============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 29 1.040 8.650 17.909 -23.578 -99.200 -91.000 TRP6 29 1.020 6.642 17.798 -22.345 -99.200 -91.000 PHE 35 1.000 4.936 18.604 -15.686 -99.200 -91.000 TYR 38 0.840 2.968 13.347 -15.951 -99.200 -91.000 TYR 42 0.840 7.493 4.018 -22.175 -99.200 -91.000 PHE 45 1.000 9.850 -1.851 -18.877 -99.200 -91.000 PHE 47 1.000 2.953 6.373 -19.466 -99.200 -91.000 HIS 58 0.900 0.301 16.836 -12.684 -99.200 -91.000 PHE 60 1.000 0.258 22.355 -11.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkyA11 GLY 1 HA2 0.01 -0.10 0.17 -0.51 4.01 3.57 2dkyA11 GLY 1 HA3 0.01 0.01 0.07 -0.51 4.01 3.58 2dkyA11 SER 2 H 0.01 -0.02 0.06 -0.55 8.46 7.96 2dkyA11 SER 2 HA 0.01 0.27 0.93 -0.75 4.49 4.94 2dkyA11 SER 2 HB2 0.00 0.03 -0.06 -0.04 3.95 3.88 2dkyA11 SER 2 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 2dkyA11 SER 3 H 0.01 0.01 0.11 -0.55 8.46 8.04 2dkyA11 SER 3 HA 0.01 0.10 0.54 -0.75 4.49 4.39 2dkyA11 SER 3 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2dkyA11 SER 3 HB3 0.02 0.02 0.23 -0.04 3.93 4.16 2dkyA11 GLY 4 H 0.01 0.33 0.13 -0.55 8.43 8.36 2dkyA11 GLY 4 HA2 0.01 0.21 0.84 -0.51 4.01 4.56 2dkyA11 GLY 4 HA3 0.01 0.03 0.27 -0.51 4.01 3.80 2dkyA11 SER 5 H 0.02 0.17 -0.18 -0.55 8.46 7.93 2dkyA11 SER 5 HA 0.01 0.15 0.86 -0.75 4.49 4.76 2dkyA11 SER 5 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 2dkyA11 SER 5 HB3 0.04 0.15 -0.02 -0.04 3.93 4.05 2dkyA11 SER 6 H 0.01 0.27 0.23 -0.55 8.46 8.42 2dkyA11 SER 6 HA -0.00 0.16 0.61 -0.75 4.49 4.50 2dkyA11 SER 6 HB2 -0.00 0.00 -0.08 -0.04 3.95 3.83 2dkyA11 SER 6 HB3 -0.01 -0.11 0.08 -0.04 3.93 3.85 2dkyA11 GLY 7 H -0.03 0.09 0.01 -0.55 8.43 7.95 2dkyA11 GLY 7 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.78 2dkyA11 GLY 7 HA3 -0.03 0.22 0.67 -0.51 4.01 4.36 2dkyA11 MET 8 H -0.04 0.12 0.09 -0.55 8.47 8.10 2dkyA11 MET 8 HA -0.09 0.15 0.63 -0.75 4.52 4.45 2dkyA11 MET 8 HB2 -0.04 -0.01 0.23 -0.04 2.15 2.30 2dkyA11 MET 8 HB3 -0.05 0.02 0.09 -0.04 2.03 2.06 2dkyA11 MET 8 HG2 -0.03 0.01 0.04 -0.04 2.63 2.61 2dkyA11 MET 8 HG3 -0.06 0.06 0.00 -0.04 2.56 2.53 2dkyA11 MET 8 HE3 -0.02 0.02 0.02 -0.04 2.10 2.07 2dkyA11 CYS 9 H -0.10 0.45 0.16 -0.55 8.50 8.46 2dkyA11 CYS 9 HA -0.04 0.09 0.84 -0.75 4.58 4.72 2dkyA11 CYS 9 HB2 -0.04 0.06 -0.02 -0.04 2.97 2.93 2dkyA11 CYS 9 HB3 -0.03 0.05 -0.08 -0.04 2.97 2.87 2dkyA11 ARG 10 H -0.03 0.18 0.10 -0.55 8.46 8.16 2dkyA11 ARG 10 HA -0.04 0.22 1.00 -0.75 4.34 4.77 2dkyA11 ARG 10 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.90 2dkyA11 ARG 10 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.72 2dkyA11 ARG 10 HG2 -0.07 0.11 -0.11 -0.04 1.67 1.57 2dkyA11 ARG 10 HG3 -0.06 -0.07 -0.26 -0.04 1.67 1.24 2dkyA11 ARG 10 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.07 2dkyA11 ARG 10 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2dkyA11 LYS 11 H -0.00 0.28 0.16 -0.55 8.42 8.31 2dkyA11 LYS 11 HA -0.00 0.09 0.85 -0.75 4.32 4.51 2dkyA11 LYS 11 HB2 0.00 0.15 0.06 -0.04 1.87 2.04 2dkyA11 LYS 11 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 2dkyA11 LYS 11 HG2 -0.01 -0.00 -0.35 -0.04 1.46 1.06 2dkyA11 LYS 11 HG3 -0.00 0.12 -0.05 -0.04 1.46 1.48 2dkyA11 LYS 11 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2dkyA11 LYS 11 HD3 0.00 -0.10 0.11 -0.04 1.68 1.65 2dkyA11 LYS 11 HE2 -0.01 0.10 0.07 -0.04 2.99 3.11 2dkyA11 LYS 11 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2dkyA11 LYS 12 H 0.00 0.16 0.03 -0.55 8.42 8.06 2dkyA11 LYS 12 HA 0.01 0.19 0.94 -0.75 4.32 4.70 2dkyA11 LYS 12 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 2dkyA11 LYS 12 HB3 0.01 -0.02 0.19 -0.04 1.79 1.93 2dkyA11 LYS 12 HG2 0.01 0.05 0.06 -0.04 1.46 1.53 2dkyA11 LYS 12 HG3 0.01 -0.03 0.03 -0.04 1.46 1.44 2dkyA11 LYS 12 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2dkyA11 LYS 12 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2dkyA11 LYS 12 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2dkyA11 LYS 12 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2dkyA11 PRO 13 HA 0.01 0.16 0.42 -0.51 4.44 4.52 2dkyA11 PRO 13 HB2 0.01 -0.19 0.17 -0.04 2.28 2.23 2dkyA11 PRO 13 HB3 0.01 -0.01 0.22 -0.04 2.02 2.20 2dkyA11 PRO 13 HG2 0.01 -0.05 -0.34 -0.04 2.03 1.61 2dkyA11 PRO 13 HG3 0.01 0.29 -0.04 -0.04 2.03 2.26 2dkyA11 PRO 13 HD2 0.02 0.11 0.02 -0.04 3.68 3.78 2dkyA11 PRO 13 HD3 0.01 0.18 -0.34 -0.04 3.65 3.47 2dkyA11 ASP 14 H 0.01 0.09 0.17 -0.55 8.40 8.12 2dkyA11 ASP 14 HA 0.01 0.13 0.49 -0.75 4.63 4.50 2dkyA11 ASP 14 HB2 0.01 0.01 0.03 -0.04 2.71 2.71 2dkyA11 ASP 14 HB3 0.00 0.08 0.14 -0.04 2.70 2.88 2dkyA11 THR 15 H 0.01 0.11 -0.08 -0.55 8.28 7.77 2dkyA11 THR 15 HA 0.01 0.14 0.92 -0.75 4.39 4.71 2dkyA11 THR 15 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 2dkyA11 THR 15 HG23 0.01 0.04 -0.13 -0.04 1.22 1.09 2dkyA11 MET 16 H 0.01 0.14 -0.01 -0.55 8.47 8.07 2dkyA11 MET 16 HA 0.02 0.29 0.89 -0.75 4.52 4.97 2dkyA11 MET 16 HB2 0.02 0.06 -0.16 -0.04 2.15 2.03 2dkyA11 MET 16 HB3 0.02 -0.09 0.09 -0.04 2.03 2.02 2dkyA11 MET 16 HG2 0.03 0.18 0.05 -0.04 2.63 2.85 2dkyA11 MET 16 HG3 0.04 -0.07 -0.20 -0.04 2.56 2.29 2dkyA11 MET 16 HE3 0.06 0.00 -0.07 -0.04 2.10 2.05 2dkyA11 ILE 17 H 0.02 0.19 0.14 -0.55 8.25 8.04 2dkyA11 ILE 17 HA 0.03 0.12 0.36 -0.75 4.18 3.94 2dkyA11 ILE 17 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 2dkyA11 ILE 17 HG12 0.02 -0.02 0.14 -0.04 1.49 1.59 2dkyA11 ILE 17 HG13 0.02 0.05 0.07 -0.04 1.21 1.31 2dkyA11 ILE 17 HG23 0.01 0.00 -0.00 -0.04 0.93 0.91 2dkyA11 ILE 17 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 2dkyA11 LEU 18 H 0.01 0.01 -0.50 -0.55 8.37 7.35 2dkyA11 LEU 18 HA 0.00 0.05 0.37 -0.75 4.35 4.02 2dkyA11 LEU 18 HB2 0.01 0.00 0.04 -0.04 1.64 1.64 2dkyA11 LEU 18 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dkyA11 LEU 18 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 2dkyA11 LEU 18 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2dkyA11 LEU 18 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 2dkyA11 THR 19 H 0.02 0.17 -0.11 -0.55 8.28 7.82 2dkyA11 THR 19 HA 0.01 -0.03 0.34 -0.75 4.39 3.96 2dkyA11 THR 19 HB 0.04 0.04 0.13 -0.04 4.32 4.49 2dkyA11 THR 19 HG23 0.02 -0.02 0.01 -0.04 1.22 1.18 2dkyA11 GLN 20 H 0.03 0.19 -0.96 -0.55 8.47 7.18 2dkyA11 GLN 20 HA 0.09 0.13 0.56 -0.75 4.36 4.38 2dkyA11 GLN 20 HB2 0.05 -0.00 0.00 -0.04 2.15 2.16 2dkyA11 GLN 20 HB3 0.04 0.03 0.15 -0.04 2.02 2.20 2dkyA11 GLN 20 HG2 0.07 -0.04 -0.00 -0.04 2.40 2.38 2dkyA11 GLN 20 HG3 0.09 -0.05 0.05 -0.04 2.39 2.45 2dkyA11 GLN 20 HE21 0.13 0.06 -0.00 -0.04 6.97 7.11 2dkyA11 GLN 20 HE22 0.10 -0.04 -0.00 -0.04 7.69 7.70 2dkyA11 ILE 21 H 0.01 0.69 0.23 -0.55 8.25 8.63 2dkyA11 ILE 21 HA -0.01 0.00 0.45 -0.75 4.18 3.86 2dkyA11 ILE 21 HB -0.01 0.03 0.23 -0.04 1.89 2.09 2dkyA11 ILE 21 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 2dkyA11 ILE 21 HG13 0.01 0.18 0.17 -0.04 1.21 1.52 2dkyA11 ILE 21 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 2dkyA11 ILE 21 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2dkyA11 GLU 22 H -0.02 0.45 -0.01 -0.55 8.60 8.47 2dkyA11 GLU 22 HA -0.05 -0.02 0.31 -0.75 4.29 3.78 2dkyA11 GLU 22 HB2 -0.03 0.09 0.04 -0.04 2.09 2.16 2dkyA11 GLU 22 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.90 2dkyA11 GLU 22 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.29 2dkyA11 GLU 22 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 2dkyA11 ALA 23 H -0.07 0.24 -0.93 -0.55 8.40 7.10 2dkyA11 ALA 23 HA -0.27 -0.01 0.44 -0.75 4.34 3.74 2dkyA11 ALA 23 HB3 -0.37 0.07 0.14 -0.04 1.41 1.22 2dkyA11 LYS 24 H -0.13 0.53 0.15 -0.55 8.42 8.42 2dkyA11 LYS 24 HA -0.15 -0.04 0.36 -0.75 4.32 3.73 2dkyA11 LYS 24 HB2 -0.05 0.08 0.19 -0.04 1.87 2.05 2dkyA11 LYS 24 HB3 -0.04 0.03 0.09 -0.04 1.79 1.82 2dkyA11 LYS 24 HG2 -0.04 -0.03 0.07 -0.04 1.46 1.42 2dkyA11 LYS 24 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 2dkyA11 LYS 24 HD2 -0.03 -0.00 -0.39 -0.04 1.69 1.23 2dkyA11 LYS 24 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2dkyA11 LYS 24 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2dkyA11 LYS 24 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2dkyA11 GLU 25 H -0.08 0.44 -0.39 -0.55 8.60 8.02 2dkyA11 GLU 25 HA -0.02 -0.01 0.30 -0.75 4.29 3.80 2dkyA11 GLU 25 HB2 -0.07 0.23 0.09 -0.04 2.09 2.29 2dkyA11 GLU 25 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 2dkyA11 GLU 25 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2dkyA11 GLU 25 HG3 -0.05 0.13 -0.09 -0.04 2.34 2.30 2dkyA11 ALA 26 H -0.11 0.42 -0.10 -0.55 8.40 8.05 2dkyA11 ALA 26 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 2dkyA11 ALA 26 HB3 -0.14 -0.00 0.15 -0.04 1.41 1.38 2dkyA11 CYS 27 H -0.19 0.55 -0.03 -0.55 8.50 8.28 2dkyA11 CYS 27 HA -0.01 -0.07 0.34 -0.75 4.58 4.09 2dkyA11 CYS 27 HB2 -0.13 0.09 0.15 -0.04 2.97 3.04 2dkyA11 CYS 27 HB3 -0.07 0.00 0.05 -0.04 2.97 2.92 2dkyA11 ASP 28 H -0.01 0.79 -0.08 -0.55 8.40 8.55 2dkyA11 ASP 28 HA 0.02 -0.04 0.31 -0.75 4.63 4.16 2dkyA11 ASP 28 HB2 0.01 0.08 0.08 -0.04 2.71 2.84 2dkyA11 ASP 28 HB3 0.06 0.12 0.02 -0.04 2.70 2.87 2dkyA11 TRP 29 H 0.23 0.47 -0.57 -0.55 7.97 7.56 2dkyA11 TRP 29 HA 0.00 0.07 0.49 -0.75 4.62 4.43 2dkyA11 TRP 29 HB2 -0.01 0.03 0.09 -0.04 3.23 3.30 2dkyA11 TRP 29 HB3 -0.01 0.16 0.24 -0.04 3.23 3.58 2dkyA11 TRP 29 HD1 0.01 0.03 -0.04 -0.04 7.22 7.17 2dkyA11 TRP 29 HE1 0.02 0.00 -0.05 -0.04 10.20 10.14 2dkyA11 TRP 29 HE3 0.03 0.03 -0.05 -0.04 7.59 7.56 2dkyA11 TRP 29 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.41 2dkyA11 TRP 29 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2dkyA11 TRP 29 HH2 0.12 -0.03 -0.03 -0.04 7.19 7.21 2dkyA11 LEU 30 H 0.39 0.62 0.14 -0.55 8.37 8.97 2dkyA11 LEU 30 HA -0.08 -0.07 0.37 -0.75 4.35 3.82 2dkyA11 LEU 30 HB2 0.16 0.09 0.03 -0.04 1.64 1.88 2dkyA11 LEU 30 HB3 0.30 -0.05 0.03 -0.04 1.64 1.88 2dkyA11 LEU 30 HG 0.43 0.13 -0.05 -0.04 1.64 2.12 2dkyA11 LEU 30 HD13 0.11 -0.01 -0.37 -0.04 0.93 0.62 2dkyA11 LEU 30 HD23 0.39 -0.03 -0.00 -0.04 0.89 1.20 2dkyA11 ARG 31 H 0.01 0.62 -0.47 -0.55 8.46 8.07 2dkyA11 ARG 31 HA -0.04 -0.03 0.47 -0.75 4.34 3.99 2dkyA11 ARG 31 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.84 2dkyA11 ARG 31 HB3 -0.01 0.13 -0.07 -0.04 1.80 1.81 2dkyA11 ARG 31 HG2 -0.01 -0.10 0.09 -0.04 1.67 1.61 2dkyA11 ARG 31 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 2dkyA11 ARG 31 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 2dkyA11 ARG 31 HD3 -0.04 0.07 -0.19 -0.04 3.22 3.03 2dkyA11 ALA 32 H -0.12 0.28 -0.26 -0.55 8.40 7.75 2dkyA11 ALA 32 HA -0.11 0.10 0.78 -0.75 4.34 4.36 2dkyA11 ALA 32 HB3 -0.04 -0.03 0.19 -0.04 1.41 1.49 2dkyA11 THR 33 H -0.40 0.03 -0.43 -0.55 8.28 6.92 2dkyA11 THR 33 HA -0.46 0.19 0.93 -0.75 4.39 4.30 2dkyA11 THR 33 HB -2.44 0.04 -0.17 -0.04 4.32 1.72 2dkyA11 THR 33 HG23 -0.93 0.01 -0.02 -0.04 1.22 0.24 2dkyA11 GLY 34 H -0.37 0.12 0.02 -0.55 8.43 7.66 2dkyA11 GLY 34 HA2 -0.29 0.06 0.27 -0.51 4.01 3.54 2dkyA11 GLY 34 HA3 -0.54 0.14 0.64 -0.51 4.01 3.74 2dkyA11 PHE 35 H -0.24 0.16 0.20 -0.55 8.34 7.91 2dkyA11 PHE 35 HA -0.03 0.22 1.04 -0.75 4.62 5.09 2dkyA11 PHE 35 HB2 0.20 0.01 0.29 -0.04 3.15 3.61 2dkyA11 PHE 35 HB3 0.02 -0.12 0.15 -0.04 3.06 3.07 2dkyA11 PHE 35 HD2 0.03 -0.00 0.01 -0.04 7.28 7.28 2dkyA11 PHE 35 HE2 0.28 0.01 -0.04 -0.04 7.38 7.59 2dkyA11 PHE 35 HZ 0.19 -0.02 -0.03 -0.04 7.32 7.42 2dkyA11 PRO 36 HA 0.03 0.10 0.39 -0.51 4.44 4.45 2dkyA11 PRO 36 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2dkyA11 PRO 36 HB3 -0.02 0.12 0.10 -0.04 2.02 2.19 2dkyA11 PRO 36 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 2dkyA11 PRO 36 HG3 -0.03 0.11 0.05 -0.04 2.03 2.13 2dkyA11 PRO 36 HD2 0.01 0.12 0.29 -0.04 3.68 4.06 2dkyA11 PRO 36 HD3 -0.07 0.24 -0.24 -0.04 3.65 3.53 2dkyA11 GLN 37 H 0.01 0.20 -0.20 -0.55 8.47 7.94 2dkyA11 GLN 37 HA 0.02 0.13 0.46 -0.75 4.36 4.21 2dkyA11 GLN 37 HB2 -0.08 0.03 0.03 -0.04 2.15 2.10 2dkyA11 GLN 37 HB3 -0.04 0.07 0.08 -0.04 2.02 2.10 2dkyA11 GLN 37 HG2 -0.13 -0.07 0.04 -0.04 2.40 2.19 2dkyA11 GLN 37 HG3 -0.67 0.02 -0.14 -0.04 2.39 1.55 2dkyA11 GLN 37 HE21 -0.18 -0.02 0.00 -0.04 6.97 6.73 2dkyA11 GLN 37 HE22 0.23 0.04 -0.01 -0.04 7.69 7.91 2dkyA11 TYR 38 H 0.06 0.24 -0.34 -0.55 8.29 7.69 2dkyA11 TYR 38 HA 0.19 0.08 0.48 -0.75 4.56 4.56 2dkyA11 TYR 38 HB2 0.15 0.21 0.11 -0.04 3.06 3.49 2dkyA11 TYR 38 HB3 0.18 0.00 0.02 -0.04 2.98 3.14 2dkyA11 TYR 38 HD2 0.02 0.02 0.03 -0.04 7.15 7.18 2dkyA11 TYR 38 HE2 -0.58 0.02 -0.01 -0.04 6.85 6.23 2dkyA11 ALA 39 H 0.17 0.21 -0.45 -0.55 8.40 7.79 2dkyA11 ALA 39 HA 0.10 0.10 0.60 -0.75 4.34 4.38 2dkyA11 ALA 39 HB3 0.06 0.05 0.01 -0.04 1.41 1.50 2dkyA11 GLN 40 H 0.12 0.20 -0.32 -0.55 8.47 7.92 2dkyA11 GLN 40 HA 0.07 0.15 0.64 -0.75 4.36 4.47 2dkyA11 GLN 40 HB2 0.06 0.17 0.11 -0.04 2.15 2.44 2dkyA11 GLN 40 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2dkyA11 GLN 40 HG2 0.06 -0.01 -0.07 -0.04 2.40 2.33 2dkyA11 GLN 40 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 2dkyA11 GLN 40 HE21 0.04 0.01 -0.06 -0.04 6.97 6.92 2dkyA11 GLN 40 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2dkyA11 LEU 41 H 0.19 0.46 -0.05 -0.55 8.37 8.42 2dkyA11 LEU 41 HA 0.14 0.09 0.31 -0.75 4.35 4.12 2dkyA11 LEU 41 HB2 0.48 0.03 0.07 -0.04 1.64 2.17 2dkyA11 LEU 41 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.68 2dkyA11 LEU 41 HG 0.11 0.13 0.14 -0.04 1.64 1.97 2dkyA11 LEU 41 HD13 0.16 -0.04 -0.11 -0.04 0.93 0.90 2dkyA11 LEU 41 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 2dkyA11 TYR 42 H 0.35 0.19 -0.60 -0.55 8.29 7.68 2dkyA11 TYR 42 HA 0.17 -0.05 0.54 -0.75 4.56 4.47 2dkyA11 TYR 42 HB2 -0.66 -0.01 0.03 -0.04 3.06 2.38 2dkyA11 TYR 42 HB3 -0.17 0.10 -0.01 -0.04 2.98 2.87 2dkyA11 TYR 42 HD2 -0.54 -0.01 -0.24 -0.04 7.15 6.32 2dkyA11 TYR 42 HE2 -0.18 0.03 -0.10 -0.04 6.85 6.56 2dkyA11 GLU 43 H 0.12 0.16 -0.29 -0.55 8.60 8.04 2dkyA11 GLU 43 HA -0.15 0.05 0.41 -0.75 4.29 3.85 2dkyA11 GLU 43 HB2 0.04 0.04 0.25 -0.04 2.09 2.37 2dkyA11 GLU 43 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2dkyA11 GLU 43 HG2 0.05 -0.02 0.10 -0.04 2.34 2.43 2dkyA11 GLU 43 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2dkyA11 ASP 44 H 0.00 0.30 -0.55 -0.55 8.40 7.61 2dkyA11 ASP 44 HA 0.18 0.14 0.62 -0.75 4.63 4.82 2dkyA11 ASP 44 HB2 0.08 -0.02 -0.04 -0.04 2.71 2.69 2dkyA11 ASP 44 HB3 0.09 0.01 -0.09 -0.04 2.70 2.68 2dkyA11 PHE 45 H -0.32 0.30 -0.56 -0.55 8.34 7.21 2dkyA11 PHE 45 HA -0.18 0.02 0.31 -0.75 4.62 4.02 2dkyA11 PHE 45 HB2 -0.03 0.21 0.17 -0.04 3.15 3.46 2dkyA11 PHE 45 HB3 -0.06 -0.01 0.15 -0.04 3.06 3.09 2dkyA11 PHE 45 HD2 -0.06 0.01 -0.30 -0.04 7.28 6.89 2dkyA11 PHE 45 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 2dkyA11 PHE 45 HZ 0.00 -0.08 0.00 -0.04 7.32 7.20 2dkyA11 LEU 46 H 0.09 0.24 0.10 -0.55 8.37 8.26 2dkyA11 LEU 46 HA 0.07 0.21 0.74 -0.75 4.35 4.62 2dkyA11 LEU 46 HB2 0.10 0.04 0.05 -0.04 1.64 1.79 2dkyA11 LEU 46 HB3 0.02 -0.07 -0.03 -0.04 1.64 1.51 2dkyA11 LEU 46 HG 0.09 0.03 -0.28 -0.04 1.64 1.44 2dkyA11 LEU 46 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.87 2dkyA11 LEU 46 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2dkyA11 PHE 47 H 0.31 -0.05 -0.04 -0.55 8.34 8.00 2dkyA11 PHE 47 HA 0.04 -0.07 -0.09 -0.75 4.62 3.75 2dkyA11 PHE 47 HB2 -0.04 0.02 0.00 -0.04 3.15 3.09 2dkyA11 PHE 47 HB3 0.07 0.08 -0.08 -0.04 3.06 3.08 2dkyA11 PHE 47 HD2 0.09 0.01 -0.30 -0.04 7.28 7.04 2dkyA11 PHE 47 HE2 0.10 0.01 -0.02 -0.04 7.38 7.43 2dkyA11 PHE 47 HZ 0.08 -0.00 0.01 -0.04 7.32 7.37 2dkyA11 PRO 48 HA 0.36 -0.04 0.34 -0.51 4.44 4.59 2dkyA11 PRO 48 HB2 0.04 0.02 0.09 -0.04 2.28 2.40 2dkyA11 PRO 48 HB3 0.14 0.23 0.37 -0.04 2.02 2.72 2dkyA11 PRO 48 HG2 0.02 0.00 0.09 -0.04 2.03 2.11 2dkyA11 PRO 48 HG3 0.05 0.04 0.19 -0.04 2.03 2.28 2dkyA11 PRO 48 HD2 0.05 0.17 0.33 -0.04 3.68 4.20 2dkyA11 PRO 48 HD3 0.09 -0.01 0.27 -0.04 3.65 3.96 2dkyA11 ILE 49 H -0.29 0.07 0.11 -0.55 8.25 7.59 2dkyA11 ILE 49 HA -0.25 0.33 0.84 -0.75 4.18 4.35 2dkyA11 ILE 49 HB -0.28 -0.05 0.07 -0.04 1.89 1.59 2dkyA11 ILE 49 HG12 -0.60 -0.01 -0.04 -0.04 1.49 0.80 2dkyA11 ILE 49 HG13 -0.19 -0.06 -0.52 -0.04 1.21 0.40 2dkyA11 ILE 49 HG23 -1.50 0.04 -0.25 -0.04 0.93 -0.82 2dkyA11 ILE 49 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 2dkyA11 ASP 50 H -0.11 0.20 0.08 -0.55 8.40 8.02 2dkyA11 ASP 50 HA -0.04 0.14 0.64 -0.75 4.63 4.61 2dkyA11 ASP 50 HB2 -0.02 0.04 0.19 -0.04 2.71 2.87 2dkyA11 ASP 50 HB3 -0.02 -0.14 0.04 -0.04 2.70 2.54 2dkyA11 ILE 51 H -0.04 0.34 0.20 -0.55 8.25 8.20 2dkyA11 ILE 51 HA -0.07 0.09 0.38 -0.75 4.18 3.84 2dkyA11 ILE 51 HB -0.03 -0.06 0.18 -0.04 1.89 1.94 2dkyA11 ILE 51 HG12 -0.02 0.13 0.09 -0.04 1.49 1.66 2dkyA11 ILE 51 HG13 -0.01 0.04 0.02 -0.04 1.21 1.21 2dkyA11 ILE 51 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 2dkyA11 ILE 51 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2dkyA11 SER 52 H -0.02 0.16 0.04 -0.55 8.46 8.09 2dkyA11 SER 52 HA -0.02 0.09 0.30 -0.75 4.49 4.11 2dkyA11 SER 52 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 2dkyA11 SER 52 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2dkyA11 LEU 53 H -0.01 0.01 -0.77 -0.55 8.37 7.05 2dkyA11 LEU 53 HA 0.02 0.05 0.43 -0.75 4.35 4.10 2dkyA11 LEU 53 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 2dkyA11 LEU 53 HB3 0.04 0.03 -0.05 -0.04 1.64 1.61 2dkyA11 LEU 53 HG 0.01 0.04 0.01 -0.04 1.64 1.65 2dkyA11 LEU 53 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 2dkyA11 LEU 53 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 2dkyA11 VAL 54 H -0.01 0.47 0.05 -0.55 8.24 8.20 2dkyA11 VAL 54 HA 0.07 -0.03 0.32 -0.75 4.13 3.73 2dkyA11 VAL 54 HB -0.11 0.14 0.10 -0.04 2.12 2.21 2dkyA11 VAL 54 HG13 -0.36 -0.02 -0.05 -0.04 0.97 0.49 2dkyA11 VAL 54 HG23 -0.10 -0.02 0.06 -0.04 0.95 0.85 2dkyA11 LYS 55 H -0.01 0.26 -0.85 -0.55 8.42 7.26 2dkyA11 LYS 55 HA -0.02 0.09 0.39 -0.75 4.32 4.02 2dkyA11 LYS 55 HB2 -0.01 0.16 0.09 -0.04 1.87 2.07 2dkyA11 LYS 55 HB3 -0.02 -0.01 -0.07 -0.04 1.79 1.66 2dkyA11 LYS 55 HG2 -0.05 -0.01 -0.12 -0.04 1.46 1.23 2dkyA11 LYS 55 HG3 -0.05 0.01 -0.13 -0.04 1.46 1.25 2dkyA11 LYS 55 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 2dkyA11 LYS 55 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.58 2dkyA11 LYS 55 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2dkyA11 LYS 55 HE3 -0.05 0.01 -0.13 -0.04 2.99 2.78 2dkyA11 ARG 56 H 0.03 0.32 0.14 -0.55 8.46 8.39 2dkyA11 ARG 56 HA 0.04 0.03 0.38 -0.75 4.34 4.03 2dkyA11 ARG 56 HB2 0.04 -0.01 0.18 -0.04 1.90 2.07 2dkyA11 ARG 56 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 2dkyA11 ARG 56 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 2dkyA11 ARG 56 HG3 0.02 0.18 0.10 -0.04 1.67 1.92 2dkyA11 ARG 56 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 2dkyA11 ARG 56 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2dkyA11 GLU 57 H 0.11 0.66 -0.19 -0.55 8.60 8.63 2dkyA11 GLU 57 HA 0.08 0.07 0.47 -0.75 4.29 4.16 2dkyA11 GLU 57 HB2 0.27 0.03 -0.06 -0.04 2.09 2.30 2dkyA11 GLU 57 HB3 0.18 -0.01 -0.08 -0.04 1.99 2.04 2dkyA11 GLU 57 HG2 0.06 0.02 -0.00 -0.04 2.34 2.38 2dkyA11 GLU 57 HG3 0.08 -0.03 -0.06 -0.04 2.34 2.29 2dkyA11 HIS 58 H 0.29 0.39 -0.31 -0.55 8.41 8.23 2dkyA11 HIS 58 HA 0.36 0.11 0.85 -0.75 4.63 5.20 2dkyA11 HIS 58 HB2 -0.12 0.24 0.24 -0.04 3.26 3.58 2dkyA11 HIS 58 HB3 -0.38 -0.14 0.22 -0.04 3.20 2.86 2dkyA11 HIS 58 HD2 0.29 -0.03 0.02 -0.04 6.97 7.21 2dkyA11 HIS 58 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 2dkyA11 ASP 59 H 0.12 0.27 -0.62 -0.55 8.40 7.63 2dkyA11 ASP 59 HA -0.02 0.03 0.40 -0.75 4.63 4.28 2dkyA11 ASP 59 HB2 0.03 -0.02 0.06 -0.04 2.71 2.75 2dkyA11 ASP 59 HB3 0.07 0.07 0.07 -0.04 2.70 2.87 2dkyA11 PHE 60 H 0.18 0.01 -0.59 -0.55 8.34 7.39 2dkyA11 PHE 60 HA 0.04 0.06 0.42 -0.75 4.62 4.39 2dkyA11 PHE 60 HB2 0.04 -0.02 0.02 -0.04 3.15 3.14 2dkyA11 PHE 60 HB3 0.02 0.01 0.07 -0.04 3.06 3.12 2dkyA11 PHE 60 HD2 0.04 0.04 -0.08 -0.04 7.28 7.23 2dkyA11 PHE 60 HE2 -0.02 0.00 0.02 -0.04 7.38 7.35 2dkyA11 PHE 60 HZ 0.38 -0.01 0.02 -0.04 7.32 7.66 2dkyA11 LEU 61 H -1.19 0.19 -0.19 -0.55 8.37 6.63 2dkyA11 LEU 61 HA -0.10 -0.03 0.32 -0.75 4.35 3.78 2dkyA11 LEU 61 HB2 -0.35 0.26 0.07 -0.04 1.64 1.58 2dkyA11 LEU 61 HB3 -0.10 -0.15 0.06 -0.04 1.64 1.41 2dkyA11 LEU 61 HG -1.02 -0.01 0.07 -0.04 1.64 0.64 2dkyA11 LEU 61 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2dkyA11 LEU 61 HD23 0.23 -0.02 0.03 -0.04 0.89 1.09 2dkyA11 ASP 62 H 0.01 0.00 0.18 -0.55 8.40 8.04 2dkyA11 ASP 62 HA 0.01 0.33 0.72 -0.75 4.63 4.93 2dkyA11 ASP 62 HB2 0.04 -0.10 0.15 -0.04 2.71 2.77 2dkyA11 ASP 62 HB3 0.02 -0.11 0.17 -0.04 2.70 2.75 2dkyA11 ARG 63 H 0.01 0.22 0.17 -0.55 8.46 8.31 2dkyA11 ARG 63 HA -0.01 0.14 0.36 -0.75 4.34 4.08 2dkyA11 ARG 63 HB2 -0.00 0.10 0.14 -0.04 1.90 2.10 2dkyA11 ARG 63 HB3 0.00 -0.05 0.16 -0.04 1.80 1.87 2dkyA11 ARG 63 HG2 -0.00 -0.01 -0.27 -0.04 1.67 1.34 2dkyA11 ARG 63 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 2dkyA11 ARG 63 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2dkyA11 ARG 63 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 2dkyA11 ASP 64 H 0.01 0.09 -0.12 -0.55 8.40 7.84 2dkyA11 ASP 64 HA 0.00 0.11 0.39 -0.75 4.63 4.38 2dkyA11 ASP 64 HB2 0.02 0.04 0.10 -0.04 2.71 2.82 2dkyA11 ASP 64 HB3 0.03 -0.05 0.07 -0.04 2.70 2.72 2dkyA11 ALA 65 H 0.04 0.02 -0.22 -0.55 8.40 7.69 2dkyA11 ALA 65 HA 0.12 0.07 0.37 -0.75 4.34 4.15 2dkyA11 ALA 65 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 2dkyA11 ILE 66 H -0.01 0.71 -0.17 -0.55 8.25 8.24 2dkyA11 ILE 66 HA -0.06 0.01 0.34 -0.75 4.18 3.72 2dkyA11 ILE 66 HB -0.03 0.04 0.05 -0.04 1.89 1.91 2dkyA11 ILE 66 HG12 -0.08 -0.02 -0.18 -0.04 1.49 1.17 2dkyA11 ILE 66 HG13 -0.07 0.07 -0.17 -0.04 1.21 1.00 2dkyA11 ILE 66 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 2dkyA11 ILE 66 HD13 -0.12 0.06 -0.05 -0.04 0.88 0.72 2dkyA11 GLU 67 H -0.02 0.71 -0.08 -0.55 8.60 8.66 2dkyA11 GLU 67 HA -0.04 -0.02 0.34 -0.75 4.29 3.81 2dkyA11 GLU 67 HB2 -0.02 0.12 0.23 -0.04 2.09 2.38 2dkyA11 GLU 67 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.86 2dkyA11 GLU 67 HG2 -0.02 0.03 0.08 -0.04 2.34 2.38 2dkyA11 GLU 67 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 2dkyA11 ALA 68 H -0.02 0.56 -0.16 -0.55 8.40 8.23 2dkyA11 ALA 68 HA -0.13 0.02 0.46 -0.75 4.34 3.94 2dkyA11 ALA 68 HB3 -0.08 0.05 0.07 -0.04 1.41 1.41 2dkyA11 LEU 69 H 0.02 0.74 0.04 -0.55 8.37 8.63 2dkyA11 LEU 69 HA 0.12 -0.03 0.35 -0.75 4.35 4.03 2dkyA11 LEU 69 HB2 0.14 -0.02 0.10 -0.04 1.64 1.82 2dkyA11 LEU 69 HB3 -0.04 0.14 0.21 -0.04 1.64 1.91 2dkyA11 LEU 69 HG -0.23 -0.03 -0.35 -0.04 1.64 0.99 2dkyA11 LEU 69 HD13 -0.26 -0.03 0.02 -0.04 0.93 0.61 2dkyA11 LEU 69 HD23 -0.35 -0.00 -0.06 -0.04 0.89 0.44 2dkyA11 CYS 70 H -0.09 0.69 -0.38 -0.55 8.50 8.17 2dkyA11 CYS 70 HA -0.12 -0.08 0.46 -0.75 4.58 4.09 2dkyA11 CYS 70 HB2 -0.08 0.01 0.04 -0.04 2.97 2.90 2dkyA11 CYS 70 HB3 -0.08 0.25 0.10 -0.04 2.97 3.20 2dkyA11 ARG 71 H -0.13 0.48 -0.07 -0.55 8.46 8.20 2dkyA11 ARG 71 HA -0.10 -0.04 0.38 -0.75 4.34 3.82 2dkyA11 ARG 71 HB2 -0.22 0.16 0.17 -0.04 1.90 1.96 2dkyA11 ARG 71 HB3 -0.15 -0.07 0.10 -0.04 1.80 1.63 2dkyA11 ARG 71 HG2 -0.10 0.26 0.23 -0.04 1.67 2.02 2dkyA11 ARG 71 HG3 -0.12 -0.09 0.06 -0.04 1.67 1.47 2dkyA11 ARG 71 HD2 -0.09 -0.02 0.05 -0.04 3.22 3.11 2dkyA11 ARG 71 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.10 2dkyA11 ARG 72 H -0.20 0.39 -0.63 -0.55 8.46 7.47 2dkyA11 ARG 72 HA -0.18 0.11 0.68 -0.75 4.34 4.20 2dkyA11 ARG 72 HB2 -0.04 0.07 0.10 -0.04 1.90 2.00 2dkyA11 ARG 72 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 2dkyA11 ARG 72 HG2 -0.57 0.19 -0.05 -0.04 1.67 1.20 2dkyA11 ARG 72 HG3 -1.37 -0.04 -0.03 -0.04 1.67 0.19 2dkyA11 ARG 72 HD2 -0.44 -0.01 -0.04 -0.04 3.22 2.68 2dkyA11 ARG 72 HD3 -0.47 -0.03 -0.27 -0.04 3.22 2.42 2dkyA11 LEU 73 H -0.10 0.44 0.14 -0.55 8.37 8.30 2dkyA11 LEU 73 HA 0.08 0.03 0.42 -0.75 4.35 4.12 2dkyA11 LEU 73 HB2 -0.07 0.03 0.21 -0.04 1.64 1.77 2dkyA11 LEU 73 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2dkyA11 LEU 73 HG -0.22 0.35 0.14 -0.04 1.64 1.87 2dkyA11 LEU 73 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.49 2dkyA11 LEU 73 HD23 -0.48 -0.01 0.01 -0.04 0.89 0.37 2dkyA11 ASN 74 H -0.04 0.72 -0.00 -0.55 8.53 8.66 2dkyA11 ASN 74 HA 0.03 -0.02 0.40 -0.75 4.76 4.41 2dkyA11 ASN 74 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.84 2dkyA11 ASN 74 HB3 -0.03 0.06 0.08 -0.04 2.79 2.86 2dkyA11 ASN 74 HD21 -0.07 0.01 -0.10 -0.04 7.03 6.83 2dkyA11 ASN 74 HD22 -0.07 0.07 0.10 -0.04 7.74 7.80 2dkyA11 THR 75 H -0.06 0.28 -0.48 -0.55 8.28 7.48 2dkyA11 THR 75 HA -0.04 -0.00 0.38 -0.75 4.39 3.97 2dkyA11 THR 75 HB -0.11 0.21 0.20 -0.04 4.32 4.58 2dkyA11 THR 75 HG23 -0.09 -0.02 0.02 -0.04 1.22 1.09 2dkyA11 LEU 76 H -0.05 0.43 -0.31 -0.55 8.37 7.89 2dkyA11 LEU 76 HA -0.10 0.10 0.65 -0.75 4.35 4.25 2dkyA11 LEU 76 HB2 -0.43 0.07 0.13 -0.04 1.64 1.37 2dkyA11 LEU 76 HB3 -0.61 -0.05 0.05 -0.04 1.64 0.99 2dkyA11 LEU 76 HG -0.25 0.17 0.06 -0.04 1.64 1.58 2dkyA11 LEU 76 HD13 -0.44 -0.04 -0.05 -0.04 0.93 0.36 2dkyA11 LEU 76 HD23 -0.65 0.02 0.05 -0.04 0.89 0.27 2dkyA11 ASN 77 H 0.13 0.54 0.03 -0.55 8.53 8.69 2dkyA11 ASN 77 HA 0.35 -0.13 0.45 -0.75 4.76 4.68 2dkyA11 ASN 77 HB2 0.08 0.15 0.28 -0.04 2.88 3.36 2dkyA11 ASN 77 HB3 0.08 0.00 0.06 -0.04 2.79 2.89 2dkyA11 ASN 77 HD21 0.33 0.52 0.05 -0.04 7.03 7.90 2dkyA11 ASN 77 HD22 0.13 -0.11 -0.09 -0.04 7.74 7.63 2dkyA11 LYS 78 H 0.06 0.30 -0.49 -0.55 8.42 7.74 2dkyA11 LYS 78 HA 0.06 0.14 0.82 -0.75 4.32 4.59 2dkyA11 LYS 78 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2dkyA11 LYS 78 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 2dkyA11 LYS 78 HG2 0.01 0.15 0.11 -0.04 1.46 1.70 2dkyA11 LYS 78 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 2dkyA11 LYS 78 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 2dkyA11 LYS 78 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2dkyA11 LYS 78 HE2 -0.02 0.08 0.07 -0.04 2.99 3.08 2dkyA11 LYS 78 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2dkyA11 CYS 79 H 0.04 0.34 0.04 -0.55 8.50 8.37 2dkyA11 CYS 79 HA 0.05 -0.04 0.38 -0.75 4.58 4.22 2dkyA11 CYS 79 HB2 0.00 0.09 0.30 -0.04 2.97 3.32 2dkyA11 CYS 79 HB3 0.06 0.07 0.16 -0.04 2.97 3.21 2dkyA11 ALA 80 H 0.12 0.13 -1.02 -0.55 8.40 7.09 2dkyA11 ALA 80 HA 0.05 0.15 0.71 -0.75 4.34 4.49 2dkyA11 ALA 80 HB3 0.13 0.02 -0.13 -0.04 1.41 1.39 2dkyA11 VAL 81 H 0.10 0.23 -0.05 -0.55 8.24 7.97 2dkyA11 VAL 81 HA 0.05 0.09 0.35 -0.75 4.13 3.87 2dkyA11 VAL 81 HB 0.06 0.05 0.24 -0.04 2.12 2.43 2dkyA11 VAL 81 HG13 0.05 -0.02 0.18 -0.04 0.97 1.14 2dkyA11 VAL 81 HG23 0.03 -0.04 0.03 -0.04 0.95 0.94 2dkyA11 MET 82 H 0.05 0.35 -0.76 -0.55 8.47 7.57 2dkyA11 MET 82 HA 0.03 -0.11 0.28 -0.75 4.52 3.97 2dkyA11 MET 82 HB2 0.05 0.18 -0.13 -0.04 2.15 2.21 2dkyA11 MET 82 HB3 0.04 -0.02 -0.10 -0.04 2.03 1.90 2dkyA11 MET 82 HG2 0.04 0.28 -0.06 -0.04 2.63 2.84 2dkyA11 MET 82 HG3 0.03 -0.10 -0.03 -0.04 2.56 2.42 2dkyA11 MET 82 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 2dkyA11 LYS 83 H 0.05 0.66 -0.28 -0.55 8.42 8.29 2dkyA11 LYS 83 HA 0.04 -0.06 0.31 -0.75 4.32 3.85 2dkyA11 LYS 83 HB2 0.06 0.00 0.11 -0.04 1.87 2.00 2dkyA11 LYS 83 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 2dkyA11 LYS 83 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 2dkyA11 LYS 83 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 2dkyA11 LYS 83 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.50 2dkyA11 LYS 83 HD3 0.01 0.03 -0.53 -0.04 1.68 1.15 2dkyA11 LYS 83 HE2 -0.01 -0.09 -0.08 -0.04 2.99 2.77 2dkyA11 LYS 83 HE3 -0.03 0.08 -0.03 -0.04 2.99 2.98 2dkyA11 LEU 84 H 0.03 0.58 -0.41 -0.55 8.37 8.01 2dkyA11 LEU 84 HA 0.01 -0.02 0.51 -0.75 4.35 4.10 2dkyA11 LEU 84 HB2 0.02 0.04 0.20 -0.04 1.64 1.85 2dkyA11 LEU 84 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 2dkyA11 LEU 84 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2dkyA11 LEU 84 HD13 0.03 -0.00 0.08 -0.04 0.93 0.99 2dkyA11 LEU 84 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2dkyA11 GLU 85 H 0.02 0.02 0.08 -0.55 8.60 8.18 2dkyA11 GLU 85 HA 0.01 -0.07 0.36 -0.75 4.29 3.83 2dkyA11 GLU 85 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 2dkyA11 GLU 85 HB3 0.02 0.03 0.00 -0.04 1.99 1.99 2dkyA11 GLU 85 HG2 0.01 -0.02 0.13 -0.04 2.34 2.42 2dkyA11 GLU 85 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2dkyA11 SER 86 H 0.01 0.15 0.24 -0.55 8.46 8.31 2dkyA11 SER 86 HA 0.01 0.09 0.56 -0.75 4.49 4.40 2dkyA11 SER 86 HB2 0.01 0.33 -0.18 -0.04 3.95 4.07 2dkyA11 SER 86 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 2dkyA11 GLY 87 H 0.01 0.08 0.22 -0.55 8.43 8.19 2dkyA11 GLY 87 HA2 0.01 0.24 0.98 -0.51 4.01 4.73 2dkyA11 GLY 87 HA3 0.01 -0.13 0.41 -0.51 4.01 3.78 2dkyA11 PRO 88 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2dkyA11 PRO 88 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2dkyA11 PRO 88 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2dkyA11 PRO 88 HG2 0.00 0.01 -0.07 -0.04 2.03 1.93 2dkyA11 PRO 88 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2dkyA11 PRO 88 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2dkyA11 PRO 88 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 2dkyA11 SER 89 H 0.00 0.16 0.07 -0.55 8.46 8.15 2dkyA11 SER 89 HA 0.00 0.13 0.75 -0.75 4.49 4.63 2dkyA11 SER 89 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2dkyA11 SER 89 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2dkyA11 SER 90 H 0.00 0.25 0.08 -0.55 8.46 8.25 2dkyA11 SER 90 HA 0.00 0.05 0.28 -0.75 4.49 4.06 2dkyA11 SER 90 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 2dkyA11 SER 90 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 2dkyA11 GLY 91 H 0.00 0.01 -0.28 -0.55 8.43 7.61 2dkyA11 GLY 91 HA2 0.00 0.03 0.10 -0.51 4.01 3.63 2dkyA11 GLY 91 HA3 0.00 0.28 0.75 -0.51 4.01 4.53