============================================================================= 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 -15.496 -8.343 -2.104 -99.200 -91.000 TRP6 9 1.020 -15.570 -9.950 -0.378 -99.200 -91.000 PHE 29 1.000 -16.827 -7.468 8.025 -99.200 -91.000 PHE 39 1.000 -12.449 -28.549 10.333 -99.200 -91.000 PHE 40 1.000 -17.732 -22.986 7.457 -99.200 -91.000 PHE 62 1.000 -18.962 -27.537 9.356 -99.200 -91.000 PHE 75 1.000 -19.989 -13.352 7.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkzA8 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.67 2dkzA8 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.60 2dkzA8 SER 2 H 0.00 0.08 0.06 -0.55 8.46 8.05 2dkzA8 SER 2 HA 0.00 0.21 0.97 -0.75 4.49 4.92 2dkzA8 SER 2 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 2dkzA8 SER 2 HB3 0.00 -0.01 0.12 -0.04 3.93 4.01 2dkzA8 SER 3 H 0.00 0.21 0.20 -0.55 8.46 8.33 2dkzA8 SER 3 HA 0.01 0.07 0.43 -0.75 4.49 4.24 2dkzA8 SER 3 HB2 0.01 0.21 0.04 -0.04 3.95 4.17 2dkzA8 SER 3 HB3 0.00 -0.03 -0.13 -0.04 3.93 3.73 2dkzA8 GLY 4 H 0.01 0.10 0.14 -0.55 8.43 8.13 2dkzA8 GLY 4 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 2dkzA8 GLY 4 HA3 0.00 0.21 0.87 -0.51 4.01 4.58 2dkzA8 SER 5 H 0.01 0.03 0.07 -0.55 8.46 8.03 2dkzA8 SER 5 HA 0.01 0.21 0.80 -0.75 4.49 4.76 2dkzA8 SER 5 HB2 0.01 0.09 -0.22 -0.04 3.95 3.78 2dkzA8 SER 5 HB3 0.01 -0.11 0.08 -0.04 3.93 3.88 2dkzA8 SER 6 H 0.02 0.10 0.18 -0.55 8.46 8.21 2dkzA8 SER 6 HA 0.03 0.23 0.95 -0.75 4.49 4.95 2dkzA8 SER 6 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 2dkzA8 SER 6 HB3 0.03 0.02 -0.03 -0.04 3.93 3.90 2dkzA8 GLY 7 H 0.05 0.26 0.18 -0.55 8.43 8.36 2dkzA8 GLY 7 HA2 0.04 0.11 0.54 -0.51 4.01 4.19 2dkzA8 GLY 7 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 2dkzA8 PRO 8 HA 0.13 -0.02 0.49 -0.51 4.44 4.53 2dkzA8 PRO 8 HB2 0.12 0.15 -0.02 -0.04 2.28 2.50 2dkzA8 PRO 8 HB3 0.09 -0.01 0.10 -0.04 2.02 2.16 2dkzA8 PRO 8 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 2dkzA8 PRO 8 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 2dkzA8 PRO 8 HD2 0.04 0.10 0.21 -0.04 3.68 3.98 2dkzA8 PRO 8 HD3 0.05 0.11 0.17 -0.04 3.65 3.94 2dkzA8 TRP 9 H 0.30 0.04 0.20 -0.55 7.97 7.97 2dkzA8 TRP 9 HA 0.03 0.05 0.41 -0.75 4.62 4.36 2dkzA8 TRP 9 HB2 0.02 0.00 0.13 -0.04 3.23 3.34 2dkzA8 TRP 9 HB3 0.03 -0.03 0.10 -0.04 3.23 3.29 2dkzA8 TRP 9 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 2dkzA8 TRP 9 HE1 0.01 -0.06 -0.02 -0.04 10.20 10.09 2dkzA8 TRP 9 HE3 0.06 0.01 -0.42 -0.04 7.59 7.19 2dkzA8 TRP 9 HZ2 0.02 -0.10 -0.08 -0.04 7.44 7.24 2dkzA8 TRP 9 HZ3 0.06 0.05 -0.25 -0.04 7.13 6.94 2dkzA8 TRP 9 HH2 0.04 -0.03 -0.17 -0.04 7.19 7.00 2dkzA8 GLN 10 H -1.15 0.16 0.19 -0.55 8.47 7.13 2dkzA8 GLN 10 HA -0.57 0.15 0.68 -0.75 4.36 3.87 2dkzA8 GLN 10 HB2 -0.33 -0.05 -0.05 -0.04 2.15 1.68 2dkzA8 GLN 10 HB3 -0.45 0.13 0.01 -0.04 2.02 1.67 2dkzA8 GLN 10 HG2 0.07 -0.01 0.07 -0.04 2.40 2.49 2dkzA8 GLN 10 HG3 0.04 0.12 -0.34 -0.04 2.39 2.17 2dkzA8 GLN 10 HE21 0.09 0.06 -0.08 -0.04 6.97 6.99 2dkzA8 GLN 10 HE22 0.10 -0.05 -0.03 -0.04 7.69 7.66 2dkzA8 PRO 11 HA -0.39 -0.03 0.45 -0.51 4.44 3.97 2dkzA8 PRO 11 HB2 -0.02 0.17 0.03 -0.04 2.28 2.42 2dkzA8 PRO 11 HB3 0.17 -0.10 0.12 -0.04 2.02 2.17 2dkzA8 PRO 11 HG2 -0.35 0.10 0.08 -0.04 2.03 1.82 2dkzA8 PRO 11 HG3 0.11 0.09 0.13 -0.04 2.03 2.32 2dkzA8 PRO 11 HD2 -0.58 0.12 0.22 -0.04 3.68 3.40 2dkzA8 PRO 11 HD3 -0.22 0.11 0.15 -0.04 3.65 3.65 2dkzA8 PRO 12 HA -0.17 0.14 0.42 -0.51 4.44 4.32 2dkzA8 PRO 12 HB2 -0.07 -0.23 0.09 -0.04 2.28 2.04 2dkzA8 PRO 12 HB3 -0.06 0.10 0.13 -0.04 2.02 2.15 2dkzA8 PRO 12 HG2 -0.02 -0.05 0.03 -0.04 2.03 1.94 2dkzA8 PRO 12 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 2dkzA8 PRO 12 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 2dkzA8 PRO 12 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 2dkzA8 ALA 13 H -0.11 0.05 0.18 -0.55 8.40 7.98 2dkzA8 ALA 13 HA -0.18 0.31 0.62 -0.75 4.34 4.33 2dkzA8 ALA 13 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2dkzA8 ASP 14 H -0.07 -0.07 0.06 -0.55 8.40 7.77 2dkzA8 ASP 14 HA -0.06 0.24 0.51 -0.75 4.63 4.57 2dkzA8 ASP 14 HB2 -0.04 -0.05 0.14 -0.04 2.71 2.72 2dkzA8 ASP 14 HB3 -0.02 -0.14 -0.03 -0.04 2.70 2.46 2dkzA8 LEU 15 H -0.06 -0.05 -0.30 -0.55 8.37 7.41 2dkzA8 LEU 15 HA 0.00 -0.09 0.19 -0.75 4.35 3.70 2dkzA8 LEU 15 HB2 -0.08 0.33 -0.40 -0.04 1.64 1.45 2dkzA8 LEU 15 HB3 0.01 -0.11 0.18 -0.04 1.64 1.68 2dkzA8 LEU 15 HG -0.14 0.05 -0.16 -0.04 1.64 1.34 2dkzA8 LEU 15 HD13 -0.40 0.08 -0.11 -0.04 0.93 0.46 2dkzA8 LEU 15 HD23 0.07 -0.05 -0.03 -0.04 0.89 0.84 2dkzA8 SER 16 H -0.00 0.01 -0.59 -0.55 8.46 7.33 2dkzA8 SER 16 HA 0.02 0.16 0.72 -0.75 4.49 4.63 2dkzA8 SER 16 HB2 -0.00 0.23 -0.12 -0.04 3.95 4.02 2dkzA8 SER 16 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 2dkzA8 GLY 17 H 0.04 0.04 -0.11 -0.55 8.43 7.85 2dkzA8 GLY 17 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 2dkzA8 GLY 17 HA3 0.03 0.18 0.51 -0.51 4.01 4.23 2dkzA8 LEU 18 H 0.07 0.02 -0.02 -0.55 8.37 7.89 2dkzA8 LEU 18 HA 0.09 0.10 0.41 -0.75 4.35 4.20 2dkzA8 LEU 18 HB2 0.11 -0.06 0.08 -0.04 1.64 1.73 2dkzA8 LEU 18 HB3 0.14 0.02 -0.02 -0.04 1.64 1.74 2dkzA8 LEU 18 HG 0.10 -0.10 -0.00 -0.04 1.64 1.59 2dkzA8 LEU 18 HD13 0.18 0.05 -0.02 -0.04 0.93 1.10 2dkzA8 LEU 18 HD23 0.20 0.02 0.01 -0.04 0.89 1.09 2dkzA8 SER 19 H 0.07 0.13 0.25 -0.55 8.46 8.36 2dkzA8 SER 19 HA 0.05 0.23 0.65 -0.75 4.49 4.67 2dkzA8 SER 19 HB2 0.03 -0.21 0.11 -0.04 3.95 3.84 2dkzA8 SER 19 HB3 0.03 0.14 0.19 -0.04 3.93 4.25 2dkzA8 ILE 20 H 0.04 0.26 0.19 -0.55 8.25 8.19 2dkzA8 ILE 20 HA 0.08 0.27 0.42 -0.75 4.18 4.20 2dkzA8 ILE 20 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 2dkzA8 ILE 20 HG12 0.06 0.13 -0.37 -0.04 1.49 1.26 2dkzA8 ILE 20 HG13 0.04 -0.13 0.06 -0.04 1.21 1.14 2dkzA8 ILE 20 HG23 0.06 0.08 0.00 -0.04 0.93 1.03 2dkzA8 ILE 20 HD13 0.03 0.01 -0.01 -0.04 0.88 0.88 2dkzA8 GLU 21 H 0.03 -0.00 -0.39 -0.55 8.60 7.69 2dkzA8 GLU 21 HA 0.01 0.19 0.60 -0.75 4.29 4.35 2dkzA8 GLU 21 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 2dkzA8 GLU 21 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 2dkzA8 GLU 21 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 2dkzA8 GLU 21 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2dkzA8 GLU 22 H 0.04 0.10 -0.22 -0.55 8.60 7.97 2dkzA8 GLU 22 HA -0.04 0.16 0.50 -0.75 4.29 4.15 2dkzA8 GLU 22 HB2 0.09 -0.07 0.20 -0.04 2.09 2.27 2dkzA8 GLU 22 HB3 0.17 0.06 0.03 -0.04 1.99 2.20 2dkzA8 GLU 22 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 2dkzA8 GLU 22 HG3 0.08 -0.05 0.10 -0.04 2.34 2.44 2dkzA8 VAL 23 H 0.08 0.39 -0.29 -0.55 8.24 7.87 2dkzA8 VAL 23 HA 0.13 0.07 0.36 -0.75 4.13 3.93 2dkzA8 VAL 23 HB 0.13 0.19 -0.03 -0.04 2.12 2.37 2dkzA8 VAL 23 HG13 0.19 -0.01 -0.17 -0.04 0.97 0.94 2dkzA8 VAL 23 HG23 0.14 0.01 -0.32 -0.04 0.95 0.75 2dkzA8 SER 24 H 0.05 0.25 -0.39 -0.55 8.46 7.82 2dkzA8 SER 24 HA 0.01 0.03 0.31 -0.75 4.49 4.09 2dkzA8 SER 24 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.89 2dkzA8 SER 24 HB3 0.01 -0.04 0.05 -0.04 3.93 3.92 2dkzA8 LYS 25 H 0.02 0.22 -0.64 -0.55 8.42 7.47 2dkzA8 LYS 25 HA 0.03 0.11 0.68 -0.75 4.32 4.39 2dkzA8 LYS 25 HB2 -0.05 0.12 0.03 -0.04 1.87 1.93 2dkzA8 LYS 25 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 2dkzA8 LYS 25 HG2 -0.09 -0.01 -0.09 -0.04 1.46 1.23 2dkzA8 LYS 25 HG3 -0.13 0.08 0.01 -0.04 1.46 1.39 2dkzA8 LYS 25 HD2 -0.69 0.02 -0.04 -0.04 1.69 0.94 2dkzA8 LYS 25 HD3 -0.26 0.00 -0.03 -0.04 1.68 1.36 2dkzA8 LYS 25 HE2 -0.22 -0.00 -0.04 -0.04 2.99 2.69 2dkzA8 LYS 25 HE3 -0.32 -0.01 -0.02 -0.04 2.99 2.60 2dkzA8 SER 26 H 0.13 0.26 -0.11 -0.55 8.46 8.19 2dkzA8 SER 26 HA 0.25 0.06 0.38 -0.75 4.49 4.42 2dkzA8 SER 26 HB2 0.09 0.11 0.19 -0.04 3.95 4.30 2dkzA8 SER 26 HB3 0.23 0.05 0.00 -0.04 3.93 4.18 2dkzA8 LEU 27 H -0.11 0.31 -0.44 -0.55 8.37 7.58 2dkzA8 LEU 27 HA -0.49 0.15 0.54 -0.75 4.35 3.79 2dkzA8 LEU 27 HB2 -0.16 0.10 -0.01 -0.04 1.64 1.52 2dkzA8 LEU 27 HB3 -0.21 -0.11 -0.04 -0.04 1.64 1.24 2dkzA8 LEU 27 HG -0.30 0.09 -0.08 -0.04 1.64 1.30 2dkzA8 LEU 27 HD13 -0.50 -0.02 -0.13 -0.04 0.93 0.24 2dkzA8 LEU 27 HD23 -0.39 0.00 -0.09 -0.04 0.89 0.37 2dkzA8 ARG 28 H -0.02 0.18 -0.31 -0.55 8.46 7.76 2dkzA8 ARG 28 HA -0.02 -0.07 0.37 -0.75 4.34 3.86 2dkzA8 ARG 28 HB2 0.03 0.00 0.25 -0.04 1.90 2.14 2dkzA8 ARG 28 HB3 0.11 0.12 0.03 -0.04 1.80 2.02 2dkzA8 ARG 28 HG2 0.03 0.04 0.03 -0.04 1.67 1.72 2dkzA8 ARG 28 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 2dkzA8 ARG 28 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 2dkzA8 ARG 28 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2dkzA8 PHE 29 H 0.13 0.25 -0.61 -0.55 8.34 7.56 2dkzA8 PHE 29 HA 0.03 0.03 0.33 -0.75 4.62 4.26 2dkzA8 PHE 29 HB2 0.06 0.01 0.10 -0.04 3.15 3.29 2dkzA8 PHE 29 HB3 -0.05 0.02 0.08 -0.04 3.06 3.07 2dkzA8 PHE 29 HD2 0.09 -0.00 -0.04 -0.04 7.28 7.29 2dkzA8 PHE 29 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.34 2dkzA8 PHE 29 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2dkzA8 ILE 30 H 0.00 0.20 -0.17 -0.55 8.25 7.74 2dkzA8 ILE 30 HA -0.10 0.11 0.56 -0.75 4.18 4.00 2dkzA8 ILE 30 HB -0.01 -0.03 -0.03 -0.04 1.89 1.78 2dkzA8 ILE 30 HG12 -0.18 0.06 0.11 -0.04 1.49 1.44 2dkzA8 ILE 30 HG13 -0.09 -0.04 -0.24 -0.04 1.21 0.80 2dkzA8 ILE 30 HG23 0.15 0.02 -0.03 -0.04 0.93 1.02 2dkzA8 ILE 30 HD13 -0.09 -0.03 -0.14 -0.04 0.88 0.59 2dkzA8 GLY 31 H -0.06 0.34 -0.22 -0.55 8.43 7.95 2dkzA8 GLY 31 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.75 2dkzA8 GLY 31 HA3 -0.05 0.12 0.58 -0.51 4.01 4.15 2dkzA8 LEU 32 H -0.06 0.09 -0.03 -0.55 8.37 7.82 2dkzA8 LEU 32 HA -0.04 0.23 0.75 -0.75 4.35 4.54 2dkzA8 LEU 32 HB2 -0.09 -0.00 -0.04 -0.04 1.64 1.46 2dkzA8 LEU 32 HB3 -0.06 -0.17 0.11 -0.04 1.64 1.49 2dkzA8 LEU 32 HG -0.11 0.09 -0.19 -0.04 1.64 1.39 2dkzA8 LEU 32 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.63 2dkzA8 LEU 32 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 2dkzA8 SER 33 H -0.01 0.09 0.14 -0.55 8.46 8.14 2dkzA8 SER 33 HA 0.00 0.20 0.52 -0.75 4.49 4.46 2dkzA8 SER 33 HB2 0.05 -0.20 0.06 -0.04 3.95 3.82 2dkzA8 SER 33 HB3 0.03 0.11 0.14 -0.04 3.93 4.16 2dkzA8 GLU 34 H 0.01 0.25 0.20 -0.55 8.60 8.52 2dkzA8 GLU 34 HA 0.00 0.12 0.38 -0.75 4.29 4.04 2dkzA8 GLU 34 HB2 0.00 0.05 0.08 -0.04 2.09 2.17 2dkzA8 GLU 34 HB3 0.00 0.09 0.15 -0.04 1.99 2.20 2dkzA8 GLU 34 HG2 0.01 -0.16 0.13 -0.04 2.34 2.29 2dkzA8 GLU 34 HG3 0.00 0.04 -0.12 -0.04 2.34 2.23 2dkzA8 ASP 35 H 0.04 0.05 -0.33 -0.55 8.40 7.61 2dkzA8 ASP 35 HA 0.01 0.14 0.43 -0.75 4.63 4.46 2dkzA8 ASP 35 HB2 0.08 -0.06 0.06 -0.04 2.71 2.74 2dkzA8 ASP 35 HB3 0.18 0.07 -0.08 -0.04 2.70 2.82 2dkzA8 VAL 36 H 0.10 0.20 -0.35 -0.55 8.24 7.63 2dkzA8 VAL 36 HA 0.34 0.12 0.47 -0.75 4.13 4.31 2dkzA8 VAL 36 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2dkzA8 VAL 36 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.79 2dkzA8 VAL 36 HG23 0.07 -0.02 0.06 -0.04 0.95 1.02 2dkzA8 ILE 37 H 0.03 0.43 -0.08 -0.55 8.25 8.08 2dkzA8 ILE 37 HA -0.06 0.06 0.34 -0.75 4.18 3.77 2dkzA8 ILE 37 HB 0.01 0.05 0.11 -0.04 1.89 2.02 2dkzA8 ILE 37 HG12 -0.08 -0.02 -0.02 -0.04 1.49 1.33 2dkzA8 ILE 37 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.08 2dkzA8 ILE 37 HG23 0.00 0.05 0.02 -0.04 0.93 0.96 2dkzA8 ILE 37 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 2dkzA8 SER 38 H 0.06 0.44 -0.17 -0.55 8.46 8.24 2dkzA8 SER 38 HA 0.06 0.01 0.41 -0.75 4.49 4.23 2dkzA8 SER 38 HB2 -0.03 0.09 0.05 -0.04 3.95 4.02 2dkzA8 SER 38 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2dkzA8 PHE 39 H 0.28 0.22 -0.70 -0.55 8.34 7.59 2dkzA8 PHE 39 HA 0.12 0.03 0.39 -0.75 4.62 4.40 2dkzA8 PHE 39 HB2 0.22 0.12 0.31 -0.04 3.15 3.76 2dkzA8 PHE 39 HB3 0.47 -0.04 -0.01 -0.04 3.06 3.43 2dkzA8 PHE 39 HD2 0.06 -0.02 0.01 -0.04 7.28 7.28 2dkzA8 PHE 39 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 2dkzA8 PHE 39 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 2dkzA8 PHE 40 H 0.50 0.41 -0.43 -0.55 8.34 8.26 2dkzA8 PHE 40 HA 0.29 0.13 0.68 -0.75 4.62 4.97 2dkzA8 PHE 40 HB2 0.11 0.17 0.13 -0.04 3.15 3.53 2dkzA8 PHE 40 HB3 0.11 -0.00 -0.08 -0.04 3.06 3.05 2dkzA8 PHE 40 HD2 0.17 -0.00 -0.17 -0.04 7.28 7.23 2dkzA8 PHE 40 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.13 2dkzA8 PHE 40 HZ -0.33 -0.02 -0.08 -0.04 7.32 6.85 2dkzA8 VAL 41 H 0.23 0.38 0.06 -0.55 8.24 8.37 2dkzA8 VAL 41 HA 0.12 0.11 0.48 -0.75 4.13 4.09 2dkzA8 VAL 41 HB 0.07 0.03 0.11 -0.04 2.12 2.29 2dkzA8 VAL 41 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 2dkzA8 VAL 41 HG23 0.09 -0.01 0.04 -0.04 0.95 1.03 2dkzA8 THR 42 H 0.12 0.43 -0.32 -0.55 8.28 7.96 2dkzA8 THR 42 HA 0.02 0.08 0.58 -0.75 4.39 4.32 2dkzA8 THR 42 HB -0.01 0.01 0.08 -0.04 4.32 4.35 2dkzA8 THR 42 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 2dkzA8 GLU 43 H 0.10 0.17 -0.49 -0.55 8.60 7.83 2dkzA8 GLU 43 HA -0.00 0.16 0.68 -0.75 4.29 4.38 2dkzA8 GLU 43 HB2 0.04 0.15 0.22 -0.04 2.09 2.46 2dkzA8 GLU 43 HB3 -0.04 -0.07 0.20 -0.04 1.99 2.03 2dkzA8 GLU 43 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2dkzA8 GLU 43 HG3 -0.30 0.02 0.06 -0.04 2.34 2.08 2dkzA8 LYS 44 H 0.04 0.21 -0.81 -0.55 8.42 7.31 2dkzA8 LYS 44 HA 0.04 0.02 0.22 -0.75 4.32 3.85 2dkzA8 LYS 44 HB2 0.01 0.01 -0.31 -0.04 1.87 1.54 2dkzA8 LYS 44 HB3 0.02 0.05 0.12 -0.04 1.79 1.94 2dkzA8 LYS 44 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 2dkzA8 LYS 44 HG3 0.03 -0.07 0.08 -0.04 1.46 1.45 2dkzA8 LYS 44 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2dkzA8 LYS 44 HD3 0.01 0.07 -0.02 -0.04 1.68 1.70 2dkzA8 LYS 44 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2dkzA8 LYS 44 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 2dkzA8 ILE 45 H 0.08 0.46 -0.38 -0.55 8.25 7.85 2dkzA8 ILE 45 HA 0.04 0.01 0.51 -0.75 4.18 3.99 2dkzA8 ILE 45 HB 0.18 -0.09 0.05 -0.04 1.89 1.99 2dkzA8 ILE 45 HG12 0.03 0.02 -0.01 -0.04 1.49 1.50 2dkzA8 ILE 45 HG13 -0.30 -0.07 0.08 -0.04 1.21 0.88 2dkzA8 ILE 45 HG23 -0.06 -0.04 -0.11 -0.04 0.93 0.69 2dkzA8 ILE 45 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2dkzA8 ASP 46 H 0.07 0.11 0.18 -0.55 8.40 8.21 2dkzA8 ASP 46 HA 0.10 0.21 0.68 -0.75 4.63 4.87 2dkzA8 ASP 46 HB2 0.06 0.05 0.15 -0.04 2.71 2.94 2dkzA8 ASP 46 HB3 0.06 0.08 -0.08 -0.04 2.70 2.72 2dkzA8 GLY 47 H 0.08 0.67 0.05 -0.55 8.43 8.69 2dkzA8 GLY 47 HA2 0.12 0.14 0.43 -0.51 4.01 4.19 2dkzA8 GLY 47 HA3 0.08 -0.16 0.36 -0.51 4.01 3.78 2dkzA8 ASN 48 H 0.05 0.14 -0.01 -0.55 8.53 8.16 2dkzA8 ASN 48 HA 0.03 0.16 0.43 -0.75 4.76 4.63 2dkzA8 ASN 48 HB2 0.03 -0.05 0.06 -0.04 2.88 2.88 2dkzA8 ASN 48 HB3 0.03 0.07 -0.11 -0.04 2.79 2.74 2dkzA8 ASN 48 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 2dkzA8 ASN 48 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2dkzA8 LEU 49 H 0.05 -0.06 -0.66 -0.55 8.37 7.16 2dkzA8 LEU 49 HA 0.03 0.13 0.47 -0.75 4.35 4.22 2dkzA8 LEU 49 HB2 0.04 -0.10 0.11 -0.04 1.64 1.65 2dkzA8 LEU 49 HB3 0.05 0.08 0.09 -0.04 1.64 1.81 2dkzA8 LEU 49 HG 0.02 0.10 0.02 -0.04 1.64 1.74 2dkzA8 LEU 49 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 2dkzA8 LEU 49 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 2dkzA8 LEU 50 H 0.10 0.55 -0.00 -0.55 8.37 8.46 2dkzA8 LEU 50 HA 0.12 -0.03 0.37 -0.75 4.35 4.05 2dkzA8 LEU 50 HB2 0.26 -0.07 0.06 -0.04 1.64 1.84 2dkzA8 LEU 50 HB3 0.15 0.15 0.25 -0.04 1.64 2.14 2dkzA8 LEU 50 HG 0.14 0.12 -0.29 -0.04 1.64 1.57 2dkzA8 LEU 50 HD13 0.24 -0.02 -0.08 -0.04 0.93 1.03 2dkzA8 LEU 50 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.05 2dkzA8 VAL 51 H 0.06 0.49 -0.06 -0.55 8.24 8.18 2dkzA8 VAL 51 HA 0.02 0.05 0.34 -0.75 4.13 3.78 2dkzA8 VAL 51 HB -0.00 -0.03 0.02 -0.04 2.12 2.07 2dkzA8 VAL 51 HG13 -0.00 0.05 0.00 -0.04 0.97 0.98 2dkzA8 VAL 51 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 2dkzA8 GLN 52 H 0.03 0.11 -0.78 -0.55 8.47 7.28 2dkzA8 GLN 52 HA 0.01 0.04 0.57 -0.75 4.36 4.23 2dkzA8 GLN 52 HB2 0.02 0.10 0.22 -0.04 2.15 2.45 2dkzA8 GLN 52 HB3 0.01 -0.13 0.04 -0.04 2.02 1.90 2dkzA8 GLN 52 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2dkzA8 GLN 52 HG3 0.01 0.07 0.02 -0.04 2.39 2.46 2dkzA8 GLN 52 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 2dkzA8 GLN 52 HE22 0.01 -0.08 -0.04 -0.04 7.69 7.54 2dkzA8 LEU 53 H 0.02 0.40 -0.06 -0.55 8.37 8.19 2dkzA8 LEU 53 HA -0.01 -0.12 0.43 -0.75 4.35 3.90 2dkzA8 LEU 53 HB2 0.00 0.26 0.18 -0.04 1.64 2.05 2dkzA8 LEU 53 HB3 -0.08 -0.11 0.00 -0.04 1.64 1.42 2dkzA8 LEU 53 HG -0.03 0.20 -0.03 -0.04 1.64 1.74 2dkzA8 LEU 53 HD13 -0.28 -0.03 -0.08 -0.04 0.93 0.49 2dkzA8 LEU 53 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.75 2dkzA8 THR 54 H -0.01 -0.02 0.22 -0.55 8.28 7.92 2dkzA8 THR 54 HA -0.00 0.38 0.92 -0.75 4.39 4.94 2dkzA8 THR 54 HB 0.00 -0.23 0.22 -0.04 4.32 4.27 2dkzA8 THR 54 HG23 0.00 0.11 -0.05 -0.04 1.22 1.24 2dkzA8 GLU 55 H 0.00 0.26 0.19 -0.55 8.60 8.51 2dkzA8 GLU 55 HA -0.01 0.17 0.52 -0.75 4.29 4.22 2dkzA8 GLU 55 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 2dkzA8 GLU 55 HB3 0.00 0.02 -0.00 -0.04 1.99 1.97 2dkzA8 GLU 55 HG2 0.00 0.09 0.07 -0.04 2.34 2.45 2dkzA8 GLU 55 HG3 0.00 0.05 0.02 -0.04 2.34 2.38 2dkzA8 GLU 56 H 0.00 0.10 -0.09 -0.55 8.60 8.06 2dkzA8 GLU 56 HA 0.01 0.19 0.54 -0.75 4.29 4.27 2dkzA8 GLU 56 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 2dkzA8 GLU 56 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 2dkzA8 GLU 56 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 2dkzA8 GLU 56 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2dkzA8 ILE 57 H 0.01 0.09 -0.17 -0.55 8.25 7.64 2dkzA8 ILE 57 HA 0.04 0.10 0.54 -0.75 4.18 4.10 2dkzA8 ILE 57 HB 0.01 -0.01 0.13 -0.04 1.89 1.99 2dkzA8 ILE 57 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 2dkzA8 ILE 57 HG13 0.01 -0.11 0.08 -0.04 1.21 1.15 2dkzA8 ILE 57 HG23 0.10 0.02 0.04 -0.04 0.93 1.05 2dkzA8 ILE 57 HD13 0.02 0.03 0.06 -0.04 0.88 0.94 2dkzA8 LEU 58 H -0.01 0.26 -0.41 -0.55 8.37 7.66 2dkzA8 LEU 58 HA -0.05 0.06 0.52 -0.75 4.35 4.13 2dkzA8 LEU 58 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 2dkzA8 LEU 58 HB3 -0.06 -0.08 0.00 -0.04 1.64 1.46 2dkzA8 LEU 58 HG -0.15 0.01 -0.00 -0.04 1.64 1.45 2dkzA8 LEU 58 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2dkzA8 LEU 58 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.40 2dkzA8 SER 59 H 0.02 0.17 -0.42 -0.55 8.46 7.68 2dkzA8 SER 59 HA 0.02 0.15 0.68 -0.75 4.49 4.59 2dkzA8 SER 59 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2dkzA8 SER 59 HB3 0.01 0.03 0.05 -0.04 3.93 3.99 2dkzA8 GLU 60 H 0.03 0.22 -0.12 -0.55 8.60 8.19 2dkzA8 GLU 60 HA 0.02 0.15 0.62 -0.75 4.29 4.32 2dkzA8 GLU 60 HB2 0.03 -0.07 0.24 -0.04 2.09 2.25 2dkzA8 GLU 60 HB3 0.02 -0.00 0.00 -0.04 1.99 1.97 2dkzA8 GLU 60 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 2dkzA8 GLU 60 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 2dkzA8 ASP 61 H 0.06 0.13 0.09 -0.55 8.40 8.14 2dkzA8 ASP 61 HA -0.01 0.11 0.49 -0.75 4.63 4.47 2dkzA8 ASP 61 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 2dkzA8 ASP 61 HB3 0.16 0.10 0.29 -0.04 2.70 3.20 2dkzA8 PHE 62 H 0.34 0.29 0.11 -0.55 8.34 8.54 2dkzA8 PHE 62 HA -0.16 0.05 0.33 -0.75 4.62 4.09 2dkzA8 PHE 62 HB2 -0.08 0.01 0.24 -0.04 3.15 3.28 2dkzA8 PHE 62 HB3 -0.17 -0.08 0.02 -0.04 3.06 2.79 2dkzA8 PHE 62 HD2 -0.16 0.01 0.03 -0.04 7.28 7.12 2dkzA8 PHE 62 HE2 -0.24 0.02 -0.08 -0.04 7.38 7.03 2dkzA8 PHE 62 HZ -0.53 0.01 -0.01 -0.04 7.32 6.75 2dkzA8 LYS 63 H 0.09 -0.03 -0.82 -0.55 8.42 7.11 2dkzA8 LYS 63 HA 0.02 0.18 0.19 -0.75 4.32 3.96 2dkzA8 LYS 63 HB2 -0.01 0.18 -0.60 -0.04 1.87 1.40 2dkzA8 LYS 63 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.83 2dkzA8 LYS 63 HG2 0.01 -0.15 0.09 -0.04 1.46 1.36 2dkzA8 LYS 63 HG3 0.01 0.29 0.10 -0.04 1.46 1.82 2dkzA8 LYS 63 HD2 0.00 -0.09 0.06 -0.04 1.69 1.62 2dkzA8 LYS 63 HD3 -0.00 0.25 -0.02 -0.04 1.68 1.87 2dkzA8 LYS 63 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2dkzA8 LYS 63 HE3 0.01 -0.09 0.03 -0.04 2.99 2.89 2dkzA8 LEU 64 H 0.05 0.21 -0.28 -0.55 8.37 7.80 2dkzA8 LEU 64 HA -0.03 0.08 0.30 -0.75 4.35 3.95 2dkzA8 LEU 64 HB2 0.01 0.04 -0.02 -0.04 1.64 1.64 2dkzA8 LEU 64 HB3 0.01 -0.23 0.12 -0.04 1.64 1.50 2dkzA8 LEU 64 HG 0.00 0.12 -0.08 -0.04 1.64 1.64 2dkzA8 LEU 64 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 2dkzA8 LEU 64 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2dkzA8 SER 65 H 0.01 0.03 0.16 -0.55 8.46 8.12 2dkzA8 SER 65 HA 0.01 0.23 0.51 -0.75 4.49 4.49 2dkzA8 SER 65 HB2 0.02 0.12 0.17 -0.04 3.95 4.22 2dkzA8 SER 65 HB3 0.01 -0.21 0.14 -0.04 3.93 3.83 2dkzA8 LYS 66 H 0.01 0.23 0.18 -0.55 8.42 8.29 2dkzA8 LYS 66 HA 0.01 0.13 0.31 -0.75 4.32 4.02 2dkzA8 LYS 66 HB2 0.01 0.08 0.14 -0.04 1.87 2.05 2dkzA8 LYS 66 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2dkzA8 LYS 66 HG2 0.01 0.00 -0.15 -0.04 1.46 1.28 2dkzA8 LYS 66 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2dkzA8 LYS 66 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2dkzA8 LYS 66 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dkzA8 LYS 66 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dkzA8 LYS 66 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2dkzA8 LEU 67 H 0.01 0.02 -0.35 -0.55 8.37 7.50 2dkzA8 LEU 67 HA 0.01 0.18 0.45 -0.75 4.35 4.23 2dkzA8 LEU 67 HB2 0.01 -0.04 0.08 -0.04 1.64 1.64 2dkzA8 LEU 67 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2dkzA8 LEU 67 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 2dkzA8 LEU 67 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2dkzA8 LEU 67 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 2dkzA8 GLN 68 H 0.01 0.04 -0.17 -0.55 8.47 7.80 2dkzA8 GLN 68 HA -0.01 0.09 0.43 -0.75 4.36 4.12 2dkzA8 GLN 68 HB2 0.01 0.00 0.19 -0.04 2.15 2.31 2dkzA8 GLN 68 HB3 -0.00 0.06 -0.03 -0.04 2.02 2.01 2dkzA8 GLN 68 HG2 -0.00 0.01 0.06 -0.04 2.40 2.42 2dkzA8 GLN 68 HG3 0.00 0.01 0.05 -0.04 2.39 2.42 2dkzA8 GLN 68 HE21 0.03 -0.02 0.06 -0.04 6.97 6.99 2dkzA8 GLN 68 HE22 0.05 0.05 0.05 -0.04 7.69 7.80 2dkzA8 VAL 69 H 0.00 0.68 -0.15 -0.55 8.24 8.22 2dkzA8 VAL 69 HA -0.01 -0.01 0.28 -0.75 4.13 3.64 2dkzA8 VAL 69 HB 0.00 0.10 -0.11 -0.04 2.12 2.07 2dkzA8 VAL 69 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2dkzA8 VAL 69 HG23 0.00 0.04 -0.32 -0.04 0.95 0.64 2dkzA8 LYS 70 H 0.00 0.18 -0.87 -0.55 8.42 7.18 2dkzA8 LYS 70 HA 0.01 0.06 0.60 -0.75 4.32 4.23 2dkzA8 LYS 70 HB2 0.01 0.22 0.14 -0.04 1.87 2.19 2dkzA8 LYS 70 HB3 0.01 0.08 0.05 -0.04 1.79 1.88 2dkzA8 LYS 70 HG2 0.01 -0.04 0.09 -0.04 1.46 1.47 2dkzA8 LYS 70 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 2dkzA8 LYS 70 HD2 0.01 0.04 -0.11 -0.04 1.69 1.58 2dkzA8 LYS 70 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 2dkzA8 LYS 70 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2dkzA8 LYS 70 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2dkzA8 LYS 71 H 0.00 0.32 -0.10 -0.55 8.42 8.09 2dkzA8 LYS 71 HA 0.03 0.11 0.57 -0.75 4.32 4.27 2dkzA8 LYS 71 HB2 -0.00 0.12 0.18 -0.04 1.87 2.13 2dkzA8 LYS 71 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 2dkzA8 LYS 71 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 2dkzA8 LYS 71 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2dkzA8 LYS 71 HD2 -0.01 -0.09 -0.09 -0.04 1.69 1.47 2dkzA8 LYS 71 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.63 2dkzA8 LYS 71 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2dkzA8 LYS 71 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.84 2dkzA8 ILE 72 H -0.00 0.71 0.05 -0.55 8.25 8.46 2dkzA8 ILE 72 HA 0.02 0.05 0.32 -0.75 4.18 3.81 2dkzA8 ILE 72 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 2dkzA8 ILE 72 HG12 -0.17 -0.02 -0.05 -0.04 1.49 1.21 2dkzA8 ILE 72 HG13 -0.05 0.13 0.03 -0.04 1.21 1.28 2dkzA8 ILE 72 HG23 0.09 0.01 -0.16 -0.04 0.93 0.84 2dkzA8 ILE 72 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2dkzA8 MET 73 H 0.03 0.29 -0.24 -0.55 8.47 8.00 2dkzA8 MET 73 HA 0.04 0.09 0.32 -0.75 4.52 4.21 2dkzA8 MET 73 HB2 0.02 0.12 0.09 -0.04 2.15 2.33 2dkzA8 MET 73 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.97 2dkzA8 MET 73 HG2 0.01 0.03 -0.04 -0.04 2.63 2.59 2dkzA8 MET 73 HG3 0.01 -0.07 0.04 -0.04 2.56 2.49 2dkzA8 MET 73 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 2dkzA8 GLN 74 H 0.05 0.28 -0.47 -0.55 8.47 7.78 2dkzA8 GLN 74 HA 0.03 -0.05 0.37 -0.75 4.36 3.96 2dkzA8 GLN 74 HB2 0.05 0.16 0.23 -0.04 2.15 2.55 2dkzA8 GLN 74 HB3 0.07 -0.00 -0.01 -0.04 2.02 2.04 2dkzA8 GLN 74 HG2 0.02 -0.08 0.11 -0.04 2.40 2.41 2dkzA8 GLN 74 HG3 0.03 0.11 0.12 -0.04 2.39 2.60 2dkzA8 GLN 74 HE21 0.04 0.04 0.02 -0.04 6.97 7.02 2dkzA8 GLN 74 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.64 2dkzA8 PHE 75 H 0.18 0.39 -0.52 -0.55 8.34 7.84 2dkzA8 PHE 75 HA 0.01 0.06 0.52 -0.75 4.62 4.45 2dkzA8 PHE 75 HB2 0.02 -0.05 0.06 -0.04 3.15 3.14 2dkzA8 PHE 75 HB3 -0.01 0.14 0.13 -0.04 3.06 3.28 2dkzA8 PHE 75 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 2dkzA8 PHE 75 HE2 -0.11 -0.09 -0.02 -0.04 7.38 7.12 2dkzA8 PHE 75 HZ -0.07 -0.14 0.07 -0.04 7.32 7.14 2dkzA8 ILE 76 H 0.08 0.32 -0.09 -0.55 8.25 8.01 2dkzA8 ILE 76 HA -0.15 0.02 0.37 -0.75 4.18 3.67 2dkzA8 ILE 76 HB 0.01 -0.02 0.19 -0.04 1.89 2.03 2dkzA8 ILE 76 HG12 0.10 -0.08 -0.18 -0.04 1.49 1.28 2dkzA8 ILE 76 HG13 0.12 0.15 -0.07 -0.04 1.21 1.37 2dkzA8 ILE 76 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 2dkzA8 ILE 76 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 2dkzA8 ASN 77 H -0.03 0.44 0.04 -0.55 8.53 8.43 2dkzA8 ASN 77 HA -0.06 0.09 0.47 -0.75 4.76 4.50 2dkzA8 ASN 77 HB2 -0.02 0.03 0.09 -0.04 2.88 2.95 2dkzA8 ASN 77 HB3 -0.03 -0.06 -0.11 -0.04 2.79 2.55 2dkzA8 ASN 77 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 2dkzA8 ASN 77 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.65 2dkzA8 GLY 78 H -0.05 0.21 -0.28 -0.55 8.43 7.76 2dkzA8 GLY 78 HA2 -0.04 0.16 0.36 -0.51 4.01 3.98 2dkzA8 GLY 78 HA3 -0.12 0.06 0.32 -0.51 4.01 3.77 2dkzA8 SER 79 H -0.01 0.11 0.02 -0.55 8.46 8.03 2dkzA8 SER 79 HA -0.02 0.19 0.89 -0.75 4.49 4.79 2dkzA8 SER 79 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 2dkzA8 SER 79 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2dkzA8 GLY 80 H -0.01 0.14 0.01 -0.55 8.43 8.02 2dkzA8 GLY 80 HA2 0.01 0.18 0.69 -0.51 4.01 4.38 2dkzA8 GLY 80 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 2dkzA8 PRO 81 HA -0.00 0.05 0.46 -0.51 4.44 4.44 2dkzA8 PRO 81 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 2dkzA8 PRO 81 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2dkzA8 PRO 81 HG2 0.00 0.04 0.11 -0.04 2.03 2.13 2dkzA8 PRO 81 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2dkzA8 PRO 81 HD2 0.00 0.19 -0.06 -0.04 3.68 3.77 2dkzA8 PRO 81 HD3 -0.00 0.04 -0.09 -0.04 3.65 3.55 2dkzA8 SER 82 H -0.00 0.31 0.33 -0.55 8.46 8.55 2dkzA8 SER 82 HA 0.00 0.14 0.77 -0.75 4.49 4.65 2dkzA8 SER 82 HB2 0.00 -0.06 -0.17 -0.04 3.95 3.69 2dkzA8 SER 82 HB3 0.00 0.05 -0.06 -0.04 3.93 3.89 2dkzA8 SER 83 H -0.00 0.19 0.06 -0.55 8.46 8.16 2dkzA8 SER 83 HA -0.00 0.10 0.61 -0.75 4.49 4.45 2dkzA8 SER 83 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dkzA8 SER 83 HB3 -0.00 0.04 0.23 -0.04 3.93 4.16 2dkzA8 GLY 84 H -0.00 0.39 0.03 -0.55 8.43 8.31 2dkzA8 GLY 84 HA2 -0.00 0.07 0.17 -0.51 4.01 3.73 2dkzA8 GLY 84 HA3 -0.00 0.07 0.18 -0.51 4.01 3.75