA10 THR 24 HG23 0.24 0.01 -0.18 -0.04 1.22 1.25 2kfqA10 ALA 25 H -0.21 -0.04 -0.05 -0.55 8.40 7.55 2kfqA10 ALA 25 HA 0.06 0.09 0.30 -0.75 4.34 4.05 2kfqA10 ALA 25 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 2kfqA10 PHE 26 H 0.41 0.22 0.14 -0.55 8.34 8.57 2kfqA10 PHE 26 HA 0.01 0.16 0.35 -0.75 4.62 4.39 2kfqA10 PHE 26 HB2 0.00 -0.04 0.16 -0.04 3.15 3.23 2kfqA10 PHE 26 HB3 0.00 0.37 -0.12 -0.04 3.06 3.27 2kfqA10 PHE 26 HD2 -0.00 0.06 -0.14 -0.04 7.28 7.16 2kfqA10 PHE 26 HE2 -0.01 0.09 -0.12 -0.04 7.38 7.30 2kfqA10 PHE 26 HZ -0.01 0.16 -0.07 -0.04 7.32 7.36 2kfqA10 ILE 27 H -0.16 0.27 0.05 -0.55 8.25 7.86 2kfqA10 ILE 27 HA -0.19 0.05 0.95 -0.75 4.18 4.23 2kfqA10 ILE 27 HB -0.09 0.04 0.10 -0.04 1.89 1.91 2kfqA10 ILE 27 HG12 -0.04 0.04 0.07 -0.04 1.49 1.52 2kfqA10 ILE 27 HG13 -0.12 -0.03 0.25 -0.04 1.21 1.26 2kfqA10 ILE 27 HG23 0.01 0.08 -0.25 -0.04 0.93 0.72 2kfqA10 ILE 27 HD13 -0.08 0.02 0.07 -0.04 0.88 0.84 2kfqA10 VAL 28 H -0.75 -0.24 0.06 -0.55 8.24 6.76 2kfqA10 VAL 28 HA -0.33 0.19 0.57 -0.75 4.13 3.81 2kfqA10 VAL 28 HB -1.62 -0.13 -0.11 -0.04 2.12 0.22 2kfqA10 VAL 28 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.74 2kfqA10 VAL 28 HG23 -0.29 0.01 0.02 -0.04 0.95 0.65 2kfqA10 VAL 29 H -0.57 -0.01 0.12 -0.55 8.24 7.23 2kfqA10 VAL 29 HA -0.04 0.50 0.84 -0.75 4.13 4.67 2kfqA10 VAL 29 HB 0.36 -0.01 -0.02 -0.04 2.12 2.41 2kfqA10 VAL 29 HG13 0.05 0.03 0.08 -0.04 0.97 1.09 2kfqA10 VAL 29 HG23 0.10 0.03 -0.33 -0.04 0.95 0.71 2kfqA10 ALA 30 H -0.02 -0.28 0.06 -0.55 8.40 7.61 2kfqA10 ALA 30 HA 0.15 0.23 0.45 -0.75 4.34 4.42 2kfqA10 ALA 30 HB3 0.20 -0.02 0.08 -0.04 1.41 1.62 2kfqA10 LEU 31 H -0.02 -0.02 -0.02 -0.55 8.37 7.77 2kfqA10 LEU 31 HA 0.05 0.06 0.37 -0.75 4.35 4.07 2kfqA10 LEU 31 HB2 0.04 0.05 -0.04 -0.04 1.64 1.65 2kfqA10 LEU 31 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 2kfqA10 LEU 31 HG -0.09 -0.13 -0.11 -0.04 1.64 1.27 2kfqA10 LEU 31 HD13 -0.11 0.04 -0.08 -0.04 0.93 0.74 2kfqA10 LEU 31 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 2kfqA10 GLY 32 H -0.04 0.12 -0.63 -0.55 8.43 7.34 2kfqA10 GLY 32 HA2 0.02 0.19 0.09 -0.51 4.01 3.80 2kfqA10 GLY 32 HA3 -0.03 0.04 0.13 -0.51 4.01 3.64