============================================================================= 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 -14.346 -8.654 -1.563 -99.200 -91.000 TRP6 9 1.020 -14.864 -10.379 -0.038 -99.200 -91.000 PHE 29 1.000 -16.815 -7.562 8.078 -99.200 -91.000 PHE 39 1.000 -12.103 -28.837 10.032 -99.200 -91.000 PHE 40 1.000 -17.621 -23.186 7.631 -99.200 -91.000 PHE 62 1.000 -18.832 -27.133 9.440 -99.200 -91.000 PHE 75 1.000 -19.781 -13.710 7.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkzA17 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2dkzA17 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2dkzA17 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.08 2dkzA17 SER 2 HA 0.00 0.12 0.68 -0.75 4.49 4.53 2dkzA17 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2dkzA17 SER 2 HB3 0.00 0.00 -0.12 -0.04 3.93 3.77 2dkzA17 SER 3 H 0.00 0.15 0.14 -0.55 8.46 8.20 2dkzA17 SER 3 HA 0.01 0.06 0.54 -0.75 4.49 4.33 2dkzA17 SER 3 HB2 0.01 -0.03 0.21 -0.04 3.95 4.09 2dkzA17 SER 3 HB3 0.01 0.09 0.05 -0.04 3.93 4.04 2dkzA17 GLY 4 H 0.00 0.18 0.23 -0.55 8.43 8.30 2dkzA17 GLY 4 HA2 0.00 -0.00 0.47 -0.51 4.01 3.97 2dkzA17 GLY 4 HA3 0.00 -0.03 0.31 -0.51 4.01 3.79 2dkzA17 SER 5 H 0.00 0.02 0.15 -0.55 8.46 8.08 2dkzA17 SER 5 HA 0.00 -0.03 0.34 -0.75 4.49 4.05 2dkzA17 SER 5 HB2 0.01 -0.06 -0.35 -0.04 3.95 3.51 2dkzA17 SER 5 HB3 0.01 0.16 -0.02 -0.04 3.93 4.04 2dkzA17 SER 6 H 0.02 0.01 0.10 -0.55 8.46 8.05 2dkzA17 SER 6 HA 0.02 0.26 0.91 -0.75 4.49 4.93 2dkzA17 SER 6 HB2 0.04 0.06 0.03 -0.04 3.95 4.03 2dkzA17 SER 6 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 2dkzA17 GLY 7 H 0.05 0.14 0.21 -0.55 8.43 8.28 2dkzA17 GLY 7 HA2 0.05 0.05 0.33 -0.51 4.01 3.92 2dkzA17 GLY 7 HA3 0.06 0.14 0.45 -0.51 4.01 4.15 2dkzA17 PRO 8 HA 0.13 0.04 0.48 -0.51 4.44 4.58 2dkzA17 PRO 8 HB2 0.07 0.06 -0.05 -0.04 2.28 2.32 2dkzA17 PRO 8 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2dkzA17 PRO 8 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 2dkzA17 PRO 8 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2dkzA17 PRO 8 HD2 0.06 0.13 0.23 -0.04 3.68 4.05 2dkzA17 PRO 8 HD3 0.05 0.12 0.18 -0.04 3.65 3.95 2dkzA17 TRP 9 H 0.27 0.21 0.22 -0.55 7.97 8.12 2dkzA17 TRP 9 HA 0.04 0.15 0.77 -0.75 4.62 4.82 2dkzA17 TRP 9 HB2 0.03 0.07 -0.15 -0.04 3.23 3.14 2dkzA17 TRP 9 HB3 0.04 -0.04 0.01 -0.04 3.23 3.20 2dkzA17 TRP 9 HD1 0.02 0.02 0.01 -0.04 7.22 7.22 2dkzA17 TRP 9 HE1 0.02 -0.05 -0.03 -0.04 10.20 10.10 2dkzA17 TRP 9 HE3 0.06 0.01 -0.38 -0.04 7.59 7.25 2dkzA17 TRP 9 HZ2 0.03 -0.07 -0.09 -0.04 7.44 7.26 2dkzA17 TRP 9 HZ3 0.07 0.05 -0.41 -0.04 7.13 6.79 2dkzA17 TRP 9 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.05 2dkzA17 GLN 10 H -1.14 0.23 0.15 -0.55 8.47 7.16 2dkzA17 GLN 10 HA -0.53 0.16 0.70 -0.75 4.36 3.93 2dkzA17 GLN 10 HB2 -0.38 0.14 0.03 -0.04 2.15 1.91 2dkzA17 GLN 10 HB3 0.03 0.04 -0.07 -0.04 2.02 1.98 2dkzA17 GLN 10 HG2 -0.11 -0.04 -0.20 -0.04 2.40 2.01 2dkzA17 GLN 10 HG3 -0.40 -0.07 -0.02 -0.04 2.39 1.86 2dkzA17 GLN 10 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.86 2dkzA17 GLN 10 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 2dkzA17 PRO 11 HA -0.41 -0.01 0.44 -0.51 4.44 3.95 2dkzA17 PRO 11 HB2 -0.13 0.18 -0.03 -0.04 2.28 2.26 2dkzA17 PRO 11 HB3 0.12 -0.11 0.10 -0.04 2.02 2.10 2dkzA17 PRO 11 HG2 -0.45 0.10 0.07 -0.04 2.03 1.71 2dkzA17 PRO 11 HG3 0.20 0.09 0.14 -0.04 2.03 2.42 2dkzA17 PRO 11 HD2 -0.50 0.10 0.23 -0.04 3.68 3.47 2dkzA17 PRO 11 HD3 -0.17 0.12 0.16 -0.04 3.65 3.71 2dkzA17 PRO 12 HA -0.18 0.10 0.39 -0.51 4.44 4.24 2dkzA17 PRO 12 HB2 -0.07 -0.11 0.12 -0.04 2.28 2.18 2dkzA17 PRO 12 HB3 -0.06 0.03 0.14 -0.04 2.02 2.08 2dkzA17 PRO 12 HG2 -0.04 0.26 -0.03 -0.04 2.03 2.18 2dkzA17 PRO 12 HG3 0.02 -0.04 0.07 -0.04 2.03 2.04 2dkzA17 PRO 12 HD2 -0.01 0.04 0.16 -0.04 3.68 3.82 2dkzA17 PRO 12 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 2dkzA17 ALA 13 H -0.11 0.07 0.14 -0.55 8.40 7.96 2dkzA17 ALA 13 HA -0.16 0.16 0.42 -0.75 4.34 4.01 2dkzA17 ALA 13 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 2dkzA17 ASP 14 H -0.08 -0.00 -0.11 -0.55 8.40 7.66 2dkzA17 ASP 14 HA -0.09 0.31 0.91 -0.75 4.63 5.01 2dkzA17 ASP 14 HB2 -0.04 -0.05 0.08 -0.04 2.71 2.67 2dkzA17 ASP 14 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.62 2dkzA17 LEU 15 H -0.07 0.34 0.04 -0.55 8.37 8.14 2dkzA17 LEU 15 HA 0.01 0.11 0.70 -0.75 4.35 4.42 2dkzA17 LEU 15 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 2dkzA17 LEU 15 HB3 0.08 -0.12 0.16 -0.04 1.64 1.72 2dkzA17 LEU 15 HG -0.21 0.09 -0.14 -0.04 1.64 1.33 2dkzA17 LEU 15 HD13 -0.39 0.04 -0.04 -0.04 0.93 0.50 2dkzA17 LEU 15 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 2dkzA17 SER 16 H -0.00 0.23 -0.70 -0.55 8.46 7.45 2dkzA17 SER 16 HA 0.03 0.16 0.72 -0.75 4.49 4.64 2dkzA17 SER 16 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 2dkzA17 SER 16 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2dkzA17 GLY 17 H 0.04 0.04 -0.15 -0.55 8.43 7.82 2dkzA17 GLY 17 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2dkzA17 GLY 17 HA3 0.03 0.21 0.53 -0.51 4.01 4.27 2dkzA17 LEU 18 H 0.06 0.03 -0.02 -0.55 8.37 7.90 2dkzA17 LEU 18 HA 0.09 0.10 0.44 -0.75 4.35 4.22 2dkzA17 LEU 18 HB2 0.11 -0.07 0.09 -0.04 1.64 1.74 2dkzA17 LEU 18 HB3 0.14 0.00 0.03 -0.04 1.64 1.77 2dkzA17 LEU 18 HG 0.08 -0.03 0.04 -0.04 1.64 1.70 2dkzA17 LEU 18 HD13 0.18 0.05 -0.03 -0.04 0.93 1.09 2dkzA17 LEU 18 HD23 0.16 0.02 0.02 -0.04 0.89 1.05 2dkzA17 SER 19 H 0.07 0.13 0.25 -0.55 8.46 8.36 2dkzA17 SER 19 HA 0.05 0.22 0.67 -0.75 4.49 4.67 2dkzA17 SER 19 HB2 0.02 -0.21 0.11 -0.04 3.95 3.83 2dkzA17 SER 19 HB3 0.03 0.14 0.19 -0.04 3.93 4.24 2dkzA17 ILE 20 H 0.04 0.26 0.19 -0.55 8.25 8.19 2dkzA17 ILE 20 HA 0.08 0.25 0.44 -0.75 4.18 4.20 2dkzA17 ILE 20 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 2dkzA17 ILE 20 HG12 0.06 0.14 -0.51 -0.04 1.49 1.14 2dkzA17 ILE 20 HG13 0.04 -0.16 0.04 -0.04 1.21 1.10 2dkzA17 ILE 20 HG23 0.06 0.08 0.01 -0.04 0.93 1.05 2dkzA17 ILE 20 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 2dkzA17 GLU 21 H 0.02 0.01 -0.37 -0.55 8.60 7.71 2dkzA17 GLU 21 HA -0.00 0.18 0.55 -0.75 4.29 4.27 2dkzA17 GLU 21 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.03 2dkzA17 GLU 21 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 2dkzA17 GLU 21 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2dkzA17 GLU 21 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2dkzA17 GLU 22 H 0.02 0.09 -0.21 -0.55 8.60 7.95 2dkzA17 GLU 22 HA -0.10 0.15 0.47 -0.75 4.29 4.05 2dkzA17 GLU 22 HB2 0.09 -0.01 0.17 -0.04 2.09 2.30 2dkzA17 GLU 22 HB3 0.19 0.07 0.03 -0.04 1.99 2.24 2dkzA17 GLU 22 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2dkzA17 GLU 22 HG3 0.08 -0.08 0.11 -0.04 2.34 2.41 2dkzA17 VAL 23 H 0.08 0.38 -0.29 -0.55 8.24 7.86 2dkzA17 VAL 23 HA 0.14 0.06 0.35 -0.75 4.13 3.93 2dkzA17 VAL 23 HB 0.11 0.19 -0.00 -0.04 2.12 2.38 2dkzA17 VAL 23 HG13 0.16 0.00 -0.17 -0.04 0.97 0.92 2dkzA17 VAL 23 HG23 0.14 -0.01 -0.25 -0.04 0.95 0.79 2dkzA17 SER 24 H 0.03 0.27 -0.38 -0.55 8.46 7.83 2dkzA17 SER 24 HA -0.00 0.02 0.31 -0.75 4.49 4.07 2dkzA17 SER 24 HB2 -0.03 0.04 -0.07 -0.04 3.95 3.86 2dkzA17 SER 24 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2dkzA17 LYS 25 H -0.00 0.24 -0.59 -0.55 8.42 7.52 2dkzA17 LYS 25 HA 0.05 0.12 0.72 -0.75 4.32 4.45 2dkzA17 LYS 25 HB2 -0.26 0.11 0.02 -0.04 1.87 1.71 2dkzA17 LYS 25 HB3 0.02 0.02 0.02 -0.04 1.79 1.80 2dkzA17 LYS 25 HG2 -0.12 -0.02 -0.12 -0.04 1.46 1.16 2dkzA17 LYS 25 HG3 -0.25 0.08 0.01 -0.04 1.46 1.26 2dkzA17 LYS 25 HD2 -0.58 0.02 -0.04 -0.04 1.69 1.05 2dkzA17 LYS 25 HD3 -0.23 -0.01 -0.03 -0.04 1.68 1.38 2dkzA17 LYS 25 HE2 -0.32 -0.01 -0.04 -0.04 2.99 2.58 2dkzA17 LYS 25 HE3 -0.54 -0.00 -0.03 -0.04 2.99 2.37 2dkzA17 SER 26 H 0.17 0.29 -0.08 -0.55 8.46 8.29 2dkzA17 SER 26 HA 0.36 0.06 0.39 -0.75 4.49 4.55 2dkzA17 SER 26 HB2 0.11 0.08 0.20 -0.04 3.95 4.30 2dkzA17 SER 26 HB3 0.30 0.03 -0.00 -0.04 3.93 4.22 2dkzA17 LEU 27 H -0.10 0.40 -0.33 -0.55 8.37 7.79 2dkzA17 LEU 27 HA -0.53 0.11 0.47 -0.75 4.35 3.65 2dkzA17 LEU 27 HB2 -0.17 0.11 -0.02 -0.04 1.64 1.52 2dkzA17 LEU 27 HB3 -0.25 -0.11 -0.02 -0.04 1.64 1.22 2dkzA17 LEU 27 HG -0.30 0.13 -0.04 -0.04 1.64 1.39 2dkzA17 LEU 27 HD13 -0.51 -0.02 -0.11 -0.04 0.93 0.25 2dkzA17 LEU 27 HD23 -0.55 0.00 -0.10 -0.04 0.89 0.20 2dkzA17 ARG 28 H 0.01 0.22 -0.44 -0.55 8.46 7.70 2dkzA17 ARG 28 HA -0.00 -0.07 0.39 -0.75 4.34 3.90 2dkzA17 ARG 28 HB2 0.06 -0.01 0.23 -0.04 1.90 2.14 2dkzA17 ARG 28 HB3 0.16 0.16 0.07 -0.04 1.80 2.15 2dkzA17 ARG 28 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 2dkzA17 ARG 28 HG3 0.02 -0.06 0.11 -0.04 1.67 1.70 2dkzA17 ARG 28 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2dkzA17 ARG 28 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 2dkzA17 PHE 29 H 0.19 0.28 -0.53 -0.55 8.34 7.73 2dkzA17 PHE 29 HA 0.04 0.04 0.38 -0.75 4.62 4.34 2dkzA17 PHE 29 HB2 0.10 0.00 0.16 -0.04 3.15 3.37 2dkzA17 PHE 29 HB3 0.12 0.05 0.12 -0.04 3.06 3.30 2dkzA17 PHE 29 HD2 0.08 -0.01 -0.04 -0.04 7.28 7.27 2dkzA17 PHE 29 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 2dkzA17 PHE 29 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2dkzA17 ILE 30 H 0.07 0.17 -0.18 -0.55 8.25 7.76 2dkzA17 ILE 30 HA -0.04 0.11 0.58 -0.75 4.18 4.08 2dkzA17 ILE 30 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 2dkzA17 ILE 30 HG12 -0.19 0.04 0.11 -0.04 1.49 1.41 2dkzA17 ILE 30 HG13 -0.10 -0.00 -0.23 -0.04 1.21 0.84 2dkzA17 ILE 30 HG23 0.25 0.01 -0.05 -0.04 0.93 1.10 2dkzA17 ILE 30 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.53 2dkzA17 GLY 31 H -0.05 0.34 -0.19 -0.55 8.43 7.99 2dkzA17 GLY 31 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 2dkzA17 GLY 31 HA3 -0.05 0.12 0.60 -0.51 4.01 4.17 2dkzA17 LEU 32 H -0.07 0.12 0.01 -0.55 8.37 7.88 2dkzA17 LEU 32 HA -0.05 0.23 0.84 -0.75 4.35 4.61 2dkzA17 LEU 32 HB2 -0.12 0.01 -0.04 -0.04 1.64 1.44 2dkzA17 LEU 32 HB3 -0.09 -0.17 0.12 -0.04 1.64 1.45 2dkzA17 LEU 32 HG -0.14 0.08 -0.23 -0.04 1.64 1.31 2dkzA17 LEU 32 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.57 2dkzA17 LEU 32 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.69 2dkzA17 SER 33 H -0.03 0.09 0.13 -0.55 8.46 8.10 2dkzA17 SER 33 HA -0.01 0.18 0.52 -0.75 4.49 4.44 2dkzA17 SER 33 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 2dkzA17 SER 33 HB3 0.03 -0.23 0.08 -0.04 3.93 3.77 2dkzA17 GLU 34 H 0.00 0.23 0.20 -0.55 8.60 8.49 2dkzA17 GLU 34 HA -0.01 0.13 0.37 -0.75 4.29 4.03 2dkzA17 GLU 34 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2dkzA17 GLU 34 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2dkzA17 GLU 34 HG2 -0.01 0.03 0.11 -0.04 2.34 2.44 2dkzA17 GLU 34 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 2dkzA17 ASP 35 H 0.03 0.06 -0.23 -0.55 8.40 7.72 2dkzA17 ASP 35 HA 0.02 0.12 0.38 -0.75 4.63 4.39 2dkzA17 ASP 35 HB2 0.09 -0.08 0.07 -0.04 2.71 2.75 2dkzA17 ASP 35 HB3 0.21 0.09 -0.08 -0.04 2.70 2.87 2dkzA17 VAL 36 H 0.09 0.04 -0.28 -0.55 8.24 7.54 2dkzA17 VAL 36 HA 0.29 0.09 0.36 -0.75 4.13 4.11 2dkzA17 VAL 36 HB -0.04 0.12 0.12 -0.04 2.12 2.28 2dkzA17 VAL 36 HG13 -0.17 0.01 -0.11 -0.04 0.97 0.66 2dkzA17 VAL 36 HG23 0.03 -0.05 0.08 -0.04 0.95 0.97 2dkzA17 ILE 37 H -0.01 0.46 -0.16 -0.55 8.25 7.99 2dkzA17 ILE 37 HA -0.13 0.03 0.33 -0.75 4.18 3.67 2dkzA17 ILE 37 HB -0.01 0.09 0.13 -0.04 1.89 2.06 2dkzA17 ILE 37 HG12 -0.11 -0.04 -0.03 -0.04 1.49 1.26 2dkzA17 ILE 37 HG13 -0.07 0.04 -0.08 -0.04 1.21 1.06 2dkzA17 ILE 37 HG23 -0.02 0.06 0.02 -0.04 0.93 0.95 2dkzA17 ILE 37 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 2dkzA17 SER 38 H 0.05 0.52 -0.12 -0.55 8.46 8.35 2dkzA17 SER 38 HA 0.06 -0.01 0.44 -0.75 4.49 4.22 2dkzA17 SER 38 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 2dkzA17 SER 38 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 2dkzA17 PHE 39 H 0.26 0.37 -0.51 -0.55 8.34 7.91 2dkzA17 PHE 39 HA 0.15 0.01 0.39 -0.75 4.62 4.42 2dkzA17 PHE 39 HB2 0.20 0.10 0.26 -0.04 3.15 3.66 2dkzA17 PHE 39 HB3 0.46 -0.04 -0.02 -0.04 3.06 3.42 2dkzA17 PHE 39 HD2 0.12 -0.06 -0.08 -0.04 7.28 7.22 2dkzA17 PHE 39 HE2 0.05 -0.02 -0.03 -0.04 7.38 7.33 2dkzA17 PHE 39 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 2dkzA17 PHE 40 H 0.49 0.43 -0.37 -0.55 8.34 8.34 2dkzA17 PHE 40 HA 0.31 0.11 0.63 -0.75 4.62 4.92 2dkzA17 PHE 40 HB2 0.08 0.19 0.17 -0.04 3.15 3.54 2dkzA17 PHE 40 HB3 0.09 -0.01 -0.07 -0.04 3.06 3.04 2dkzA17 PHE 40 HD2 0.10 0.00 -0.15 -0.04 7.28 7.19 2dkzA17 PHE 40 HE2 -0.43 -0.01 -0.08 -0.04 7.38 6.82 2dkzA17 PHE 40 HZ -0.57 -0.03 -0.08 -0.04 7.32 6.60 2dkzA17 VAL 41 H 0.23 0.42 0.10 -0.55 8.24 8.44 2dkzA17 VAL 41 HA 0.12 0.10 0.42 -0.75 4.13 4.02 2dkzA17 VAL 41 HB 0.07 0.03 0.12 -0.04 2.12 2.30 2dkzA17 VAL 41 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 2dkzA17 VAL 41 HG23 0.08 0.08 0.09 -0.04 0.95 1.16 2dkzA17 THR 42 H 0.12 0.53 -0.27 -0.55 8.28 8.11 2dkzA17 THR 42 HA 0.03 0.03 0.46 -0.75 4.39 4.16 2dkzA17 THR 42 HB -0.00 0.02 0.11 -0.04 4.32 4.40 2dkzA17 THR 42 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 2dkzA17 GLU 43 H 0.12 0.23 -0.61 -0.55 8.60 7.79 2dkzA17 GLU 43 HA 0.01 0.14 0.68 -0.75 4.29 4.37 2dkzA17 GLU 43 HB2 0.07 0.15 0.23 -0.04 2.09 2.50 2dkzA17 GLU 43 HB3 -0.06 -0.08 0.20 -0.04 1.99 2.00 2dkzA17 GLU 43 HG2 0.05 -0.03 -0.08 -0.04 2.34 2.24 2dkzA17 GLU 43 HG3 -0.04 0.06 0.07 -0.04 2.34 2.38 2dkzA17 LYS 44 H 0.04 0.30 -0.72 -0.55 8.42 7.49 2dkzA17 LYS 44 HA 0.04 0.02 0.26 -0.75 4.32 3.89 2dkzA17 LYS 44 HB2 0.01 0.01 -0.21 -0.04 1.87 1.64 2dkzA17 LYS 44 HB3 0.01 0.11 0.08 -0.04 1.79 1.94 2dkzA17 LYS 44 HG2 0.02 -0.08 0.13 -0.04 1.46 1.49 2dkzA17 LYS 44 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2dkzA17 LYS 44 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2dkzA17 LYS 44 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2dkzA17 LYS 44 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 2dkzA17 LYS 44 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2dkzA17 ILE 45 H 0.08 0.48 -0.42 -0.55 8.25 7.84 2dkzA17 ILE 45 HA 0.05 0.01 0.47 -0.75 4.18 3.95 2dkzA17 ILE 45 HB 0.20 -0.13 -0.08 -0.04 1.89 1.85 2dkzA17 ILE 45 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 2dkzA17 ILE 45 HG13 -0.23 -0.08 0.06 -0.04 1.21 0.91 2dkzA17 ILE 45 HG23 0.06 -0.04 -0.13 -0.04 0.93 0.78 2dkzA17 ILE 45 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.79 2dkzA17 ASP 46 H 0.07 0.12 0.19 -0.55 8.40 8.23 2dkzA17 ASP 46 HA 0.10 0.20 0.70 -0.75 4.63 4.87 2dkzA17 ASP 46 HB2 0.06 0.02 0.16 -0.04 2.71 2.91 2dkzA17 ASP 46 HB3 0.06 0.08 -0.06 -0.04 2.70 2.74 2dkzA17 GLY 47 H 0.08 0.63 0.07 -0.55 8.43 8.66 2dkzA17 GLY 47 HA2 0.12 0.12 0.45 -0.51 4.01 4.19 2dkzA17 GLY 47 HA3 0.08 -0.13 0.38 -0.51 4.01 3.84 2dkzA17 ASN 48 H 0.05 0.15 0.00 -0.55 8.53 8.19 2dkzA17 ASN 48 HA 0.04 0.11 0.42 -0.75 4.76 4.57 2dkzA17 ASN 48 HB2 0.03 -0.03 0.05 -0.04 2.88 2.89 2dkzA17 ASN 48 HB3 0.03 0.03 -0.06 -0.04 2.79 2.76 2dkzA17 ASN 48 HD21 0.02 -0.00 -0.12 -0.04 7.03 6.88 2dkzA17 ASN 48 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2dkzA17 LEU 49 H 0.06 -0.05 -0.75 -0.55 8.37 7.08 2dkzA17 LEU 49 HA 0.04 0.14 0.51 -0.75 4.35 4.28 2dkzA17 LEU 49 HB2 0.05 -0.07 0.10 -0.04 1.64 1.67 2dkzA17 LEU 49 HB3 0.06 0.07 0.10 -0.04 1.64 1.83 2dkzA17 LEU 49 HG 0.02 0.11 0.01 -0.04 1.64 1.74 2dkzA17 LEU 49 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 2dkzA17 LEU 49 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 2dkzA17 LEU 50 H 0.11 0.60 0.05 -0.55 8.37 8.58 2dkzA17 LEU 50 HA 0.15 -0.02 0.37 -0.75 4.35 4.09 2dkzA17 LEU 50 HB2 0.24 -0.04 0.06 -0.04 1.64 1.87 2dkzA17 LEU 50 HB3 0.16 0.14 0.23 -0.04 1.64 2.12 2dkzA17 LEU 50 HG 0.19 0.08 -0.27 -0.04 1.64 1.60 2dkzA17 LEU 50 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.09 2dkzA17 LEU 50 HD23 0.33 -0.01 -0.09 -0.04 0.89 1.08 2dkzA17 VAL 51 H 0.08 0.49 -0.11 -0.55 8.24 8.15 2dkzA17 VAL 51 HA 0.05 0.06 0.34 -0.75 4.13 3.82 2dkzA17 VAL 51 HB 0.02 -0.01 -0.01 -0.04 2.12 2.07 2dkzA17 VAL 51 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2dkzA17 VAL 51 HG23 0.03 0.00 -0.05 -0.04 0.95 0.90 2dkzA17 GLN 52 H 0.05 0.13 -0.74 -0.55 8.47 7.36 2dkzA17 GLN 52 HA 0.03 0.03 0.53 -0.75 4.36 4.19 2dkzA17 GLN 52 HB2 0.03 0.10 0.24 -0.04 2.15 2.49 2dkzA17 GLN 52 HB3 0.03 -0.10 -0.01 -0.04 2.02 1.89 2dkzA17 GLN 52 HG2 0.02 -0.02 0.05 -0.04 2.40 2.40 2dkzA17 GLN 52 HG3 0.02 0.08 0.05 -0.04 2.39 2.50 2dkzA17 GLN 52 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 2dkzA17 GLN 52 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 2dkzA17 LEU 53 H 0.06 0.37 -0.11 -0.55 8.37 8.14 2dkzA17 LEU 53 HA 0.05 -0.10 0.42 -0.75 4.35 3.97 2dkzA17 LEU 53 HB2 0.08 0.27 0.16 -0.04 1.64 2.11 2dkzA17 LEU 53 HB3 0.06 -0.12 -0.03 -0.04 1.64 1.51 2dkzA17 LEU 53 HG 0.06 0.17 -0.02 -0.04 1.64 1.80 2dkzA17 LEU 53 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 2dkzA17 LEU 53 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.94 2dkzA17 THR 54 H 0.05 0.01 0.24 -0.55 8.28 8.04 2dkzA17 THR 54 HA 0.03 0.35 0.92 -0.75 4.39 4.94 2dkzA17 THR 54 HB 0.02 -0.20 0.14 -0.04 4.32 4.24 2dkzA17 THR 54 HG23 0.02 0.10 -0.04 -0.04 1.22 1.26 2dkzA17 GLU 55 H 0.03 0.29 0.18 -0.55 8.60 8.55 2dkzA17 GLU 55 HA 0.03 0.12 0.38 -0.75 4.29 4.06 2dkzA17 GLU 55 HB2 0.02 0.07 0.17 -0.04 2.09 2.30 2dkzA17 GLU 55 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 2dkzA17 GLU 55 HG2 0.02 -0.05 0.01 -0.04 2.34 2.29 2dkzA17 GLU 55 HG3 0.02 0.14 0.02 -0.04 2.34 2.47 2dkzA17 GLU 56 H 0.03 0.08 -0.33 -0.55 8.60 7.83 2dkzA17 GLU 56 HA 0.02 0.16 0.48 -0.75 4.29 4.20 2dkzA17 GLU 56 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2dkzA17 GLU 56 HB3 0.02 0.06 -0.05 -0.04 1.99 1.98 2dkzA17 GLU 56 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2dkzA17 GLU 56 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2dkzA17 ILE 57 H 0.04 0.13 -0.07 -0.55 8.25 7.80 2dkzA17 ILE 57 HA 0.04 0.08 0.58 -0.75 4.18 4.13 2dkzA17 ILE 57 HB 0.07 -0.03 0.17 -0.04 1.89 2.06 2dkzA17 ILE 57 HG12 0.02 0.05 0.05 -0.04 1.49 1.57 2dkzA17 ILE 57 HG13 0.03 -0.10 0.08 -0.04 1.21 1.18 2dkzA17 ILE 57 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 2dkzA17 ILE 57 HD13 0.03 0.02 0.06 -0.04 0.88 0.95 2dkzA17 LEU 58 H 0.07 0.53 -0.20 -0.55 8.37 8.22 2dkzA17 LEU 58 HA 0.23 0.03 0.46 -0.75 4.35 4.32 2dkzA17 LEU 58 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 2dkzA17 LEU 58 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.52 2dkzA17 LEU 58 HG 0.05 0.05 -0.11 -0.04 1.64 1.58 2dkzA17 LEU 58 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.59 2dkzA17 LEU 58 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 2dkzA17 SER 59 H 0.05 0.23 -0.44 -0.55 8.46 7.76 2dkzA17 SER 59 HA 0.04 0.13 0.71 -0.75 4.49 4.62 2dkzA17 SER 59 HB2 0.03 0.13 0.08 -0.04 3.95 4.15 2dkzA17 SER 59 HB3 0.02 0.04 -0.02 -0.04 3.93 3.92 2dkzA17 GLU 60 H 0.04 0.18 -0.13 -0.55 8.60 8.15 2dkzA17 GLU 60 HA 0.01 0.13 0.59 -0.75 4.29 4.26 2dkzA17 GLU 60 HB2 0.02 -0.08 0.28 -0.04 2.09 2.26 2dkzA17 GLU 60 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 2dkzA17 GLU 60 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2dkzA17 GLU 60 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dkzA17 ASP 61 H 0.02 0.19 0.12 -0.55 8.40 8.18 2dkzA17 ASP 61 HA -0.06 0.13 0.53 -0.75 4.63 4.47 2dkzA17 ASP 61 HB2 -0.04 0.05 0.26 -0.04 2.71 2.94 2dkzA17 ASP 61 HB3 -0.24 0.02 0.04 -0.04 2.70 2.48 2dkzA17 PHE 62 H 0.08 0.28 0.10 -0.55 8.34 8.24 2dkzA17 PHE 62 HA -0.15 0.05 0.32 -0.75 4.62 4.08 2dkzA17 PHE 62 HB2 -0.05 -0.00 0.24 -0.04 3.15 3.30 2dkzA17 PHE 62 HB3 -0.08 -0.10 0.02 -0.04 3.06 2.86 2dkzA17 PHE 62 HD2 -0.16 -0.01 -0.02 -0.04 7.28 7.06 2dkzA17 PHE 62 HE2 -0.22 0.03 -0.11 -0.04 7.38 7.04 2dkzA17 PHE 62 HZ -0.91 0.01 -0.03 -0.04 7.32 6.35 2dkzA17 LYS 63 H 0.09 -0.03 -0.83 -0.55 8.42 7.09 2dkzA17 LYS 63 HA 0.03 0.17 0.23 -0.75 4.32 4.00 2dkzA17 LYS 63 HB2 -0.01 0.18 -0.54 -0.04 1.87 1.45 2dkzA17 LYS 63 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.81 2dkzA17 LYS 63 HG2 0.00 -0.15 0.09 -0.04 1.46 1.35 2dkzA17 LYS 63 HG3 0.01 0.26 0.12 -0.04 1.46 1.81 2dkzA17 LYS 63 HD2 -0.01 0.32 0.07 -0.04 1.69 2.03 2dkzA17 LYS 63 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.57 2dkzA17 LYS 63 HE2 0.00 -0.09 0.03 -0.04 2.99 2.89 2dkzA17 LYS 63 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 2dkzA17 LEU 64 H 0.07 0.20 -0.34 -0.55 8.37 7.76 2dkzA17 LEU 64 HA -0.02 0.08 0.32 -0.75 4.35 3.98 2dkzA17 LEU 64 HB2 -0.00 0.05 -0.03 -0.04 1.64 1.62 2dkzA17 LEU 64 HB3 -0.02 -0.24 0.11 -0.04 1.64 1.46 2dkzA17 LEU 64 HG 0.05 0.14 -0.09 -0.04 1.64 1.70 2dkzA17 LEU 64 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.66 2dkzA17 LEU 64 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2dkzA17 SER 65 H -0.00 0.02 0.16 -0.55 8.46 8.09 2dkzA17 SER 65 HA 0.01 0.26 0.50 -0.75 4.49 4.50 2dkzA17 SER 65 HB2 0.01 0.14 0.17 -0.04 3.95 4.22 2dkzA17 SER 65 HB3 -0.00 -0.18 0.14 -0.04 3.93 3.85 2dkzA17 LYS 66 H 0.00 0.22 0.18 -0.55 8.42 8.27 2dkzA17 LYS 66 HA 0.01 0.16 0.37 -0.75 4.32 4.10 2dkzA17 LYS 66 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2dkzA17 LYS 66 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2dkzA17 LYS 66 HG2 0.00 0.01 -0.10 -0.04 1.46 1.34 2dkzA17 LYS 66 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2dkzA17 LYS 66 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2dkzA17 LYS 66 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2dkzA17 LYS 66 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2dkzA17 LYS 66 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dkzA17 LEU 67 H 0.00 0.05 -0.18 -0.55 8.37 7.69 2dkzA17 LEU 67 HA -0.00 0.17 0.47 -0.75 4.35 4.24 2dkzA17 LEU 67 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.65 2dkzA17 LEU 67 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.58 2dkzA17 LEU 67 HG -0.00 0.05 0.02 -0.04 1.64 1.66 2dkzA17 LEU 67 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 2dkzA17 LEU 67 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2dkzA17 GLN 68 H -0.01 0.02 -0.27 -0.55 8.47 7.67 2dkzA17 GLN 68 HA -0.04 0.10 0.45 -0.75 4.36 4.13 2dkzA17 GLN 68 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.22 2dkzA17 GLN 68 HB3 -0.05 0.07 -0.04 -0.04 2.02 1.96 2dkzA17 GLN 68 HG2 -0.05 0.02 0.05 -0.04 2.40 2.38 2dkzA17 GLN 68 HG3 -0.03 0.01 0.03 -0.04 2.39 2.36 2dkzA17 GLN 68 HE21 -0.00 -0.04 0.07 -0.04 6.97 6.96 2dkzA17 GLN 68 HE22 0.02 0.06 0.06 -0.04 7.69 7.79 2dkzA17 VAL 69 H -0.01 0.68 -0.15 -0.55 8.24 8.21 2dkzA17 VAL 69 HA -0.01 0.00 0.25 -0.75 4.13 3.62 2dkzA17 VAL 69 HB 0.01 0.07 -0.05 -0.04 2.12 2.11 2dkzA17 VAL 69 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 2dkzA17 VAL 69 HG23 0.01 -0.02 -0.30 -0.04 0.95 0.60 2dkzA17 LYS 70 H 0.00 0.19 -0.71 -0.55 8.42 7.35 2dkzA17 LYS 70 HA 0.01 0.06 0.53 -0.75 4.32 4.17 2dkzA17 LYS 70 HB2 0.01 0.19 0.13 -0.04 1.87 2.15 2dkzA17 LYS 70 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 2dkzA17 LYS 70 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2dkzA17 LYS 70 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 2dkzA17 LYS 70 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2dkzA17 LYS 70 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dkzA17 LYS 70 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2dkzA17 LYS 70 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dkzA17 LYS 71 H -0.00 0.54 0.00 -0.55 8.42 8.41 2dkzA17 LYS 71 HA 0.03 0.06 0.39 -0.75 4.32 4.04 2dkzA17 LYS 71 HB2 -0.02 0.17 0.25 -0.04 1.87 2.23 2dkzA17 LYS 71 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.67 2dkzA17 LYS 71 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 2dkzA17 LYS 71 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2dkzA17 LYS 71 HD2 -0.03 -0.09 -0.06 -0.04 1.69 1.47 2dkzA17 LYS 71 HD3 -0.02 0.13 -0.04 -0.04 1.68 1.72 2dkzA17 LYS 71 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dkzA17 LYS 71 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 2dkzA17 ILE 72 H -0.02 0.65 -0.05 -0.55 8.25 8.28 2dkzA17 ILE 72 HA 0.01 0.03 0.32 -0.75 4.18 3.78 2dkzA17 ILE 72 HB -0.00 0.03 -0.01 -0.04 1.89 1.87 2dkzA17 ILE 72 HG12 -0.22 -0.03 -0.04 -0.04 1.49 1.15 2dkzA17 ILE 72 HG13 -0.10 0.09 0.06 -0.04 1.21 1.23 2dkzA17 ILE 72 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.80 2dkzA17 ILE 72 HD13 -0.13 -0.05 -0.16 -0.04 0.88 0.51 2dkzA17 MET 73 H 0.03 0.32 -0.41 -0.55 8.47 7.87 2dkzA17 MET 73 HA 0.05 0.01 0.35 -0.75 4.52 4.18 2dkzA17 MET 73 HB2 0.03 0.24 0.24 -0.04 2.15 2.62 2dkzA17 MET 73 HB3 0.03 -0.01 -0.01 -0.04 2.03 1.99 2dkzA17 MET 73 HG2 0.03 -0.05 0.03 -0.04 2.63 2.60 2dkzA17 MET 73 HG3 0.02 0.00 0.09 -0.04 2.56 2.64 2dkzA17 MET 73 HE3 0.03 0.01 0.11 -0.04 2.10 2.21 2dkzA17 GLN 74 H 0.05 0.50 -0.28 -0.55 8.47 8.20 2dkzA17 GLN 74 HA 0.03 -0.05 0.46 -0.75 4.36 4.05 2dkzA17 GLN 74 HB2 0.06 0.19 0.20 -0.04 2.15 2.56 2dkzA17 GLN 74 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 2dkzA17 GLN 74 HG2 0.03 -0.07 0.05 -0.04 2.40 2.37 2dkzA17 GLN 74 HG3 0.03 0.06 0.03 -0.04 2.39 2.47 2dkzA17 GLN 74 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2dkzA17 GLN 74 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2dkzA17 PHE 75 H 0.18 0.39 -0.31 -0.55 8.34 8.05 2dkzA17 PHE 75 HA 0.00 0.06 0.49 -0.75 4.62 4.42 2dkzA17 PHE 75 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 2dkzA17 PHE 75 HB3 -0.01 0.09 0.10 -0.04 3.06 3.20 2dkzA17 PHE 75 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 2dkzA17 PHE 75 HE2 -0.05 -0.06 -0.02 -0.04 7.38 7.21 2dkzA17 PHE 75 HZ -0.03 -0.10 0.04 -0.04 7.32 7.18 2dkzA17 ILE 76 H 0.12 0.41 -0.14 -0.55 8.25 8.10 2dkzA17 ILE 76 HA -0.03 0.00 0.42 -0.75 4.18 3.82 2dkzA17 ILE 76 HB 0.04 -0.01 0.17 -0.04 1.89 2.06 2dkzA17 ILE 76 HG12 0.14 -0.09 -0.18 -0.04 1.49 1.32 2dkzA17 ILE 76 HG13 0.16 0.14 -0.05 -0.04 1.21 1.42 2dkzA17 ILE 76 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 2dkzA17 ILE 76 HD13 0.09 0.03 -0.13 -0.04 0.88 0.82 2dkzA17 ASN 77 H 0.00 0.47 0.07 -0.55 8.53 8.52 2dkzA17 ASN 77 HA -0.03 0.01 0.38 -0.75 4.76 4.37 2dkzA17 ASN 77 HB2 -0.00 0.07 0.16 -0.04 2.88 3.06 2dkzA17 ASN 77 HB3 -0.02 -0.03 -0.08 -0.04 2.79 2.62 2dkzA17 ASN 77 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2dkzA17 ASN 77 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 2dkzA17 GLY 78 H -0.05 0.27 -0.28 -0.55 8.43 7.82 2dkzA17 GLY 78 HA2 -0.12 0.09 0.29 -0.51 4.01 3.76 2dkzA17 GLY 78 HA3 -0.12 0.13 0.57 -0.51 4.01 4.08 2dkzA17 SER 79 H -0.02 0.17 0.14 -0.55 8.46 8.20 2dkzA17 SER 79 HA -0.02 0.16 0.70 -0.75 4.49 4.58 2dkzA17 SER 79 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2dkzA17 SER 79 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2dkzA17 GLY 80 H -0.01 0.28 0.18 -0.55 8.43 8.33 2dkzA17 GLY 80 HA2 0.01 0.09 0.40 -0.51 4.01 4.00 2dkzA17 GLY 80 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 2dkzA17 PRO 81 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2dkzA17 PRO 81 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2dkzA17 PRO 81 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2dkzA17 PRO 81 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2dkzA17 PRO 81 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2dkzA17 PRO 81 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2dkzA17 PRO 81 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2dkzA17 SER 82 H -0.00 0.02 -0.23 -0.55 8.46 7.71 2dkzA17 SER 82 HA -0.01 0.15 0.57 -0.75 4.49 4.45 2dkzA17 SER 82 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2dkzA17 SER 82 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 2dkzA17 SER 83 H -0.02 0.01 -0.06 -0.55 8.46 7.85 2dkzA17 SER 83 HA -0.03 0.06 0.29 -0.75 4.49 4.06 2dkzA17 SER 83 HB2 -0.02 0.16 0.23 -0.04 3.95 4.28 2dkzA17 SER 83 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 2dkzA17 GLY 84 H -0.03 0.16 -0.08 -0.55 8.43 7.93 2dkzA17 GLY 84 HA2 -0.03 0.05 0.11 -0.51 4.01 3.64 2dkzA17 GLY 84 HA3 -0.02 0.25 0.46 -0.51 4.01 4.18