============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 13 0.900 -26.652 28.256 6.368 -99.200 -91.000 PHE 32 1.000 -37.527 19.363 7.347 -99.200 -91.000 PHE 58 1.000 -32.929 19.311 2.738 -99.200 -91.000 PHE 64 1.000 -23.126 19.528 11.447 -99.200 -91.000 PHE 110 1.000 -37.141 39.249 -3.914 -99.200 -91.000 TYR 138 0.840 -23.571 35.411 -10.964 -99.200 -91.000 HIS 147 0.900 -23.438 48.254 -0.203 -99.200 -91.000 PHE 150 1.000 -33.069 47.729 -0.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhoA1 ASP 4 HA 0.01 -0.01 0.17 -0.75 4.63 4.04 2zhoA1 LYS 5 H 0.00 0.18 0.14 -0.55 8.42 8.19 2zhoA1 LYS 5 HA 0.02 0.13 0.87 -0.75 4.32 4.59 2zhoA1 ALA 6 H -0.02 -0.00 0.13 -0.55 8.40 7.95 2zhoA1 ALA 6 HA -0.03 0.11 0.69 -0.75 4.34 4.35 2zhoA1 ALA 6 HB3 -0.04 0.05 -0.12 -0.04 1.41 1.25 2zhoA1 VAL 7 H -0.12 0.07 0.15 -0.55 8.24 7.80 2zhoA1 VAL 7 HA -0.19 0.31 0.84 -0.75 4.13 4.34 2zhoA1 VAL 7 HB -0.67 -0.02 0.22 -0.04 2.12 1.61 2zhoA1 VAL 7 HG13 -0.62 0.00 -0.01 -0.04 0.97 0.30 2zhoA1 VAL 7 HG23 -0.51 -0.00 -0.09 -0.04 0.95 0.30 2zhoA1 THR 8 H -0.09 0.37 0.26 -0.55 8.28 8.28 2zhoA1 THR 8 HA -0.03 0.20 0.69 -0.75 4.39 4.50 2zhoA1 THR 8 HB -0.02 0.00 0.15 -0.04 4.32 4.41 2zhoA1 THR 8 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.94 2zhoA1 GLY 9 H -0.08 0.22 -0.13 -0.55 8.43 7.89 2zhoA1 GLY 9 HA2 -0.00 0.11 0.48 -0.51 4.01 4.08 2zhoA1 GLY 9 HA3 -0.02 0.04 0.34 -0.51 4.01 3.87 2zhoA1 VAL 10 H 0.03 0.28 0.24 -0.55 8.24 8.24 2zhoA1 VAL 10 HA 0.03 0.24 0.84 -0.75 4.13 4.48 2zhoA1 VAL 10 HB 0.11 -0.03 0.05 -0.04 2.12 2.21 2zhoA1 VAL 10 HG13 0.08 0.10 0.20 -0.04 0.97 1.31 2zhoA1 VAL 10 HG23 0.14 -0.00 -0.13 -0.04 0.95 0.91 2zhoA1 ALA 11 H 0.04 0.32 0.27 -0.55 8.40 8.48 2zhoA1 ALA 11 HA 0.04 0.19 0.81 -0.75 4.34 4.62 2zhoA1 ALA 11 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 2zhoA1 LEU 12 H 0.04 0.22 0.11 -0.55 8.37 8.20 2zhoA1 LEU 12 HA 0.05 0.20 0.91 -0.75 4.35 4.75 2zhoA1 LEU 12 HB2 0.05 0.00 -0.13 -0.04 1.64 1.52 2zhoA1 LEU 12 HB3 0.04 -0.01 0.10 -0.04 1.64 1.72 2zhoA1 LEU 12 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 2zhoA1 LEU 12 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.73 2zhoA1 LEU 12 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 2zhoA1 ASP 13 H 0.06 0.38 0.18 -0.55 8.40 8.47 2zhoA1 ASP 13 HA 0.07 0.18 1.09 -0.75 4.63 5.21 2zhoA1 ASP 13 HB2 0.09 0.06 -0.04 -0.04 2.71 2.78 2zhoA1 ASP 13 HB3 0.09 0.07 0.16 -0.04 2.70 2.99 2zhoA1 LEU 14 H 0.05 0.19 0.14 -0.55 8.37 8.21 2zhoA1 LEU 14 HA 0.07 0.26 0.63 -0.75 4.35 4.55 2zhoA1 LEU 14 HB2 0.03 0.08 0.29 -0.04 1.64 2.00 2zhoA1 LEU 14 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 2zhoA1 LEU 14 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 2zhoA1 LEU 14 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2zhoA1 LEU 14 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 2zhoA1 ASP 15 H 0.06 0.11 0.14 -0.55 8.40 8.16 2zhoA1 ASP 15 HA -0.05 0.20 0.83 -0.75 4.63 4.86 2zhoA1 ASP 15 HB2 -0.04 0.03 0.12 -0.04 2.71 2.78 2zhoA1 ASP 15 HB3 -0.16 0.03 0.11 -0.04 2.70 2.64 2zhoA1 HIS 16 H 0.09 0.14 -0.19 -0.55 8.41 7.91 2zhoA1 HIS 16 HA 0.04 0.23 1.14 -0.75 4.63 5.28 2zhoA1 HIS 16 HB2 0.03 -0.02 -0.06 -0.04 3.26 3.18 2zhoA1 HIS 16 HB3 0.04 0.02 -0.11 -0.04 3.20 3.10 2zhoA1 HIS 16 HD2 0.06 -0.08 -0.65 -0.04 6.97 6.25 2zhoA1 HIS 16 HE1 0.04 0.04 -0.11 -0.04 7.75 7.67 2zhoA1 ALA 17 H 0.13 0.77 0.32 -0.55 8.40 9.08 2zhoA1 ALA 17 HA 0.04 0.21 0.87 -0.75 4.34 4.71 2zhoA1 ALA 17 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.32 2zhoA1 GLN 18 H 0.00 0.46 0.15 -0.55 8.47 8.53 2zhoA1 GLN 18 HA -0.04 0.17 0.82 -0.75 4.36 4.55 2zhoA1 GLN 18 HB2 -0.01 -0.05 -0.08 -0.04 2.15 1.97 2zhoA1 GLN 18 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2zhoA1 GLN 18 HG2 -0.10 0.11 -0.39 -0.04 2.40 1.98 2zhoA1 GLN 18 HG3 -0.03 -0.05 -0.29 -0.04 2.39 1.98 2zhoA1 GLN 18 HE21 -0.03 0.04 -0.16 -0.04 6.97 6.79 2zhoA1 GLN 18 HE22 -0.02 -0.02 -0.22 -0.04 7.69 7.39 2zhoA1 ILE 19 H -0.30 0.82 0.36 -0.55 8.25 8.57 2zhoA1 ILE 19 HA -0.18 0.21 1.08 -0.75 4.18 4.53 2zhoA1 ILE 19 HB -0.96 0.05 0.21 -0.04 1.89 1.15 2zhoA1 ILE 19 HG12 -0.13 -0.01 -0.05 -0.04 1.49 1.25 2zhoA1 ILE 19 HG13 -0.13 -0.05 -0.08 -0.04 1.21 0.92 2zhoA1 ILE 19 HG23 -0.31 0.00 -0.14 -0.04 0.93 0.44 2zhoA1 ILE 19 HD13 -0.08 -0.06 -0.19 -0.04 0.88 0.52 2zhoA1 GLY 20 H -0.12 0.58 0.36 -0.55 8.43 8.71 2zhoA1 GLY 20 HA2 -0.10 0.09 0.75 -0.51 4.01 4.24 2zhoA1 GLY 20 HA3 -0.07 -0.03 0.38 -0.51 4.01 3.78 2zhoA1 LEU 21 H -0.02 0.06 0.09 -0.55 8.37 7.95 2zhoA1 LEU 21 HA -0.01 0.22 0.78 -0.75 4.35 4.58 2zhoA1 LEU 21 HB2 0.02 0.16 -0.16 -0.04 1.64 1.62 2zhoA1 LEU 21 HB3 0.05 -0.23 0.30 -0.04 1.64 1.72 2zhoA1 LEU 21 HG 0.06 0.00 -0.05 -0.04 1.64 1.61 2zhoA1 LEU 21 HD13 0.02 0.03 -0.04 -0.04 0.93 0.89 2zhoA1 LEU 21 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.93 2zhoA1 ILE 22 H -0.01 0.18 0.18 -0.55 8.25 8.05 2zhoA1 ILE 22 HA 0.01 0.07 0.62 -0.75 4.18 4.12 2zhoA1 ILE 22 HB -0.00 0.00 0.06 -0.04 1.89 1.91 2zhoA1 ILE 22 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 2zhoA1 ILE 22 HG13 -0.01 -0.04 -0.03 -0.04 1.21 1.09 2zhoA1 ILE 22 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.90 2zhoA1 ILE 22 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 2zhoA1 GLY 23 H 0.01 0.32 0.25 -0.55 8.43 8.47 2zhoA1 GLY 23 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2zhoA1 GLY 23 HA3 0.01 -0.01 0.57 -0.51 4.01 4.06 2zhoA1 ILE 24 H 0.02 0.16 -0.15 -0.55 8.25 7.73 2zhoA1 ILE 24 HA 0.02 0.21 0.16 -0.75 4.18 3.82 2zhoA1 ILE 24 HB 0.03 0.05 -0.03 -0.04 1.89 1.90 2zhoA1 ILE 24 HG12 0.03 0.22 -0.02 -0.04 1.49 1.68 2zhoA1 ILE 24 HG13 0.03 -0.16 -0.44 -0.04 1.21 0.60 2zhoA1 ILE 24 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 2zhoA1 ILE 24 HD13 0.06 -0.05 -0.16 -0.04 0.88 0.69 2zhoA1 PRO 25 HA 0.01 0.10 0.64 -0.51 4.44 4.67 2zhoA1 PRO 25 HB2 0.01 -0.03 0.00 -0.04 2.28 2.23 2zhoA1 PRO 25 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 2zhoA1 PRO 25 HG2 0.02 -0.07 0.12 -0.04 2.03 2.05 2zhoA1 PRO 25 HG3 0.01 0.21 0.18 -0.04 2.03 2.39 2zhoA1 PRO 25 HD2 0.02 0.00 0.17 -0.04 3.68 3.84 2zhoA1 PRO 25 HD3 0.02 0.31 0.12 -0.04 3.65 4.06 2zhoA1 ASP 26 H 0.01 0.48 0.26 -0.55 8.40 8.60 2zhoA1 ASP 26 HA 0.01 0.05 0.64 -0.75 4.63 4.58 2zhoA1 ASP 26 HB2 0.01 0.09 0.07 -0.04 2.71 2.84 2zhoA1 ASP 26 HB3 0.01 0.07 0.24 -0.04 2.70 2.97 2zhoA1 GLN 27 H 0.01 0.41 -0.23 -0.55 8.47 8.12 2zhoA1 GLN 27 HA 0.00 0.17 0.73 -0.75 4.36 4.52 2zhoA1 GLN 27 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 2zhoA1 GLN 27 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2zhoA1 GLN 27 HG2 0.01 -0.14 -0.32 -0.04 2.40 1.91 2zhoA1 GLN 27 HG3 0.01 0.04 -0.04 -0.04 2.39 2.35 2zhoA1 GLN 27 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2zhoA1 GLN 27 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2zhoA1 PRO 28 HA -0.00 0.01 0.62 -0.51 4.44 4.56 2zhoA1 PRO 28 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 2zhoA1 PRO 28 HB3 -0.01 0.00 0.11 -0.04 2.02 2.09 2zhoA1 PRO 28 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2zhoA1 PRO 28 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2zhoA1 PRO 28 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 2zhoA1 PRO 28 HD3 0.00 0.21 0.17 -0.04 3.65 3.99 2zhoA1 GLY 29 H -0.01 0.13 0.15 -0.55 8.43 8.15 2zhoA1 GLY 29 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 2zhoA1 GLY 29 HA3 -0.00 0.14 0.23 -0.51 4.01 3.87 2zhoA1 ILE 30 H 0.01 0.23 -0.39 -0.55 8.25 7.55 2zhoA1 ILE 30 HA 0.03 0.18 0.65 -0.75 4.18 4.28 2zhoA1 ILE 30 HB 0.03 -0.04 0.09 -0.04 1.89 1.92 2zhoA1 ILE 30 HG12 0.02 0.11 -0.13 -0.04 1.49 1.44 2zhoA1 ILE 30 HG13 0.02 0.35 0.16 -0.04 1.21 1.69 2zhoA1 ILE 30 HG23 0.05 0.01 -0.12 -0.04 0.93 0.82 2zhoA1 ILE 30 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 2zhoA1 ALA 31 H 0.02 0.08 -0.01 -0.55 8.40 7.94 2zhoA1 ALA 31 HA 0.12 0.14 0.39 -0.75 4.34 4.24 2zhoA1 ALA 31 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2zhoA1 ALA 32 H 0.00 -0.04 -0.41 -0.55 8.40 7.41 2zhoA1 ALA 32 HA 0.00 0.07 0.33 -0.75 4.34 3.99 2zhoA1 ALA 32 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 2zhoA1 LYS 33 H 0.04 0.37 -0.27 -0.55 8.42 8.00 2zhoA1 LYS 33 HA 0.03 0.02 0.46 -0.75 4.32 4.08 2zhoA1 LYS 33 HB2 0.04 0.14 0.13 -0.04 1.87 2.14 2zhoA1 LYS 33 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2zhoA1 LYS 33 HG2 0.02 -0.06 0.05 -0.04 1.46 1.42 2zhoA1 LYS 33 HG3 0.02 0.25 0.17 -0.04 1.46 1.86 2zhoA1 LYS 33 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 2zhoA1 LYS 33 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2zhoA1 LYS 33 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 2zhoA1 LYS 33 HE3 0.01 0.00 -0.00 -0.04 2.99 2.97 2zhoA1 VAL 34 H 0.08 0.41 -0.18 -0.55 8.24 8.01 2zhoA1 VAL 34 HA 0.03 0.04 0.31 -0.75 4.13 3.75 2zhoA1 VAL 34 HB 0.21 0.08 0.13 -0.04 2.12 2.50 2zhoA1 VAL 34 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.57 2zhoA1 VAL 34 HG23 0.12 0.08 0.01 -0.04 0.95 1.11 2zhoA1 PHE 35 H 0.30 0.59 -0.17 -0.55 8.34 8.51 2zhoA1 PHE 35 HA -0.14 0.08 0.34 -0.75 4.62 4.16 2zhoA1 PHE 35 HB2 -0.07 0.06 0.05 -0.04 3.15 3.15 2zhoA1 PHE 35 HB3 -0.08 -0.02 -0.03 -0.04 3.06 2.89 2zhoA1 PHE 35 HD2 -0.12 0.09 -0.00 -0.04 7.28 7.21 2zhoA1 PHE 35 HE2 -0.14 -0.02 -0.06 -0.04 7.38 7.11 2zhoA1 PHE 35 HZ -0.14 -0.02 -0.10 -0.04 7.32 7.01 2zhoA1 GLN 36 H 0.08 0.48 -0.27 -0.55 8.47 8.21 2zhoA1 GLN 36 HA 0.03 0.04 0.56 -0.75 4.36 4.24 2zhoA1 GLN 36 HB2 0.03 0.07 0.10 -0.04 2.15 2.31 2zhoA1 GLN 36 HB3 0.03 0.05 0.18 -0.04 2.02 2.23 2zhoA1 GLN 36 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 2zhoA1 GLN 36 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.18 2zhoA1 GLN 36 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 2zhoA1 GLN 36 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2zhoA1 ALA 37 H 0.01 0.66 0.03 -0.55 8.40 8.55 2zhoA1 ALA 37 HA -0.00 0.01 0.60 -0.75 4.34 4.19 2zhoA1 ALA 37 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2zhoA1 LEU 38 H -0.06 0.21 -0.47 -0.55 8.37 7.50 2zhoA1 LEU 38 HA -0.08 0.06 0.66 -0.75 4.35 4.24 2zhoA1 LEU 38 HB2 -0.27 0.31 0.13 -0.04 1.64 1.77 2zhoA1 LEU 38 HB3 -0.29 0.03 0.04 -0.04 1.64 1.39 2zhoA1 LEU 38 HG -0.22 0.12 0.13 -0.04 1.64 1.63 2zhoA1 LEU 38 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 2zhoA1 LEU 38 HD23 -0.85 -0.04 -0.11 -0.04 0.89 -0.16 2zhoA1 ALA 39 H -0.03 0.14 -0.66 -0.55 8.40 7.30 2zhoA1 ALA 39 HA -0.05 0.13 0.74 -0.75 4.34 4.40 2zhoA1 ALA 39 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2zhoA1 GLU 40 H -0.02 0.25 0.04 -0.55 8.60 8.33 2zhoA1 GLU 40 HA -0.01 0.01 0.42 -0.75 4.29 3.95 2zhoA1 GLU 40 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 2zhoA1 GLU 40 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 2zhoA1 GLU 40 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 2zhoA1 GLU 40 HG3 0.00 -0.01 0.04 -0.04 2.34 2.32 2zhoA1 ARG 41 H -0.02 0.22 -0.37 -0.55 8.46 7.73 2zhoA1 ARG 41 HA -0.02 0.08 0.52 -0.75 4.34 4.16 2zhoA1 ARG 41 HB2 -0.02 0.08 0.03 -0.04 1.90 1.96 2zhoA1 ARG 41 HB3 -0.03 -0.04 -0.13 -0.04 1.80 1.57 2zhoA1 ARG 41 HG2 0.02 -0.06 0.00 -0.04 1.67 1.60 2zhoA1 ARG 41 HG3 0.01 0.07 0.01 -0.04 1.67 1.71 2zhoA1 ARG 41 HD2 0.03 0.03 0.00 -0.04 3.22 3.23 2zhoA1 ARG 41 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 2zhoA1 GLY 42 H -0.07 0.08 -0.06 -0.55 8.43 7.83 2zhoA1 GLY 42 HA2 -0.08 0.16 0.32 -0.51 4.01 3.90 2zhoA1 GLY 42 HA3 -0.10 -0.07 0.36 -0.51 4.01 3.69 2zhoA1 ILE 43 H -0.13 0.99 0.47 -0.55 8.25 9.03 2zhoA1 ILE 43 HA -0.34 -0.01 0.84 -0.75 4.18 3.91 2zhoA1 ILE 43 HB -0.12 0.10 0.18 -0.04 1.89 2.02 2zhoA1 ILE 43 HG12 -0.10 0.44 -0.14 -0.04 1.49 1.65 2zhoA1 ILE 43 HG13 -0.03 -0.04 -0.09 -0.04 1.21 1.01 2zhoA1 ILE 43 HG23 -0.08 -0.02 -0.06 -0.04 0.93 0.74 2zhoA1 ILE 43 HD13 -0.21 -0.04 -0.36 -0.04 0.88 0.23 2zhoA1 ALA 44 H -0.15 0.07 0.15 -0.55 8.40 7.93 2zhoA1 ALA 44 HA -0.06 0.14 0.60 -0.75 4.34 4.27 2zhoA1 ALA 44 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2zhoA1 VAL 45 H -0.02 0.18 0.17 -0.55 8.24 8.02 2zhoA1 VAL 45 HA 0.06 0.18 0.91 -0.75 4.13 4.52 2zhoA1 VAL 45 HB -0.05 0.11 0.08 -0.04 2.12 2.22 2zhoA1 VAL 45 HG13 -0.54 0.02 -0.08 -0.04 0.97 0.33 2zhoA1 VAL 45 HG23 0.09 -0.04 -0.24 -0.04 0.95 0.71 2zhoA1 ASP 46 H 0.07 0.31 0.13 -0.55 8.40 8.36 2zhoA1 ASP 46 HA 0.02 0.20 0.78 -0.75 4.63 4.87 2zhoA1 ASP 46 HB2 -0.01 -0.00 -0.13 -0.04 2.71 2.53 2zhoA1 ASP 46 HB3 -0.19 -0.04 -0.04 -0.04 2.70 2.39 2zhoA1 MET 47 H 0.04 0.14 0.19 -0.55 8.47 8.29 2zhoA1 MET 47 HA 0.04 0.25 0.91 -0.75 4.52 4.97 2zhoA1 MET 47 HB2 -0.01 -0.11 -0.06 -0.04 2.15 1.94 2zhoA1 MET 47 HB3 0.02 0.06 -0.12 -0.04 2.03 1.95 2zhoA1 MET 47 HG2 0.00 0.10 -0.09 -0.04 2.63 2.60 2zhoA1 MET 47 HG3 -0.05 -0.06 -0.42 -0.04 2.56 1.99 2zhoA1 MET 47 HE3 0.01 0.03 -0.35 -0.04 2.10 1.75 2zhoA1 ILE 48 H 0.06 0.28 0.17 -0.55 8.25 8.20 2zhoA1 ILE 48 HA 0.16 0.25 1.05 -0.75 4.18 4.89 2zhoA1 ILE 48 HB 0.19 0.01 -0.31 -0.04 1.89 1.74 2zhoA1 ILE 48 HG12 0.17 -0.06 -0.09 -0.04 1.49 1.47 2zhoA1 ILE 48 HG13 0.13 0.04 -0.09 -0.04 1.21 1.25 2zhoA1 ILE 48 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2zhoA1 ILE 48 HD13 0.30 0.11 0.05 -0.04 0.88 1.30 2zhoA1 ILE 49 H 0.12 0.69 0.41 -0.55 8.25 8.92 2zhoA1 ILE 49 HA 0.04 0.12 0.86 -0.75 4.18 4.45 2zhoA1 ILE 49 HB 0.03 -0.08 -0.12 -0.04 1.89 1.68 2zhoA1 ILE 49 HG12 0.01 0.08 0.16 -0.04 1.49 1.69 2zhoA1 ILE 49 HG13 0.01 0.06 0.15 -0.04 1.21 1.38 2zhoA1 ILE 49 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2zhoA1 ILE 49 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.87 2zhoA1 GLN 50 H 0.03 0.24 0.24 -0.55 8.47 8.43 2zhoA1 GLN 50 HA 0.05 0.17 1.03 -0.75 4.36 4.85 2zhoA1 GLN 50 HB2 0.02 0.01 -0.00 -0.04 2.15 2.14 2zhoA1 GLN 50 HB3 0.02 -0.07 0.09 -0.04 2.02 2.01 2zhoA1 GLN 50 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 2zhoA1 GLN 50 HG3 0.04 -0.03 -0.23 -0.04 2.39 2.12 2zhoA1 GLN 50 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2zhoA1 GLN 50 HE22 0.01 0.00 -0.08 -0.04 7.69 7.58 2zhoA1 GLY 51 H 0.02 0.05 0.19 -0.55 8.43 8.15 2zhoA1 GLY 51 HA2 0.01 0.07 0.49 -0.51 4.01 4.07 2zhoA1 GLY 51 HA3 0.01 -0.07 0.50 -0.51 4.01 3.94 2zhoA1 VAL 52 H 0.01 0.32 0.24 -0.55 8.24 8.25 2zhoA1 VAL 52 HA 0.00 0.11 0.49 -0.75 4.13 3.98 2zhoA1 VAL 52 HB -0.00 0.04 -0.37 -0.04 2.12 1.75 2zhoA1 VAL 52 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.77 2zhoA1 VAL 52 HG23 -0.00 0.01 0.10 -0.04 0.95 1.02 2zhoA1 PRO 53 HA 0.00 0.05 0.08 -0.51 4.44 4.06 2zhoA1 PRO 53 HB2 0.00 0.11 0.15 -0.04 2.28 2.50 2zhoA1 PRO 53 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 2zhoA1 PRO 53 HG2 0.00 0.05 -0.08 -0.04 2.03 1.96 2zhoA1 PRO 53 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2zhoA1 PRO 53 HD2 0.00 0.10 0.05 -0.04 3.68 3.79 2zhoA1 PRO 53 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2zhoA1 PRO 57 HA 0.00 -0.13 0.26 -0.51 4.44 4.06 2zhoA1 SER 58 H 0.00 0.03 0.10 -0.55 8.46 8.05 2zhoA1 SER 58 HA 0.00 0.18 0.40 -0.75 4.49 4.32 2zhoA1 ARG 59 H 0.00 0.04 0.15 -0.55 8.46 8.11 2zhoA1 ARG 59 HA 0.01 0.12 0.65 -0.75 4.34 4.37 2zhoA1 ARG 59 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 2zhoA1 ARG 59 HB3 0.01 0.21 -0.08 -0.04 1.80 1.90 2zhoA1 ARG 59 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 2zhoA1 ARG 59 HG3 0.00 -0.14 0.08 -0.04 1.67 1.57 2zhoA1 ARG 59 HD2 0.00 -0.05 0.03 -0.04 3.22 3.17 2zhoA1 ARG 59 HD3 0.00 -0.05 0.04 -0.04 3.22 3.18 2zhoA1 GLN 60 H 0.01 0.89 0.28 -0.55 8.47 9.10 2zhoA1 GLN 60 HA 0.01 0.15 0.85 -0.75 4.36 4.62 2zhoA1 GLN 60 HB2 0.01 0.04 -0.09 -0.04 2.15 2.07 2zhoA1 GLN 60 HB3 0.02 0.07 -0.18 -0.04 2.02 1.89 2zhoA1 GLN 60 HG2 0.02 -0.41 0.30 -0.04 2.40 2.26 2zhoA1 GLN 60 HG3 0.01 0.04 0.12 -0.04 2.39 2.52 2zhoA1 GLN 60 HE21 0.02 0.04 0.02 -0.04 6.97 7.02 2zhoA1 GLN 60 HE22 0.01 -0.04 0.11 -0.04 7.69 7.73 2zhoA1 GLN 61 H 0.02 0.20 0.19 -0.55 8.47 8.34 2zhoA1 GLN 61 HA 0.02 0.38 0.81 -0.75 4.36 4.82 2zhoA1 GLN 61 HB2 0.01 -0.01 -0.14 -0.04 2.15 1.97 2zhoA1 GLN 61 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 2zhoA1 GLN 61 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 2zhoA1 GLN 61 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 2zhoA1 GLN 61 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.87 2zhoA1 GLN 61 HE22 -0.00 -0.04 -0.08 -0.04 7.69 7.53 2zhoA1 MET 62 H 0.04 0.43 0.23 -0.55 8.47 8.62 2zhoA1 MET 62 HA 0.05 0.14 0.60 -0.75 4.52 4.55 2zhoA1 MET 62 HB2 0.13 0.22 0.25 -0.04 2.15 2.71 2zhoA1 MET 62 HB3 0.08 -0.09 -0.06 -0.04 2.03 1.92 2zhoA1 MET 62 HG2 0.11 -0.01 -0.05 -0.04 2.63 2.65 2zhoA1 MET 62 HG3 0.19 0.03 -0.21 -0.04 2.56 2.52 2zhoA1 MET 62 HE3 0.09 -0.02 -0.17 -0.04 2.10 1.97 2zhoA1 ALA 63 H 0.08 0.48 0.27 -0.55 8.40 8.69 2zhoA1 ALA 63 HA -0.09 0.38 1.07 -0.75 4.34 4.94 2zhoA1 ALA 63 HB3 -0.03 -0.04 -0.09 -0.04 1.41 1.22 2zhoA1 PHE 64 H -0.45 0.66 0.33 -0.55 8.34 8.33 2zhoA1 PHE 64 HA 0.02 0.11 0.61 -0.75 4.62 4.60 2zhoA1 PHE 64 HB2 -0.00 0.08 0.13 -0.04 3.15 3.32 2zhoA1 PHE 64 HB3 0.05 0.01 0.10 -0.04 3.06 3.17 2zhoA1 PHE 64 HD2 -0.02 0.01 -0.31 -0.04 7.28 6.92 2zhoA1 PHE 64 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.15 2zhoA1 PHE 64 HZ -0.08 0.03 -0.11 -0.04 7.32 7.12 2zhoA1 THR 65 H 0.13 0.35 0.21 -0.55 8.28 8.42 2zhoA1 THR 65 HA 0.05 0.20 0.76 -0.75 4.39 4.64 2zhoA1 THR 65 HB 0.05 0.01 -0.11 -0.04 4.32 4.22 2zhoA1 THR 65 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2zhoA1 VAL 66 H 0.16 0.53 0.35 -0.55 8.24 8.72 2zhoA1 VAL 66 HA 0.23 0.14 0.71 -0.75 4.13 4.46 2zhoA1 VAL 66 HB 0.25 0.08 -0.20 -0.04 2.12 2.21 2zhoA1 VAL 66 HG13 0.11 0.04 -0.15 -0.04 0.97 0.93 2zhoA1 VAL 66 HG23 0.13 0.09 0.05 -0.04 0.95 1.18 2zhoA1 LYS 67 H 0.17 0.25 0.15 -0.55 8.42 8.44 2zhoA1 LYS 67 HA -0.23 0.26 0.84 -0.75 4.32 4.43 2zhoA1 LYS 67 HB2 0.21 0.04 0.20 -0.04 1.87 2.28 2zhoA1 LYS 67 HB3 0.06 -0.09 0.10 -0.04 1.79 1.83 2zhoA1 LYS 67 HG2 -0.18 0.01 0.08 -0.04 1.46 1.32 2zhoA1 LYS 67 HG3 -0.36 -0.04 -0.02 -0.04 1.46 1.00 2zhoA1 LYS 67 HD2 0.10 0.03 -0.00 -0.04 1.69 1.78 2zhoA1 LYS 67 HD3 0.13 0.01 0.05 -0.04 1.68 1.83 2zhoA1 LYS 67 HE2 0.06 0.04 -0.00 -0.04 2.99 3.05 2zhoA1 LYS 67 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 2zhoA1 LYS 68 H -0.08 0.92 0.29 -0.55 8.42 9.00 2zhoA1 LYS 68 HA 0.01 0.02 0.24 -0.75 4.32 3.83 2zhoA1 LYS 68 HB2 -0.05 0.05 0.00 -0.04 1.87 1.84 2zhoA1 LYS 68 HB3 -0.04 0.02 -0.08 -0.04 1.79 1.65 2zhoA1 LYS 68 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 2zhoA1 LYS 68 HG3 0.01 -0.03 -0.26 -0.04 1.46 1.14 2zhoA1 LYS 68 HD2 -0.01 -0.08 -0.23 -0.04 1.69 1.33 2zhoA1 LYS 68 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2zhoA1 LYS 68 HE2 0.00 -0.12 0.01 -0.04 2.99 2.84 2zhoA1 LYS 68 HE3 0.02 0.03 0.07 -0.04 2.99 3.07 2zhoA1 ASP 69 H -0.10 0.13 -0.20 -0.55 8.40 7.70 2zhoA1 ASP 69 HA -0.18 0.09 0.40 -0.75 4.63 4.18 2zhoA1 ASP 69 HB2 -0.62 0.05 -0.04 -0.04 2.71 2.06 2zhoA1 ASP 69 HB3 -0.33 0.04 0.11 -0.04 2.70 2.48 2zhoA1 PHE 70 H 0.04 0.49 -0.32 -0.55 8.34 8.00 2zhoA1 PHE 70 HA -0.00 0.15 0.88 -0.75 4.62 4.90 2zhoA1 PHE 70 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 2zhoA1 PHE 70 HB3 0.01 0.02 0.09 -0.04 3.06 3.13 2zhoA1 PHE 70 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.18 2zhoA1 PHE 70 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2zhoA1 PHE 70 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2zhoA1 ALA 71 H 0.04 0.40 -0.25 -0.55 8.40 8.04 2zhoA1 ALA 71 HA 0.07 0.06 0.25 -0.75 4.34 3.96 2zhoA1 ALA 71 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 2zhoA1 GLN 72 H 0.01 0.19 -0.24 -0.55 8.47 7.88 2zhoA1 GLN 72 HA 0.01 0.09 0.48 -0.75 4.36 4.18 2zhoA1 GLN 72 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2zhoA1 GLN 72 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 2zhoA1 GLN 72 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.38 2zhoA1 GLN 72 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 2zhoA1 GLN 72 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 2zhoA1 GLN 72 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2zhoA1 GLU 73 H 0.06 0.13 -0.13 -0.55 8.60 8.11 2zhoA1 GLU 73 HA 0.05 0.02 0.32 -0.75 4.29 3.93 2zhoA1 GLU 73 HB2 0.18 0.10 0.03 -0.04 2.09 2.37 2zhoA1 GLU 73 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2zhoA1 GLU 73 HG2 0.11 0.03 0.03 -0.04 2.34 2.48 2zhoA1 GLU 73 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 2zhoA1 ALA 74 H 0.09 0.30 -0.65 -0.55 8.40 7.59 2zhoA1 ALA 74 HA 0.07 0.09 0.43 -0.75 4.34 4.19 2zhoA1 ALA 74 HB3 0.11 0.05 0.03 -0.04 1.41 1.57 2zhoA1 LEU 75 H 0.03 0.40 0.03 -0.55 8.37 8.28 2zhoA1 LEU 75 HA 0.03 0.03 0.36 -0.75 4.35 4.02 2zhoA1 LEU 75 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 2zhoA1 LEU 75 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 2zhoA1 LEU 75 HG 0.01 0.20 0.23 -0.04 1.64 2.04 2zhoA1 LEU 75 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2zhoA1 LEU 75 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2zhoA1 GLU 76 H 0.03 0.60 -0.19 -0.55 8.60 8.49 2zhoA1 GLU 76 HA 0.02 -0.01 0.43 -0.75 4.29 3.98 2zhoA1 GLU 76 HB2 0.03 0.15 0.04 -0.04 2.09 2.26 2zhoA1 GLU 76 HB3 0.03 0.08 0.02 -0.04 1.99 2.07 2zhoA1 GLU 76 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.23 2zhoA1 GLU 76 HG3 0.02 0.01 0.00 -0.04 2.34 2.32 2zhoA1 ALA 77 H 0.03 0.60 -0.22 -0.55 8.40 8.27 2zhoA1 ALA 77 HA 0.02 -0.04 0.36 -0.75 4.34 3.93 2zhoA1 ALA 77 HB3 0.02 0.05 0.16 -0.04 1.41 1.59 2zhoA1 LEU 78 H 0.04 0.31 -0.35 -0.55 8.37 7.82 2zhoA1 LEU 78 HA 0.04 0.07 0.57 -0.75 4.35 4.28 2zhoA1 LEU 78 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 2zhoA1 LEU 78 HB3 0.06 -0.10 0.02 -0.04 1.64 1.58 2zhoA1 LEU 78 HG 0.11 0.18 -0.10 -0.04 1.64 1.80 2zhoA1 LEU 78 HD13 0.30 -0.03 -0.10 -0.04 0.93 1.05 2zhoA1 LEU 78 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 2zhoA1 GLU 79 H 0.02 0.47 -0.23 -0.55 8.60 8.31 2zhoA1 GLU 79 HA 0.02 -0.04 0.32 -0.75 4.29 3.82 2zhoA1 GLU 79 HB2 0.01 0.13 0.18 -0.04 2.09 2.37 2zhoA1 GLU 79 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 2zhoA1 GLU 79 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 2zhoA1 GLU 79 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 2zhoA1 PRO 80 HA 0.01 0.08 0.48 -0.51 4.44 4.50 2zhoA1 PRO 80 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 2zhoA1 PRO 80 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2zhoA1 PRO 80 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2zhoA1 PRO 80 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 2zhoA1 PRO 80 HD2 0.02 0.31 -0.20 -0.04 3.68 3.76 2zhoA1 PRO 80 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 2zhoA1 VAL 81 H 0.02 0.24 -0.38 -0.55 8.24 7.58 2zhoA1 VAL 81 HA 0.02 0.00 0.29 -0.75 4.13 3.69 2zhoA1 VAL 81 HB 0.03 0.18 0.14 -0.04 2.12 2.44 2zhoA1 VAL 81 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 2zhoA1 VAL 81 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2zhoA1 LEU 82 H 0.03 0.52 -0.02 -0.55 8.37 8.35 2zhoA1 LEU 82 HA 0.02 0.09 0.49 -0.75 4.35 4.20 2zhoA1 LEU 82 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2zhoA1 LEU 82 HB3 0.02 0.29 -0.06 -0.04 1.64 1.85 2zhoA1 LEU 82 HG 0.02 -0.15 -0.26 -0.04 1.64 1.21 2zhoA1 LEU 82 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 2zhoA1 LEU 82 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2zhoA1 ALA 83 H 0.02 0.41 -0.40 -0.55 8.40 7.87 2zhoA1 ALA 83 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2zhoA1 ALA 83 HB3 0.01 -0.03 0.16 -0.04 1.41 1.52 2zhoA1 GLU 84 H 0.01 0.12 -0.76 -0.55 8.60 7.42 2zhoA1 GLU 84 HA 0.01 0.07 0.70 -0.75 4.29 4.31 2zhoA1 GLU 84 HB2 0.01 0.07 -0.07 -0.04 2.09 2.05 2zhoA1 GLU 84 HB3 0.01 0.14 0.08 -0.04 1.99 2.18 2zhoA1 GLU 84 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 2zhoA1 GLU 84 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2zhoA1 ILE 85 H 0.02 0.31 0.21 -0.55 8.25 8.24 2zhoA1 ILE 85 HA 0.01 0.11 0.68 -0.75 4.18 4.23 2zhoA1 ILE 85 HB 0.02 -0.07 0.17 -0.04 1.89 1.97 2zhoA1 ILE 85 HG12 0.02 0.33 0.19 -0.04 1.49 1.99 2zhoA1 ILE 85 HG13 0.02 0.31 0.04 -0.04 1.21 1.54 2zhoA1 ILE 85 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 2zhoA1 ILE 85 HD13 0.03 -0.06 -0.02 -0.04 0.88 0.79 2zhoA1 GLY 86 H 0.01 0.18 0.03 -0.55 8.43 8.11 2zhoA1 GLY 86 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2zhoA1 GLY 86 HA3 0.01 0.15 0.84 -0.51 4.01 4.50 2zhoA1 GLY 87 H 0.01 0.00 0.09 -0.55 8.43 7.99 2zhoA1 GLY 87 HA2 0.01 -0.07 0.41 -0.51 4.01 3.85 2zhoA1 GLY 87 HA3 0.01 0.05 0.18 -0.51 4.01 3.74 2zhoA1 GLU 88 H 0.01 0.67 0.32 -0.55 8.60 9.05 2zhoA1 GLU 88 HA 0.01 0.17 0.61 -0.75 4.29 4.32 2zhoA1 GLU 88 HB2 -0.00 -0.09 0.13 -0.04 2.09 2.09 2zhoA1 GLU 88 HB3 0.00 0.10 0.05 -0.04 1.99 2.10 2zhoA1 GLU 88 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 2zhoA1 GLU 88 HG3 0.00 -0.08 -0.31 -0.04 2.34 1.91 2zhoA1 ALA 89 H -0.00 0.21 0.17 -0.55 8.40 8.23 2zhoA1 ALA 89 HA -0.02 0.14 0.95 -0.75 4.34 4.66 2zhoA1 ALA 89 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2zhoA1 ILE 90 H -0.05 0.34 0.16 -0.55 8.25 8.15 2zhoA1 ILE 90 HA -0.03 0.18 0.93 -0.75 4.18 4.50 2zhoA1 ILE 90 HB -0.03 0.07 -0.03 -0.04 1.89 1.86 2zhoA1 ILE 90 HG12 -0.03 0.03 -0.03 -0.04 1.49 1.42 2zhoA1 ILE 90 HG13 -0.05 -0.08 0.15 -0.04 1.21 1.19 2zhoA1 ILE 90 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.69 2zhoA1 ILE 90 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 2zhoA1 LEU 91 H -0.03 0.19 0.16 -0.55 8.37 8.15 2zhoA1 LEU 91 HA -0.06 0.21 0.94 -0.75 4.35 4.68 2zhoA1 LEU 91 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 2zhoA1 LEU 91 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.70 2zhoA1 LEU 91 HG -0.02 -0.04 -0.26 -0.04 1.64 1.28 2zhoA1 LEU 91 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.69 2zhoA1 LEU 91 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2zhoA1 ARG 92 H -0.04 0.69 0.18 -0.55 8.46 8.74 2zhoA1 ARG 92 HA -0.01 0.18 0.70 -0.75 4.34 4.45 2zhoA1 ARG 92 HB2 -0.00 -0.07 0.03 -0.04 1.90 1.81 2zhoA1 ARG 92 HB3 -0.01 0.08 0.04 -0.04 1.80 1.86 2zhoA1 ARG 92 HG2 -0.04 0.27 0.12 -0.04 1.67 1.98 2zhoA1 ARG 92 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.58 2zhoA1 ARG 92 HD2 -0.02 0.01 -0.17 -0.04 3.22 2.99 2zhoA1 ARG 92 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.04 2zhoA1 PRO 93 HA 0.01 0.05 0.65 -0.51 4.44 4.65 2zhoA1 PRO 93 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 2zhoA1 PRO 93 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2zhoA1 PRO 93 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 2zhoA1 PRO 93 HG3 -0.01 0.06 0.00 -0.04 2.03 2.05 2zhoA1 PRO 93 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 2zhoA1 PRO 93 HD3 -0.01 0.24 -0.06 -0.04 3.65 3.78 2zhoA1 ASP 94 H 0.01 0.13 -0.14 -0.55 8.40 7.86 2zhoA1 ASP 94 HA 0.02 0.17 0.53 -0.75 4.63 4.59 2zhoA1 ASP 94 HB2 0.02 0.03 0.20 -0.04 2.71 2.91 2zhoA1 ASP 94 HB3 0.02 -0.08 0.21 -0.04 2.70 2.82 2zhoA1 ILE 95 H 0.03 0.79 -0.01 -0.55 8.25 8.51 2zhoA1 ILE 95 HA 0.04 -0.06 1.19 -0.75 4.18 4.61 2zhoA1 ILE 95 HB 0.02 0.15 0.04 -0.04 1.89 2.07 2zhoA1 ILE 95 HG12 0.02 -0.09 -0.11 -0.04 1.49 1.27 2zhoA1 ILE 95 HG13 0.05 0.12 0.00 -0.04 1.21 1.34 2zhoA1 ILE 95 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.64 2zhoA1 ILE 95 HD13 0.04 -0.03 -0.54 -0.04 0.88 0.31 2zhoA1 ALA 96 H 0.05 0.62 0.21 -0.55 8.40 8.73 2zhoA1 ALA 96 HA 0.05 0.28 0.99 -0.75 4.34 4.92 2zhoA1 ALA 96 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.38 2zhoA1 LYS 97 H 0.06 0.60 0.31 -0.55 8.42 8.84 2zhoA1 LYS 97 HA 0.03 0.41 1.01 -0.75 4.32 5.02 2zhoA1 LYS 97 HB2 0.03 -0.03 -0.03 -0.04 1.87 1.80 2zhoA1 LYS 97 HB3 0.06 -0.15 0.22 -0.04 1.79 1.88 2zhoA1 LYS 97 HG2 0.02 -0.00 -0.25 -0.04 1.46 1.19 2zhoA1 LYS 97 HG3 -0.00 0.10 -0.16 -0.04 1.46 1.35 2zhoA1 LYS 97 HD2 -0.13 -0.03 -0.14 -0.04 1.69 1.35 2zhoA1 LYS 97 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.49 2zhoA1 LYS 97 HE2 -0.00 -0.02 -0.16 -0.04 2.99 2.77 2zhoA1 LYS 97 HE3 -0.03 0.04 -0.18 -0.04 2.99 2.77 2zhoA1 VAL 98 H 0.05 0.26 0.01 -0.55 8.24 8.01 2zhoA1 VAL 98 HA 0.05 0.26 0.91 -0.75 4.13 4.59 2zhoA1 VAL 98 HB 0.06 -0.03 0.08 -0.04 2.12 2.20 2zhoA1 VAL 98 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 2zhoA1 VAL 98 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.91 2zhoA1 SER 99 H 0.05 0.27 0.38 -0.55 8.46 8.61 2zhoA1 SER 99 HA 0.04 0.33 1.05 -0.75 4.49 5.16 2zhoA1 SER 99 HB2 0.02 -0.08 -0.08 -0.04 3.95 3.78 2zhoA1 SER 99 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.85 2zhoA1 ILE 100 H -0.01 0.33 0.30 -0.55 8.25 8.32 2zhoA1 ILE 100 HA -0.04 0.24 0.81 -0.75 4.18 4.44 2zhoA1 ILE 100 HB -0.25 0.03 0.05 -0.04 1.89 1.68 2zhoA1 ILE 100 HG12 -0.02 0.07 -0.02 -0.04 1.49 1.49 2zhoA1 ILE 100 HG13 -0.08 -0.17 0.15 -0.04 1.21 1.07 2zhoA1 ILE 100 HG23 -0.02 0.04 0.00 -0.04 0.93 0.91 2zhoA1 ILE 100 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 2zhoA1 VAL 101 H -0.07 0.36 0.10 -0.55 8.24 8.08 2zhoA1 VAL 101 HA -0.05 0.31 1.00 -0.75 4.13 4.63 2zhoA1 VAL 101 HB -0.03 0.07 0.16 -0.04 2.12 2.28 2zhoA1 VAL 101 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2zhoA1 VAL 101 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.70 2zhoA1 GLY 102 H -0.04 0.38 0.27 -0.55 8.43 8.49 2zhoA1 GLY 102 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 2zhoA1 GLY 102 HA3 -0.08 0.29 0.76 -0.51 4.01 4.48 2zhoA1 VAL 103 H -0.05 0.43 0.20 -0.55 8.24 8.28 2zhoA1 VAL 103 HA -0.03 0.08 1.03 -0.75 4.13 4.46 2zhoA1 VAL 103 HB -0.02 -0.00 -0.04 -0.04 2.12 2.02 2zhoA1 VAL 103 HG13 -0.02 0.02 0.12 -0.04 0.97 1.05 2zhoA1 VAL 103 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.85 2zhoA1 GLY 104 H -0.02 0.11 0.11 -0.55 8.43 8.08 2zhoA1 GLY 104 HA2 -0.02 -0.08 0.31 -0.51 4.01 3.72 2zhoA1 GLY 104 HA3 -0.02 0.14 0.39 -0.51 4.01 4.02 2zhoA1 LEU 105 H -0.03 0.65 0.16 -0.55 8.37 8.60 2zhoA1 LEU 105 HA -0.05 0.12 0.20 -0.75 4.35 3.87 2zhoA1 LEU 105 HB2 -0.05 0.22 -0.12 -0.04 1.64 1.66 2zhoA1 LEU 105 HB3 -0.05 0.03 -0.21 -0.04 1.64 1.36 2zhoA1 LEU 105 HG -0.13 -0.02 -0.22 -0.04 1.64 1.23 2zhoA1 LEU 105 HD13 -0.09 0.03 -0.53 -0.04 0.93 0.29 2zhoA1 LEU 105 HD23 -0.10 -0.03 -0.43 -0.04 0.89 0.29 2zhoA1 ALA 106 H -0.02 0.13 0.02 -0.55 8.40 7.98 2zhoA1 ALA 106 HA -0.01 0.11 0.30 -0.75 4.34 3.99 2zhoA1 ALA 106 HB3 0.00 0.02 -0.15 -0.04 1.41 1.24 2zhoA1 SER 107 H -0.01 -0.01 -0.59 -0.55 8.46 7.30 2zhoA1 SER 107 HA -0.00 0.15 0.57 -0.75 4.49 4.46 2zhoA1 SER 107 HB2 -0.01 -0.12 -0.05 -0.04 3.95 3.74 2zhoA1 SER 107 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2zhoA1 THR 108 H -0.01 0.36 -0.50 -0.55 8.28 7.57 2zhoA1 THR 108 HA 0.00 0.17 0.74 -0.75 4.39 4.55 2zhoA1 THR 108 HB -0.00 -0.06 0.22 -0.04 4.32 4.44 2zhoA1 THR 108 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 2zhoA1 PRO 109 HA 0.00 0.11 0.28 -0.51 4.44 4.32 2zhoA1 PRO 109 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 2zhoA1 PRO 109 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 2zhoA1 PRO 109 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 2zhoA1 PRO 109 HG3 0.01 0.08 0.02 -0.04 2.03 2.09 2zhoA1 PRO 109 HD2 0.00 0.08 0.09 -0.04 3.68 3.81 2zhoA1 PRO 109 HD3 0.00 0.32 -0.38 -0.04 3.65 3.56 2zhoA1 GLU 110 H 0.01 0.13 -0.18 -0.55 8.60 8.01 2zhoA1 GLU 110 HA 0.00 0.03 0.39 -0.75 4.29 3.96 2zhoA1 GLU 110 HB2 0.01 0.01 0.07 -0.04 2.09 2.13 2zhoA1 GLU 110 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2zhoA1 GLU 110 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2zhoA1 GLU 110 HG3 0.02 0.02 -0.25 -0.04 2.34 2.10 2zhoA1 VAL 111 H 0.01 0.57 -0.31 -0.55 8.24 7.96 2zhoA1 VAL 111 HA 0.16 0.00 0.38 -0.75 4.13 3.92 2zhoA1 VAL 111 HB -0.02 0.41 0.22 -0.04 2.12 2.69 2zhoA1 VAL 111 HG13 -0.06 -0.05 -0.15 -0.04 0.97 0.67 2zhoA1 VAL 111 HG23 0.03 -0.03 0.03 -0.04 0.95 0.93 2zhoA1 PRO 112 HA -0.43 -0.01 0.38 -0.51 4.44 3.88 2zhoA1 PRO 112 HB2 -0.42 0.02 -0.09 -0.04 2.28 1.76 2zhoA1 PRO 112 HB3 -0.29 -0.02 0.02 -0.04 2.02 1.69 2zhoA1 PRO 112 HG2 -0.06 0.16 0.07 -0.04 2.03 2.17 2zhoA1 PRO 112 HG3 -0.04 0.02 0.01 -0.04 2.03 1.97 2zhoA1 PRO 112 HD2 -0.04 0.27 0.05 -0.04 3.68 3.93 2zhoA1 PRO 112 HD3 -0.07 0.15 0.04 -0.04 3.65 3.74 2zhoA1 ALA 113 H -0.08 0.39 -0.39 -0.55 8.40 7.76 2zhoA1 ALA 113 HA 0.03 -0.01 0.46 -0.75 4.34 4.07 2zhoA1 ALA 113 HB3 0.01 0.05 0.05 -0.04 1.41 1.47 2zhoA1 LYS 114 H -0.04 0.58 -0.09 -0.55 8.42 8.32 2zhoA1 LYS 114 HA -0.09 0.03 0.61 -0.75 4.32 4.11 2zhoA1 MET 115 H 0.00 0.53 0.05 -0.55 8.47 8.51 2zhoA1 MET 115 HA 0.02 0.03 0.37 -0.75 4.52 4.18 2zhoA1 MET 115 HB2 0.26 0.01 0.06 -0.04 2.15 2.45 2zhoA1 MET 115 HB3 -0.30 0.04 0.11 -0.04 2.03 1.84 2zhoA1 MET 115 HG2 0.12 -0.04 -0.22 -0.04 2.63 2.46 2zhoA1 MET 115 HG3 0.18 -0.00 -0.04 -0.04 2.56 2.67 2zhoA1 MET 115 HE3 0.11 -0.00 -0.14 -0.04 2.10 2.03 2zhoA1 PHE 116 H -0.21 0.69 -0.17 -0.55 8.34 8.10 2zhoA1 PHE 116 HA 0.01 -0.02 0.30 -0.75 4.62 4.16 2zhoA1 PHE 116 HB2 0.01 0.06 0.08 -0.04 3.15 3.26 2zhoA1 PHE 116 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.96 2zhoA1 PHE 116 HD2 0.02 -0.03 -0.13 -0.04 7.28 7.10 2zhoA1 PHE 116 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 2zhoA1 PHE 116 HZ 0.02 -0.06 -0.12 -0.04 7.32 7.12 2zhoA1 GLN 117 H 0.09 0.43 -0.17 -0.55 8.47 8.27 2zhoA1 GLN 117 HA 0.04 -0.02 0.47 -0.75 4.36 4.09 2zhoA1 GLN 117 HB2 0.02 0.08 0.20 -0.04 2.15 2.40 2zhoA1 GLN 117 HB3 -0.03 0.13 0.25 -0.04 2.02 2.33 2zhoA1 GLN 117 HG2 -0.01 -0.03 -0.17 -0.04 2.40 2.14 2zhoA1 GLN 117 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.32 2zhoA1 GLN 117 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2zhoA1 GLN 117 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2zhoA1 ALA 118 H -0.04 0.71 -0.06 -0.55 8.40 8.47 2zhoA1 ALA 118 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 2zhoA1 ALA 118 HB3 -0.07 0.05 0.03 -0.04 1.41 1.37 2zhoA1 VAL 119 H 0.06 0.69 -0.02 -0.55 8.24 8.42 2zhoA1 VAL 119 HA 0.03 -0.07 0.30 -0.75 4.13 3.64 2zhoA1 VAL 119 HB 0.11 0.12 0.10 -0.04 2.12 2.40 2zhoA1 VAL 119 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2zhoA1 VAL 119 HG23 0.11 0.04 -0.00 -0.04 0.95 1.06 2zhoA1 ALA 120 H 0.03 0.53 -0.33 -0.55 8.40 8.09 2zhoA1 ALA 120 HA -0.04 0.13 0.55 -0.75 4.34 4.23 2zhoA1 ALA 120 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2zhoA1 SER 121 H 0.00 0.64 0.04 -0.55 8.46 8.60 2zhoA1 SER 121 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2zhoA1 SER 121 HB2 -0.01 0.17 0.16 -0.04 3.95 4.23 2zhoA1 SER 121 HB3 -0.00 -0.09 0.07 -0.04 3.93 3.87 2zhoA1 THR 122 H 0.01 0.32 -0.47 -0.55 8.28 7.60 2zhoA1 THR 122 HA 0.06 0.08 0.56 -0.75 4.39 4.34 2zhoA1 THR 122 HB 0.13 -0.13 -0.01 -0.04 4.32 4.26 2zhoA1 THR 122 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 2zhoA1 GLY 123 H 0.01 0.72 -0.32 -0.55 8.43 8.29 2zhoA1 GLY 123 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2zhoA1 GLY 123 HA3 0.08 0.00 0.53 -0.51 4.01 4.12 2zhoA1 ALA 124 H -0.13 0.30 -0.09 -0.55 8.40 7.94 2zhoA1 ALA 124 HA -0.73 0.09 0.91 -0.75 4.34 3.85 2zhoA1 ALA 124 HB3 -0.32 0.03 -0.03 -0.04 1.41 1.05 2zhoA1 ASN 125 H -0.25 0.14 0.11 -0.55 8.53 7.98 2zhoA1 ASN 125 HA -0.10 0.08 0.61 -0.75 4.76 4.59 2zhoA1 ASN 125 HB2 -0.08 0.07 -0.05 -0.04 2.88 2.78 2zhoA1 ASN 125 HB3 -0.09 0.02 0.05 -0.04 2.79 2.73 2zhoA1 ASN 125 HD21 -0.06 -0.05 0.00 -0.04 7.03 6.88 2zhoA1 ASN 125 HD22 -0.06 0.08 -0.13 -0.04 7.74 7.58 2zhoA1 ILE 126 H -0.09 0.00 0.12 -0.55 8.25 7.73 2zhoA1 ILE 126 HA -0.07 0.03 0.53 -0.75 4.18 3.92 2zhoA1 ILE 126 HB -0.23 -0.00 -0.02 -0.04 1.89 1.59 2zhoA1 ILE 126 HG12 -0.16 -0.01 0.10 -0.04 1.49 1.38 2zhoA1 ILE 126 HG13 -0.29 -0.01 0.02 -0.04 1.21 0.88 2zhoA1 ILE 126 HG23 -0.07 0.01 0.01 -0.04 0.93 0.83 2zhoA1 ILE 126 HD13 -0.07 0.03 0.12 -0.04 0.88 0.91 2zhoA1 GLU 127 H -0.06 0.67 0.48 -0.55 8.60 9.15 2zhoA1 GLU 127 HA -0.05 0.08 0.43 -0.75 4.29 3.99 2zhoA1 GLU 127 HB2 -0.04 0.07 0.05 -0.04 2.09 2.13 2zhoA1 GLU 127 HB3 -0.03 0.00 -0.09 -0.04 1.99 1.83 2zhoA1 GLU 127 HG2 -0.02 -0.05 -0.18 -0.04 2.34 2.04 2zhoA1 GLU 127 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.24 2zhoA1 MET 128 H -0.04 0.18 0.28 -0.55 8.47 8.34 2zhoA1 MET 128 HA -0.04 0.18 0.43 -0.75 4.52 4.34 2zhoA1 MET 128 HB2 -0.01 -0.11 -0.07 -0.04 2.15 1.91 2zhoA1 MET 128 HB3 -0.00 0.03 -0.10 -0.04 2.03 1.91 2zhoA1 MET 128 HG2 0.00 0.04 -0.03 -0.04 2.63 2.60 2zhoA1 MET 128 HG3 -0.01 0.19 -0.18 -0.04 2.56 2.52 2zhoA1 MET 128 HE3 0.04 -0.03 -0.38 -0.04 2.10 1.69 2zhoA1 ILE 129 H -0.02 0.27 0.13 -0.55 8.25 8.08 2zhoA1 ILE 129 HA 0.03 0.32 0.80 -0.75 4.18 4.57 2zhoA1 ILE 129 HB -0.03 -0.01 0.01 -0.04 1.89 1.82 2zhoA1 ILE 129 HG12 -0.31 0.04 -0.09 -0.04 1.49 1.08 2zhoA1 ILE 129 HG13 -0.18 -0.12 -0.74 -0.04 1.21 0.14 2zhoA1 ILE 129 HG23 0.21 -0.02 -0.19 -0.04 0.93 0.89 2zhoA1 ILE 129 HD13 -0.50 0.01 -0.11 -0.04 0.88 0.23 2zhoA1 ALA 130 H 0.07 0.59 0.24 -0.55 8.40 8.75 2zhoA1 ALA 130 HA 0.04 0.14 0.66 -0.75 4.34 4.43 2zhoA1 ALA 130 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2zhoA1 THR 131 H 0.05 0.24 0.04 -0.55 8.28 8.05 2zhoA1 THR 131 HA 0.05 0.18 1.06 -0.75 4.39 4.93 2zhoA1 THR 131 HB 0.11 0.01 -0.02 -0.04 4.32 4.37 2zhoA1 THR 131 HG23 0.07 0.00 0.06 -0.04 1.22 1.30 2zhoA1 SER 132 H 0.01 0.68 0.28 -0.55 8.46 8.88 2zhoA1 SER 132 HA 0.01 0.22 0.86 -0.75 4.49 4.83 2zhoA1 SER 132 HB2 0.00 -0.05 0.22 -0.04 3.95 4.08 2zhoA1 SER 132 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 2zhoA1 GLU 133 H -0.00 0.20 0.18 -0.55 8.60 8.44 2zhoA1 GLU 133 HA -0.01 -0.10 0.57 -0.75 4.29 3.99 2zhoA1 GLU 133 HB2 -0.01 0.06 0.17 -0.04 2.09 2.28 2zhoA1 GLU 133 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.98 2zhoA1 GLU 133 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 2zhoA1 GLU 133 HG3 -0.01 0.10 0.05 -0.04 2.34 2.44 2zhoA1 VAL 134 H -0.01 0.05 -0.01 -0.55 8.24 7.72 2zhoA1 VAL 134 HA -0.03 0.40 0.86 -0.75 4.13 4.61 2zhoA1 VAL 134 HB -0.02 0.03 0.23 -0.04 2.12 2.32 2zhoA1 VAL 134 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 2zhoA1 VAL 134 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.89 2zhoA1 ARG 135 H -0.01 0.09 -0.29 -0.55 8.46 7.70 2zhoA1 ARG 135 HA -0.02 0.34 0.76 -0.75 4.34 4.66 2zhoA1 ARG 135 HB2 -0.00 -0.04 -0.30 -0.04 1.90 1.52 2zhoA1 ARG 135 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 2zhoA1 ARG 135 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.50 2zhoA1 ARG 135 HG3 -0.00 0.06 -0.02 -0.04 1.67 1.67 2zhoA1 ARG 135 HD2 0.01 -0.00 -0.11 -0.04 3.22 3.08 2zhoA1 ARG 135 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.08 2zhoA1 ILE 136 H -0.02 0.48 0.24 -0.55 8.25 8.40 2zhoA1 ILE 136 HA 0.03 0.31 0.96 -0.75 4.18 4.73 2zhoA1 ILE 136 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 2zhoA1 ILE 136 HG12 0.00 -0.01 0.04 -0.04 1.49 1.49 2zhoA1 ILE 136 HG13 -0.03 -0.06 -0.44 -0.04 1.21 0.64 2zhoA1 ILE 136 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2zhoA1 ILE 136 HD13 -0.09 -0.02 -0.24 -0.04 0.88 0.50 2zhoA1 SER 137 H 0.07 0.63 0.28 -0.55 8.46 8.90 2zhoA1 SER 137 HA 0.06 0.28 1.15 -0.75 4.49 5.22 2zhoA1 SER 137 HB2 0.03 -0.07 -0.02 -0.04 3.95 3.85 2zhoA1 SER 137 HB3 0.03 0.07 -0.15 -0.04 3.93 3.83 2zhoA1 VAL 138 H 0.09 0.58 0.32 -0.55 8.24 8.68 2zhoA1 VAL 138 HA 0.05 0.33 1.03 -0.75 4.13 4.78 2zhoA1 VAL 138 HB 0.02 0.02 0.11 -0.04 2.12 2.23 2zhoA1 VAL 138 HG13 0.25 0.00 -0.06 -0.04 0.97 1.11 2zhoA1 VAL 138 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 2zhoA1 ILE 139 H -0.00 0.32 0.28 -0.55 8.25 8.30 2zhoA1 ILE 139 HA 0.02 0.36 0.90 -0.75 4.18 4.71 2zhoA1 ILE 139 HB -0.01 -0.10 0.03 -0.04 1.89 1.78 2zhoA1 ILE 139 HG12 0.00 -0.03 -0.33 -0.04 1.49 1.10 2zhoA1 ILE 139 HG13 -0.00 -0.04 -0.19 -0.04 1.21 0.94 2zhoA1 ILE 139 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 2zhoA1 ILE 139 HD13 -0.00 0.04 -0.16 -0.04 0.88 0.71 2zhoA1 ILE 140 H 0.02 0.58 0.27 -0.55 8.25 8.57 2zhoA1 ILE 140 HA -0.03 0.26 0.70 -0.75 4.18 4.36 2zhoA1 ILE 140 HB -0.05 0.06 0.06 -0.04 1.89 1.92 2zhoA1 ILE 140 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.34 2zhoA1 ILE 140 HG13 0.07 -0.05 -0.42 -0.04 1.21 0.78 2zhoA1 ILE 140 HG23 -0.02 0.02 -0.28 -0.04 0.93 0.60 2zhoA1 ILE 140 HD13 0.09 -0.00 -0.25 -0.04 0.88 0.68 2zhoA1 PRO 141 HA 0.05 0.20 0.88 -0.51 4.44 5.07 2zhoA1 PRO 141 HB2 0.18 -0.07 0.09 -0.04 2.28 2.44 2zhoA1 PRO 141 HB3 0.07 0.08 0.17 -0.04 2.02 2.30 2zhoA1 PRO 141 HG2 0.13 -0.02 0.15 -0.04 2.03 2.25 2zhoA1 PRO 141 HG3 -0.00 0.10 0.13 -0.04 2.03 2.22 2zhoA1 PRO 141 HD2 -0.11 0.12 0.23 -0.04 3.68 3.89 2zhoA1 PRO 141 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 2zhoA1 ALA 142 H 0.06 1.01 0.25 -0.55 8.40 9.17 2zhoA1 ALA 142 HA 0.06 -0.01 0.15 -0.75 4.34 3.80 2zhoA1 ALA 142 HB3 0.03 0.02 -0.17 -0.04 1.41 1.25 2zhoA1 GLU 143 H 0.07 0.13 -0.31 -0.55 8.60 7.95 2zhoA1 GLU 143 HA -0.05 0.04 0.40 -0.75 4.29 3.92 2zhoA1 GLU 143 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 2zhoA1 GLU 143 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 2zhoA1 GLU 143 HG2 -0.26 -0.00 0.07 -0.04 2.34 2.12 2zhoA1 GLU 143 HG3 -0.11 -0.01 0.05 -0.04 2.34 2.23 2zhoA1 TYR 144 H 0.25 0.60 -0.37 -0.55 8.29 8.22 2zhoA1 TYR 144 HA 0.00 0.15 0.67 -0.75 4.56 4.62 2zhoA1 TYR 144 HB2 0.01 0.08 -0.01 -0.04 3.06 3.10 2zhoA1 TYR 144 HB3 0.00 -0.05 0.07 -0.04 2.98 2.97 2zhoA1 TYR 144 HD2 0.00 0.05 -0.05 -0.04 7.15 7.11 2zhoA1 TYR 144 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.84 2zhoA1 ALA 145 H 0.07 0.72 -0.23 -0.55 8.40 8.42 2zhoA1 ALA 145 HA 0.07 -0.02 0.30 -0.75 4.34 3.93 2zhoA1 ALA 145 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2zhoA1 GLU 146 H 0.02 0.18 -0.14 -0.55 8.60 8.11 2zhoA1 GLU 146 HA 0.02 0.06 0.29 -0.75 4.29 3.90 2zhoA1 GLU 146 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 2zhoA1 GLU 146 HB3 0.00 0.04 0.03 -0.04 1.99 2.03 2zhoA1 GLU 146 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2zhoA1 GLU 146 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2zhoA1 ALA 147 H 0.02 0.13 -0.09 -0.55 8.40 7.91 2zhoA1 ALA 147 HA 0.01 0.04 0.37 -0.75 4.34 4.00 2zhoA1 ALA 147 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2zhoA1 ALA 148 H 0.07 0.60 -0.20 -0.55 8.40 8.33 2zhoA1 ALA 148 HA 0.03 0.06 0.43 -0.75 4.34 4.11 2zhoA1 ALA 148 HB3 0.06 0.01 0.04 -0.04 1.41 1.49 2zhoA1 LEU 149 H 0.03 0.55 0.04 -0.55 8.37 8.44 2zhoA1 LEU 149 HA 0.01 -0.01 0.49 -0.75 4.35 4.08 2zhoA1 LEU 149 HB2 0.04 -0.04 0.11 -0.04 1.64 1.71 2zhoA1 LEU 149 HB3 0.02 0.13 0.17 -0.04 1.64 1.92 2zhoA1 LEU 149 HG 0.03 0.06 -0.34 -0.04 1.64 1.35 2zhoA1 LEU 149 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.96 2zhoA1 LEU 149 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2zhoA1 ARG 150 H -0.05 0.66 -0.20 -0.55 8.46 8.31 2zhoA1 ARG 150 HA -0.35 -0.01 0.46 -0.75 4.34 3.67 2zhoA1 ALA 151 H -0.07 0.51 -0.14 -0.55 8.40 8.15 2zhoA1 ALA 151 HA -0.07 0.00 0.29 -0.75 4.34 3.81 2zhoA1 ALA 151 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 2zhoA1 VAL 152 H -0.07 0.41 -0.25 -0.55 8.24 7.78 2zhoA1 VAL 152 HA -0.01 0.02 0.38 -0.75 4.13 3.77 2zhoA1 VAL 152 HB 0.07 0.05 0.17 -0.04 2.12 2.37 2zhoA1 VAL 152 HG13 0.29 -0.01 -0.07 -0.04 0.97 1.14 2zhoA1 VAL 152 HG23 0.06 0.09 -0.00 -0.04 0.95 1.06 2zhoA1 HIS 153 H -0.13 0.40 -0.01 -0.55 8.41 8.12 2zhoA1 HIS 153 HA 0.19 0.05 0.53 -0.75 4.63 4.64 2zhoA1 HIS 153 HB2 0.08 0.01 0.10 -0.04 3.26 3.41 2zhoA1 HIS 153 HB3 0.08 -0.08 0.08 -0.04 3.20 3.23 2zhoA1 HIS 153 HD2 0.04 -0.08 0.00 -0.04 6.97 6.89 2zhoA1 HIS 153 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 2zhoA1 GLN 154 H -0.09 0.27 -0.45 -0.55 8.47 7.65 2zhoA1 GLN 154 HA 0.10 0.00 0.48 -0.75 4.36 4.19 2zhoA1 GLN 154 HB2 -0.04 0.10 0.07 -0.04 2.15 2.25 2zhoA1 GLN 154 HB3 -0.05 0.18 0.05 -0.04 2.02 2.16 2zhoA1 GLN 154 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.35 2zhoA1 GLN 154 HG3 0.02 -0.06 0.02 -0.04 2.39 2.33 2zhoA1 GLN 154 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2zhoA1 GLN 154 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2zhoA1 ALA 155 H -0.08 0.33 -0.36 -0.55 8.40 7.75 2zhoA1 ALA 155 HA -0.14 0.05 0.56 -0.75 4.34 4.05 2zhoA1 ALA 155 HB3 -0.44 -0.00 0.09 -0.04 1.41 1.02 2zhoA1 PHE 156 H -0.21 0.29 0.10 -0.55 8.34 7.98 2zhoA1 PHE 156 HA 0.01 0.01 0.63 -0.75 4.62 4.51 2zhoA1 PHE 156 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 2zhoA1 PHE 156 HB3 0.01 -0.02 0.11 -0.04 3.06 3.11 2zhoA1 PHE 156 HD2 0.00 0.04 0.02 -0.04 7.28 7.30 2zhoA1 PHE 156 HE2 -0.04 -0.02 0.02 -0.04 7.38 7.31 2zhoA1 PHE 156 HZ -0.08 -0.06 0.01 -0.04 7.32 7.14 2zhoA1 GLU 157 H 0.13 0.10 0.10 -0.55 8.60 8.38 2zhoA1 GLU 157 HA 0.06 -0.03 0.20 -0.75 4.29 3.76 2zhoA1 GLU 157 HB2 0.08 -0.07 -0.07 -0.04 2.09 1.99 2zhoA1 GLU 157 HB3 0.08 0.37 0.43 -0.04 1.99 2.82 2zhoA1 GLU 157 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2zhoA1 GLU 157 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36