============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 9 1.040 -15.115 -8.374 -1.440 -99.200 -91.000 TRP6 9 1.020 -15.493 -10.097 0.127 -99.200 -91.000 PHE 29 1.000 -17.061 -7.503 7.895 -99.200 -91.000 PHE 39 1.000 -12.073 -28.648 10.092 -99.200 -91.000 PHE 40 1.000 -17.648 -23.302 7.477 -99.200 -91.000 PHE 62 1.000 -19.117 -27.401 9.380 -99.200 -91.000 PHE 75 1.000 -19.900 -13.633 7.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkzA16 GLY 1 HA2 -0.03 -0.06 0.14 -0.51 4.01 3.55 2dkzA16 GLY 1 HA3 -0.03 -0.02 0.16 -0.51 4.01 3.61 2dkzA16 SER 2 H -0.02 0.05 0.07 -0.55 8.46 8.02 2dkzA16 SER 2 HA -0.01 0.05 0.40 -0.75 4.49 4.18 2dkzA16 SER 2 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2dkzA16 SER 2 HB3 0.00 -0.15 0.04 -0.04 3.93 3.79 2dkzA16 SER 3 H 0.00 0.09 0.12 -0.55 8.46 8.13 2dkzA16 SER 3 HA 0.01 0.28 0.82 -0.75 4.49 4.84 2dkzA16 SER 3 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 2dkzA16 SER 3 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 2dkzA16 GLY 4 H 0.01 0.05 -0.29 -0.55 8.43 7.65 2dkzA16 GLY 4 HA2 0.01 0.09 0.60 -0.51 4.01 4.20 2dkzA16 GLY 4 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 2dkzA16 SER 5 H 0.01 0.11 0.16 -0.55 8.46 8.20 2dkzA16 SER 5 HA 0.02 0.17 0.54 -0.75 4.49 4.47 2dkzA16 SER 5 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 2dkzA16 SER 5 HB3 0.01 -0.04 0.11 -0.04 3.93 3.98 2dkzA16 SER 6 H 0.02 0.05 -0.04 -0.55 8.46 7.94 2dkzA16 SER 6 HA 0.03 0.20 0.82 -0.75 4.49 4.79 2dkzA16 SER 6 HB2 0.02 0.02 -0.03 -0.04 3.95 3.92 2dkzA16 SER 6 HB3 0.02 0.05 -0.10 -0.04 3.93 3.86 2dkzA16 GLY 7 H 0.05 0.29 0.10 -0.55 8.43 8.32 2dkzA16 GLY 7 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 2dkzA16 GLY 7 HA3 0.04 0.06 0.28 -0.51 4.01 3.87 2dkzA16 PRO 8 HA 0.11 0.02 0.46 -0.51 4.44 4.52 2dkzA16 PRO 8 HB2 0.08 0.14 -0.04 -0.04 2.28 2.42 2dkzA16 PRO 8 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 2dkzA16 PRO 8 HG2 0.04 0.05 0.03 -0.04 2.03 2.10 2dkzA16 PRO 8 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2dkzA16 PRO 8 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 2dkzA16 PRO 8 HD3 0.03 0.11 0.16 -0.04 3.65 3.91 2dkzA16 TRP 9 H 0.31 0.08 0.18 -0.55 7.97 7.98 2dkzA16 TRP 9 HA 0.05 0.17 0.75 -0.75 4.62 4.83 2dkzA16 TRP 9 HB2 0.03 0.02 0.05 -0.04 3.23 3.30 2dkzA16 TRP 9 HB3 0.04 -0.04 0.09 -0.04 3.23 3.29 2dkzA16 TRP 9 HD1 0.03 0.01 0.01 -0.04 7.22 7.23 2dkzA16 TRP 9 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.12 2dkzA16 TRP 9 HE3 0.09 0.01 -0.40 -0.04 7.59 7.25 2dkzA16 TRP 9 HZ2 0.04 -0.09 -0.08 -0.04 7.44 7.27 2dkzA16 TRP 9 HZ3 0.11 0.08 -0.37 -0.04 7.13 6.91 2dkzA16 TRP 9 HH2 0.07 -0.05 -0.17 -0.04 7.19 7.00 2dkzA16 GLN 10 H -1.08 0.21 0.17 -0.55 8.47 7.23 2dkzA16 GLN 10 HA -0.37 0.17 0.74 -0.75 4.36 4.14 2dkzA16 GLN 10 HB2 -0.26 0.13 0.04 -0.04 2.15 2.02 2dkzA16 GLN 10 HB3 0.17 0.03 -0.10 -0.04 2.02 2.08 2dkzA16 GLN 10 HG2 -0.18 -0.03 -0.11 -0.04 2.40 2.04 2dkzA16 GLN 10 HG3 -0.34 -0.00 -0.07 -0.04 2.39 1.94 2dkzA16 GLN 10 HE21 -0.19 0.14 -0.06 -0.04 6.97 6.81 2dkzA16 GLN 10 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 2dkzA16 PRO 11 HA -0.38 -0.01 0.46 -0.51 4.44 4.00 2dkzA16 PRO 11 HB2 -0.11 0.14 0.04 -0.04 2.28 2.30 2dkzA16 PRO 11 HB3 0.18 -0.10 0.13 -0.04 2.02 2.19 2dkzA16 PRO 11 HG2 -0.45 0.10 0.10 -0.04 2.03 1.74 2dkzA16 PRO 11 HG3 0.22 0.10 0.15 -0.04 2.03 2.45 2dkzA16 PRO 11 HD2 -0.44 0.12 0.23 -0.04 3.68 3.55 2dkzA16 PRO 11 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 2dkzA16 PRO 12 HA -0.16 0.18 0.42 -0.51 4.44 4.37 2dkzA16 PRO 12 HB2 -0.06 -0.14 0.14 -0.04 2.28 2.18 2dkzA16 PRO 12 HB3 -0.05 0.13 0.14 -0.04 2.02 2.21 2dkzA16 PRO 12 HG2 -0.02 -0.23 0.09 -0.04 2.03 1.84 2dkzA16 PRO 12 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2dkzA16 PRO 12 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 2dkzA16 PRO 12 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 2dkzA16 ALA 13 H -0.10 0.13 0.12 -0.55 8.40 8.00 2dkzA16 ALA 13 HA -0.17 0.33 0.76 -0.75 4.34 4.50 2dkzA16 ALA 13 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 2dkzA16 ASP 14 H -0.08 -0.14 -0.42 -0.55 8.40 7.21 2dkzA16 ASP 14 HA -0.05 0.35 0.85 -0.75 4.63 5.02 2dkzA16 ASP 14 HB2 -0.03 -0.02 -0.11 -0.04 2.71 2.51 2dkzA16 ASP 14 HB3 -0.02 -0.25 -0.05 -0.04 2.70 2.34 2dkzA16 LEU 15 H -0.03 -0.03 0.01 -0.55 8.37 7.77 2dkzA16 LEU 15 HA 0.03 -0.08 0.30 -0.75 4.35 3.85 2dkzA16 LEU 15 HB2 -0.04 0.32 -0.35 -0.04 1.64 1.53 2dkzA16 LEU 15 HB3 0.04 -0.04 0.22 -0.04 1.64 1.82 2dkzA16 LEU 15 HG 0.01 -0.12 0.01 -0.04 1.64 1.50 2dkzA16 LEU 15 HD13 -0.24 0.08 -0.24 -0.04 0.93 0.49 2dkzA16 LEU 15 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 2dkzA16 SER 16 H 0.01 0.03 -0.50 -0.55 8.46 7.45 2dkzA16 SER 16 HA 0.03 0.20 0.74 -0.75 4.49 4.70 2dkzA16 SER 16 HB2 0.00 0.22 -0.10 -0.04 3.95 4.03 2dkzA16 SER 16 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.85 2dkzA16 GLY 17 H 0.04 -0.03 -0.28 -0.55 8.43 7.61 2dkzA16 GLY 17 HA2 0.04 0.14 0.39 -0.51 4.01 4.07 2dkzA16 GLY 17 HA3 0.03 0.11 0.32 -0.51 4.01 3.96 2dkzA16 LEU 18 H 0.07 0.01 0.03 -0.55 8.37 7.93 2dkzA16 LEU 18 HA 0.09 0.22 0.90 -0.75 4.35 4.80 2dkzA16 LEU 18 HB2 0.11 -0.07 0.16 -0.04 1.64 1.80 2dkzA16 LEU 18 HB3 0.13 0.05 -0.03 -0.04 1.64 1.76 2dkzA16 LEU 18 HG 0.09 -0.22 -0.06 -0.04 1.64 1.42 2dkzA16 LEU 18 HD13 0.17 0.05 0.01 -0.04 0.93 1.12 2dkzA16 LEU 18 HD23 0.19 0.06 -0.02 -0.04 0.89 1.08 2dkzA16 SER 19 H 0.06 0.22 0.19 -0.55 8.46 8.39 2dkzA16 SER 19 HA 0.04 0.15 0.40 -0.75 4.49 4.33 2dkzA16 SER 19 HB2 0.02 -0.08 0.14 -0.04 3.95 3.99 2dkzA16 SER 19 HB3 0.03 0.17 0.15 -0.04 3.93 4.24 2dkzA16 ILE 20 H 0.04 0.23 0.18 -0.55 8.25 8.16 2dkzA16 ILE 20 HA 0.07 0.21 0.44 -0.75 4.18 4.15 2dkzA16 ILE 20 HB 0.03 -0.04 0.06 -0.04 1.89 1.91 2dkzA16 ILE 20 HG12 0.05 0.10 -0.30 -0.04 1.49 1.30 2dkzA16 ILE 20 HG13 0.04 -0.13 0.08 -0.04 1.21 1.15 2dkzA16 ILE 20 HG23 0.06 0.10 -0.04 -0.04 0.93 1.01 2dkzA16 ILE 20 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 2dkzA16 GLU 21 H 0.02 0.01 -0.34 -0.55 8.60 7.74 2dkzA16 GLU 21 HA 0.01 0.19 0.57 -0.75 4.29 4.30 2dkzA16 GLU 21 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 2dkzA16 GLU 21 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2dkzA16 GLU 21 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.13 2dkzA16 GLU 21 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.33 2dkzA16 GLU 22 H 0.02 0.09 -0.30 -0.55 8.60 7.86 2dkzA16 GLU 22 HA -0.08 0.13 0.44 -0.75 4.29 4.03 2dkzA16 GLU 22 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 2dkzA16 GLU 22 HB3 0.13 0.03 -0.02 -0.04 1.99 2.09 2dkzA16 GLU 22 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2dkzA16 GLU 22 HG3 0.06 -0.06 0.12 -0.04 2.34 2.42 2dkzA16 VAL 23 H 0.07 0.39 -0.35 -0.55 8.24 7.81 2dkzA16 VAL 23 HA 0.14 0.04 0.36 -0.75 4.13 3.91 2dkzA16 VAL 23 HB 0.12 0.23 -0.02 -0.04 2.12 2.40 2dkzA16 VAL 23 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 2dkzA16 VAL 23 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 2dkzA16 SER 24 H 0.03 0.25 -0.49 -0.55 8.46 7.70 2dkzA16 SER 24 HA -0.01 0.02 0.32 -0.75 4.49 4.07 2dkzA16 SER 24 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.89 2dkzA16 SER 24 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 2dkzA16 LYS 25 H -0.01 0.29 -0.48 -0.55 8.42 7.66 2dkzA16 LYS 25 HA 0.02 0.10 0.62 -0.75 4.32 4.31 2dkzA16 LYS 25 HB2 -0.27 0.12 0.03 -0.04 1.87 1.70 2dkzA16 LYS 25 HB3 -0.14 0.02 0.02 -0.04 1.79 1.65 2dkzA16 LYS 25 HG2 -0.13 -0.04 -0.10 -0.04 1.46 1.14 2dkzA16 LYS 25 HG3 -0.28 0.04 0.03 -0.04 1.46 1.21 2dkzA16 LYS 25 HD2 -0.34 0.02 -0.02 -0.04 1.69 1.31 2dkzA16 LYS 25 HD3 -0.23 -0.01 -0.03 -0.04 1.68 1.38 2dkzA16 LYS 25 HE2 -0.41 -0.02 -0.03 -0.04 2.99 2.50 2dkzA16 LYS 25 HE3 -0.87 -0.00 -0.02 -0.04 2.99 2.06 2dkzA16 SER 26 H 0.15 0.24 -0.18 -0.55 8.46 8.13 2dkzA16 SER 26 HA 0.40 0.07 0.38 -0.75 4.49 4.58 2dkzA16 SER 26 HB2 0.09 0.15 0.18 -0.04 3.95 4.33 2dkzA16 SER 26 HB3 0.35 0.04 0.01 -0.04 3.93 4.29 2dkzA16 LEU 27 H -0.11 0.38 -0.28 -0.55 8.37 7.82 2dkzA16 LEU 27 HA -0.56 0.11 0.44 -0.75 4.35 3.59 2dkzA16 LEU 27 HB2 -0.17 0.11 -0.00 -0.04 1.64 1.53 2dkzA16 LEU 27 HB3 -0.24 -0.10 -0.03 -0.04 1.64 1.23 2dkzA16 LEU 27 HG -0.31 0.12 -0.03 -0.04 1.64 1.38 2dkzA16 LEU 27 HD13 -0.50 -0.03 -0.12 -0.04 0.93 0.25 2dkzA16 LEU 27 HD23 -0.51 0.00 -0.09 -0.04 0.89 0.26 2dkzA16 ARG 28 H 0.00 0.20 -0.45 -0.55 8.46 7.66 2dkzA16 ARG 28 HA -0.01 -0.08 0.37 -0.75 4.34 3.86 2dkzA16 ARG 28 HB2 0.06 -0.00 0.24 -0.04 1.90 2.16 2dkzA16 ARG 28 HB3 0.13 0.10 -0.01 -0.04 1.80 1.98 2dkzA16 ARG 28 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2dkzA16 ARG 28 HG3 0.02 0.00 0.08 -0.04 1.67 1.74 2dkzA16 ARG 28 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.15 2dkzA16 ARG 28 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2dkzA16 PHE 29 H 0.20 0.30 -0.61 -0.55 8.34 7.67 2dkzA16 PHE 29 HA 0.07 0.04 0.36 -0.75 4.62 4.33 2dkzA16 PHE 29 HB2 0.15 0.05 0.17 -0.04 3.15 3.48 2dkzA16 PHE 29 HB3 0.12 -0.02 0.10 -0.04 3.06 3.23 2dkzA16 PHE 29 HD2 0.08 -0.00 -0.04 -0.04 7.28 7.27 2dkzA16 PHE 29 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.29 2dkzA16 PHE 29 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2dkzA16 ILE 30 H 0.07 0.22 -0.15 -0.55 8.25 7.84 2dkzA16 ILE 30 HA 0.05 0.12 0.62 -0.75 4.18 4.21 2dkzA16 ILE 30 HB 0.02 -0.03 -0.01 -0.04 1.89 1.83 2dkzA16 ILE 30 HG12 -0.17 0.05 0.11 -0.04 1.49 1.43 2dkzA16 ILE 30 HG13 -0.08 -0.02 -0.23 -0.04 1.21 0.84 2dkzA16 ILE 30 HG23 0.21 -0.00 -0.05 -0.04 0.93 1.05 2dkzA16 ILE 30 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 2dkzA16 GLY 31 H -0.03 0.32 -0.19 -0.55 8.43 7.99 2dkzA16 GLY 31 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 2dkzA16 GLY 31 HA3 -0.03 0.12 0.59 -0.51 4.01 4.18 2dkzA16 LEU 32 H -0.06 0.09 -0.02 -0.55 8.37 7.84 2dkzA16 LEU 32 HA -0.04 0.24 0.81 -0.75 4.35 4.60 2dkzA16 LEU 32 HB2 -0.11 -0.00 -0.04 -0.04 1.64 1.45 2dkzA16 LEU 32 HB3 -0.08 -0.17 0.12 -0.04 1.64 1.47 2dkzA16 LEU 32 HG -0.12 0.08 -0.21 -0.04 1.64 1.34 2dkzA16 LEU 32 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 2dkzA16 LEU 32 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.71 2dkzA16 SER 33 H -0.02 0.10 0.14 -0.55 8.46 8.13 2dkzA16 SER 33 HA -0.00 0.19 0.52 -0.75 4.49 4.44 2dkzA16 SER 33 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 2dkzA16 SER 33 HB3 0.04 -0.23 0.10 -0.04 3.93 3.79 2dkzA16 GLU 34 H 0.00 0.24 0.20 -0.55 8.60 8.50 2dkzA16 GLU 34 HA -0.00 0.12 0.36 -0.75 4.29 4.01 2dkzA16 GLU 34 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 2dkzA16 GLU 34 HB3 -0.00 0.08 0.16 -0.04 1.99 2.18 2dkzA16 GLU 34 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 2dkzA16 GLU 34 HG3 0.01 -0.22 0.05 -0.04 2.34 2.14 2dkzA16 ASP 35 H 0.04 0.02 -0.41 -0.55 8.40 7.50 2dkzA16 ASP 35 HA 0.03 0.14 0.42 -0.75 4.63 4.46 2dkzA16 ASP 35 HB2 0.08 -0.06 0.07 -0.04 2.71 2.75 2dkzA16 ASP 35 HB3 0.21 0.07 -0.09 -0.04 2.70 2.85 2dkzA16 VAL 36 H 0.09 0.08 -0.17 -0.55 8.24 7.69 2dkzA16 VAL 36 HA 0.28 0.09 0.36 -0.75 4.13 4.11 2dkzA16 VAL 36 HB -0.04 0.09 0.11 -0.04 2.12 2.24 2dkzA16 VAL 36 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.67 2dkzA16 VAL 36 HG23 0.03 -0.02 0.08 -0.04 0.95 0.99 2dkzA16 ILE 37 H 0.00 0.41 -0.19 -0.55 8.25 7.93 2dkzA16 ILE 37 HA -0.10 0.05 0.33 -0.75 4.18 3.71 2dkzA16 ILE 37 HB -0.00 0.06 0.10 -0.04 1.89 2.01 2dkzA16 ILE 37 HG12 -0.10 -0.02 -0.02 -0.04 1.49 1.31 2dkzA16 ILE 37 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.06 2dkzA16 ILE 37 HG23 -0.01 0.05 0.00 -0.04 0.93 0.93 2dkzA16 ILE 37 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 2dkzA16 SER 38 H 0.05 0.47 -0.15 -0.55 8.46 8.28 2dkzA16 SER 38 HA 0.06 -0.01 0.40 -0.75 4.49 4.18 2dkzA16 SER 38 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 2dkzA16 SER 38 HB3 -0.03 0.09 0.06 -0.04 3.93 4.00 2dkzA16 PHE 39 H 0.27 0.35 -0.59 -0.55 8.34 7.81 2dkzA16 PHE 39 HA 0.14 0.02 0.40 -0.75 4.62 4.42 2dkzA16 PHE 39 HB2 0.19 0.11 0.26 -0.04 3.15 3.66 2dkzA16 PHE 39 HB3 0.43 -0.04 -0.01 -0.04 3.06 3.40 2dkzA16 PHE 39 HD2 0.12 -0.05 -0.07 -0.04 7.28 7.24 2dkzA16 PHE 39 HE2 0.05 -0.02 -0.03 -0.04 7.38 7.34 2dkzA16 PHE 39 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 2dkzA16 PHE 40 H 0.47 0.48 -0.33 -0.55 8.34 8.41 2dkzA16 PHE 40 HA 0.27 0.12 0.69 -0.75 4.62 4.94 2dkzA16 PHE 40 HB2 0.08 0.17 0.16 -0.04 3.15 3.51 2dkzA16 PHE 40 HB3 0.08 0.00 -0.07 -0.04 3.06 3.03 2dkzA16 PHE 40 HD2 0.10 -0.01 -0.17 -0.04 7.28 7.16 2dkzA16 PHE 40 HE2 -0.32 -0.01 -0.07 -0.04 7.38 6.94 2dkzA16 PHE 40 HZ -0.56 -0.03 -0.08 -0.04 7.32 6.61 2dkzA16 VAL 41 H 0.22 0.42 0.09 -0.55 8.24 8.42 2dkzA16 VAL 41 HA 0.11 0.12 0.45 -0.75 4.13 4.07 2dkzA16 VAL 41 HB 0.07 0.03 0.09 -0.04 2.12 2.27 2dkzA16 VAL 41 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 2dkzA16 VAL 41 HG23 0.08 0.08 0.05 -0.04 0.95 1.12 2dkzA16 THR 42 H 0.12 0.40 -0.39 -0.55 8.28 7.85 2dkzA16 THR 42 HA 0.02 0.08 0.60 -0.75 4.39 4.34 2dkzA16 THR 42 HB -0.01 0.03 0.08 -0.04 4.32 4.38 2dkzA16 THR 42 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 2dkzA16 GLU 43 H 0.11 0.19 -0.45 -0.55 8.60 7.90 2dkzA16 GLU 43 HA 0.01 0.16 0.69 -0.75 4.29 4.39 2dkzA16 GLU 43 HB2 0.07 0.14 0.23 -0.04 2.09 2.50 2dkzA16 GLU 43 HB3 -0.05 -0.06 0.21 -0.04 1.99 2.04 2dkzA16 GLU 43 HG2 0.05 -0.03 -0.07 -0.04 2.34 2.25 2dkzA16 GLU 43 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 2dkzA16 LYS 44 H 0.04 0.21 -0.81 -0.55 8.42 7.30 2dkzA16 LYS 44 HA 0.04 0.02 0.22 -0.75 4.32 3.84 2dkzA16 LYS 44 HB2 0.01 0.01 -0.22 -0.04 1.87 1.63 2dkzA16 LYS 44 HB3 0.01 0.12 0.06 -0.04 1.79 1.95 2dkzA16 LYS 44 HG2 0.02 -0.08 0.13 -0.04 1.46 1.50 2dkzA16 LYS 44 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2dkzA16 LYS 44 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2dkzA16 LYS 44 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2dkzA16 LYS 44 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2dkzA16 LYS 44 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2dkzA16 ILE 45 H 0.07 0.45 -0.39 -0.55 8.25 7.83 2dkzA16 ILE 45 HA 0.04 0.01 0.51 -0.75 4.18 3.99 2dkzA16 ILE 45 HB 0.17 -0.10 0.04 -0.04 1.89 1.96 2dkzA16 ILE 45 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 2dkzA16 ILE 45 HG13 -0.31 -0.07 0.07 -0.04 1.21 0.87 2dkzA16 ILE 45 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 2dkzA16 ILE 45 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 2dkzA16 ASP 46 H 0.07 0.12 0.20 -0.55 8.40 8.25 2dkzA16 ASP 46 HA 0.10 0.23 0.79 -0.75 4.63 5.00 2dkzA16 ASP 46 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 2dkzA16 ASP 46 HB3 0.06 0.02 -0.06 -0.04 2.70 2.68 2dkzA16 GLY 47 H 0.09 0.68 0.18 -0.55 8.43 8.83 2dkzA16 GLY 47 HA2 0.12 0.10 0.45 -0.51 4.01 4.18 2dkzA16 GLY 47 HA3 0.09 -0.18 0.39 -0.51 4.01 3.80 2dkzA16 ASN 48 H 0.06 0.05 -0.07 -0.55 8.53 8.02 2dkzA16 ASN 48 HA 0.04 0.20 0.45 -0.75 4.76 4.69 2dkzA16 ASN 48 HB2 0.04 -0.09 0.02 -0.04 2.88 2.81 2dkzA16 ASN 48 HB3 0.03 0.05 -0.10 -0.04 2.79 2.73 2dkzA16 ASN 48 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 2dkzA16 ASN 48 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2dkzA16 LEU 49 H 0.06 -0.05 -0.65 -0.55 8.37 7.18 2dkzA16 LEU 49 HA 0.04 0.12 0.50 -0.75 4.35 4.26 2dkzA16 LEU 49 HB2 0.05 -0.10 0.13 -0.04 1.64 1.68 2dkzA16 LEU 49 HB3 0.06 0.07 0.11 -0.04 1.64 1.85 2dkzA16 LEU 49 HG 0.02 0.09 0.03 -0.04 1.64 1.74 2dkzA16 LEU 49 HD13 0.03 0.00 -0.07 -0.04 0.93 0.86 2dkzA16 LEU 49 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 2dkzA16 LEU 50 H 0.11 0.57 0.04 -0.55 8.37 8.54 2dkzA16 LEU 50 HA 0.15 -0.03 0.40 -0.75 4.35 4.12 2dkzA16 LEU 50 HB2 0.24 -0.06 0.06 -0.04 1.64 1.84 2dkzA16 LEU 50 HB3 0.15 0.13 0.23 -0.04 1.64 2.11 2dkzA16 LEU 50 HG 0.17 0.11 -0.26 -0.04 1.64 1.62 2dkzA16 LEU 50 HD13 0.24 -0.02 -0.05 -0.04 0.93 1.05 2dkzA16 LEU 50 HD23 0.27 -0.02 -0.08 -0.04 0.89 1.02 2dkzA16 VAL 51 H 0.07 0.53 -0.01 -0.55 8.24 8.28 2dkzA16 VAL 51 HA 0.04 0.05 0.34 -0.75 4.13 3.80 2dkzA16 VAL 51 HB 0.01 -0.01 0.03 -0.04 2.12 2.10 2dkzA16 VAL 51 HG13 0.01 0.00 0.01 -0.04 0.97 0.96 2dkzA16 VAL 51 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2dkzA16 GLN 52 H 0.05 0.10 -0.81 -0.55 8.47 7.26 2dkzA16 GLN 52 HA 0.02 0.05 0.56 -0.75 4.36 4.24 2dkzA16 GLN 52 HB2 0.04 0.12 0.20 -0.04 2.15 2.46 2dkzA16 GLN 52 HB3 0.03 -0.13 0.03 -0.04 2.02 1.90 2dkzA16 GLN 52 HG2 0.02 -0.08 0.03 -0.04 2.40 2.33 2dkzA16 GLN 52 HG3 0.02 0.09 0.03 -0.04 2.39 2.49 2dkzA16 GLN 52 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2dkzA16 GLN 52 HE22 0.02 -0.07 -0.03 -0.04 7.69 7.57 2dkzA16 LEU 53 H 0.05 0.37 -0.06 -0.55 8.37 8.18 2dkzA16 LEU 53 HA 0.05 -0.12 0.43 -0.75 4.35 3.96 2dkzA16 LEU 53 HB2 0.06 0.26 0.19 -0.04 1.64 2.12 2dkzA16 LEU 53 HB3 0.03 -0.13 -0.04 -0.04 1.64 1.46 2dkzA16 LEU 53 HG 0.05 0.22 0.02 -0.04 1.64 1.89 2dkzA16 LEU 53 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 2dkzA16 LEU 53 HD23 0.17 -0.03 -0.02 -0.04 0.89 0.97 2dkzA16 THR 54 H 0.05 -0.00 0.25 -0.55 8.28 8.02 2dkzA16 THR 54 HA 0.03 0.37 0.94 -0.75 4.39 4.97 2dkzA16 THR 54 HB 0.02 -0.20 0.14 -0.04 4.32 4.24 2dkzA16 THR 54 HG23 0.02 0.11 -0.04 -0.04 1.22 1.26 2dkzA16 GLU 55 H 0.02 0.30 0.17 -0.55 8.60 8.54 2dkzA16 GLU 55 HA 0.02 0.12 0.37 -0.75 4.29 4.04 2dkzA16 GLU 55 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 2dkzA16 GLU 55 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 2dkzA16 GLU 55 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2dkzA16 GLU 55 HG3 0.01 0.14 -0.00 -0.04 2.34 2.45 2dkzA16 GLU 56 H 0.02 0.08 -0.35 -0.55 8.60 7.81 2dkzA16 GLU 56 HA 0.02 0.17 0.51 -0.75 4.29 4.23 2dkzA16 GLU 56 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2dkzA16 GLU 56 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 2dkzA16 GLU 56 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2dkzA16 GLU 56 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2dkzA16 ILE 57 H 0.04 0.13 -0.09 -0.55 8.25 7.78 2dkzA16 ILE 57 HA 0.05 0.09 0.56 -0.75 4.18 4.13 2dkzA16 ILE 57 HB 0.08 -0.02 0.18 -0.04 1.89 2.10 2dkzA16 ILE 57 HG12 0.03 0.05 0.05 -0.04 1.49 1.58 2dkzA16 ILE 57 HG13 0.03 -0.10 0.11 -0.04 1.21 1.21 2dkzA16 ILE 57 HG23 0.10 0.02 0.05 -0.04 0.93 1.05 2dkzA16 ILE 57 HD13 0.04 0.05 0.07 -0.04 0.88 0.99 2dkzA16 LEU 58 H 0.06 0.52 -0.21 -0.55 8.37 8.20 2dkzA16 LEU 58 HA 0.20 0.04 0.48 -0.75 4.35 4.32 2dkzA16 LEU 58 HB2 0.02 0.09 0.04 -0.04 1.64 1.76 2dkzA16 LEU 58 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 2dkzA16 LEU 58 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 2dkzA16 LEU 58 HD13 0.01 0.01 -0.36 -0.04 0.93 0.55 2dkzA16 LEU 58 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 2dkzA16 SER 59 H 0.05 0.20 -0.45 -0.55 8.46 7.71 2dkzA16 SER 59 HA 0.04 0.15 0.68 -0.75 4.49 4.60 2dkzA16 SER 59 HB2 0.02 0.06 0.04 -0.04 3.95 4.04 2dkzA16 SER 59 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 2dkzA16 GLU 60 H 0.05 0.21 -0.13 -0.55 8.60 8.18 2dkzA16 GLU 60 HA 0.01 0.13 0.63 -0.75 4.29 4.31 2dkzA16 GLU 60 HB2 0.03 -0.05 0.25 -0.04 2.09 2.28 2dkzA16 GLU 60 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 2dkzA16 GLU 60 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.27 2dkzA16 GLU 60 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 2dkzA16 ASP 61 H 0.04 0.23 0.10 -0.55 8.40 8.22 2dkzA16 ASP 61 HA -0.05 0.13 0.57 -0.75 4.63 4.52 2dkzA16 ASP 61 HB2 0.00 0.07 0.28 -0.04 2.71 3.03 2dkzA16 ASP 61 HB3 -0.22 0.00 0.08 -0.04 2.70 2.52 2dkzA16 PHE 62 H 0.16 0.28 0.13 -0.55 8.34 8.35 2dkzA16 PHE 62 HA -0.12 0.05 0.33 -0.75 4.62 4.13 2dkzA16 PHE 62 HB2 -0.04 0.02 0.24 -0.04 3.15 3.33 2dkzA16 PHE 62 HB3 -0.09 -0.08 0.03 -0.04 3.06 2.88 2dkzA16 PHE 62 HD2 -0.13 0.01 -0.00 -0.04 7.28 7.12 2dkzA16 PHE 62 HE2 -0.25 0.04 -0.07 -0.04 7.38 7.05 2dkzA16 PHE 62 HZ -0.69 0.01 -0.02 -0.04 7.32 6.59 2dkzA16 LYS 63 H 0.09 -0.05 -0.89 -0.55 8.42 7.02 2dkzA16 LYS 63 HA 0.03 0.19 0.19 -0.75 4.32 3.97 2dkzA16 LYS 63 HB2 -0.01 0.17 -0.55 -0.04 1.87 1.44 2dkzA16 LYS 63 HB3 -0.00 -0.10 0.16 -0.04 1.79 1.81 2dkzA16 LYS 63 HG2 0.00 -0.15 0.08 -0.04 1.46 1.35 2dkzA16 LYS 63 HG3 0.01 0.30 0.08 -0.04 1.46 1.81 2dkzA16 LYS 63 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 2dkzA16 LYS 63 HD3 -0.01 0.20 -0.03 -0.04 1.68 1.80 2dkzA16 LYS 63 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2dkzA16 LYS 63 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2dkzA16 LEU 64 H 0.07 0.23 -0.36 -0.55 8.37 7.77 2dkzA16 LEU 64 HA -0.02 0.07 0.32 -0.75 4.35 3.96 2dkzA16 LEU 64 HB2 0.00 0.04 -0.03 -0.04 1.64 1.61 2dkzA16 LEU 64 HB3 -0.02 -0.20 0.09 -0.04 1.64 1.47 2dkzA16 LEU 64 HG 0.03 0.14 -0.08 -0.04 1.64 1.70 2dkzA16 LEU 64 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.76 2dkzA16 LEU 64 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.79 2dkzA16 SER 65 H -0.01 0.04 0.16 -0.55 8.46 8.11 2dkzA16 SER 65 HA 0.00 0.24 0.50 -0.75 4.49 4.48 2dkzA16 SER 65 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 2dkzA16 SER 65 HB3 0.00 -0.12 0.11 -0.04 3.93 3.88 2dkzA16 LYS 66 H 0.00 0.23 0.18 -0.55 8.42 8.28 2dkzA16 LYS 66 HA 0.00 0.14 0.32 -0.75 4.32 4.03 2dkzA16 LYS 66 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2dkzA16 LYS 66 HB3 0.00 -0.03 0.10 -0.04 1.79 1.81 2dkzA16 LYS 66 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 2dkzA16 LYS 66 HG3 0.00 -0.00 -0.18 -0.04 1.46 1.24 2dkzA16 LYS 66 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2dkzA16 LYS 66 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 2dkzA16 LYS 66 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2dkzA16 LYS 66 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2dkzA16 LEU 67 H 0.00 0.05 -0.28 -0.55 8.37 7.59 2dkzA16 LEU 67 HA 0.00 0.15 0.42 -0.75 4.35 4.17 2dkzA16 LEU 67 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.62 2dkzA16 LEU 67 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.56 2dkzA16 LEU 67 HG 0.00 0.04 0.01 -0.04 1.64 1.65 2dkzA16 LEU 67 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2dkzA16 LEU 67 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2dkzA16 GLN 68 H -0.01 0.06 -0.27 -0.55 8.47 7.71 2dkzA16 GLN 68 HA -0.03 0.09 0.45 -0.75 4.36 4.12 2dkzA16 GLN 68 HB2 -0.02 0.02 0.17 -0.04 2.15 2.28 2dkzA16 GLN 68 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 2dkzA16 GLN 68 HG2 -0.04 0.01 0.04 -0.04 2.40 2.37 2dkzA16 GLN 68 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 2dkzA16 GLN 68 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 2dkzA16 GLN 68 HE22 0.03 0.06 0.05 -0.04 7.69 7.78 2dkzA16 VAL 69 H -0.01 0.67 -0.11 -0.55 8.24 8.24 2dkzA16 VAL 69 HA -0.01 -0.01 0.24 -0.75 4.13 3.59 2dkzA16 VAL 69 HB 0.00 0.07 -0.09 -0.04 2.12 2.06 2dkzA16 VAL 69 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.88 2dkzA16 VAL 69 HG23 0.01 0.04 -0.32 -0.04 0.95 0.64 2dkzA16 LYS 70 H -0.00 0.23 -0.77 -0.55 8.42 7.32 2dkzA16 LYS 70 HA 0.01 0.04 0.50 -0.75 4.32 4.12 2dkzA16 LYS 70 HB2 0.01 0.18 0.12 -0.04 1.87 2.13 2dkzA16 LYS 70 HB3 0.00 0.06 0.11 -0.04 1.79 1.93 2dkzA16 LYS 70 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2dkzA16 LYS 70 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 2dkzA16 LYS 70 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2dkzA16 LYS 70 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 2dkzA16 LYS 70 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2dkzA16 LYS 70 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2dkzA16 LYS 71 H -0.00 0.51 -0.00 -0.55 8.42 8.36 2dkzA16 LYS 71 HA 0.02 0.05 0.40 -0.75 4.32 4.04 2dkzA16 LYS 71 HB2 -0.02 0.17 0.26 -0.04 1.87 2.25 2dkzA16 LYS 71 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 2dkzA16 LYS 71 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 2dkzA16 LYS 71 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2dkzA16 LYS 71 HD2 -0.02 -0.10 -0.05 -0.04 1.69 1.48 2dkzA16 LYS 71 HD3 -0.01 0.10 -0.07 -0.04 1.68 1.66 2dkzA16 LYS 71 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2dkzA16 LYS 71 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2dkzA16 ILE 72 H -0.02 0.69 -0.08 -0.55 8.25 8.29 2dkzA16 ILE 72 HA -0.01 0.03 0.31 -0.75 4.18 3.76 2dkzA16 ILE 72 HB -0.02 0.03 -0.03 -0.04 1.89 1.84 2dkzA16 ILE 72 HG12 -0.22 -0.03 -0.05 -0.04 1.49 1.15 2dkzA16 ILE 72 HG13 -0.10 0.15 0.00 -0.04 1.21 1.22 2dkzA16 ILE 72 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 2dkzA16 ILE 72 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.53 2dkzA16 MET 73 H 0.02 0.36 -0.37 -0.55 8.47 7.93 2dkzA16 MET 73 HA 0.04 0.03 0.34 -0.75 4.52 4.18 2dkzA16 MET 73 HB2 0.02 0.27 0.24 -0.04 2.15 2.65 2dkzA16 MET 73 HB3 0.02 0.01 -0.02 -0.04 2.03 2.00 2dkzA16 MET 73 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 2dkzA16 MET 73 HG3 0.02 -0.05 0.07 -0.04 2.56 2.56 2dkzA16 MET 73 HE3 0.02 0.02 0.06 -0.04 2.10 2.15 2dkzA16 GLN 74 H 0.04 0.55 -0.18 -0.55 8.47 8.33 2dkzA16 GLN 74 HA 0.02 0.00 0.31 -0.75 4.36 3.94 2dkzA16 GLN 74 HB2 0.04 0.16 0.15 -0.04 2.15 2.47 2dkzA16 GLN 74 HB3 0.07 0.01 -0.06 -0.04 2.02 1.99 2dkzA16 GLN 74 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 2dkzA16 GLN 74 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 2dkzA16 GLN 74 HE21 0.03 0.06 -0.06 -0.04 6.97 6.95 2dkzA16 GLN 74 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 2dkzA16 PHE 75 H 0.16 0.33 -0.57 -0.55 8.34 7.71 2dkzA16 PHE 75 HA -0.04 0.02 0.49 -0.75 4.62 4.33 2dkzA16 PHE 75 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.13 2dkzA16 PHE 75 HB3 -0.03 0.13 0.14 -0.04 3.06 3.26 2dkzA16 PHE 75 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 2dkzA16 PHE 75 HE2 -0.11 -0.06 -0.03 -0.04 7.38 7.14 2dkzA16 PHE 75 HZ -0.05 -0.11 0.05 -0.04 7.32 7.17 2dkzA16 ILE 76 H 0.12 0.53 0.02 -0.55 8.25 8.37 2dkzA16 ILE 76 HA -0.07 -0.03 0.29 -0.75 4.18 3.62 2dkzA16 ILE 76 HB 0.03 0.01 0.13 -0.04 1.89 2.02 2dkzA16 ILE 76 HG12 0.12 -0.10 -0.16 -0.04 1.49 1.31 2dkzA16 ILE 76 HG13 0.14 0.14 -0.01 -0.04 1.21 1.45 2dkzA16 ILE 76 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 2dkzA16 ILE 76 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 2dkzA16 ASN 77 H -0.02 0.44 -0.15 -0.55 8.53 8.25 2dkzA16 ASN 77 HA -0.05 0.03 0.46 -0.75 4.76 4.44 2dkzA16 ASN 77 HB2 -0.02 0.06 0.06 -0.04 2.88 2.94 2dkzA16 ASN 77 HB3 -0.03 0.07 -0.11 -0.04 2.79 2.67 2dkzA16 ASN 77 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 2dkzA16 ASN 77 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 2dkzA16 GLY 78 H -0.09 0.25 -0.36 -0.55 8.43 7.69 2dkzA16 GLY 78 HA2 -0.17 -0.04 0.40 -0.51 4.01 3.69 2dkzA16 GLY 78 HA3 -0.15 0.14 0.61 -0.51 4.01 4.10 2dkzA16 SER 79 H -0.05 0.08 0.13 -0.55 8.46 8.07 2dkzA16 SER 79 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 2dkzA16 SER 79 HB2 0.02 -0.01 0.14 -0.04 3.95 4.05 2dkzA16 SER 79 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2dkzA16 GLY 80 H -0.01 0.07 0.15 -0.55 8.43 8.10 2dkzA16 GLY 80 HA2 -0.02 0.17 0.82 -0.51 4.01 4.47 2dkzA16 GLY 80 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 2dkzA16 PRO 81 HA -0.01 0.02 0.46 -0.51 4.44 4.41 2dkzA16 PRO 81 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.21 2dkzA16 PRO 81 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2dkzA16 PRO 81 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 2dkzA16 PRO 81 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 2dkzA16 PRO 81 HD2 -0.02 0.14 0.22 -0.04 3.68 3.98 2dkzA16 PRO 81 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 2dkzA16 SER 82 H -0.00 0.17 0.10 -0.55 8.46 8.18 2dkzA16 SER 82 HA -0.00 0.07 0.59 -0.75 4.49 4.38 2dkzA16 SER 82 HB2 -0.00 0.06 -0.12 -0.04 3.95 3.84 2dkzA16 SER 82 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2dkzA16 SER 83 H -0.00 0.25 0.13 -0.55 8.46 8.29 2dkzA16 SER 83 HA -0.00 0.17 0.90 -0.75 4.49 4.81 2dkzA16 SER 83 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2dkzA16 SER 83 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.90 2dkzA16 GLY 84 H -0.00 0.18 0.06 -0.55 8.43 8.12 2dkzA16 GLY 84 HA2 -0.00 0.05 0.16 -0.51 4.01 3.71 2dkzA16 GLY 84 HA3 -0.00 0.26 0.70 -0.51 4.01 4.45