============================================================================= 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 -14.942 -8.306 -1.738 -99.200 -91.000 TRP6 9 1.020 -15.195 -9.973 -0.088 -99.200 -91.000 PHE 29 1.000 -16.876 -7.764 8.385 -99.200 -91.000 PHE 39 1.000 -12.269 -28.821 10.039 -99.200 -91.000 PHE 40 1.000 -17.746 -23.143 7.363 -99.200 -91.000 PHE 62 1.000 -18.870 -27.569 9.212 -99.200 -91.000 PHE 75 1.000 -19.812 -13.488 7.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkzA11 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2dkzA11 GLY 1 HA3 -0.00 -0.08 0.17 -0.51 4.01 3.59 2dkzA11 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.07 2dkzA11 SER 2 HA -0.00 0.15 0.36 -0.75 4.49 4.24 2dkzA11 SER 2 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2dkzA11 SER 2 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2dkzA11 SER 3 H -0.00 -0.03 -0.27 -0.55 8.46 7.61 2dkzA11 SER 3 HA 0.00 -0.03 0.19 -0.75 4.49 3.90 2dkzA11 SER 3 HB2 0.00 0.28 -0.03 -0.04 3.95 4.17 2dkzA11 SER 3 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 2dkzA11 GLY 4 H -0.00 -0.03 -0.20 -0.55 8.43 7.65 2dkzA11 GLY 4 HA2 -0.01 0.17 0.40 -0.51 4.01 4.06 2dkzA11 GLY 4 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.74 2dkzA11 SER 5 H -0.00 0.45 0.35 -0.55 8.46 8.71 2dkzA11 SER 5 HA 0.00 0.13 0.87 -0.75 4.49 4.74 2dkzA11 SER 5 HB2 0.01 0.14 0.06 -0.04 3.95 4.12 2dkzA11 SER 5 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 2dkzA11 SER 6 H 0.01 0.17 0.04 -0.55 8.46 8.13 2dkzA11 SER 6 HA -0.00 0.16 0.73 -0.75 4.49 4.63 2dkzA11 SER 6 HB2 0.00 -0.04 -0.07 -0.04 3.95 3.80 2dkzA11 SER 6 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 2dkzA11 GLY 7 H 0.02 0.25 -0.02 -0.55 8.43 8.13 2dkzA11 GLY 7 HA2 0.03 0.09 0.62 -0.51 4.01 4.24 2dkzA11 GLY 7 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 2dkzA11 PRO 8 HA 0.12 0.03 0.46 -0.51 4.44 4.54 2dkzA11 PRO 8 HB2 0.13 0.17 -0.03 -0.04 2.28 2.51 2dkzA11 PRO 8 HB3 0.09 -0.00 0.10 -0.04 2.02 2.16 2dkzA11 PRO 8 HG2 0.06 0.08 -0.01 -0.04 2.03 2.12 2dkzA11 PRO 8 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 2dkzA11 PRO 8 HD2 0.04 -0.02 0.14 -0.04 3.68 3.79 2dkzA11 PRO 8 HD3 0.05 0.12 0.12 -0.04 3.65 3.89 2dkzA11 TRP 9 H 0.30 0.06 0.17 -0.55 7.97 7.96 2dkzA11 TRP 9 HA 0.01 0.12 0.62 -0.75 4.62 4.62 2dkzA11 TRP 9 HB2 0.01 0.01 0.09 -0.04 3.23 3.30 2dkzA11 TRP 9 HB3 0.02 -0.04 0.10 -0.04 3.23 3.28 2dkzA11 TRP 9 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 2dkzA11 TRP 9 HE1 0.00 -0.06 -0.02 -0.04 10.20 10.09 2dkzA11 TRP 9 HE3 0.04 0.01 -0.40 -0.04 7.59 7.20 2dkzA11 TRP 9 HZ2 0.01 -0.10 -0.09 -0.04 7.44 7.23 2dkzA11 TRP 9 HZ3 0.05 0.06 -0.29 -0.04 7.13 6.92 2dkzA11 TRP 9 HH2 0.04 -0.06 -0.18 -0.04 7.19 6.96 2dkzA11 GLN 10 H -1.11 0.19 0.19 -0.55 8.47 7.19 2dkzA11 GLN 10 HA -0.61 0.16 0.72 -0.75 4.36 3.87 2dkzA11 GLN 10 HB2 -0.36 -0.04 -0.07 -0.04 2.15 1.64 2dkzA11 GLN 10 HB3 -0.53 0.15 0.00 -0.04 2.02 1.60 2dkzA11 GLN 10 HG2 -0.12 0.00 0.07 -0.04 2.40 2.31 2dkzA11 GLN 10 HG3 0.01 0.06 -0.29 -0.04 2.39 2.13 2dkzA11 GLN 10 HE21 0.06 -0.02 -0.16 -0.04 6.97 6.81 2dkzA11 GLN 10 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.67 2dkzA11 PRO 11 HA -0.42 -0.03 0.46 -0.51 4.44 3.94 2dkzA11 PRO 11 HB2 -0.14 0.13 0.03 -0.04 2.28 2.27 2dkzA11 PRO 11 HB3 0.13 -0.10 0.12 -0.04 2.02 2.13 2dkzA11 PRO 11 HG2 -0.53 0.11 0.09 -0.04 2.03 1.65 2dkzA11 PRO 11 HG3 0.09 0.09 0.13 -0.04 2.03 2.30 2dkzA11 PRO 11 HD2 -0.69 0.14 0.22 -0.04 3.68 3.30 2dkzA11 PRO 11 HD3 -0.25 0.12 0.16 -0.04 3.65 3.64 2dkzA11 PRO 12 HA -0.19 0.18 0.43 -0.51 4.44 4.35 2dkzA11 PRO 12 HB2 -0.07 -0.13 0.15 -0.04 2.28 2.19 2dkzA11 PRO 12 HB3 -0.07 0.13 0.15 -0.04 2.02 2.19 2dkzA11 PRO 12 HG2 -0.03 -0.27 0.10 -0.04 2.03 1.79 2dkzA11 PRO 12 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 2dkzA11 PRO 12 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 2dkzA11 PRO 12 HD3 -0.03 0.19 0.21 -0.04 3.65 3.99 2dkzA11 ALA 13 H -0.11 0.12 0.13 -0.55 8.40 7.99 2dkzA11 ALA 13 HA -0.17 0.33 0.72 -0.75 4.34 4.46 2dkzA11 ALA 13 HB3 -0.10 0.02 0.15 -0.04 1.41 1.43 2dkzA11 ASP 14 H -0.09 -0.16 -0.48 -0.55 8.40 7.12 2dkzA11 ASP 14 HA -0.05 0.36 0.84 -0.75 4.63 5.03 2dkzA11 ASP 14 HB2 -0.03 -0.11 0.02 -0.04 2.71 2.54 2dkzA11 ASP 14 HB3 -0.02 -0.15 -0.03 -0.04 2.70 2.46 2dkzA11 LEU 15 H -0.04 -0.07 0.02 -0.55 8.37 7.73 2dkzA11 LEU 15 HA 0.04 -0.06 0.28 -0.75 4.35 3.86 2dkzA11 LEU 15 HB2 -0.00 0.36 -0.09 -0.04 1.64 1.86 2dkzA11 LEU 15 HB3 0.10 -0.08 0.17 -0.04 1.64 1.78 2dkzA11 LEU 15 HG -0.17 0.00 -0.29 -0.04 1.64 1.14 2dkzA11 LEU 15 HD13 -0.34 0.05 -0.10 -0.04 0.93 0.49 2dkzA11 LEU 15 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.85 2dkzA11 SER 16 H 0.01 -0.09 -0.36 -0.55 8.46 7.48 2dkzA11 SER 16 HA 0.04 0.24 0.63 -0.75 4.49 4.64 2dkzA11 SER 16 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.82 2dkzA11 SER 16 HB3 0.02 0.03 0.02 -0.04 3.93 3.95 2dkzA11 GLY 17 H 0.03 -0.02 0.02 -0.55 8.43 7.91 2dkzA11 GLY 17 HA2 0.03 0.23 0.67 -0.51 4.01 4.44 2dkzA11 GLY 17 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 2dkzA11 LEU 18 H 0.06 0.07 -0.71 -0.55 8.37 7.25 2dkzA11 LEU 18 HA 0.09 0.21 0.83 -0.75 4.35 4.73 2dkzA11 LEU 18 HB2 0.11 -0.00 -0.03 -0.04 1.64 1.68 2dkzA11 LEU 18 HB3 0.13 0.02 -0.03 -0.04 1.64 1.72 2dkzA11 LEU 18 HG 0.10 -0.18 -0.13 -0.04 1.64 1.39 2dkzA11 LEU 18 HD13 0.19 0.04 -0.03 -0.04 0.93 1.09 2dkzA11 LEU 18 HD23 0.20 0.03 -0.03 -0.04 0.89 1.04 2dkzA11 SER 19 H 0.07 0.16 0.18 -0.55 8.46 8.32 2dkzA11 SER 19 HA 0.05 0.24 0.77 -0.75 4.49 4.80 2dkzA11 SER 19 HB2 0.03 0.07 0.18 -0.04 3.95 4.19 2dkzA11 SER 19 HB3 0.03 0.14 0.10 -0.04 3.93 4.17 2dkzA11 ILE 20 H 0.04 0.25 0.17 -0.55 8.25 8.16 2dkzA11 ILE 20 HA 0.08 0.29 0.47 -0.75 4.18 4.26 2dkzA11 ILE 20 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 2dkzA11 ILE 20 HG12 0.06 0.18 -0.44 -0.04 1.49 1.24 2dkzA11 ILE 20 HG13 0.04 -0.16 0.03 -0.04 1.21 1.09 2dkzA11 ILE 20 HG23 0.06 0.06 -0.02 -0.04 0.93 1.00 2dkzA11 ILE 20 HD13 0.03 0.03 -0.01 -0.04 0.88 0.88 2dkzA11 GLU 21 H 0.02 0.08 -0.14 -0.55 8.60 8.01 2dkzA11 GLU 21 HA 0.00 0.15 0.42 -0.75 4.29 4.11 2dkzA11 GLU 21 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 2dkzA11 GLU 21 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 2dkzA11 GLU 21 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 2dkzA11 GLU 21 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2dkzA11 GLU 22 H 0.03 0.05 -0.50 -0.55 8.60 7.63 2dkzA11 GLU 22 HA -0.06 0.16 0.51 -0.75 4.29 4.15 2dkzA11 GLU 22 HB2 0.08 0.01 0.19 -0.04 2.09 2.33 2dkzA11 GLU 22 HB3 0.16 0.06 0.00 -0.04 1.99 2.17 2dkzA11 GLU 22 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2dkzA11 GLU 22 HG3 0.07 -0.08 0.13 -0.04 2.34 2.41 2dkzA11 VAL 23 H 0.08 0.52 -0.09 -0.55 8.24 8.20 2dkzA11 VAL 23 HA 0.12 0.02 0.34 -0.75 4.13 3.85 2dkzA11 VAL 23 HB 0.12 0.20 0.02 -0.04 2.12 2.42 2dkzA11 VAL 23 HG13 0.15 -0.00 -0.15 -0.04 0.97 0.92 2dkzA11 VAL 23 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.77 2dkzA11 SER 24 H 0.04 0.31 -0.47 -0.55 8.46 7.79 2dkzA11 SER 24 HA -0.00 0.01 0.31 -0.75 4.49 4.05 2dkzA11 SER 24 HB2 -0.02 0.05 -0.08 -0.04 3.95 3.85 2dkzA11 SER 24 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 2dkzA11 LYS 25 H 0.01 0.37 -0.56 -0.55 8.42 7.69 2dkzA11 LYS 25 HA 0.03 0.12 0.76 -0.75 4.32 4.48 2dkzA11 LYS 25 HB2 -0.11 0.09 0.05 -0.04 1.87 1.86 2dkzA11 LYS 25 HB3 -0.04 0.01 0.03 -0.04 1.79 1.74 2dkzA11 LYS 25 HG2 -0.10 -0.02 -0.11 -0.04 1.46 1.18 2dkzA11 LYS 25 HG3 -0.16 0.12 0.06 -0.04 1.46 1.43 2dkzA11 LYS 25 HD2 -0.78 -0.00 -0.02 -0.04 1.69 0.84 2dkzA11 LYS 25 HD3 -0.28 0.00 -0.02 -0.04 1.68 1.34 2dkzA11 LYS 25 HE2 -0.18 -0.01 -0.02 -0.04 2.99 2.73 2dkzA11 LYS 25 HE3 -0.25 0.03 -0.03 -0.04 2.99 2.70 2dkzA11 SER 26 H 0.14 0.33 0.01 -0.55 8.46 8.40 2dkzA11 SER 26 HA 0.34 0.07 0.37 -0.75 4.49 4.52 2dkzA11 SER 26 HB2 0.06 0.08 0.17 -0.04 3.95 4.21 2dkzA11 SER 26 HB3 0.29 0.06 0.00 -0.04 3.93 4.25 2dkzA11 LEU 27 H -0.12 0.42 -0.26 -0.55 8.37 7.86 2dkzA11 LEU 27 HA -0.51 0.11 0.41 -0.75 4.35 3.61 2dkzA11 LEU 27 HB2 -0.17 0.09 -0.02 -0.04 1.64 1.49 2dkzA11 LEU 27 HB3 -0.24 -0.11 -0.05 -0.04 1.64 1.21 2dkzA11 LEU 27 HG -0.34 0.11 -0.03 -0.04 1.64 1.34 2dkzA11 LEU 27 HD13 -0.54 -0.03 -0.12 -0.04 0.93 0.21 2dkzA11 LEU 27 HD23 -0.51 0.00 -0.08 -0.04 0.89 0.26 2dkzA11 ARG 28 H -0.00 0.20 -0.47 -0.55 8.46 7.64 2dkzA11 ARG 28 HA -0.00 -0.09 0.36 -0.75 4.34 3.86 2dkzA11 ARG 28 HB2 0.06 0.02 0.24 -0.04 1.90 2.18 2dkzA11 ARG 28 HB3 0.13 0.08 -0.02 -0.04 1.80 1.95 2dkzA11 ARG 28 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 2dkzA11 ARG 28 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 2dkzA11 ARG 28 HD2 0.06 0.06 -0.01 -0.04 3.22 3.29 2dkzA11 ARG 28 HD3 0.01 -0.04 0.13 -0.04 3.22 3.29 2dkzA11 PHE 29 H 0.20 0.30 -0.61 -0.55 8.34 7.68 2dkzA11 PHE 29 HA 0.07 0.03 0.36 -0.75 4.62 4.33 2dkzA11 PHE 29 HB2 0.16 -0.02 0.14 -0.04 3.15 3.40 2dkzA11 PHE 29 HB3 0.18 0.06 0.12 -0.04 3.06 3.38 2dkzA11 PHE 29 HD2 0.18 -0.01 -0.02 -0.04 7.28 7.38 2dkzA11 PHE 29 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.32 2dkzA11 PHE 29 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2dkzA11 ILE 30 H 0.03 0.23 -0.17 -0.55 8.25 7.79 2dkzA11 ILE 30 HA -0.17 0.13 0.61 -0.75 4.18 3.99 2dkzA11 ILE 30 HB -0.03 -0.04 -0.03 -0.04 1.89 1.75 2dkzA11 ILE 30 HG12 -0.18 0.07 0.11 -0.04 1.49 1.45 2dkzA11 ILE 30 HG13 -0.10 -0.03 -0.26 -0.04 1.21 0.78 2dkzA11 ILE 30 HG23 0.19 0.02 -0.06 -0.04 0.93 1.03 2dkzA11 ILE 30 HD13 -0.12 -0.03 -0.16 -0.04 0.88 0.52 2dkzA11 GLY 31 H -0.06 0.34 -0.18 -0.55 8.43 7.99 2dkzA11 GLY 31 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.77 2dkzA11 GLY 31 HA3 -0.05 0.12 0.58 -0.51 4.01 4.15 2dkzA11 LEU 32 H -0.06 0.09 -0.02 -0.55 8.37 7.83 2dkzA11 LEU 32 HA -0.05 0.23 0.80 -0.75 4.35 4.58 2dkzA11 LEU 32 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.45 2dkzA11 LEU 32 HB3 -0.08 -0.18 0.12 -0.04 1.64 1.46 2dkzA11 LEU 32 HG -0.13 0.09 -0.22 -0.04 1.64 1.34 2dkzA11 LEU 32 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.59 2dkzA11 LEU 32 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 2dkzA11 SER 33 H -0.03 0.09 0.14 -0.55 8.46 8.12 2dkzA11 SER 33 HA -0.00 0.19 0.52 -0.75 4.49 4.45 2dkzA11 SER 33 HB2 0.02 0.01 0.21 -0.04 3.95 4.15 2dkzA11 SER 33 HB3 0.04 -0.18 0.07 -0.04 3.93 3.81 2dkzA11 GLU 34 H 0.01 0.24 0.21 -0.55 8.60 8.51 2dkzA11 GLU 34 HA 0.00 0.13 0.37 -0.75 4.29 4.04 2dkzA11 GLU 34 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2dkzA11 GLU 34 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2dkzA11 GLU 34 HG2 -0.00 0.06 0.09 -0.04 2.34 2.44 2dkzA11 GLU 34 HG3 0.00 -0.01 0.13 -0.04 2.34 2.42 2dkzA11 ASP 35 H 0.05 0.02 -0.38 -0.55 8.40 7.54 2dkzA11 ASP 35 HA 0.04 0.15 0.47 -0.75 4.63 4.53 2dkzA11 ASP 35 HB2 0.10 -0.07 0.06 -0.04 2.71 2.76 2dkzA11 ASP 35 HB3 0.23 0.08 -0.08 -0.04 2.70 2.89 2dkzA11 VAL 36 H 0.10 0.07 -0.21 -0.55 8.24 7.65 2dkzA11 VAL 36 HA 0.29 0.10 0.38 -0.75 4.13 4.16 2dkzA11 VAL 36 HB -0.02 0.10 0.12 -0.04 2.12 2.28 2dkzA11 VAL 36 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 2dkzA11 VAL 36 HG23 0.04 -0.03 0.09 -0.04 0.95 1.00 2dkzA11 ILE 37 H 0.01 0.44 -0.18 -0.55 8.25 7.97 2dkzA11 ILE 37 HA -0.10 0.06 0.33 -0.75 4.18 3.71 2dkzA11 ILE 37 HB 0.00 0.06 0.10 -0.04 1.89 2.01 2dkzA11 ILE 37 HG12 -0.10 -0.04 -0.05 -0.04 1.49 1.26 2dkzA11 ILE 37 HG13 -0.05 0.07 -0.09 -0.04 1.21 1.09 2dkzA11 ILE 37 HG23 -0.01 0.05 0.01 -0.04 0.93 0.93 2dkzA11 ILE 37 HD13 -0.03 0.04 -0.07 -0.04 0.88 0.78 2dkzA11 SER 38 H 0.06 0.40 -0.18 -0.55 8.46 8.19 2dkzA11 SER 38 HA 0.06 -0.00 0.41 -0.75 4.49 4.20 2dkzA11 SER 38 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 2dkzA11 SER 38 HB3 -0.03 0.10 0.05 -0.04 3.93 4.00 2dkzA11 PHE 39 H 0.27 0.33 -0.58 -0.55 8.34 7.81 2dkzA11 PHE 39 HA 0.14 0.02 0.37 -0.75 4.62 4.39 2dkzA11 PHE 39 HB2 0.21 0.10 0.25 -0.04 3.15 3.67 2dkzA11 PHE 39 HB3 0.47 -0.03 -0.03 -0.04 3.06 3.43 2dkzA11 PHE 39 HD2 0.10 -0.04 -0.08 -0.04 7.28 7.23 2dkzA11 PHE 39 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2dkzA11 PHE 39 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 2dkzA11 PHE 40 H 0.48 0.45 -0.42 -0.55 8.34 8.30 2dkzA11 PHE 40 HA 0.28 0.11 0.64 -0.75 4.62 4.90 2dkzA11 PHE 40 HB2 0.08 0.20 0.15 -0.04 3.15 3.53 2dkzA11 PHE 40 HB3 0.07 -0.01 -0.08 -0.04 3.06 3.01 2dkzA11 PHE 40 HD2 0.09 -0.01 -0.16 -0.04 7.28 7.16 2dkzA11 PHE 40 HE2 -0.32 -0.00 -0.07 -0.04 7.38 6.94 2dkzA11 PHE 40 HZ -0.43 -0.01 -0.06 -0.04 7.32 6.78 2dkzA11 VAL 41 H 0.22 0.37 0.05 -0.55 8.24 8.34 2dkzA11 VAL 41 HA 0.11 0.09 0.44 -0.75 4.13 4.01 2dkzA11 VAL 41 HB 0.07 0.05 0.10 -0.04 2.12 2.30 2dkzA11 VAL 41 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.92 2dkzA11 VAL 41 HG23 0.08 0.07 0.02 -0.04 0.95 1.07 2dkzA11 THR 42 H 0.11 0.53 -0.27 -0.55 8.28 8.11 2dkzA11 THR 42 HA 0.02 0.06 0.53 -0.75 4.39 4.25 2dkzA11 THR 42 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 2dkzA11 THR 42 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2dkzA11 GLU 43 H 0.11 0.19 -0.53 -0.55 8.60 7.82 2dkzA11 GLU 43 HA 0.01 0.15 0.67 -0.75 4.29 4.37 2dkzA11 GLU 43 HB2 0.11 0.16 0.22 -0.04 2.09 2.54 2dkzA11 GLU 43 HB3 -0.02 -0.07 0.19 -0.04 1.99 2.06 2dkzA11 GLU 43 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 2dkzA11 GLU 43 HG3 -0.10 0.05 0.06 -0.04 2.34 2.31 2dkzA11 LYS 44 H 0.04 0.23 -0.80 -0.55 8.42 7.34 2dkzA11 LYS 44 HA 0.04 0.02 0.23 -0.75 4.32 3.85 2dkzA11 LYS 44 HB2 0.01 0.01 -0.21 -0.04 1.87 1.64 2dkzA11 LYS 44 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 2dkzA11 LYS 44 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 2dkzA11 LYS 44 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 2dkzA11 LYS 44 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2dkzA11 LYS 44 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2dkzA11 LYS 44 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2dkzA11 LYS 44 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 2dkzA11 ILE 45 H 0.07 0.49 -0.38 -0.55 8.25 7.88 2dkzA11 ILE 45 HA 0.03 0.03 0.53 -0.75 4.18 4.01 2dkzA11 ILE 45 HB 0.13 -0.10 0.03 -0.04 1.89 1.91 2dkzA11 ILE 45 HG12 0.03 0.03 -0.03 -0.04 1.49 1.48 2dkzA11 ILE 45 HG13 -0.32 -0.07 0.06 -0.04 1.21 0.84 2dkzA11 ILE 45 HG23 -0.13 -0.03 -0.12 -0.04 0.93 0.61 2dkzA11 ILE 45 HD13 0.02 0.04 -0.03 -0.04 0.88 0.87 2dkzA11 ASP 46 H 0.06 0.14 0.18 -0.55 8.40 8.23 2dkzA11 ASP 46 HA 0.10 0.19 0.66 -0.75 4.63 4.83 2dkzA11 ASP 46 HB2 0.06 -0.03 0.17 -0.04 2.71 2.87 2dkzA11 ASP 46 HB3 0.05 0.06 -0.08 -0.04 2.70 2.69 2dkzA11 GLY 47 H 0.08 0.42 -0.02 -0.55 8.43 8.37 2dkzA11 GLY 47 HA2 0.12 0.09 0.39 -0.51 4.01 4.10 2dkzA11 GLY 47 HA3 0.09 -0.10 0.24 -0.51 4.01 3.72 2dkzA11 ASN 48 H 0.05 0.19 0.07 -0.55 8.53 8.30 2dkzA11 ASN 48 HA 0.04 0.09 0.49 -0.75 4.76 4.63 2dkzA11 ASN 48 HB2 0.03 0.14 0.22 -0.04 2.88 3.23 2dkzA11 ASN 48 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 2dkzA11 ASN 48 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 2dkzA11 ASN 48 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 2dkzA11 LEU 49 H 0.06 -0.05 -0.70 -0.55 8.37 7.13 2dkzA11 LEU 49 HA 0.03 0.11 0.52 -0.75 4.35 4.27 2dkzA11 LEU 49 HB2 0.04 -0.08 0.12 -0.04 1.64 1.68 2dkzA11 LEU 49 HB3 0.04 0.07 0.11 -0.04 1.64 1.83 2dkzA11 LEU 49 HG 0.02 0.09 0.04 -0.04 1.64 1.74 2dkzA11 LEU 49 HD13 0.01 0.01 -0.10 -0.04 0.93 0.82 2dkzA11 LEU 49 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 2dkzA11 LEU 50 H 0.10 0.57 0.06 -0.55 8.37 8.56 2dkzA11 LEU 50 HA 0.12 -0.03 0.42 -0.75 4.35 4.11 2dkzA11 LEU 50 HB2 0.24 -0.09 0.05 -0.04 1.64 1.80 2dkzA11 LEU 50 HB3 0.15 0.16 0.26 -0.04 1.64 2.17 2dkzA11 LEU 50 HG 0.19 0.12 -0.29 -0.04 1.64 1.61 2dkzA11 LEU 50 HD13 0.23 -0.01 -0.04 -0.04 0.93 1.07 2dkzA11 LEU 50 HD23 0.27 -0.02 -0.09 -0.04 0.89 1.01 2dkzA11 VAL 51 H 0.08 0.57 -0.01 -0.55 8.24 8.33 2dkzA11 VAL 51 HA 0.05 0.07 0.36 -0.75 4.13 3.86 2dkzA11 VAL 51 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 2dkzA11 VAL 51 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2dkzA11 VAL 51 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2dkzA11 GLN 52 H 0.04 0.10 -0.72 -0.55 8.47 7.34 2dkzA11 GLN 52 HA 0.02 0.06 0.59 -0.75 4.36 4.28 2dkzA11 GLN 52 HB2 0.03 0.08 0.22 -0.04 2.15 2.44 2dkzA11 GLN 52 HB3 0.02 -0.13 0.01 -0.04 2.02 1.89 2dkzA11 GLN 52 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 2dkzA11 GLN 52 HG3 0.02 0.14 0.06 -0.04 2.39 2.57 2dkzA11 GLN 52 HE21 0.03 0.17 -0.08 -0.04 6.97 7.04 2dkzA11 GLN 52 HE22 0.02 -0.10 -0.05 -0.04 7.69 7.52 2dkzA11 LEU 53 H 0.04 0.37 -0.10 -0.55 8.37 8.14 2dkzA11 LEU 53 HA 0.03 -0.15 0.41 -0.75 4.35 3.89 2dkzA11 LEU 53 HB2 0.04 0.27 0.24 -0.04 1.64 2.15 2dkzA11 LEU 53 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.54 2dkzA11 LEU 53 HG 0.00 0.10 0.03 -0.04 1.64 1.73 2dkzA11 LEU 53 HD13 -0.24 -0.03 -0.05 -0.04 0.93 0.57 2dkzA11 LEU 53 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 2dkzA11 THR 54 H 0.03 -0.05 0.19 -0.55 8.28 7.91 2dkzA11 THR 54 HA 0.02 0.37 0.84 -0.75 4.39 4.87 2dkzA11 THR 54 HB 0.02 -0.15 0.25 -0.04 4.32 4.40 2dkzA11 THR 54 HG23 0.02 0.08 0.02 -0.04 1.22 1.31 2dkzA11 GLU 55 H 0.02 0.19 0.21 -0.55 8.60 8.47 2dkzA11 GLU 55 HA 0.02 0.23 0.72 -0.75 4.29 4.50 2dkzA11 GLU 55 HB2 0.02 0.11 0.09 -0.04 2.09 2.27 2dkzA11 GLU 55 HB3 0.01 -0.02 0.14 -0.04 1.99 2.09 2dkzA11 GLU 55 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 2dkzA11 GLU 55 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 2dkzA11 GLU 56 H 0.02 0.10 0.11 -0.55 8.60 8.28 2dkzA11 GLU 56 HA 0.02 0.18 0.47 -0.75 4.29 4.20 2dkzA11 GLU 56 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 2dkzA11 GLU 56 HB3 0.02 0.07 0.02 -0.04 1.99 2.05 2dkzA11 GLU 56 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 2dkzA11 GLU 56 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2dkzA11 ILE 57 H 0.03 0.07 -0.32 -0.55 8.25 7.48 2dkzA11 ILE 57 HA 0.05 0.13 0.58 -0.75 4.18 4.18 2dkzA11 ILE 57 HB 0.06 0.03 0.04 -0.04 1.89 1.98 2dkzA11 ILE 57 HG12 0.03 0.07 0.01 -0.04 1.49 1.56 2dkzA11 ILE 57 HG13 0.03 -0.12 0.01 -0.04 1.21 1.09 2dkzA11 ILE 57 HG23 0.10 0.02 -0.00 -0.04 0.93 1.01 2dkzA11 ILE 57 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 2dkzA11 LEU 58 H 0.04 0.19 -0.42 -0.55 8.37 7.63 2dkzA11 LEU 58 HA 0.10 0.04 0.41 -0.75 4.35 4.14 2dkzA11 LEU 58 HB2 0.01 0.14 0.16 -0.04 1.64 1.92 2dkzA11 LEU 58 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.52 2dkzA11 LEU 58 HG -0.03 0.05 0.05 -0.04 1.64 1.67 2dkzA11 LEU 58 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2dkzA11 LEU 58 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 2dkzA11 SER 59 H 0.04 0.17 -0.54 -0.55 8.46 7.58 2dkzA11 SER 59 HA 0.03 0.13 0.73 -0.75 4.49 4.62 2dkzA11 SER 59 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 2dkzA11 SER 59 HB3 0.02 0.05 -0.07 -0.04 3.93 3.89 2dkzA11 GLU 60 H 0.04 0.08 -0.19 -0.55 8.60 7.99 2dkzA11 GLU 60 HA 0.01 0.12 0.56 -0.75 4.29 4.23 2dkzA11 GLU 60 HB2 0.03 -0.08 0.31 -0.04 2.09 2.30 2dkzA11 GLU 60 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2dkzA11 GLU 60 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2dkzA11 GLU 60 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2dkzA11 ASP 61 H 0.05 0.26 0.12 -0.55 8.40 8.27 2dkzA11 ASP 61 HA -0.04 0.13 0.55 -0.75 4.63 4.52 2dkzA11 ASP 61 HB2 0.05 0.05 0.23 -0.04 2.71 3.00 2dkzA11 ASP 61 HB3 -0.16 0.03 0.02 -0.04 2.70 2.55 2dkzA11 PHE 62 H 0.21 0.19 0.06 -0.55 8.34 8.25 2dkzA11 PHE 62 HA -0.14 0.05 0.32 -0.75 4.62 4.09 2dkzA11 PHE 62 HB2 -0.05 0.01 0.21 -0.04 3.15 3.27 2dkzA11 PHE 62 HB3 -0.12 -0.07 -0.01 -0.04 3.06 2.82 2dkzA11 PHE 62 HD2 -0.14 -0.02 -0.01 -0.04 7.28 7.07 2dkzA11 PHE 62 HE2 -0.15 0.04 -0.09 -0.04 7.38 7.13 2dkzA11 PHE 62 HZ -0.53 0.02 -0.01 -0.04 7.32 6.76 2dkzA11 LYS 63 H 0.10 0.01 -0.71 -0.55 8.42 7.26 2dkzA11 LYS 63 HA 0.02 0.09 0.27 -0.75 4.32 3.95 2dkzA11 LYS 63 HB2 -0.02 0.11 0.07 -0.04 1.87 1.98 2dkzA11 LYS 63 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.78 2dkzA11 LYS 63 HG2 0.01 -0.13 -0.87 -0.04 1.46 0.42 2dkzA11 LYS 63 HG3 -0.02 0.11 -0.30 -0.04 1.46 1.21 2dkzA11 LYS 63 HD2 -0.00 -0.16 0.03 -0.04 1.69 1.51 2dkzA11 LYS 63 HD3 0.00 0.08 0.11 -0.04 1.68 1.83 2dkzA11 LYS 63 HE2 -0.01 0.22 0.11 -0.04 2.99 3.27 2dkzA11 LYS 63 HE3 -0.01 -0.12 0.02 -0.04 2.99 2.84 2dkzA11 LEU 64 H 0.05 0.30 -0.13 -0.55 8.37 8.04 2dkzA11 LEU 64 HA -0.03 0.09 0.32 -0.75 4.35 3.98 2dkzA11 LEU 64 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.61 2dkzA11 LEU 64 HB3 -0.02 -0.23 0.12 -0.04 1.64 1.48 2dkzA11 LEU 64 HG 0.03 0.10 -0.10 -0.04 1.64 1.63 2dkzA11 LEU 64 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 2dkzA11 LEU 64 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2dkzA11 SER 65 H -0.01 0.03 0.16 -0.55 8.46 8.10 2dkzA11 SER 65 HA 0.00 0.23 0.49 -0.75 4.49 4.46 2dkzA11 SER 65 HB2 0.00 0.12 0.18 -0.04 3.95 4.21 2dkzA11 SER 65 HB3 -0.00 -0.23 0.15 -0.04 3.93 3.80 2dkzA11 LYS 66 H 0.00 0.23 0.18 -0.55 8.42 8.28 2dkzA11 LYS 66 HA 0.00 0.14 0.32 -0.75 4.32 4.03 2dkzA11 LYS 66 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 2dkzA11 LYS 66 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2dkzA11 LYS 66 HG2 0.00 -0.17 0.09 -0.04 1.46 1.33 2dkzA11 LYS 66 HG3 0.00 0.05 -0.21 -0.04 1.46 1.26 2dkzA11 LYS 66 HD2 0.00 0.04 -0.02 -0.04 1.69 1.68 2dkzA11 LYS 66 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2dkzA11 LYS 66 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2dkzA11 LYS 66 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2dkzA11 LEU 67 H -0.00 0.00 -0.37 -0.55 8.37 7.46 2dkzA11 LEU 67 HA -0.00 0.20 0.52 -0.75 4.35 4.31 2dkzA11 LEU 67 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.62 2dkzA11 LEU 67 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 2dkzA11 LEU 67 HG -0.01 0.04 -0.00 -0.04 1.64 1.63 2dkzA11 LEU 67 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 2dkzA11 LEU 67 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2dkzA11 GLN 68 H -0.01 0.02 -0.15 -0.55 8.47 7.79 2dkzA11 GLN 68 HA -0.03 0.10 0.43 -0.75 4.36 4.10 2dkzA11 GLN 68 HB2 -0.02 -0.01 0.19 -0.04 2.15 2.28 2dkzA11 GLN 68 HB3 -0.04 0.07 -0.02 -0.04 2.02 1.99 2dkzA11 GLN 68 HG2 -0.05 0.01 0.07 -0.04 2.40 2.40 2dkzA11 GLN 68 HG3 -0.02 0.03 0.07 -0.04 2.39 2.42 2dkzA11 GLN 68 HE21 -0.00 -0.01 0.09 -0.04 6.97 7.00 2dkzA11 GLN 68 HE22 0.02 0.05 0.08 -0.04 7.69 7.79 2dkzA11 VAL 69 H -0.01 0.68 -0.17 -0.55 8.24 8.19 2dkzA11 VAL 69 HA -0.01 0.02 0.30 -0.75 4.13 3.68 2dkzA11 VAL 69 HB 0.00 0.09 -0.11 -0.04 2.12 2.06 2dkzA11 VAL 69 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2dkzA11 VAL 69 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 2dkzA11 LYS 70 H -0.00 0.14 -0.82 -0.55 8.42 7.18 2dkzA11 LYS 70 HA 0.01 0.08 0.60 -0.75 4.32 4.25 2dkzA11 LYS 70 HB2 0.00 0.22 0.15 -0.04 1.87 2.21 2dkzA11 LYS 70 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 2dkzA11 LYS 70 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 2dkzA11 LYS 70 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 2dkzA11 LYS 70 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 2dkzA11 LYS 70 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 2dkzA11 LYS 70 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2dkzA11 LYS 70 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dkzA11 LYS 71 H -0.00 0.39 -0.05 -0.55 8.42 8.21 2dkzA11 LYS 71 HA 0.02 0.11 0.54 -0.75 4.32 4.24 2dkzA11 LYS 71 HB2 -0.02 0.11 0.18 -0.04 1.87 2.11 2dkzA11 LYS 71 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 2dkzA11 LYS 71 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 2dkzA11 LYS 71 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 2dkzA11 LYS 71 HD2 -0.02 -0.10 -0.08 -0.04 1.69 1.44 2dkzA11 LYS 71 HD3 -0.03 0.12 -0.07 -0.04 1.68 1.67 2dkzA11 LYS 71 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dkzA11 LYS 71 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 2dkzA11 ILE 72 H -0.02 0.70 0.09 -0.55 8.25 8.47 2dkzA11 ILE 72 HA -0.01 0.04 0.31 -0.75 4.18 3.76 2dkzA11 ILE 72 HB -0.01 0.02 0.01 -0.04 1.89 1.86 2dkzA11 ILE 72 HG12 -0.23 -0.03 -0.02 -0.04 1.49 1.17 2dkzA11 ILE 72 HG13 -0.10 0.09 0.09 -0.04 1.21 1.26 2dkzA11 ILE 72 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 2dkzA11 ILE 72 HD13 -0.15 -0.04 -0.12 -0.04 0.88 0.53 2dkzA11 MET 73 H 0.03 0.23 -0.51 -0.55 8.47 7.68 2dkzA11 MET 73 HA 0.05 0.06 0.30 -0.75 4.52 4.18 2dkzA11 MET 73 HB2 0.02 0.26 0.15 -0.04 2.15 2.54 2dkzA11 MET 73 HB3 0.03 0.01 -0.02 -0.04 2.03 2.01 2dkzA11 MET 73 HG2 0.03 -0.01 -0.04 -0.04 2.63 2.57 2dkzA11 MET 73 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 2dkzA11 MET 73 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 2dkzA11 GLN 74 H 0.05 0.38 -0.21 -0.55 8.47 8.14 2dkzA11 GLN 74 HA 0.03 -0.07 0.39 -0.75 4.36 3.96 2dkzA11 GLN 74 HB2 0.07 0.16 0.17 -0.04 2.15 2.50 2dkzA11 GLN 74 HB3 0.06 0.12 0.06 -0.04 2.02 2.22 2dkzA11 GLN 74 HG2 0.03 -0.10 0.09 -0.04 2.40 2.38 2dkzA11 GLN 74 HG3 0.03 0.17 0.16 -0.04 2.39 2.71 2dkzA11 GLN 74 HE21 0.02 -0.06 0.02 -0.04 6.97 6.90 2dkzA11 GLN 74 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 2dkzA11 PHE 75 H 0.20 0.35 -0.52 -0.55 8.34 7.82 2dkzA11 PHE 75 HA 0.03 0.04 0.33 -0.75 4.62 4.27 2dkzA11 PHE 75 HB2 0.03 -0.02 0.03 -0.04 3.15 3.15 2dkzA11 PHE 75 HB3 0.01 0.15 0.06 -0.04 3.06 3.24 2dkzA11 PHE 75 HD2 0.08 0.02 -0.15 -0.04 7.28 7.19 2dkzA11 PHE 75 HE2 0.07 -0.06 -0.03 -0.04 7.38 7.31 2dkzA11 PHE 75 HZ -0.02 -0.10 0.05 -0.04 7.32 7.21 2dkzA11 ILE 76 H 0.14 0.43 -0.21 -0.55 8.25 8.05 2dkzA11 ILE 76 HA 0.03 0.01 0.39 -0.75 4.18 3.86 2dkzA11 ILE 76 HB 0.05 0.01 0.18 -0.04 1.89 2.09 2dkzA11 ILE 76 HG12 0.14 -0.09 -0.17 -0.04 1.49 1.33 2dkzA11 ILE 76 HG13 0.15 0.17 -0.01 -0.04 1.21 1.48 2dkzA11 ILE 76 HG23 0.03 0.01 -0.04 -0.04 0.93 0.90 2dkzA11 ILE 76 HD13 0.07 0.00 -0.09 -0.04 0.88 0.82 2dkzA11 ASN 77 H 0.01 0.42 0.04 -0.55 8.53 8.46 2dkzA11 ASN 77 HA -0.02 0.04 0.38 -0.75 4.76 4.41 2dkzA11 ASN 77 HB2 0.00 -0.03 0.09 -0.04 2.88 2.90 2dkzA11 ASN 77 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2dkzA11 ASN 77 HD21 -0.00 0.05 0.03 -0.04 7.03 7.06 2dkzA11 ASN 77 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 2dkzA11 GLY 78 H -0.05 0.46 -0.32 -0.55 8.43 7.98 2dkzA11 GLY 78 HA2 -0.14 0.07 0.17 -0.51 4.01 3.60 2dkzA11 GLY 78 HA3 -0.10 0.12 0.61 -0.51 4.01 4.13 2dkzA11 SER 79 H -0.01 0.19 0.03 -0.55 8.46 8.11 2dkzA11 SER 79 HA -0.01 0.06 0.56 -0.75 4.49 4.35 2dkzA11 SER 79 HB2 0.00 -0.02 0.00 -0.04 3.95 3.90 2dkzA11 SER 79 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dkzA11 GLY 80 H -0.01 0.19 0.04 -0.55 8.43 8.11 2dkzA11 GLY 80 HA2 0.02 0.09 0.47 -0.51 4.01 4.08 2dkzA11 GLY 80 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 2dkzA11 PRO 81 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2dkzA11 PRO 81 HB2 0.00 0.00 0.13 -0.04 2.28 2.37 2dkzA11 PRO 81 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2dkzA11 PRO 81 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2dkzA11 PRO 81 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 2dkzA11 PRO 81 HD2 0.01 0.14 -0.00 -0.04 3.68 3.79 2dkzA11 PRO 81 HD3 0.00 0.05 0.00 -0.04 3.65 3.67 2dkzA11 SER 82 H 0.01 0.49 0.30 -0.55 8.46 8.71 2dkzA11 SER 82 HA 0.00 0.06 0.90 -0.75 4.49 4.70 2dkzA11 SER 82 HB2 0.01 -0.03 -0.13 -0.04 3.95 3.77 2dkzA11 SER 82 HB3 0.02 0.11 0.06 -0.04 3.93 4.08 2dkzA11 SER 83 H 0.00 0.07 0.05 -0.55 8.46 8.03 2dkzA11 SER 83 HA 0.00 -0.09 0.38 -0.75 4.49 4.03 2dkzA11 SER 83 HB2 0.00 0.13 0.26 -0.04 3.95 4.29 2dkzA11 SER 83 HB3 0.00 0.15 0.06 -0.04 3.93 4.10 2dkzA11 GLY 84 H -0.00 0.05 -0.02 -0.55 8.43 7.91 2dkzA11 GLY 84 HA2 -0.00 0.14 0.19 -0.51 4.01 3.83 2dkzA11 GLY 84 HA3 -0.00 0.10 0.10 -0.51 4.01 3.70