============================================================================= 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 8.323 17.665 -23.753 -99.200 -91.000 TRP6 29 1.020 6.497 17.584 -22.262 -99.200 -91.000 PHE 35 1.000 4.963 18.162 -15.772 -99.200 -91.000 TYR 38 0.840 2.842 13.046 -15.964 -99.200 -91.000 TYR 42 0.840 6.795 3.409 -22.403 -99.200 -91.000 PHE 45 1.000 8.766 -2.468 -19.179 -99.200 -91.000 PHE 47 1.000 2.671 6.255 -19.589 -99.200 -91.000 HIS 58 0.900 0.595 17.640 -12.995 -99.200 -91.000 PHE 60 1.000 0.094 23.423 -12.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkyA4 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2dkyA4 GLY 1 HA3 0.00 -0.07 0.20 -0.51 4.01 3.64 2dkyA4 SER 2 H 0.00 0.19 0.07 -0.55 8.46 8.18 2dkyA4 SER 2 HA 0.01 0.08 0.65 -0.75 4.49 4.47 2dkyA4 SER 2 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 2dkyA4 SER 2 HB3 0.01 0.04 -0.11 -0.04 3.93 3.83 2dkyA4 SER 3 H 0.01 0.15 0.09 -0.55 8.46 8.16 2dkyA4 SER 3 HA 0.01 0.07 0.69 -0.75 4.49 4.49 2dkyA4 SER 3 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2dkyA4 SER 3 HB3 0.01 0.00 0.17 -0.04 3.93 4.07 2dkyA4 GLY 4 H 0.01 0.14 0.18 -0.55 8.43 8.22 2dkyA4 GLY 4 HA2 0.01 -0.04 0.34 -0.51 4.01 3.82 2dkyA4 GLY 4 HA3 0.01 0.24 0.85 -0.51 4.01 4.61 2dkyA4 SER 5 H 0.01 0.14 0.15 -0.55 8.46 8.22 2dkyA4 SER 5 HA 0.01 0.16 0.91 -0.75 4.49 4.82 2dkyA4 SER 5 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 2dkyA4 SER 5 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 2dkyA4 SER 6 H 0.01 0.06 0.13 -0.55 8.46 8.12 2dkyA4 SER 6 HA 0.01 0.07 0.30 -0.75 4.49 4.12 2dkyA4 SER 6 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2dkyA4 SER 6 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2dkyA4 GLY 7 H 0.02 0.13 0.06 -0.55 8.43 8.08 2dkyA4 GLY 7 HA2 0.02 0.20 0.91 -0.51 4.01 4.63 2dkyA4 GLY 7 HA3 0.03 0.05 0.33 -0.51 4.01 3.92 2dkyA4 MET 8 H 0.00 0.18 0.00 -0.55 8.47 8.11 2dkyA4 MET 8 HA -0.01 0.12 0.74 -0.75 4.52 4.61 2dkyA4 MET 8 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 2dkyA4 MET 8 HB3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dkyA4 MET 8 HG2 -0.03 -0.02 -0.30 -0.04 2.63 2.24 2dkyA4 MET 8 HG3 -0.02 0.01 -0.03 -0.04 2.56 2.48 2dkyA4 MET 8 HE3 -0.02 0.00 -0.05 -0.04 2.10 1.98 2dkyA4 CYS 9 H -0.03 0.20 0.12 -0.55 8.50 8.24 2dkyA4 CYS 9 HA -0.15 0.16 0.86 -0.75 4.58 4.70 2dkyA4 CYS 9 HB2 -0.11 0.09 -0.17 -0.04 2.97 2.74 2dkyA4 CYS 9 HB3 -0.08 -0.01 0.16 -0.04 2.97 3.00 2dkyA4 ARG 10 H -0.11 0.22 -0.02 -0.55 8.46 7.99 2dkyA4 ARG 10 HA -0.06 0.23 0.92 -0.75 4.34 4.68 2dkyA4 ARG 10 HB2 -0.05 -0.00 0.11 -0.04 1.90 1.91 2dkyA4 ARG 10 HB3 -0.04 0.01 0.18 -0.04 1.80 1.91 2dkyA4 ARG 10 HG2 -0.03 0.08 -0.03 -0.04 1.67 1.65 2dkyA4 ARG 10 HG3 -0.03 -0.06 -0.17 -0.04 1.67 1.37 2dkyA4 ARG 10 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2dkyA4 ARG 10 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2dkyA4 LYS 11 H -0.13 0.25 -0.18 -0.55 8.42 7.81 2dkyA4 LYS 11 HA -0.07 0.17 0.94 -0.75 4.32 4.61 2dkyA4 LYS 11 HB2 -0.23 0.01 0.04 -0.04 1.87 1.64 2dkyA4 LYS 11 HB3 -0.10 0.02 -0.04 -0.04 1.79 1.63 2dkyA4 LYS 11 HG2 -0.12 0.04 -0.04 -0.04 1.46 1.30 2dkyA4 LYS 11 HG3 -0.19 -0.14 -0.31 -0.04 1.46 0.78 2dkyA4 LYS 11 HD2 -0.67 -0.01 -0.03 -0.04 1.69 0.94 2dkyA4 LYS 11 HD3 -0.21 0.04 -0.02 -0.04 1.68 1.45 2dkyA4 LYS 11 HE2 -0.22 -0.09 -0.03 -0.04 2.99 2.61 2dkyA4 LYS 11 HE3 -0.35 0.09 0.00 -0.04 2.99 2.70 2dkyA4 LYS 12 H -0.03 0.17 0.04 -0.55 8.42 8.04 2dkyA4 LYS 12 HA -0.01 0.21 0.95 -0.75 4.32 4.73 2dkyA4 LYS 12 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 2dkyA4 LYS 12 HB3 -0.00 0.02 0.13 -0.04 1.79 1.90 2dkyA4 LYS 12 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.42 2dkyA4 LYS 12 HG3 -0.02 -0.03 -0.33 -0.04 1.46 1.05 2dkyA4 LYS 12 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2dkyA4 LYS 12 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2dkyA4 LYS 12 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2dkyA4 LYS 12 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2dkyA4 PRO 13 HA 0.02 0.11 0.43 -0.51 4.44 4.49 2dkyA4 PRO 13 HB2 0.05 0.08 -0.03 -0.04 2.28 2.34 2dkyA4 PRO 13 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 2dkyA4 PRO 13 HG2 0.05 -0.06 -0.02 -0.04 2.03 1.95 2dkyA4 PRO 13 HG3 0.08 0.07 -0.00 -0.04 2.03 2.14 2dkyA4 PRO 13 HD2 0.02 0.15 0.14 -0.04 3.68 3.95 2dkyA4 PRO 13 HD3 0.00 0.08 -0.40 -0.04 3.65 3.29 2dkyA4 ASP 14 H 0.03 0.17 0.09 -0.55 8.40 8.14 2dkyA4 ASP 14 HA 0.02 0.16 0.80 -0.75 4.63 4.86 2dkyA4 ASP 14 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 2dkyA4 ASP 14 HB3 0.01 -0.08 0.10 -0.04 2.70 2.69 2dkyA4 THR 15 H 0.01 0.21 0.16 -0.55 8.28 8.11 2dkyA4 THR 15 HA 0.01 0.03 0.37 -0.75 4.39 4.04 2dkyA4 THR 15 HB 0.01 -0.10 0.22 -0.04 4.32 4.41 2dkyA4 THR 15 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 2dkyA4 MET 16 H 0.03 0.16 -0.63 -0.55 8.47 7.48 2dkyA4 MET 16 HA 0.05 0.12 0.29 -0.75 4.52 4.23 2dkyA4 MET 16 HB2 0.05 0.03 -0.01 -0.04 2.15 2.19 2dkyA4 MET 16 HB3 0.04 0.13 -0.09 -0.04 2.03 2.08 2dkyA4 MET 16 HG2 0.03 -0.00 -0.03 -0.04 2.63 2.59 2dkyA4 MET 16 HG3 0.03 -0.05 -0.15 -0.04 2.56 2.35 2dkyA4 MET 16 HE3 0.03 0.03 0.00 -0.04 2.10 2.12 2dkyA4 ILE 17 H 0.02 0.03 -0.41 -0.55 8.25 7.34 2dkyA4 ILE 17 HA 0.02 0.11 0.37 -0.75 4.18 3.93 2dkyA4 ILE 17 HB 0.01 -0.07 0.03 -0.04 1.89 1.82 2dkyA4 ILE 17 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 2dkyA4 ILE 17 HG13 0.02 0.04 -0.01 -0.04 1.21 1.22 2dkyA4 ILE 17 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 2dkyA4 ILE 17 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2dkyA4 LEU 18 H 0.01 0.11 -0.19 -0.55 8.37 7.75 2dkyA4 LEU 18 HA -0.00 0.07 0.48 -0.75 4.35 4.15 2dkyA4 LEU 18 HB2 0.00 -0.06 0.13 -0.04 1.64 1.67 2dkyA4 LEU 18 HB3 0.01 0.09 0.18 -0.04 1.64 1.87 2dkyA4 LEU 18 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 2dkyA4 LEU 18 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2dkyA4 LEU 18 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.67 2dkyA4 THR 19 H 0.02 0.61 0.05 -0.55 8.28 8.41 2dkyA4 THR 19 HA -0.00 -0.03 0.40 -0.75 4.39 4.01 2dkyA4 THR 19 HB 0.06 0.02 0.14 -0.04 4.32 4.49 2dkyA4 THR 19 HG23 0.08 -0.03 0.05 -0.04 1.22 1.28 2dkyA4 GLN 20 H 0.03 0.56 -0.09 -0.55 8.47 8.42 2dkyA4 GLN 20 HA 0.02 -0.03 0.30 -0.75 4.36 3.90 2dkyA4 GLN 20 HB2 0.04 0.17 0.15 -0.04 2.15 2.46 2dkyA4 GLN 20 HB3 0.01 0.08 0.05 -0.04 2.02 2.11 2dkyA4 GLN 20 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.23 2dkyA4 GLN 20 HG3 0.02 -0.04 0.05 -0.04 2.39 2.39 2dkyA4 GLN 20 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2dkyA4 GLN 20 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2dkyA4 ILE 21 H -0.01 0.30 -0.62 -0.55 8.25 7.37 2dkyA4 ILE 21 HA -0.02 -0.01 0.41 -0.75 4.18 3.81 2dkyA4 ILE 21 HB -0.02 0.16 0.26 -0.04 1.89 2.24 2dkyA4 ILE 21 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.42 2dkyA4 ILE 21 HG13 -0.01 0.16 0.13 -0.04 1.21 1.46 2dkyA4 ILE 21 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2dkyA4 ILE 21 HD13 -0.01 -0.04 0.06 -0.04 0.88 0.86 2dkyA4 GLU 22 H -0.04 0.36 0.13 -0.55 8.60 8.51 2dkyA4 GLU 22 HA -0.07 -0.01 0.40 -0.75 4.29 3.86 2dkyA4 GLU 22 HB2 -0.05 0.07 0.25 -0.04 2.09 2.31 2dkyA4 GLU 22 HB3 -0.08 -0.00 0.03 -0.04 1.99 1.89 2dkyA4 GLU 22 HG2 -0.04 0.01 0.09 -0.04 2.34 2.36 2dkyA4 GLU 22 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.30 2dkyA4 ALA 23 H -0.12 0.47 -0.02 -0.55 8.40 8.18 2dkyA4 ALA 23 HA -0.35 -0.04 0.30 -0.75 4.34 3.49 2dkyA4 ALA 23 HB3 -0.51 0.03 -0.06 -0.04 1.41 0.82 2dkyA4 LYS 24 H -0.13 0.59 -0.29 -0.55 8.42 8.04 2dkyA4 LYS 24 HA -0.10 -0.10 0.38 -0.75 4.32 3.75 2dkyA4 LYS 24 HB2 -0.04 -0.01 0.18 -0.04 1.87 1.97 2dkyA4 LYS 24 HB3 -0.05 0.24 0.34 -0.04 1.79 2.28 2dkyA4 LYS 24 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2dkyA4 LYS 24 HG3 -0.02 -0.02 -0.32 -0.04 1.46 1.05 2dkyA4 LYS 24 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2dkyA4 LYS 24 HD3 -0.02 -0.08 0.09 -0.04 1.68 1.63 2dkyA4 LYS 24 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 2dkyA4 LYS 24 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dkyA4 GLU 25 H -0.07 0.66 -0.10 -0.55 8.60 8.55 2dkyA4 GLU 25 HA 0.00 -0.04 0.39 -0.75 4.29 3.89 2dkyA4 GLU 25 HB2 -0.07 0.17 0.20 -0.04 2.09 2.35 2dkyA4 GLU 25 HB3 -0.03 -0.09 0.04 -0.04 1.99 1.87 2dkyA4 GLU 25 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.26 2dkyA4 GLU 25 HG3 -0.04 0.36 0.10 -0.04 2.34 2.72 2dkyA4 ALA 26 H -0.11 0.48 -0.12 -0.55 8.40 8.10 2dkyA4 ALA 26 HA -0.03 -0.02 0.44 -0.75 4.34 3.98 2dkyA4 ALA 26 HB3 -0.17 0.02 0.13 -0.04 1.41 1.34 2dkyA4 CYS 27 H -0.13 0.73 0.02 -0.55 8.50 8.57 2dkyA4 CYS 27 HA 0.04 -0.09 0.35 -0.75 4.58 4.13 2dkyA4 CYS 27 HB2 -0.07 0.13 0.17 -0.04 2.97 3.17 2dkyA4 CYS 27 HB3 -0.00 -0.02 0.02 -0.04 2.97 2.92 2dkyA4 ASP 28 H 0.02 0.73 -0.02 -0.55 8.40 8.58 2dkyA4 ASP 28 HA 0.04 -0.03 0.32 -0.75 4.63 4.20 2dkyA4 ASP 28 HB2 0.03 0.13 0.12 -0.04 2.71 2.95 2dkyA4 ASP 28 HB3 0.08 0.08 0.04 -0.04 2.70 2.86 2dkyA4 TRP 29 H 0.24 0.46 -0.48 -0.55 7.97 7.64 2dkyA4 TRP 29 HA 0.01 0.05 0.44 -0.75 4.62 4.37 2dkyA4 TRP 29 HB2 -0.01 0.06 0.11 -0.04 3.23 3.35 2dkyA4 TRP 29 HB3 -0.01 0.12 0.25 -0.04 3.23 3.55 2dkyA4 TRP 29 HD1 0.01 0.02 -0.04 -0.04 7.22 7.17 2dkyA4 TRP 29 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 2dkyA4 TRP 29 HE3 0.05 0.03 -0.02 -0.04 7.59 7.61 2dkyA4 TRP 29 HZ2 0.07 -0.01 -0.10 -0.04 7.44 7.36 2dkyA4 TRP 29 HZ3 0.07 -0.06 0.02 -0.04 7.13 7.12 2dkyA4 TRP 29 HH2 0.14 -0.05 -0.06 -0.04 7.19 7.17 2dkyA4 LEU 30 H 0.53 0.78 0.17 -0.55 8.37 9.30 2dkyA4 LEU 30 HA 0.20 -0.07 0.37 -0.75 4.35 4.10 2dkyA4 LEU 30 HB2 0.24 0.08 0.04 -0.04 1.64 1.96 2dkyA4 LEU 30 HB3 0.40 -0.11 0.06 -0.04 1.64 1.95 2dkyA4 LEU 30 HG 0.49 0.21 0.06 -0.04 1.64 2.36 2dkyA4 LEU 30 HD13 0.13 -0.04 -0.34 -0.04 0.93 0.64 2dkyA4 LEU 30 HD23 0.30 -0.03 -0.01 -0.04 0.89 1.11 2dkyA4 ARG 31 H 0.07 0.62 -0.58 -0.55 8.46 8.01 2dkyA4 ARG 31 HA 0.00 -0.05 0.40 -0.75 4.34 3.94 2dkyA4 ARG 31 HB2 0.04 -0.10 -0.01 -0.04 1.90 1.79 2dkyA4 ARG 31 HB3 0.02 0.16 -0.02 -0.04 1.80 1.92 2dkyA4 ARG 31 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 2dkyA4 ARG 31 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 2dkyA4 ARG 31 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 2dkyA4 ARG 31 HD3 -0.00 0.05 -0.09 -0.04 3.22 3.14 2dkyA4 ALA 32 H -0.10 0.36 -0.08 -0.55 8.40 8.03 2dkyA4 ALA 32 HA -0.12 0.08 0.72 -0.75 4.34 4.26 2dkyA4 ALA 32 HB3 -0.07 -0.04 0.17 -0.04 1.41 1.43 2dkyA4 THR 33 H -0.41 0.10 -0.46 -0.55 8.28 6.97 2dkyA4 THR 33 HA -0.51 0.18 0.88 -0.75 4.39 4.18 2dkyA4 THR 33 HB -2.51 0.02 -0.16 -0.04 4.32 1.63 2dkyA4 THR 33 HG23 -0.82 -0.00 -0.04 -0.04 1.22 0.31 2dkyA4 GLY 34 H -0.34 0.10 -0.04 -0.55 8.43 7.60 2dkyA4 GLY 34 HA2 -0.28 0.06 0.27 -0.51 4.01 3.54 2dkyA4 GLY 34 HA3 -0.54 0.13 0.64 -0.51 4.01 3.73 2dkyA4 PHE 35 H -0.18 0.21 0.21 -0.55 8.34 8.02 2dkyA4 PHE 35 HA 0.02 0.22 1.03 -0.75 4.62 5.13 2dkyA4 PHE 35 HB2 0.28 0.03 0.32 -0.04 3.15 3.74 2dkyA4 PHE 35 HB3 0.11 -0.14 0.18 -0.04 3.06 3.16 2dkyA4 PHE 35 HD2 0.12 0.01 0.01 -0.04 7.28 7.37 2dkyA4 PHE 35 HE2 0.35 0.02 -0.05 -0.04 7.38 7.66 2dkyA4 PHE 35 HZ 0.26 -0.00 -0.04 -0.04 7.32 7.50 2dkyA4 PRO 36 HA 0.05 0.09 0.40 -0.51 4.44 4.46 2dkyA4 PRO 36 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 2dkyA4 PRO 36 HB3 -0.01 0.13 0.12 -0.04 2.02 2.22 2dkyA4 PRO 36 HG2 0.01 -0.01 0.01 -0.04 2.03 1.99 2dkyA4 PRO 36 HG3 -0.02 0.10 0.04 -0.04 2.03 2.10 2dkyA4 PRO 36 HD2 0.01 0.13 0.26 -0.04 3.68 4.04 2dkyA4 PRO 36 HD3 -0.07 0.20 -0.32 -0.04 3.65 3.42 2dkyA4 GLN 37 H 0.07 0.09 -0.54 -0.55 8.47 7.54 2dkyA4 GLN 37 HA 0.04 0.20 0.66 -0.75 4.36 4.51 2dkyA4 GLN 37 HB2 -0.05 0.03 0.00 -0.04 2.15 2.09 2dkyA4 GLN 37 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2dkyA4 GLN 37 HG2 -0.07 -0.10 0.04 -0.04 2.40 2.23 2dkyA4 GLN 37 HG3 -0.45 0.01 -0.13 -0.04 2.39 1.77 2dkyA4 GLN 37 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.80 2dkyA4 GLN 37 HE22 0.08 0.05 -0.01 -0.04 7.69 7.76 2dkyA4 TYR 38 H 0.12 0.23 -0.11 -0.55 8.29 7.99 2dkyA4 TYR 38 HA 0.17 0.06 0.40 -0.75 4.56 4.43 2dkyA4 TYR 38 HB2 0.20 0.20 0.15 -0.04 3.06 3.56 2dkyA4 TYR 38 HB3 0.20 0.01 -0.00 -0.04 2.98 3.15 2dkyA4 TYR 38 HD2 -0.02 0.02 0.05 -0.04 7.15 7.16 2dkyA4 TYR 38 HE2 -0.57 0.02 -0.02 -0.04 6.85 6.23 2dkyA4 ALA 39 H 0.22 0.20 -0.50 -0.55 8.40 7.77 2dkyA4 ALA 39 HA 0.14 0.10 0.57 -0.75 4.34 4.40 2dkyA4 ALA 39 HB3 0.10 0.06 -0.02 -0.04 1.41 1.51 2dkyA4 GLN 40 H 0.14 0.13 -0.47 -0.55 8.47 7.72 2dkyA4 GLN 40 HA 0.08 0.13 0.54 -0.75 4.36 4.36 2dkyA4 GLN 40 HB2 0.06 0.18 0.15 -0.04 2.15 2.50 2dkyA4 GLN 40 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 2dkyA4 GLN 40 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 2dkyA4 GLN 40 HG3 0.05 -0.03 -0.08 -0.04 2.39 2.29 2dkyA4 GLN 40 HE21 0.03 0.00 -0.03 -0.04 6.97 6.94 2dkyA4 GLN 40 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2dkyA4 LEU 41 H 0.20 0.42 -0.16 -0.55 8.37 8.28 2dkyA4 LEU 41 HA 0.12 0.11 0.32 -0.75 4.35 4.14 2dkyA4 LEU 41 HB2 0.45 0.07 0.05 -0.04 1.64 2.17 2dkyA4 LEU 41 HB3 0.10 -0.04 -0.09 -0.04 1.64 1.57 2dkyA4 LEU 41 HG 0.10 0.22 0.05 -0.04 1.64 1.97 2dkyA4 LEU 41 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.88 2dkyA4 LEU 41 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 2dkyA4 TYR 42 H 0.43 0.26 -0.35 -0.55 8.29 8.09 2dkyA4 TYR 42 HA 0.22 -0.09 0.42 -0.75 4.56 4.36 2dkyA4 TYR 42 HB2 -0.47 -0.01 0.06 -0.04 3.06 2.60 2dkyA4 TYR 42 HB3 -0.12 0.13 -0.00 -0.04 2.98 2.95 2dkyA4 TYR 42 HD2 -0.50 -0.01 -0.19 -0.04 7.15 6.41 2dkyA4 TYR 42 HE2 -0.15 0.02 -0.17 -0.04 6.85 6.50 2dkyA4 GLU 43 H 0.11 0.19 -0.46 -0.55 8.60 7.90 2dkyA4 GLU 43 HA -0.15 0.04 0.37 -0.75 4.29 3.80 2dkyA4 GLU 43 HB2 0.03 0.12 0.19 -0.04 2.09 2.39 2dkyA4 GLU 43 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2dkyA4 GLU 43 HG2 0.05 -0.01 0.07 -0.04 2.34 2.41 2dkyA4 GLU 43 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 2dkyA4 ASP 44 H -0.01 0.30 -0.48 -0.55 8.40 7.66 2dkyA4 ASP 44 HA 0.12 0.14 0.66 -0.75 4.63 4.80 2dkyA4 ASP 44 HB2 0.06 0.01 0.02 -0.04 2.71 2.76 2dkyA4 ASP 44 HB3 0.08 -0.00 -0.02 -0.04 2.70 2.71 2dkyA4 PHE 45 H -0.35 0.33 -0.56 -0.55 8.34 7.21 2dkyA4 PHE 45 HA -0.19 0.00 0.33 -0.75 4.62 4.00 2dkyA4 PHE 45 HB2 -0.03 0.22 0.15 -0.04 3.15 3.45 2dkyA4 PHE 45 HB3 -0.07 -0.04 0.17 -0.04 3.06 3.08 2dkyA4 PHE 45 HD2 -0.08 0.02 -0.24 -0.04 7.28 6.94 2dkyA4 PHE 45 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.27 2dkyA4 PHE 45 HZ -0.01 -0.05 -0.00 -0.04 7.32 7.22 2dkyA4 LEU 46 H 0.09 0.31 0.01 -0.55 8.37 8.24 2dkyA4 LEU 46 HA 0.06 0.20 0.65 -0.75 4.35 4.51 2dkyA4 LEU 46 HB2 0.08 -0.04 -0.02 -0.04 1.64 1.62 2dkyA4 LEU 46 HB3 -0.01 -0.07 -0.07 -0.04 1.64 1.44 2dkyA4 LEU 46 HG 0.07 0.07 -0.17 -0.04 1.64 1.57 2dkyA4 LEU 46 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2dkyA4 LEU 46 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 2dkyA4 PHE 47 H 0.31 -0.06 -0.16 -0.55 8.34 7.87 2dkyA4 PHE 47 HA 0.05 -0.06 -0.08 -0.75 4.62 3.78 2dkyA4 PHE 47 HB2 0.02 0.03 -0.02 -0.04 3.15 3.13 2dkyA4 PHE 47 HB3 0.10 0.05 -0.12 -0.04 3.06 3.06 2dkyA4 PHE 47 HD2 0.11 -0.04 -0.22 -0.04 7.28 7.09 2dkyA4 PHE 47 HE2 0.09 0.03 0.02 -0.04 7.38 7.48 2dkyA4 PHE 47 HZ 0.07 0.01 0.01 -0.04 7.32 7.38 2dkyA4 PRO 48 HA 0.41 -0.05 0.31 -0.51 4.44 4.60 2dkyA4 PRO 48 HB2 0.06 0.04 0.05 -0.04 2.28 2.39 2dkyA4 PRO 48 HB3 0.15 0.09 0.28 -0.04 2.02 2.50 2dkyA4 PRO 48 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 2dkyA4 PRO 48 HG3 0.06 0.04 0.13 -0.04 2.03 2.22 2dkyA4 PRO 48 HD2 0.06 0.17 0.27 -0.04 3.68 4.14 2dkyA4 PRO 48 HD3 0.10 0.02 0.13 -0.04 3.65 3.86 2dkyA4 ILE 49 H -0.15 0.07 0.11 -0.55 8.25 7.73 2dkyA4 ILE 49 HA -0.21 0.35 0.86 -0.75 4.18 4.41 2dkyA4 ILE 49 HB -0.26 -0.02 0.03 -0.04 1.89 1.60 2dkyA4 ILE 49 HG12 -0.41 -0.01 -0.04 -0.04 1.49 0.98 2dkyA4 ILE 49 HG13 -0.15 -0.08 -0.53 -0.04 1.21 0.40 2dkyA4 ILE 49 HG23 -1.32 0.00 -0.27 -0.04 0.93 -0.70 2dkyA4 ILE 49 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 2dkyA4 ASP 50 H -0.09 0.22 0.07 -0.55 8.40 8.06 2dkyA4 ASP 50 HA -0.03 0.16 0.65 -0.75 4.63 4.65 2dkyA4 ASP 50 HB2 -0.03 0.13 0.13 -0.04 2.71 2.90 2dkyA4 ASP 50 HB3 -0.01 -0.07 0.22 -0.04 2.70 2.79 2dkyA4 ILE 51 H -0.03 0.40 0.21 -0.55 8.25 8.27 2dkyA4 ILE 51 HA -0.07 0.06 0.34 -0.75 4.18 3.75 2dkyA4 ILE 51 HB -0.03 0.02 0.10 -0.04 1.89 1.93 2dkyA4 ILE 51 HG12 -0.02 0.14 0.12 -0.04 1.49 1.69 2dkyA4 ILE 51 HG13 -0.02 0.05 0.05 -0.04 1.21 1.25 2dkyA4 ILE 51 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.80 2dkyA4 ILE 51 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 2dkyA4 SER 52 H -0.02 0.13 -0.17 -0.55 8.46 7.85 2dkyA4 SER 52 HA -0.02 0.10 0.34 -0.75 4.49 4.15 2dkyA4 SER 52 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2dkyA4 SER 52 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2dkyA4 LEU 53 H -0.01 0.19 -0.49 -0.55 8.37 7.52 2dkyA4 LEU 53 HA 0.03 0.08 0.44 -0.75 4.35 4.14 2dkyA4 LEU 53 HB2 0.01 0.23 0.17 -0.04 1.64 2.01 2dkyA4 LEU 53 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 2dkyA4 LEU 53 HG 0.01 0.03 0.03 -0.04 1.64 1.66 2dkyA4 LEU 53 HD13 0.03 0.01 0.00 -0.04 0.93 0.92 2dkyA4 LEU 53 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.78 2dkyA4 VAL 54 H -0.00 0.33 -0.11 -0.55 8.24 7.91 2dkyA4 VAL 54 HA 0.07 0.02 0.33 -0.75 4.13 3.79 2dkyA4 VAL 54 HB -0.13 0.20 0.14 -0.04 2.12 2.30 2dkyA4 VAL 54 HG13 -0.39 -0.01 -0.07 -0.04 0.97 0.45 2dkyA4 VAL 54 HG23 -0.17 -0.03 0.01 -0.04 0.95 0.72 2dkyA4 LYS 55 H -0.02 0.31 -0.43 -0.55 8.42 7.72 2dkyA4 LYS 55 HA -0.03 0.11 0.39 -0.75 4.32 4.04 2dkyA4 LYS 55 HB2 -0.01 0.10 0.05 -0.04 1.87 1.96 2dkyA4 LYS 55 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.71 2dkyA4 LYS 55 HG2 -0.06 -0.00 -0.06 -0.04 1.46 1.30 2dkyA4 LYS 55 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.27 2dkyA4 LYS 55 HD2 -0.05 -0.05 -0.10 -0.04 1.69 1.45 2dkyA4 LYS 55 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2dkyA4 LYS 55 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2dkyA4 LYS 55 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 2dkyA4 ARG 56 H 0.03 0.40 -0.04 -0.55 8.46 8.29 2dkyA4 ARG 56 HA 0.04 0.03 0.39 -0.75 4.34 4.05 2dkyA4 ARG 56 HB2 0.03 0.01 0.12 -0.04 1.90 2.01 2dkyA4 ARG 56 HB3 0.04 0.00 0.19 -0.04 1.80 1.99 2dkyA4 ARG 56 HG2 0.04 0.02 -0.17 -0.04 1.67 1.53 2dkyA4 ARG 56 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 2dkyA4 ARG 56 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2dkyA4 ARG 56 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2dkyA4 GLU 57 H 0.14 0.52 -0.37 -0.55 8.60 8.34 2dkyA4 GLU 57 HA 0.11 0.12 0.67 -0.75 4.29 4.43 2dkyA4 GLU 57 HB2 0.31 0.09 0.06 -0.04 2.09 2.51 2dkyA4 GLU 57 HB3 0.20 -0.03 -0.05 -0.04 1.99 2.07 2dkyA4 GLU 57 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.29 2dkyA4 GLU 57 HG3 0.11 -0.05 -0.05 -0.04 2.34 2.30 2dkyA4 HIS 58 H 0.33 0.42 -0.12 -0.55 8.41 8.49 2dkyA4 HIS 58 HA 0.37 0.14 0.83 -0.75 4.63 5.21 2dkyA4 HIS 58 HB2 -0.11 0.10 0.18 -0.04 3.26 3.39 2dkyA4 HIS 58 HB3 -0.30 -0.11 0.19 -0.04 3.20 2.94 2dkyA4 HIS 58 HD2 0.49 -0.02 0.01 -0.04 6.97 7.41 2dkyA4 HIS 58 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 2dkyA4 ASP 59 H 0.13 0.19 -0.66 -0.55 8.40 7.52 2dkyA4 ASP 59 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2dkyA4 ASP 59 HB2 0.04 -0.08 0.04 -0.04 2.71 2.67 2dkyA4 ASP 59 HB3 0.07 0.13 0.07 -0.04 2.70 2.93 2dkyA4 PHE 60 H 0.30 0.05 -0.43 -0.55 8.34 7.70 2dkyA4 PHE 60 HA 0.04 0.02 0.33 -0.75 4.62 4.25 2dkyA4 PHE 60 HB2 0.04 -0.02 0.01 -0.04 3.15 3.14 2dkyA4 PHE 60 HB3 0.03 0.00 0.07 -0.04 3.06 3.12 2dkyA4 PHE 60 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 2dkyA4 PHE 60 HE2 0.00 0.01 0.03 -0.04 7.38 7.37 2dkyA4 PHE 60 HZ 0.22 -0.00 0.01 -0.04 7.32 7.52 2dkyA4 LEU 61 H -1.43 0.21 -0.26 -0.55 8.37 6.35 2dkyA4 LEU 61 HA -0.19 -0.07 0.31 -0.75 4.35 3.65 2dkyA4 LEU 61 HB2 -0.34 0.27 0.04 -0.04 1.64 1.58 2dkyA4 LEU 61 HB3 -0.13 -0.16 0.03 -0.04 1.64 1.34 2dkyA4 LEU 61 HG -1.24 -0.00 0.09 -0.04 1.64 0.45 2dkyA4 LEU 61 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2dkyA4 LEU 61 HD23 0.13 -0.03 0.03 -0.04 0.89 0.99 2dkyA4 ASP 62 H -0.01 -0.00 0.20 -0.55 8.40 8.04 2dkyA4 ASP 62 HA 0.00 0.34 0.77 -0.75 4.63 4.99 2dkyA4 ASP 62 HB2 0.03 -0.12 0.16 -0.04 2.71 2.75 2dkyA4 ASP 62 HB3 0.02 -0.09 0.18 -0.04 2.70 2.77 2dkyA4 ARG 63 H 0.00 0.23 0.19 -0.55 8.46 8.33 2dkyA4 ARG 63 HA -0.02 0.14 0.37 -0.75 4.34 4.07 2dkyA4 ARG 63 HB2 -0.00 0.08 0.17 -0.04 1.90 2.11 2dkyA4 ARG 63 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.84 2dkyA4 ARG 63 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.50 2dkyA4 ARG 63 HG3 -0.01 0.02 0.06 -0.04 1.67 1.69 2dkyA4 ARG 63 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 2dkyA4 ARG 63 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 2dkyA4 ASP 64 H 0.01 0.10 -0.14 -0.55 8.40 7.81 2dkyA4 ASP 64 HA -0.00 0.12 0.43 -0.75 4.63 4.43 2dkyA4 ASP 64 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 2dkyA4 ASP 64 HB3 0.02 -0.04 0.10 -0.04 2.70 2.73 2dkyA4 ALA 65 H 0.02 0.03 -0.24 -0.55 8.40 7.66 2dkyA4 ALA 65 HA 0.09 0.09 0.41 -0.75 4.34 4.18 2dkyA4 ALA 65 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2dkyA4 ILE 66 H -0.01 0.72 -0.17 -0.55 8.25 8.23 2dkyA4 ILE 66 HA -0.05 0.02 0.41 -0.75 4.18 3.80 2dkyA4 ILE 66 HB -0.04 0.09 0.04 -0.04 1.89 1.94 2dkyA4 ILE 66 HG12 -0.08 -0.02 -0.17 -0.04 1.49 1.18 2dkyA4 ILE 66 HG13 -0.07 0.08 -0.16 -0.04 1.21 1.02 2dkyA4 ILE 66 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2dkyA4 ILE 66 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 2dkyA4 GLU 67 H -0.03 0.45 -0.26 -0.55 8.60 8.22 2dkyA4 GLU 67 HA -0.06 0.01 0.42 -0.75 4.29 3.91 2dkyA4 GLU 67 HB2 -0.03 0.09 0.23 -0.04 2.09 2.35 2dkyA4 GLU 67 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 2dkyA4 GLU 67 HG2 -0.03 0.01 0.04 -0.04 2.34 2.31 2dkyA4 GLU 67 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2dkyA4 ALA 68 H -0.03 0.49 -0.17 -0.55 8.40 8.15 2dkyA4 ALA 68 HA -0.16 0.06 0.46 -0.75 4.34 3.95 2dkyA4 ALA 68 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 2dkyA4 LEU 69 H -0.02 0.49 -0.16 -0.55 8.37 8.14 2dkyA4 LEU 69 HA -0.12 0.06 0.43 -0.75 4.35 3.97 2dkyA4 LEU 69 HB2 0.21 0.06 0.11 -0.04 1.64 1.97 2dkyA4 LEU 69 HB3 -0.06 0.06 0.19 -0.04 1.64 1.80 2dkyA4 LEU 69 HG -0.29 -0.07 -0.28 -0.04 1.64 0.96 2dkyA4 LEU 69 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2dkyA4 LEU 69 HD23 -0.45 0.00 -0.04 -0.04 0.89 0.37 2dkyA4 CYS 70 H -0.13 0.70 -0.05 -0.55 8.50 8.48 2dkyA4 CYS 70 HA -0.17 -0.08 0.43 -0.75 4.58 4.01 2dkyA4 CYS 70 HB2 -0.11 0.05 0.13 -0.04 2.97 3.00 2dkyA4 CYS 70 HB3 -0.10 0.16 0.11 -0.04 2.97 3.10 2dkyA4 ARG 71 H -0.19 0.37 -0.61 -0.55 8.46 7.48 2dkyA4 ARG 71 HA -0.14 -0.02 0.36 -0.75 4.34 3.78 2dkyA4 ARG 71 HB2 -0.27 0.27 0.14 -0.04 1.90 2.01 2dkyA4 ARG 71 HB3 -0.22 -0.05 0.05 -0.04 1.80 1.54 2dkyA4 ARG 71 HG2 -0.12 -0.08 0.05 -0.04 1.67 1.48 2dkyA4 ARG 71 HG3 -0.12 0.18 0.11 -0.04 1.67 1.80 2dkyA4 ARG 71 HD2 -0.09 -0.06 -0.05 -0.04 3.22 2.97 2dkyA4 ARG 71 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.01 2dkyA4 ARG 72 H -0.30 0.48 -0.60 -0.55 8.46 7.49 2dkyA4 ARG 72 HA -0.25 0.14 0.77 -0.75 4.34 4.26 2dkyA4 ARG 72 HB2 -0.39 0.23 0.22 -0.04 1.90 1.91 2dkyA4 ARG 72 HB3 -0.07 -0.07 0.00 -0.04 1.80 1.61 2dkyA4 ARG 72 HG2 -0.69 -0.04 0.05 -0.04 1.67 0.96 2dkyA4 ARG 72 HG3 -0.37 -0.03 0.06 -0.04 1.67 1.29 2dkyA4 ARG 72 HD2 -0.61 -0.13 -0.33 -0.04 3.22 2.11 2dkyA4 ARG 72 HD3 -1.56 0.15 0.02 -0.04 3.22 1.80 2dkyA4 LEU 73 H -0.17 0.35 0.09 -0.55 8.37 8.10 2dkyA4 LEU 73 HA 0.05 0.08 0.47 -0.75 4.35 4.20 2dkyA4 LEU 73 HB2 -0.12 0.03 0.22 -0.04 1.64 1.73 2dkyA4 LEU 73 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2dkyA4 LEU 73 HG -0.46 -0.03 -0.01 -0.04 1.64 1.09 2dkyA4 LEU 73 HD13 -0.29 -0.01 -0.03 -0.04 0.93 0.57 2dkyA4 LEU 73 HD23 -0.36 -0.03 -0.11 -0.04 0.89 0.35 2dkyA4 ASN 74 H -0.07 0.69 0.10 -0.55 8.53 8.71 2dkyA4 ASN 74 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 2dkyA4 ASN 74 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.84 2dkyA4 ASN 74 HB3 -0.06 0.11 0.12 -0.04 2.79 2.93 2dkyA4 ASN 74 HD21 -0.09 0.08 -0.10 -0.04 7.03 6.88 2dkyA4 ASN 74 HD22 -0.10 0.07 0.04 -0.04 7.74 7.71 2dkyA4 THR 75 H -0.09 0.25 -0.56 -0.55 8.28 7.33 2dkyA4 THR 75 HA -0.07 0.03 0.32 -0.75 4.39 3.92 2dkyA4 THR 75 HB -0.15 0.19 0.06 -0.04 4.32 4.39 2dkyA4 THR 75 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.95 2dkyA4 LEU 76 H -0.11 0.42 -0.47 -0.55 8.37 7.65 2dkyA4 LEU 76 HA -0.22 0.08 0.64 -0.75 4.35 4.09 2dkyA4 LEU 76 HB2 -0.69 0.09 0.15 -0.04 1.64 1.15 2dkyA4 LEU 76 HB3 -0.92 -0.06 0.05 -0.04 1.64 0.67 2dkyA4 LEU 76 HG -0.32 0.36 0.13 -0.04 1.64 1.77 2dkyA4 LEU 76 HD13 -0.63 -0.03 -0.04 -0.04 0.93 0.19 2dkyA4 LEU 76 HD23 -0.67 0.00 -0.00 -0.04 0.89 0.18 2dkyA4 ASN 77 H 0.10 0.50 0.03 -0.55 8.53 8.61 2dkyA4 ASN 77 HA 0.32 -0.07 0.47 -0.75 4.76 4.72 2dkyA4 ASN 77 HB2 0.09 0.14 0.26 -0.04 2.88 3.32 2dkyA4 ASN 77 HB3 0.08 0.02 0.06 -0.04 2.79 2.91 2dkyA4 ASN 77 HD21 0.31 0.45 -0.07 -0.04 7.03 7.67 2dkyA4 ASN 77 HD22 0.14 -0.08 -0.02 -0.04 7.74 7.74 2dkyA4 LYS 78 H 0.04 0.36 -0.43 -0.55 8.42 7.83 2dkyA4 LYS 78 HA 0.05 0.15 0.77 -0.75 4.32 4.53 2dkyA4 LYS 78 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 2dkyA4 LYS 78 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2dkyA4 LYS 78 HG2 -0.01 0.13 0.04 -0.04 1.46 1.57 2dkyA4 LYS 78 HG3 -0.00 0.00 -0.25 -0.04 1.46 1.17 2dkyA4 LYS 78 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dkyA4 LYS 78 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 2dkyA4 LYS 78 HE2 -0.04 0.07 0.03 -0.04 2.99 3.00 2dkyA4 LYS 78 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2dkyA4 CYS 79 H 0.03 0.17 -0.23 -0.55 8.50 7.92 2dkyA4 CYS 79 HA 0.05 0.10 0.63 -0.75 4.58 4.60 2dkyA4 CYS 79 HB2 -0.06 0.15 0.31 -0.04 2.97 3.33 2dkyA4 CYS 79 HB3 0.02 -0.05 0.09 -0.04 2.97 2.99 2dkyA4 ALA 80 H 0.14 0.19 -0.37 -0.55 8.40 7.81 2dkyA4 ALA 80 HA 0.09 0.19 0.76 -0.75 4.34 4.62 2dkyA4 ALA 80 HB3 0.16 0.05 -0.15 -0.04 1.41 1.44 2dkyA4 VAL 81 H 0.10 0.14 -0.19 -0.55 8.24 7.74 2dkyA4 VAL 81 HA 0.06 0.21 0.64 -0.75 4.13 4.28 2dkyA4 VAL 81 HB 0.07 0.08 0.14 -0.04 2.12 2.37 2dkyA4 VAL 81 HG13 0.05 0.03 0.01 -0.04 0.97 1.01 2dkyA4 VAL 81 HG23 0.03 -0.02 0.11 -0.04 0.95 1.03 2dkyA4 MET 82 H 0.06 0.14 -0.48 -0.55 8.47 7.65 2dkyA4 MET 82 HA 0.03 0.02 0.12 -0.75 4.52 3.94 2dkyA4 MET 82 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.06 2dkyA4 MET 82 HB3 0.03 0.24 0.15 -0.04 2.03 2.41 2dkyA4 MET 82 HG2 0.05 -0.05 -0.00 -0.04 2.63 2.59 2dkyA4 MET 82 HG3 0.07 -0.14 -0.53 -0.04 2.56 1.91 2dkyA4 MET 82 HE3 0.08 0.03 -0.19 -0.04 2.10 1.98 2dkyA4 LYS 83 H 0.05 0.12 -1.12 -0.55 8.42 6.91 2dkyA4 LYS 83 HA 0.03 -0.18 0.34 -0.75 4.32 3.76 2dkyA4 LYS 83 HB2 0.04 0.03 0.01 -0.04 1.87 1.90 2dkyA4 LYS 83 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 2dkyA4 LYS 83 HG2 0.01 0.07 -0.34 -0.04 1.46 1.16 2dkyA4 LYS 83 HG3 0.01 -0.09 -0.15 -0.04 1.46 1.19 2dkyA4 LYS 83 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2dkyA4 LYS 83 HD3 0.01 0.05 -0.05 -0.04 1.68 1.64 2dkyA4 LYS 83 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2dkyA4 LYS 83 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.80 2dkyA4 LEU 84 H 0.02 0.36 -0.14 -0.55 8.37 8.07 2dkyA4 LEU 84 HA 0.01 0.04 0.44 -0.75 4.35 4.08 2dkyA4 LEU 84 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 2dkyA4 LEU 84 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2dkyA4 LEU 84 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 2dkyA4 LEU 84 HD13 0.00 -0.00 0.02 -0.04 0.93 0.92 2dkyA4 LEU 84 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2dkyA4 GLU 85 H 0.02 0.17 -0.18 -0.55 8.60 8.06 2dkyA4 GLU 85 HA 0.01 0.08 0.46 -0.75 4.29 4.09 2dkyA4 GLU 85 HB2 0.01 0.11 -0.28 -0.04 2.09 1.88 2dkyA4 GLU 85 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 2dkyA4 GLU 85 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 2dkyA4 GLU 85 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 2dkyA4 SER 86 H 0.01 0.19 0.10 -0.55 8.46 8.21 2dkyA4 SER 86 HA 0.01 0.06 0.66 -0.75 4.49 4.47 2dkyA4 SER 86 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2dkyA4 SER 86 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2dkyA4 GLY 87 H 0.01 0.09 0.03 -0.55 8.43 8.01 2dkyA4 GLY 87 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 2dkyA4 GLY 87 HA3 0.00 0.08 0.39 -0.51 4.01 3.97 2dkyA4 PRO 88 HA -0.00 -0.02 0.47 -0.51 4.44 4.37 2dkyA4 PRO 88 HB2 -0.01 0.18 0.05 -0.04 2.28 2.46 2dkyA4 PRO 88 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 2dkyA4 PRO 88 HG2 -0.01 0.12 0.10 -0.04 2.03 2.21 2dkyA4 PRO 88 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dkyA4 PRO 88 HD2 -0.00 0.14 0.10 -0.04 3.68 3.88 2dkyA4 PRO 88 HD3 0.00 0.03 0.12 -0.04 3.65 3.76 2dkyA4 SER 89 H -0.00 0.18 0.27 -0.55 8.46 8.36 2dkyA4 SER 89 HA -0.00 0.08 0.30 -0.75 4.49 4.11 2dkyA4 SER 89 HB2 -0.00 0.08 0.15 -0.04 3.95 4.14 2dkyA4 SER 89 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.91 2dkyA4 SER 90 H -0.01 0.01 -0.07 -0.55 8.46 7.85 2dkyA4 SER 90 HA -0.01 -0.06 0.33 -0.75 4.49 4.00 2dkyA4 SER 90 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2dkyA4 SER 90 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2dkyA4 GLY 91 H -0.01 0.03 0.14 -0.55 8.43 8.04 2dkyA4 GLY 91 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.70 2dkyA4 GLY 91 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88