============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 19 1.000 2.710 -8.287 -11.682 -99.200 -91.000 TRP 22 1.040 -6.990 -8.551 -5.871 -99.200 -91.000 TRP6 22 1.020 -6.578 -6.442 -4.939 -99.200 -91.000 HIS 34 0.900 -16.794 3.843 4.217 -99.200 -91.000 TYR 44 0.840 -15.601 -3.870 -5.519 -99.200 -91.000 TYR 63 0.840 -0.823 -11.154 4.303 -99.200 -91.000 PHE 66 1.000 2.889 -15.149 -3.933 -99.200 -91.000 HIS 73 0.900 11.900 0.974 -9.584 -99.200 -91.000 PHE 75 1.000 6.607 5.141 -1.222 -99.200 -91.000 PHE 90 1.000 5.505 1.487 2.428 -99.200 -91.000 PHE 91 1.000 8.761 -6.565 8.670 -99.200 -91.000 HIS 96 0.900 -0.964 -10.518 11.884 -99.200 -91.000 PHE 99 1.000 3.702 1.110 17.013 -99.200 -91.000 PHE 105 1.000 10.847 -9.427 14.349 -99.200 -91.000 TYR 127 0.840 14.558 -0.920 -5.765 -99.200 -91.000 PHE 130 1.000 12.336 -5.658 1.563 -99.200 -91.000 PHE 139 1.000 2.141 0.857 11.704 -99.200 -91.000 TYR 158 0.840 3.308 2.629 -9.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoyA16 SER 1 HA 0.02 -0.08 0.20 -0.75 4.49 3.88 1xoyA16 SER 1 HB2 0.02 0.02 -0.09 -0.04 3.95 3.86 1xoyA16 SER 1 HB3 0.03 -0.01 0.03 -0.04 3.93 3.94 1xoyA16 SER 2 H 0.02 0.11 0.08 -0.55 8.46 8.12 1xoyA16 SER 2 HA 0.05 0.23 0.97 -0.75 4.49 5.00 1xoyA16 SER 2 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 1xoyA16 SER 2 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 1xoyA16 ALA 3 H 0.08 0.31 0.12 -0.55 8.40 8.37 1xoyA16 ALA 3 HA -0.03 0.11 0.97 -0.75 4.34 4.64 1xoyA16 ALA 3 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1xoyA16 GLU 4 H -0.03 0.15 0.11 -0.55 8.60 8.28 1xoyA16 GLU 4 HA -0.03 0.21 0.80 -0.75 4.29 4.52 1xoyA16 GLU 4 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 1xoyA16 GLU 4 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.93 1xoyA16 GLU 4 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1xoyA16 GLU 4 HG3 -0.03 -0.01 -0.20 -0.04 2.34 2.06 1xoyA16 SER 5 H -0.03 0.19 0.07 -0.55 8.46 8.15 1xoyA16 SER 5 HA -0.02 0.13 0.64 -0.75 4.49 4.49 1xoyA16 SER 5 HB2 -0.01 0.16 -0.26 -0.04 3.95 3.80 1xoyA16 SER 5 HB3 0.01 -0.08 -0.07 -0.04 3.93 3.74 1xoyA16 ALA 6 H -0.01 0.20 0.07 -0.55 8.40 8.10 1xoyA16 ALA 6 HA -0.00 0.12 0.88 -0.75 4.34 4.58 1xoyA16 ALA 6 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1xoyA16 SER 7 H 0.01 0.26 0.17 -0.55 8.46 8.35 1xoyA16 SER 7 HA 0.02 0.20 0.72 -0.75 4.49 4.67 1xoyA16 SER 7 HB2 0.03 0.03 -0.44 -0.04 3.95 3.53 1xoyA16 SER 7 HB3 0.05 -0.00 -0.20 -0.04 3.93 3.74 1xoyA16 GLN 8 H 0.04 0.18 0.06 -0.55 8.47 8.20 1xoyA16 GLN 8 HA -0.00 0.09 0.76 -0.75 4.36 4.46 1xoyA16 GLN 8 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1xoyA16 GLN 8 HB3 0.02 0.02 0.19 -0.04 2.02 2.21 1xoyA16 GLN 8 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.35 1xoyA16 GLN 8 HG3 -0.04 0.03 -0.26 -0.04 2.39 2.08 1xoyA16 GLN 8 HE21 -0.04 0.15 -0.35 -0.04 6.97 6.69 1xoyA16 GLN 8 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 1xoyA16 ILE 9 H -0.01 0.26 0.21 -0.55 8.25 8.16 1xoyA16 ILE 9 HA -0.03 0.22 0.90 -0.75 4.18 4.52 1xoyA16 ILE 9 HB -0.01 -0.03 0.13 -0.04 1.89 1.94 1xoyA16 ILE 9 HG12 0.02 0.14 -0.10 -0.04 1.49 1.50 1xoyA16 ILE 9 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 1xoyA16 ILE 9 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.90 1xoyA16 ILE 9 HD13 0.10 -0.03 -0.14 -0.04 0.88 0.77 1xoyA16 PRO 10 HA -0.11 0.05 0.62 -0.51 4.44 4.48 1xoyA16 PRO 10 HB2 -0.19 0.05 -0.07 -0.04 2.28 2.03 1xoyA16 PRO 10 HB3 -0.21 0.07 0.05 -0.04 2.02 1.89 1xoyA16 PRO 10 HG2 -0.56 -0.03 -0.01 -0.04 2.03 1.39 1xoyA16 PRO 10 HG3 -0.88 0.10 0.02 -0.04 2.03 1.23 1xoyA16 PRO 10 HD2 -0.31 0.28 0.22 -0.04 3.68 3.82 1xoyA16 PRO 10 HD3 -0.48 0.22 0.27 -0.04 3.65 3.62 1xoyA16 LYS 11 H -0.07 0.12 0.16 -0.55 8.42 8.08 1xoyA16 LYS 11 HA -0.05 -0.01 0.35 -0.75 4.32 3.86 1xoyA16 LYS 11 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1xoyA16 LYS 11 HB3 -0.03 0.02 0.15 -0.04 1.79 1.88 1xoyA16 LYS 11 HG2 -0.05 -0.04 0.16 -0.04 1.46 1.49 1xoyA16 LYS 11 HG3 -0.04 0.03 0.11 -0.04 1.46 1.53 1xoyA16 LYS 11 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1xoyA16 LYS 11 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 1xoyA16 LYS 11 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1xoyA16 LYS 11 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1xoyA16 GLY 12 H -0.06 0.12 0.17 -0.55 8.43 8.12 1xoyA16 GLY 12 HA2 -0.08 -0.04 0.32 -0.51 4.01 3.70 1xoyA16 GLY 12 HA3 -0.10 0.23 0.85 -0.51 4.01 4.47 1xoyA16 GLN 13 H -0.11 0.63 -0.02 -0.55 8.47 8.43 1xoyA16 GLN 13 HA -0.09 0.15 0.84 -0.75 4.36 4.50 1xoyA16 GLN 13 HB2 0.02 -0.02 -0.19 -0.04 2.15 1.93 1xoyA16 GLN 13 HB3 -0.34 0.04 -0.29 -0.04 2.02 1.39 1xoyA16 GLN 13 HG2 -0.18 0.01 -0.17 -0.04 2.40 2.02 1xoyA16 GLN 13 HG3 0.12 -0.07 -0.24 -0.04 2.39 2.16 1xoyA16 GLN 13 HE21 -0.16 0.31 -0.29 -0.04 6.97 6.79 1xoyA16 GLN 13 HE22 -0.10 0.24 -0.45 -0.04 7.69 7.34 1xoyA16 VAL 14 H 0.07 0.69 0.33 -0.55 8.24 8.78 1xoyA16 VAL 14 HA 0.10 0.18 0.87 -0.75 4.13 4.53 1xoyA16 VAL 14 HB 0.11 -0.00 -0.01 -0.04 2.12 2.17 1xoyA16 VAL 14 HG13 0.30 0.02 -0.07 -0.04 0.97 1.18 1xoyA16 VAL 14 HG23 0.11 0.04 0.01 -0.04 0.95 1.07 1xoyA16 ASP 15 H 0.18 0.15 0.18 -0.55 8.40 8.35 1xoyA16 ASP 15 HA 0.19 0.24 0.69 -0.75 4.63 4.99 1xoyA16 ASP 15 HB2 0.34 0.12 0.07 -0.04 2.71 3.19 1xoyA16 ASP 15 HB3 0.10 -0.04 0.10 -0.04 2.70 2.83 1xoyA16 LEU 16 H -0.03 0.89 0.43 -0.55 8.37 9.11 1xoyA16 LEU 16 HA 0.31 0.08 0.33 -0.75 4.35 4.31 1xoyA16 LEU 16 HB2 -0.04 -0.03 0.21 -0.04 1.64 1.74 1xoyA16 LEU 16 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 1xoyA16 LEU 16 HG -0.03 -0.02 -0.10 -0.04 1.64 1.45 1xoyA16 LEU 16 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1xoyA16 LEU 16 HD23 0.05 -0.01 -0.32 -0.04 0.89 0.57 1xoyA16 LEU 17 H 0.04 0.05 -0.48 -0.55 8.37 7.43 1xoyA16 LEU 17 HA 0.23 0.10 0.28 -0.75 4.35 4.20 1xoyA16 LEU 17 HB2 0.08 -0.03 0.04 -0.04 1.64 1.68 1xoyA16 LEU 17 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 1xoyA16 LEU 17 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 1xoyA16 LEU 17 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.84 1xoyA16 LEU 17 HD23 0.28 -0.06 0.13 -0.04 0.89 1.20 1xoyA16 ASP 18 H -0.07 0.24 -0.38 -0.55 8.40 7.64 1xoyA16 ASP 18 HA -0.05 0.23 0.44 -0.75 4.63 4.49 1xoyA16 ASP 18 HB2 -0.22 -0.06 0.11 -0.04 2.71 2.49 1xoyA16 ASP 18 HB3 -0.76 0.06 0.06 -0.04 2.70 2.02 1xoyA16 PHE 19 H -0.00 0.39 -0.35 -0.55 8.34 7.83 1xoyA16 PHE 19 HA 0.04 0.17 0.61 -0.75 4.62 4.68 1xoyA16 PHE 19 HB2 0.00 0.03 0.14 -0.04 3.15 3.29 1xoyA16 PHE 19 HB3 0.04 0.01 0.26 -0.04 3.06 3.33 1xoyA16 PHE 19 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 1xoyA16 PHE 19 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.20 1xoyA16 PHE 19 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.18 1xoyA16 ILE 20 H 0.04 0.36 -0.37 -0.55 8.25 7.73 1xoyA16 ILE 20 HA -0.22 0.13 1.09 -0.75 4.18 4.44 1xoyA16 ILE 20 HB -0.75 0.06 0.01 -0.04 1.89 1.17 1xoyA16 ILE 20 HG12 -0.07 0.30 -0.21 -0.04 1.49 1.47 1xoyA16 ILE 20 HG13 -0.36 -0.07 -0.13 -0.04 1.21 0.61 1xoyA16 ILE 20 HG23 -1.23 0.03 -0.12 -0.04 0.93 -0.44 1xoyA16 ILE 20 HD13 -0.13 0.03 -0.23 -0.04 0.88 0.50 1xoyA16 ASP 21 H -0.37 0.53 -0.04 -0.55 8.40 7.98 1xoyA16 ASP 21 HA -0.16 0.21 0.92 -0.75 4.63 4.86 1xoyA16 ASP 21 HB2 -0.21 0.24 -0.08 -0.04 2.71 2.63 1xoyA16 ASP 21 HB3 -0.22 -0.04 -0.12 -0.04 2.70 2.28 1xoyA16 TRP 22 H 0.14 0.27 0.13 -0.55 7.97 7.97 1xoyA16 TRP 22 HA -0.01 0.19 0.62 -0.75 4.62 4.67 1xoyA16 TRP 22 HB2 0.00 0.05 0.06 -0.04 3.23 3.30 1xoyA16 TRP 22 HB3 -0.00 -0.02 0.13 -0.04 3.23 3.29 1xoyA16 TRP 22 HD1 -0.00 0.06 0.04 -0.04 7.22 7.27 1xoyA16 TRP 22 HE1 -0.01 0.18 0.05 -0.04 10.20 10.38 1xoyA16 TRP 22 HE3 -0.01 -0.05 -0.04 -0.04 7.59 7.45 1xoyA16 TRP 22 HZ2 -0.01 0.15 0.05 -0.04 7.44 7.60 1xoyA16 TRP 22 HZ3 -0.01 -0.09 -0.17 -0.04 7.13 6.83 1xoyA16 TRP 22 HH2 -0.01 0.12 -0.22 -0.04 7.19 7.05 1xoyA16 SER 23 H 0.05 0.02 -0.17 -0.55 8.46 7.81 1xoyA16 SER 23 HA 0.09 0.23 0.83 -0.75 4.49 4.89 1xoyA16 SER 23 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1xoyA16 SER 23 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 1xoyA16 GLY 24 H -0.01 -0.03 -0.10 -0.55 8.43 7.75 1xoyA16 GLY 24 HA2 0.06 0.17 0.46 -0.51 4.01 4.19 1xoyA16 GLY 24 HA3 0.06 -0.02 0.25 -0.51 4.01 3.78 1xoyA16 VAL 25 H 0.02 -0.04 -0.46 -0.55 8.24 7.22 1xoyA16 VAL 25 HA 0.02 0.16 0.50 -0.75 4.13 4.06 1xoyA16 VAL 25 HB 0.06 -0.02 0.02 -0.04 2.12 2.13 1xoyA16 VAL 25 HG13 -0.12 0.00 0.12 -0.04 0.97 0.94 1xoyA16 VAL 25 HG23 0.14 -0.01 -0.15 -0.04 0.95 0.89 1xoyA16 GLU 26 H 0.18 0.58 0.38 -0.55 8.60 9.19 1xoyA16 GLU 26 HA 0.09 0.14 0.71 -0.75 4.29 4.47 1xoyA16 GLU 26 HB2 0.07 0.18 -0.08 -0.04 2.09 2.23 1xoyA16 GLU 26 HB3 0.20 -0.09 0.07 -0.04 1.99 2.13 1xoyA16 GLU 26 HG2 0.07 -0.10 -0.28 -0.04 2.34 1.99 1xoyA16 GLU 26 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1xoyA16 CYS 27 H 0.07 0.29 0.14 -0.55 8.50 8.45 1xoyA16 CYS 27 HA 0.10 0.19 1.14 -0.75 4.58 5.26 1xoyA16 CYS 27 HB2 0.07 -0.02 -0.02 -0.04 2.97 2.96 1xoyA16 CYS 27 HB3 0.08 0.04 -0.11 -0.04 2.97 2.94 1xoyA16 LEU 28 H 0.10 0.79 0.36 -0.55 8.37 9.07 1xoyA16 LEU 28 HA 0.07 0.15 0.91 -0.75 4.35 4.72 1xoyA16 LEU 28 HB2 0.10 -0.02 0.24 -0.04 1.64 1.92 1xoyA16 LEU 28 HB3 0.08 0.02 0.04 -0.04 1.64 1.73 1xoyA16 LEU 28 HG 0.11 -0.05 -0.04 -0.04 1.64 1.62 1xoyA16 LEU 28 HD13 0.12 0.03 -0.07 -0.04 0.93 0.97 1xoyA16 LEU 28 HD23 0.18 -0.02 -0.22 -0.04 0.89 0.79 1xoyA16 ASN 29 H 0.05 0.21 0.08 -0.55 8.53 8.32 1xoyA16 ASN 29 HA 0.04 0.04 0.35 -0.75 4.76 4.44 1xoyA16 ASN 29 HB2 0.04 0.03 0.01 -0.04 2.88 2.92 1xoyA16 ASN 29 HB3 0.05 0.18 0.37 -0.04 2.79 3.34 1xoyA16 ASN 29 HD21 0.02 0.18 -0.03 -0.04 7.03 7.17 1xoyA16 ASN 29 HD22 0.02 -0.33 0.03 -0.04 7.74 7.42 1xoyA16 GLN 30 H 0.05 0.54 -0.66 -0.55 8.47 7.86 1xoyA16 GLN 30 HA 0.05 -0.00 0.18 -0.75 4.36 3.84 1xoyA16 GLN 30 HB2 0.05 -0.01 -0.21 -0.04 2.15 1.94 1xoyA16 GLN 30 HB3 0.04 0.31 0.29 -0.04 2.02 2.62 1xoyA16 GLN 30 HG2 0.05 0.14 -0.28 -0.04 2.40 2.26 1xoyA16 GLN 30 HG3 0.05 -0.12 -0.09 -0.04 2.39 2.19 1xoyA16 GLN 30 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 1xoyA16 GLN 30 HE22 0.03 0.08 0.06 -0.04 7.69 7.82 1xoyA16 SER 31 H 0.05 0.74 -0.11 -0.55 8.46 8.59 1xoyA16 SER 31 HA 0.05 -0.12 0.41 -0.75 4.49 4.07 1xoyA16 SER 31 HB2 0.12 -0.09 0.14 -0.04 3.95 4.09 1xoyA16 SER 31 HB3 0.05 0.05 -0.11 -0.04 3.93 3.88 1xoyA16 SER 32 H 0.04 -0.04 0.19 -0.55 8.46 8.12 1xoyA16 SER 32 HA 0.03 0.14 0.41 -0.75 4.49 4.32 1xoyA16 SER 32 HB2 0.03 -0.04 0.20 -0.04 3.95 4.09 1xoyA16 SER 32 HB3 0.03 -0.05 0.15 -0.04 3.93 4.02 1xoyA16 SER 33 H 0.07 -0.09 -0.20 -0.55 8.46 7.69 1xoyA16 SER 33 HA -0.03 0.20 0.80 -0.75 4.49 4.70 1xoyA16 SER 33 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1xoyA16 SER 33 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 1xoyA16 HIS 34 H 0.16 -0.17 -0.02 -0.55 8.41 7.83 1xoyA16 HIS 34 HA 0.00 0.11 0.42 -0.75 4.63 4.41 1xoyA16 HIS 34 HB2 0.01 -0.16 0.19 -0.04 3.26 3.25 1xoyA16 HIS 34 HB3 0.00 0.11 0.21 -0.04 3.20 3.48 1xoyA16 HIS 34 HD2 0.01 -0.16 0.23 -0.04 6.97 7.00 1xoyA16 HIS 34 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1xoyA16 SER 35 H 0.09 0.09 0.13 -0.55 8.46 8.22 1xoyA16 SER 35 HA 0.02 0.26 0.88 -0.75 4.49 4.90 1xoyA16 SER 35 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 1xoyA16 SER 35 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1xoyA16 LEU 36 H 0.02 0.20 0.08 -0.55 8.37 8.12 1xoyA16 LEU 36 HA 0.04 0.06 0.28 -0.75 4.35 3.98 1xoyA16 LEU 36 HB2 0.05 0.00 0.05 -0.04 1.64 1.70 1xoyA16 LEU 36 HB3 0.05 0.07 0.09 -0.04 1.64 1.81 1xoyA16 LEU 36 HG 0.09 0.01 -0.15 -0.04 1.64 1.54 1xoyA16 LEU 36 HD13 0.16 0.00 -0.29 -0.04 0.93 0.76 1xoyA16 LEU 36 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1xoyA16 PRO 37 HA 0.00 0.05 0.29 -0.51 4.44 4.27 1xoyA16 PRO 37 HB2 -0.57 0.06 -0.06 -0.04 2.28 1.67 1xoyA16 PRO 37 HB3 -0.22 0.07 0.09 -0.04 2.02 1.92 1xoyA16 PRO 37 HG2 -0.15 0.10 0.03 -0.04 2.03 1.97 1xoyA16 PRO 37 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 1xoyA16 PRO 37 HD2 -0.13 0.09 -0.07 -0.04 3.68 3.53 1xoyA16 PRO 37 HD3 -0.01 0.09 0.14 -0.04 3.65 3.83 1xoyA16 ASN 38 H -0.13 0.18 -0.81 -0.55 8.53 7.23 1xoyA16 ASN 38 HA -0.10 0.03 0.15 -0.75 4.76 4.09 1xoyA16 ASN 38 HB2 0.01 0.29 -0.14 -0.04 2.88 2.99 1xoyA16 ASN 38 HB3 0.04 -0.03 -0.23 -0.04 2.79 2.54 1xoyA16 ASN 38 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 1xoyA16 ASN 38 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 1xoyA16 ALA 39 H 0.00 0.33 -0.37 -0.55 8.40 7.82 1xoyA16 ALA 39 HA 0.03 0.20 0.78 -0.75 4.34 4.60 1xoyA16 ALA 39 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 1xoyA16 LEU 40 H 0.02 0.17 -0.20 -0.55 8.37 7.81 1xoyA16 LEU 40 HA 0.12 0.15 1.11 -0.75 4.35 4.98 1xoyA16 LEU 40 HB2 0.15 0.03 -0.09 -0.04 1.64 1.68 1xoyA16 LEU 40 HB3 0.27 -0.06 0.01 -0.04 1.64 1.83 1xoyA16 LEU 40 HG 0.57 0.02 -0.13 -0.04 1.64 2.07 1xoyA16 LEU 40 HD13 0.12 -0.02 0.09 -0.04 0.93 1.08 1xoyA16 LEU 40 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1xoyA16 LYS 41 H -0.09 0.31 0.19 -0.55 8.42 8.28 1xoyA16 LYS 41 HA -0.18 0.19 0.99 -0.75 4.32 4.57 1xoyA16 LYS 41 HB2 -0.72 0.12 -0.01 -0.04 1.87 1.22 1xoyA16 LYS 41 HB3 -2.10 0.00 0.02 -0.04 1.79 -0.32 1xoyA16 LYS 41 HG2 -0.46 -0.10 0.14 -0.04 1.46 1.00 1xoyA16 LYS 41 HG3 -0.11 -0.07 0.01 -0.04 1.46 1.25 1xoyA16 LYS 41 HD2 -0.10 -0.05 -0.04 -0.04 1.69 1.46 1xoyA16 LYS 41 HD3 -0.22 0.07 -0.09 -0.04 1.68 1.40 1xoyA16 LYS 41 HE2 -1.76 0.06 -0.02 -0.04 2.99 1.24 1xoyA16 LYS 41 HE3 -0.71 -0.04 0.00 -0.04 2.99 2.20 1xoyA16 GLN 42 H -0.08 0.16 0.10 -0.55 8.47 8.11 1xoyA16 GLN 42 HA -0.02 0.06 0.46 -0.75 4.36 4.10 1xoyA16 GLN 42 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1xoyA16 GLN 42 HB3 -0.04 0.05 0.13 -0.04 2.02 2.11 1xoyA16 GLN 42 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.38 1xoyA16 GLN 42 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1xoyA16 GLN 42 HE21 -0.03 -0.08 0.06 -0.04 6.97 6.87 1xoyA16 GLN 42 HE22 -0.05 -0.00 -0.07 -0.04 7.69 7.53 1xoyA16 GLY 43 H -0.02 0.22 0.05 -0.55 8.43 8.13 1xoyA16 GLY 43 HA2 -0.10 0.03 0.32 -0.51 4.01 3.74 1xoyA16 GLY 43 HA3 -0.14 0.15 0.66 -0.51 4.01 4.17 1xoyA16 TYR 44 H 0.17 0.23 -0.05 -0.55 8.29 8.09 1xoyA16 TYR 44 HA -0.04 0.09 0.63 -0.75 4.56 4.48 1xoyA16 TYR 44 HB2 -0.06 0.12 0.06 -0.04 3.06 3.14 1xoyA16 TYR 44 HB3 -0.03 -0.04 0.04 -0.04 2.98 2.91 1xoyA16 TYR 44 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 1xoyA16 TYR 44 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.67 1xoyA16 ARG 45 H 0.09 0.14 0.03 -0.55 8.46 8.17 1xoyA16 ARG 45 HA 0.04 0.21 0.41 -0.75 4.34 4.25 1xoyA16 ARG 45 HB2 0.02 0.13 -0.18 -0.04 1.90 1.83 1xoyA16 ARG 45 HB3 0.01 -0.25 0.11 -0.04 1.80 1.62 1xoyA16 ARG 45 HG2 0.02 -0.10 -0.26 -0.04 1.67 1.30 1xoyA16 ARG 45 HG3 0.02 0.42 0.02 -0.04 1.67 2.09 1xoyA16 ARG 45 HD2 0.02 -0.03 -0.20 -0.04 3.22 2.97 1xoyA16 ARG 45 HD3 0.02 -0.02 -0.24 -0.04 3.22 2.94 1xoyA16 GLU 46 H 0.03 0.31 0.13 -0.55 8.60 8.52 1xoyA16 GLU 46 HA 0.01 -0.01 0.49 -0.75 4.29 4.03 1xoyA16 GLU 46 HB2 0.01 0.21 -0.09 -0.04 2.09 2.17 1xoyA16 GLU 46 HB3 0.02 -0.03 0.19 -0.04 1.99 2.13 1xoyA16 GLU 46 HG2 0.01 -0.09 -0.12 -0.04 2.34 2.10 1xoyA16 GLU 46 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 1xoyA16 ASP 47 H 0.01 0.13 0.07 -0.55 8.40 8.06 1xoyA16 ASP 47 HA -0.01 0.04 0.35 -0.75 4.63 4.26 1xoyA16 ASP 47 HB2 -0.00 0.07 -0.00 -0.04 2.71 2.73 1xoyA16 ASP 47 HB3 0.00 -0.01 0.12 -0.04 2.70 2.76 1xoyA16 GLU 48 H -0.01 0.18 -0.05 -0.55 8.60 8.18 1xoyA16 GLU 48 HA 0.00 0.01 0.30 -0.75 4.29 3.85 1xoyA16 GLU 48 HB2 0.01 0.24 0.11 -0.04 2.09 2.40 1xoyA16 GLU 48 HB3 0.01 -0.07 -0.03 -0.04 1.99 1.86 1xoyA16 GLU 48 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 1xoyA16 GLU 48 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1xoyA16 GLY 49 H 0.03 0.27 0.13 -0.55 8.43 8.31 1xoyA16 GLY 49 HA2 0.07 0.21 0.92 -0.51 4.01 4.70 1xoyA16 GLY 49 HA3 0.06 0.02 0.36 -0.51 4.01 3.94 1xoyA16 LEU 50 H 0.06 0.18 0.19 -0.55 8.37 8.26 1xoyA16 LEU 50 HA 0.24 0.22 1.23 -0.75 4.35 5.28 1xoyA16 LEU 50 HB2 0.12 -0.04 0.05 -0.04 1.64 1.73 1xoyA16 LEU 50 HB3 0.12 -0.00 0.03 -0.04 1.64 1.74 1xoyA16 LEU 50 HG 0.08 -0.02 0.17 -0.04 1.64 1.82 1xoyA16 LEU 50 HD13 0.11 0.05 -0.00 -0.04 0.93 1.04 1xoyA16 LEU 50 HD23 0.13 -0.01 0.04 -0.04 0.89 1.01 1xoyA16 ASN 51 H -0.02 0.35 0.17 -0.55 8.53 8.49 1xoyA16 ASN 51 HA -0.01 0.18 0.22 -0.75 4.76 4.39 1xoyA16 ASN 51 HB2 -0.06 0.12 -0.02 -0.04 2.88 2.88 1xoyA16 ASN 51 HB3 -0.04 0.02 -0.20 -0.04 2.79 2.53 1xoyA16 ASN 51 HD21 -0.16 0.06 -0.63 -0.04 7.03 6.27 1xoyA16 ASN 51 HD22 -0.26 0.01 -0.29 -0.04 7.74 7.16 1xoyA16 LEU 52 H -0.02 0.30 0.07 -0.55 8.37 8.17 1xoyA16 LEU 52 HA 0.00 0.12 0.68 -0.75 4.35 4.39 1xoyA16 LEU 52 HB2 0.02 0.00 0.00 -0.04 1.64 1.62 1xoyA16 LEU 52 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 1xoyA16 LEU 52 HG 0.03 0.14 -0.17 -0.04 1.64 1.60 1xoyA16 LEU 52 HD13 0.04 -0.03 -0.32 -0.04 0.93 0.58 1xoyA16 LEU 52 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1xoyA16 GLU 53 H -0.04 0.18 0.09 -0.55 8.60 8.28 1xoyA16 GLU 53 HA -0.04 0.64 1.06 -0.75 4.29 5.19 1xoyA16 GLU 53 HB2 -0.06 -0.01 -0.26 -0.04 2.09 1.72 1xoyA16 GLU 53 HB3 -0.13 0.01 -0.26 -0.04 1.99 1.56 1xoyA16 GLU 53 HG2 -0.48 0.09 -0.04 -0.04 2.34 1.87 1xoyA16 GLU 53 HG3 -0.01 -0.15 0.09 -0.04 2.34 2.22 1xoyA16 SER 54 H -0.01 0.59 0.12 -0.55 8.46 8.63 1xoyA16 SER 54 HA 0.02 -0.04 0.59 -0.75 4.49 4.31 1xoyA16 SER 54 HB2 0.01 0.46 0.15 -0.04 3.95 4.53 1xoyA16 SER 54 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 1xoyA16 ASP 55 H 0.03 0.28 0.35 -0.55 8.40 8.51 1xoyA16 ASP 55 HA 0.01 0.15 0.44 -0.75 4.63 4.48 1xoyA16 ASP 55 HB2 0.03 0.07 0.03 -0.04 2.71 2.79 1xoyA16 ASP 55 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1xoyA16 ALA 56 H 0.02 -0.11 0.07 -0.55 8.40 7.84 1xoyA16 ALA 56 HA 0.01 0.13 0.51 -0.75 4.34 4.24 1xoyA16 ALA 56 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1xoyA16 ASP 57 H 0.01 0.07 -0.29 -0.55 8.40 7.64 1xoyA16 ASP 57 HA -0.01 0.19 0.35 -0.75 4.63 4.41 1xoyA16 ASP 57 HB2 0.00 0.21 -0.06 -0.04 2.71 2.82 1xoyA16 ASP 57 HB3 0.00 -0.02 -0.09 -0.04 2.70 2.56 1xoyA16 GLU 58 H -0.02 0.12 0.11 -0.55 8.60 8.26 1xoyA16 GLU 58 HA -0.03 0.06 0.15 -0.75 4.29 3.72 1xoyA16 GLU 58 HB2 -0.03 -0.14 -0.19 -0.04 2.09 1.69 1xoyA16 GLU 58 HB3 -0.05 0.07 0.05 -0.04 1.99 2.02 1xoyA16 GLU 58 HG2 -0.07 0.17 -0.18 -0.04 2.34 2.22 1xoyA16 GLU 58 HG3 -0.04 -0.01 -0.23 -0.04 2.34 2.01 1xoyA16 GLN 59 H -0.03 -0.02 -0.29 -0.55 8.47 7.58 1xoyA16 GLN 59 HA -0.13 0.32 0.76 -0.75 4.36 4.55 1xoyA16 GLN 59 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 1xoyA16 GLN 59 HB3 0.09 -0.02 0.02 -0.04 2.02 2.06 1xoyA16 GLN 59 HG2 -0.07 -0.09 0.05 -0.04 2.40 2.25 1xoyA16 GLN 59 HG3 -0.09 -0.03 0.03 -0.04 2.39 2.26 1xoyA16 GLN 59 HE21 -0.12 -0.09 0.02 -0.04 6.97 6.74 1xoyA16 GLN 59 HE22 -0.17 0.01 0.05 -0.04 7.69 7.54 1xoyA16 LEU 60 H -0.11 0.65 0.37 -0.55 8.37 8.73 1xoyA16 LEU 60 HA 0.06 0.23 1.08 -0.75 4.35 4.96 1xoyA16 LEU 60 HB2 -0.00 0.05 -0.21 -0.04 1.64 1.44 1xoyA16 LEU 60 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.60 1xoyA16 LEU 60 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 1xoyA16 LEU 60 HD13 0.05 0.04 0.07 -0.04 0.93 1.04 1xoyA16 LEU 60 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1xoyA16 LEU 61 H 0.11 0.38 0.28 -0.55 8.37 8.59 1xoyA16 LEU 61 HA 0.23 0.40 1.21 -0.75 4.35 5.43 1xoyA16 LEU 61 HB2 0.25 -0.04 -0.09 -0.04 1.64 1.72 1xoyA16 LEU 61 HB3 0.13 -0.09 0.15 -0.04 1.64 1.79 1xoyA16 LEU 61 HG 0.01 -0.16 -0.07 -0.04 1.64 1.38 1xoyA16 LEU 61 HD13 0.11 0.01 -0.29 -0.04 0.93 0.72 1xoyA16 LEU 61 HD23 0.15 0.14 -0.00 -0.04 0.89 1.14 1xoyA16 ILE 62 H 0.15 0.76 0.41 -0.55 8.25 9.02 1xoyA16 ILE 62 HA 0.12 0.16 1.22 -0.75 4.18 4.93 1xoyA16 ILE 62 HB 0.08 -0.05 0.08 -0.04 1.89 1.96 1xoyA16 ILE 62 HG12 0.07 0.03 -0.07 -0.04 1.49 1.47 1xoyA16 ILE 62 HG13 0.08 0.02 -0.16 -0.04 1.21 1.10 1xoyA16 ILE 62 HG23 0.06 0.02 -0.06 -0.04 0.93 0.92 1xoyA16 ILE 62 HD13 0.08 -0.03 -0.21 -0.04 0.88 0.68 1xoyA16 TYR 63 H 0.19 0.94 0.45 -0.55 8.29 9.32 1xoyA16 TYR 63 HA 0.05 0.14 1.11 -0.75 4.56 5.11 1xoyA16 TYR 63 HB2 0.09 -0.11 0.04 -0.04 3.06 3.03 1xoyA16 TYR 63 HB3 0.05 0.02 0.20 -0.04 2.98 3.21 1xoyA16 TYR 63 HD2 0.03 -0.05 -0.07 -0.04 7.15 7.01 1xoyA16 TYR 63 HE2 0.02 0.04 -0.15 -0.04 6.85 6.73 1xoyA16 ILE 64 H -0.41 0.77 0.39 -0.55 8.25 8.46 1xoyA16 ILE 64 HA -0.38 0.21 1.03 -0.75 4.18 4.29 1xoyA16 ILE 64 HB -0.22 -0.06 0.15 -0.04 1.89 1.72 1xoyA16 ILE 64 HG12 -0.10 -0.07 -0.35 -0.04 1.49 0.93 1xoyA16 ILE 64 HG13 -0.12 -0.02 -0.12 -0.04 1.21 0.91 1xoyA16 ILE 64 HG23 -0.31 0.02 -0.10 -0.04 0.93 0.50 1xoyA16 ILE 64 HD13 -0.15 0.05 -0.11 -0.04 0.88 0.64 1xoyA16 PRO 65 HA -0.11 0.11 0.82 -0.51 4.44 4.75 1xoyA16 PRO 65 HB2 -0.11 0.10 0.04 -0.04 2.28 2.27 1xoyA16 PRO 65 HB3 0.02 0.04 0.01 -0.04 2.02 2.06 1xoyA16 PRO 65 HG2 -0.20 0.11 0.03 -0.04 2.03 1.93 1xoyA16 PRO 65 HG3 -0.04 -0.14 -0.29 -0.04 2.03 1.52 1xoyA16 PRO 65 HD2 -0.36 0.19 0.29 -0.04 3.68 3.76 1xoyA16 PRO 65 HD3 -0.31 0.19 -0.06 -0.04 3.65 3.42 1xoyA16 PHE 66 H 0.33 0.16 0.20 -0.55 8.34 8.47 1xoyA16 PHE 66 HA -0.12 0.19 0.69 -0.75 4.62 4.62 1xoyA16 PHE 66 HB2 -0.04 -0.02 -0.05 -0.04 3.15 3.00 1xoyA16 PHE 66 HB3 -0.07 0.16 0.05 -0.04 3.06 3.16 1xoyA16 PHE 66 HD2 -0.02 -0.08 -0.22 -0.04 7.28 6.91 1xoyA16 PHE 66 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 1xoyA16 PHE 66 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1xoyA16 ASN 67 H 0.06 0.81 0.13 -0.55 8.53 8.99 1xoyA16 ASN 67 HA -0.15 0.12 0.69 -0.75 4.76 4.66 1xoyA16 ASN 67 HB2 0.01 -0.07 -0.78 -0.04 2.88 2.00 1xoyA16 ASN 67 HB3 0.19 -0.05 -0.05 -0.04 2.79 2.84 1xoyA16 ASN 67 HD21 0.08 0.12 0.08 -0.04 7.03 7.28 1xoyA16 ASN 67 HD22 0.07 -0.08 0.09 -0.04 7.74 7.78 1xoyA16 GLN 68 H 0.28 0.33 0.16 -0.55 8.47 8.70 1xoyA16 GLN 68 HA 0.34 0.11 0.69 -0.75 4.36 4.75 1xoyA16 GLN 68 HB2 0.20 0.07 -0.23 -0.04 2.15 2.15 1xoyA16 GLN 68 HB3 0.21 -0.05 -0.05 -0.04 2.02 2.10 1xoyA16 GLN 68 HG2 -0.05 0.16 -0.23 -0.04 2.40 2.24 1xoyA16 GLN 68 HG3 0.08 -0.01 0.05 -0.04 2.39 2.46 1xoyA16 GLN 68 HE21 0.10 0.03 -0.02 -0.04 6.97 7.03 1xoyA16 GLN 68 HE22 0.12 -0.04 -0.04 -0.04 7.69 7.70 1xoyA16 VAL 69 H 0.08 0.11 0.11 -0.55 8.24 8.00 1xoyA16 VAL 69 HA -0.20 0.26 0.76 -0.75 4.13 4.21 1xoyA16 VAL 69 HB -0.20 -0.03 -0.04 -0.04 2.12 1.81 1xoyA16 VAL 69 HG13 -0.65 0.04 -0.01 -0.04 0.97 0.31 1xoyA16 VAL 69 HG23 -0.09 -0.01 0.08 -0.04 0.95 0.89 1xoyA16 ILE 70 H -0.16 0.22 0.27 -0.55 8.25 8.03 1xoyA16 ILE 70 HA -0.19 0.23 0.81 -0.75 4.18 4.27 1xoyA16 ILE 70 HB -0.34 -0.06 -0.16 -0.04 1.89 1.30 1xoyA16 ILE 70 HG12 -0.13 0.21 -0.41 -0.04 1.49 1.12 1xoyA16 ILE 70 HG13 -0.18 -0.07 -0.19 -0.04 1.21 0.74 1xoyA16 ILE 70 HG23 -0.89 0.07 -0.26 -0.04 0.93 -0.19 1xoyA16 ILE 70 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1xoyA16 LYS 71 H -0.11 0.51 0.17 -0.55 8.42 8.44 1xoyA16 LYS 71 HA -0.03 0.12 0.84 -0.75 4.32 4.50 1xoyA16 LYS 71 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 1xoyA16 LYS 71 HB3 -0.05 0.11 0.25 -0.04 1.79 2.06 1xoyA16 LYS 71 HG2 -0.06 0.15 -0.11 -0.04 1.46 1.39 1xoyA16 LYS 71 HG3 0.05 0.14 0.24 -0.04 1.46 1.85 1xoyA16 LYS 71 HD2 0.04 -0.02 0.07 -0.04 1.69 1.74 1xoyA16 LYS 71 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1xoyA16 LYS 71 HE2 0.19 0.00 -0.00 -0.04 2.99 3.15 1xoyA16 LYS 71 HE3 0.23 0.12 -0.00 -0.04 2.99 3.29 1xoyA16 LEU 72 H 0.02 0.32 0.12 -0.55 8.37 8.28 1xoyA16 LEU 72 HA -0.06 0.02 0.49 -0.75 4.35 4.05 1xoyA16 LEU 72 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.59 1xoyA16 LEU 72 HB3 0.07 0.06 0.03 -0.04 1.64 1.76 1xoyA16 LEU 72 HG -0.18 -0.02 -0.10 -0.04 1.64 1.30 1xoyA16 LEU 72 HD13 -0.05 -0.04 -0.18 -0.04 0.93 0.62 1xoyA16 LEU 72 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 1xoyA16 HIS 73 H -0.03 0.25 0.33 -0.55 8.41 8.42 1xoyA16 HIS 73 HA -1.15 0.17 0.81 -0.75 4.63 3.70 1xoyA16 HIS 73 HB2 -0.32 0.00 -0.24 -0.04 3.26 2.67 1xoyA16 HIS 73 HB3 -0.11 0.07 -0.12 -0.04 3.20 3.00 1xoyA16 HIS 73 HD2 -0.33 0.02 -0.03 -0.04 6.97 6.60 1xoyA16 HIS 73 HE1 0.03 -0.00 -0.12 -0.04 7.75 7.61 1xoyA16 SER 74 H 0.10 0.70 0.43 -0.55 8.46 9.15 1xoyA16 SER 74 HA 0.15 0.13 0.68 -0.75 4.49 4.70 1xoyA16 SER 74 HB2 0.27 -0.05 -0.15 -0.04 3.95 3.97 1xoyA16 SER 74 HB3 0.08 -0.05 -0.19 -0.04 3.93 3.73 1xoyA16 PHE 75 H -0.03 0.46 0.29 -0.55 8.34 8.51 1xoyA16 PHE 75 HA -0.16 0.08 0.99 -0.75 4.62 4.78 1xoyA16 PHE 75 HB2 -0.29 0.02 0.02 -0.04 3.15 2.87 1xoyA16 PHE 75 HB3 -0.32 -0.01 -0.16 -0.04 3.06 2.52 1xoyA16 PHE 75 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.22 1xoyA16 PHE 75 HE2 0.13 0.02 -0.15 -0.04 7.38 7.33 1xoyA16 PHE 75 HZ 0.11 0.01 -0.05 -0.04 7.32 7.36 1xoyA16 ALA 76 H -0.05 0.70 0.22 -0.55 8.40 8.71 1xoyA16 ALA 76 HA -0.11 0.00 0.48 -0.75 4.34 3.96 1xoyA16 ALA 76 HB3 0.11 0.04 -0.17 -0.04 1.41 1.35 1xoyA16 ILE 77 H 0.08 0.13 0.05 -0.55 8.25 7.96 1xoyA16 ILE 77 HA 0.05 0.36 1.20 -0.75 4.18 5.03 1xoyA16 ILE 77 HB 0.13 -0.04 0.05 -0.04 1.89 1.99 1xoyA16 ILE 77 HG12 0.17 -0.00 -0.06 -0.04 1.49 1.57 1xoyA16 ILE 77 HG13 0.11 -0.04 0.02 -0.04 1.21 1.27 1xoyA16 ILE 77 HG23 0.07 0.02 -0.11 -0.04 0.93 0.86 1xoyA16 ILE 77 HD13 0.35 -0.05 -0.16 -0.04 0.88 0.98 1xoyA16 LYS 78 H 0.04 0.61 0.39 -0.55 8.42 8.91 1xoyA16 LYS 78 HA 0.03 0.26 1.09 -0.75 4.32 4.95 1xoyA16 LYS 78 HB2 0.03 -0.10 0.04 -0.04 1.87 1.80 1xoyA16 LYS 78 HB3 0.02 0.01 0.17 -0.04 1.79 1.96 1xoyA16 LYS 78 HG2 0.03 0.18 -0.19 -0.04 1.46 1.44 1xoyA16 LYS 78 HG3 0.04 -0.04 -0.26 -0.04 1.46 1.16 1xoyA16 LYS 78 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 1xoyA16 LYS 78 HD3 0.03 0.11 -0.06 -0.04 1.68 1.71 1xoyA16 LYS 78 HE2 0.04 0.03 -0.50 -0.04 2.99 2.52 1xoyA16 LYS 78 HE3 0.07 -0.04 -0.13 -0.04 2.99 2.85 1xoyA16 GLY 79 H 0.02 0.43 0.27 -0.55 8.43 8.61 1xoyA16 GLY 79 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1xoyA16 GLY 79 HA3 0.01 0.16 0.71 -0.51 4.01 4.39 1xoyA16 PRO 80 HA 0.00 0.11 0.53 -0.51 4.44 4.57 1xoyA16 PRO 80 HB2 -0.00 -0.21 0.02 -0.04 2.28 2.05 1xoyA16 PRO 80 HB3 -0.00 0.12 0.08 -0.04 2.02 2.18 1xoyA16 PRO 80 HG2 -0.00 -0.10 -0.06 -0.04 2.03 1.83 1xoyA16 PRO 80 HG3 -0.01 0.08 -0.03 -0.04 2.03 2.02 1xoyA16 PRO 80 HD2 0.00 0.45 0.17 -0.04 3.68 4.26 1xoyA16 PRO 80 HD3 -0.00 0.10 -0.00 -0.04 3.65 3.70 1xoyA16 GLU 81 H 0.00 0.17 0.19 -0.55 8.60 8.42 1xoyA16 GLU 81 HA 0.01 0.18 0.37 -0.75 4.29 4.09 1xoyA16 GLU 81 HB2 0.00 -0.03 0.10 -0.04 2.09 2.13 1xoyA16 GLU 81 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1xoyA16 GLU 81 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1xoyA16 GLU 81 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 1xoyA16 GLU 82 H 0.00 0.01 -0.21 -0.55 8.60 7.85 1xoyA16 GLU 82 HA -0.00 0.15 0.55 -0.75 4.29 4.24 1xoyA16 GLU 82 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 1xoyA16 GLU 82 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 1xoyA16 GLU 82 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1xoyA16 GLU 82 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 1xoyA16 GLU 83 H -0.00 0.05 -0.08 -0.55 8.60 8.01 1xoyA16 GLU 83 HA -0.01 0.09 0.53 -0.75 4.29 4.14 1xoyA16 GLU 83 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1xoyA16 GLU 83 HB3 -0.01 -0.09 0.21 -0.04 1.99 2.06 1xoyA16 GLU 83 HG2 -0.01 0.11 -0.02 -0.04 2.34 2.38 1xoyA16 GLU 83 HG3 -0.01 -0.14 -0.14 -0.04 2.34 2.02 1xoyA16 GLY 84 H 0.00 0.08 -0.53 -0.55 8.43 7.43 1xoyA16 GLY 84 HA2 0.01 0.21 0.73 -0.51 4.01 4.44 1xoyA16 GLY 84 HA3 0.01 0.13 0.22 -0.51 4.01 3.86 1xoyA16 PRO 85 HA -0.02 0.05 0.24 -0.51 4.44 4.19 1xoyA16 PRO 85 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1xoyA16 PRO 85 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1xoyA16 PRO 85 HG2 0.06 0.03 -0.09 -0.04 2.03 1.99 1xoyA16 PRO 85 HG3 0.04 0.03 -0.05 -0.04 2.03 2.02 1xoyA16 PRO 85 HD2 0.03 0.11 0.06 -0.04 3.68 3.84 1xoyA16 PRO 85 HD3 0.01 0.17 0.06 -0.04 3.65 3.85 1xoyA16 LYS 86 H -0.03 0.52 0.22 -0.55 8.42 8.57 1xoyA16 LYS 86 HA 0.03 0.02 0.55 -0.75 4.32 4.17 1xoyA16 LYS 86 HB2 -0.00 0.07 -0.50 -0.04 1.87 1.40 1xoyA16 LYS 86 HB3 -0.02 -0.07 -0.28 -0.04 1.79 1.38 1xoyA16 LYS 86 HG2 0.01 -0.11 -0.17 -0.04 1.46 1.14 1xoyA16 LYS 86 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 1xoyA16 LYS 86 HD2 0.00 0.09 0.01 -0.04 1.69 1.75 1xoyA16 LYS 86 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.54 1xoyA16 LYS 86 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 1xoyA16 LYS 86 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1xoyA16 THR 87 H -0.05 0.23 0.06 -0.55 8.28 7.97 1xoyA16 THR 87 HA -0.06 0.23 0.70 -0.75 4.39 4.51 1xoyA16 THR 87 HB -0.10 -0.22 0.28 -0.04 4.32 4.24 1xoyA16 THR 87 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.13 1xoyA16 VAL 88 H -0.15 0.76 0.49 -0.55 8.24 8.79 1xoyA16 VAL 88 HA -0.29 0.13 1.17 -0.75 4.13 4.39 1xoyA16 VAL 88 HB -0.44 0.05 0.01 -0.04 2.12 1.69 1xoyA16 VAL 88 HG13 -0.04 -0.00 -0.33 -0.04 0.97 0.56 1xoyA16 VAL 88 HG23 -0.27 0.02 -0.16 -0.04 0.95 0.49 1xoyA16 LYS 89 H -0.34 0.88 0.49 -0.55 8.42 8.91 1xoyA16 LYS 89 HA -0.45 0.17 0.95 -0.75 4.32 4.22 1xoyA16 LYS 89 HB2 0.25 -0.05 0.11 -0.04 1.87 2.14 1xoyA16 LYS 89 HB3 0.05 0.09 0.17 -0.04 1.79 2.07 1xoyA16 LYS 89 HG2 -0.04 0.04 0.13 -0.04 1.46 1.55 1xoyA16 LYS 89 HG3 0.04 -0.09 -0.19 -0.04 1.46 1.18 1xoyA16 LYS 89 HD2 0.26 -0.05 -0.05 -0.04 1.69 1.81 1xoyA16 LYS 89 HD3 0.10 0.09 0.01 -0.04 1.68 1.85 1xoyA16 LYS 89 HE2 0.10 0.07 -0.04 -0.04 2.99 3.08 1xoyA16 LYS 89 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 1xoyA16 PHE 90 H -0.18 0.53 0.42 -0.55 8.34 8.55 1xoyA16 PHE 90 HA 0.06 0.22 1.23 -0.75 4.62 5.37 1xoyA16 PHE 90 HB2 -0.16 -0.10 0.05 -0.04 3.15 2.90 1xoyA16 PHE 90 HB3 -0.10 0.06 0.09 -0.04 3.06 3.08 1xoyA16 PHE 90 HD2 -0.14 -0.01 -0.08 -0.04 7.28 7.01 1xoyA16 PHE 90 HE2 -0.50 -0.00 -0.18 -0.04 7.38 6.66 1xoyA16 PHE 90 HZ -0.50 -0.00 -0.18 -0.04 7.32 6.59 1xoyA16 PHE 91 H 0.26 0.86 0.50 -0.55 8.34 9.41 1xoyA16 PHE 91 HA 0.05 0.04 0.94 -0.75 4.62 4.89 1xoyA16 PHE 91 HB2 0.05 0.01 -0.14 -0.04 3.15 3.03 1xoyA16 PHE 91 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1xoyA16 PHE 91 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.11 1xoyA16 PHE 91 HE2 0.08 -0.00 -0.26 -0.04 7.38 7.15 1xoyA16 PHE 91 HZ 0.07 -0.05 -0.09 -0.04 7.32 7.21 1xoyA16 SER 92 H -0.12 0.33 0.24 -0.55 8.46 8.36 1xoyA16 SER 92 HA 0.11 0.17 1.16 -0.75 4.49 5.17 1xoyA16 SER 92 HB2 -0.31 -0.03 -0.12 -0.04 3.95 3.45 1xoyA16 SER 92 HB3 -0.41 0.03 0.05 -0.04 3.93 3.56 1xoyA16 ASN 93 H 0.11 0.84 0.31 -0.55 8.53 9.24 1xoyA16 ASN 93 HA 0.09 -0.16 0.48 -0.75 4.76 4.42 1xoyA16 ASN 93 HB2 0.17 0.22 0.09 -0.04 2.88 3.32 1xoyA16 ASN 93 HB3 0.08 -0.00 0.08 -0.04 2.79 2.91 1xoyA16 ASN 93 HD21 0.02 -0.06 0.10 -0.04 7.03 7.05 1xoyA16 ASN 93 HD22 0.05 0.68 0.22 -0.04 7.74 8.65 1xoyA16 LYS 94 H 0.31 0.55 -0.42 -0.55 8.42 8.31 1xoyA16 LYS 94 HA 0.05 0.08 0.66 -0.75 4.32 4.36 1xoyA16 LYS 94 HB2 0.30 0.05 0.08 -0.04 1.87 2.26 1xoyA16 LYS 94 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 1xoyA16 LYS 94 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 1xoyA16 LYS 94 HG3 -0.22 0.01 -0.04 -0.04 1.46 1.16 1xoyA16 LYS 94 HD2 -0.40 -0.03 -0.09 -0.04 1.69 1.14 1xoyA16 LYS 94 HD3 -0.38 0.00 -0.29 -0.04 1.68 0.97 1xoyA16 LYS 94 HE2 -0.08 -0.03 -0.16 -0.04 2.99 2.69 1xoyA16 LYS 94 HE3 -0.10 -0.07 -0.02 -0.04 2.99 2.77 1xoyA16 GLU 95 H 0.03 0.18 0.08 -0.55 8.60 8.35 1xoyA16 GLU 95 HA 0.19 -0.06 0.11 -0.75 4.29 3.77 1xoyA16 GLU 95 HB2 0.11 0.03 0.02 -0.04 2.09 2.20 1xoyA16 GLU 95 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1xoyA16 GLU 95 HG2 -0.25 0.03 -0.29 -0.04 2.34 1.78 1xoyA16 GLU 95 HG3 -0.38 -0.06 -0.08 -0.04 2.34 1.78 1xoyA16 HIS 96 H 0.14 0.06 -0.01 -0.55 8.41 8.06 1xoyA16 HIS 96 HA -0.06 -0.07 0.26 -0.75 4.63 4.01 1xoyA16 HIS 96 HB2 -0.30 -0.01 -0.12 -0.04 3.26 2.80 1xoyA16 HIS 96 HB3 -0.18 0.17 -0.13 -0.04 3.20 3.02 1xoyA16 HIS 96 HD2 -0.05 -0.02 -0.15 -0.04 6.97 6.70 1xoyA16 HIS 96 HE1 -0.06 0.00 -0.07 -0.04 7.75 7.58 1xoyA16 MET 97 H -0.12 0.11 -0.10 -0.55 8.47 7.81 1xoyA16 MET 97 HA -0.41 0.20 0.85 -0.75 4.52 4.41 1xoyA16 MET 97 HB2 -0.34 -0.06 0.01 -0.04 2.15 1.71 1xoyA16 MET 97 HB3 -0.60 0.01 -0.14 -0.04 2.03 1.26 1xoyA16 MET 97 HG2 -0.43 0.09 -0.67 -0.04 2.63 1.58 1xoyA16 MET 97 HG3 -1.68 -0.02 -0.20 -0.04 2.56 0.62 1xoyA16 MET 97 HE3 -0.85 -0.02 -0.22 -0.04 2.10 0.97 1xoyA16 CYS 98 H -0.40 0.21 -0.04 -0.55 8.50 7.72 1xoyA16 CYS 98 HA -0.21 0.23 0.73 -0.75 4.58 4.58 1xoyA16 CYS 98 HB2 -0.19 0.01 0.00 -0.04 2.97 2.75 1xoyA16 CYS 98 HB3 -0.09 -0.03 0.08 -0.04 2.97 2.89 1xoyA16 PHE 99 H -0.21 0.21 0.08 -0.55 8.34 7.87 1xoyA16 PHE 99 HA -0.63 0.11 0.22 -0.75 4.62 3.56 1xoyA16 PHE 99 HB2 -0.63 0.06 0.07 -0.04 3.15 2.61 1xoyA16 PHE 99 HB3 -0.16 -0.02 0.06 -0.04 3.06 2.90 1xoyA16 PHE 99 HD2 -0.07 -0.01 -0.10 -0.04 7.28 7.06 1xoyA16 PHE 99 HE2 0.07 0.03 -0.07 -0.04 7.38 7.37 1xoyA16 PHE 99 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 1xoyA16 SER 100 H -0.07 0.03 -0.40 -0.55 8.46 7.48 1xoyA16 SER 100 HA -0.17 0.10 0.29 -0.75 4.49 3.96 1xoyA16 SER 100 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 1xoyA16 SER 100 HB3 -0.09 -0.02 -0.05 -0.04 3.93 3.74 1xoyA16 ASN 101 H -0.20 0.54 -0.32 -0.55 8.53 8.01 1xoyA16 ASN 101 HA -0.01 0.21 0.90 -0.75 4.76 5.10 1xoyA16 ASN 101 HB2 -0.22 0.01 0.01 -0.04 2.88 2.64 1xoyA16 ASN 101 HB3 -0.01 0.02 0.05 -0.04 2.79 2.80 1xoyA16 ASN 101 HD21 -0.24 0.07 0.02 -0.04 7.03 6.84 1xoyA16 ASN 101 HD22 -0.12 0.00 -0.04 -0.04 7.74 7.54 1xoyA16 VAL 102 H -0.25 0.21 -0.12 -0.55 8.24 7.54 1xoyA16 VAL 102 HA 0.01 0.09 0.20 -0.75 4.13 3.67 1xoyA16 VAL 102 HB -0.33 -0.04 -0.04 -0.04 2.12 1.66 1xoyA16 VAL 102 HG13 0.06 0.00 -0.11 -0.04 0.97 0.88 1xoyA16 VAL 102 HG23 -0.28 0.04 -0.43 -0.04 0.95 0.24 1xoyA16 ASN 103 H -0.22 0.12 -0.54 -0.55 8.53 7.34 1xoyA16 ASN 103 HA -0.07 0.16 0.53 -0.75 4.76 4.63 1xoyA16 ASN 103 HB2 -0.23 0.01 -0.05 -0.04 2.88 2.56 1xoyA16 ASN 103 HB3 -0.13 -0.00 0.01 -0.04 2.79 2.63 1xoyA16 ASN 103 HD21 -0.74 0.12 -0.01 -0.04 7.03 6.36 1xoyA16 ASN 103 HD22 -2.28 -0.11 -0.06 -0.04 7.74 5.25 1xoyA16 ASP 104 H -0.05 0.15 -0.24 -0.55 8.40 7.71 1xoyA16 ASP 104 HA -0.14 0.14 0.71 -0.75 4.63 4.59 1xoyA16 ASP 104 HB2 -0.28 0.04 0.10 -0.04 2.71 2.53 1xoyA16 ASP 104 HB3 -0.45 -0.03 0.01 -0.04 2.70 2.19 1xoyA16 PHE 105 H 0.19 0.24 -0.02 -0.55 8.34 8.20 1xoyA16 PHE 105 HA 0.09 0.16 0.66 -0.75 4.62 4.78 1xoyA16 PHE 105 HB2 0.18 -0.00 -0.02 -0.04 3.15 3.26 1xoyA16 PHE 105 HB3 0.43 0.05 -0.00 -0.04 3.06 3.49 1xoyA16 PHE 105 HD2 0.01 0.15 0.04 -0.04 7.28 7.44 1xoyA16 PHE 105 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1xoyA16 PHE 105 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1xoyA16 PRO 106 HA 0.06 0.12 0.47 -0.51 4.44 4.58 1xoyA16 PRO 106 HB2 -0.01 0.07 0.05 -0.04 2.28 2.35 1xoyA16 PRO 106 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1xoyA16 PRO 106 HG2 0.06 -0.01 0.16 -0.04 2.03 2.19 1xoyA16 PRO 106 HG3 0.06 0.00 0.10 -0.04 2.03 2.16 1xoyA16 PRO 106 HD2 0.42 0.02 0.20 -0.04 3.68 4.28 1xoyA16 PRO 106 HD3 0.12 0.17 0.21 -0.04 3.65 4.11 1xoyA16 PRO 107 HA -0.47 0.00 0.63 -0.51 4.44 4.09 1xoyA16 PRO 107 HB2 0.02 0.04 0.23 -0.04 2.28 2.53 1xoyA16 PRO 107 HB3 0.15 0.00 0.15 -0.04 2.02 2.28 1xoyA16 PRO 107 HG2 0.02 -0.07 -0.08 -0.04 2.03 1.86 1xoyA16 PRO 107 HG3 0.06 0.04 0.05 -0.04 2.03 2.15 1xoyA16 PRO 107 HD2 0.03 0.01 0.20 -0.04 3.68 3.87 1xoyA16 PRO 107 HD3 0.10 0.45 0.29 -0.04 3.65 4.45 1xoyA16 SER 108 H -0.11 0.65 0.35 -0.55 8.46 8.80 1xoyA16 SER 108 HA 0.20 0.08 0.48 -0.75 4.49 4.50 1xoyA16 SER 108 HB2 -0.08 -0.09 0.04 -0.04 3.95 3.78 1xoyA16 SER 108 HB3 -0.65 0.04 0.02 -0.04 3.93 3.30 1xoyA16 ASP 109 H 0.04 0.27 0.23 -0.55 8.40 8.39 1xoyA16 ASP 109 HA 0.03 0.17 0.26 -0.75 4.63 4.33 1xoyA16 ASP 109 HB2 0.04 0.01 0.20 -0.04 2.71 2.91 1xoyA16 ASP 109 HB3 0.07 0.16 0.06 -0.04 2.70 2.95 1xoyA16 THR 110 H -0.02 0.28 0.20 -0.55 8.28 8.19 1xoyA16 THR 110 HA -0.25 0.14 0.89 -0.75 4.39 4.41 1xoyA16 THR 110 HB -0.04 0.03 0.05 -0.04 4.32 4.31 1xoyA16 THR 110 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1xoyA16 ALA 111 H -0.28 0.61 0.33 -0.55 8.40 8.52 1xoyA16 ALA 111 HA 0.01 0.24 1.08 -0.75 4.34 4.91 1xoyA16 ALA 111 HB3 -0.06 -0.01 -0.08 -0.04 1.41 1.22 1xoyA16 GLU 112 H 0.13 0.21 0.19 -0.55 8.60 8.58 1xoyA16 GLU 112 HA 0.03 0.43 0.91 -0.75 4.29 4.91 1xoyA16 GLU 112 HB2 0.03 0.02 -0.06 -0.04 2.09 2.04 1xoyA16 GLU 112 HB3 0.06 -0.05 0.08 -0.04 1.99 2.05 1xoyA16 GLU 112 HG2 0.04 0.08 -0.35 -0.04 2.34 2.08 1xoyA16 GLU 112 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 1xoyA16 LEU 113 H 0.07 0.40 0.19 -0.55 8.37 8.48 1xoyA16 LEU 113 HA 0.18 -0.01 0.60 -0.75 4.35 4.37 1xoyA16 LEU 113 HB2 0.10 -0.07 -0.16 -0.04 1.64 1.48 1xoyA16 LEU 113 HB3 0.06 0.10 0.19 -0.04 1.64 1.94 1xoyA16 LEU 113 HG 0.06 0.04 -0.16 -0.04 1.64 1.53 1xoyA16 LEU 113 HD13 0.12 0.03 -0.03 -0.04 0.93 1.01 1xoyA16 LEU 113 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.75 1xoyA16 THR 114 H 0.08 0.18 0.33 -0.55 8.28 8.32 1xoyA16 THR 114 HA 0.04 0.26 0.85 -0.75 4.39 4.79 1xoyA16 THR 114 HB 0.05 0.13 0.11 -0.04 4.32 4.57 1xoyA16 THR 114 HG23 0.02 -0.06 0.10 -0.04 1.22 1.24 1xoyA16 GLU 115 H 0.02 0.20 0.17 -0.55 8.60 8.45 1xoyA16 GLU 115 HA 0.02 0.15 0.31 -0.75 4.29 4.01 1xoyA16 GLU 115 HB2 0.01 0.06 0.06 -0.04 2.09 2.17 1xoyA16 GLU 115 HB3 0.01 0.06 0.14 -0.04 1.99 2.17 1xoyA16 GLU 115 HG2 0.01 -0.04 0.14 -0.04 2.34 2.40 1xoyA16 GLU 115 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1xoyA16 GLU 116 H 0.01 0.06 -0.18 -0.55 8.60 7.95 1xoyA16 GLU 116 HA -0.00 0.16 0.44 -0.75 4.29 4.13 1xoyA16 GLU 116 HB2 -0.01 0.06 0.02 -0.04 2.09 2.12 1xoyA16 GLU 116 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 1xoyA16 GLU 116 HG2 -0.00 -0.13 0.02 -0.04 2.34 2.19 1xoyA16 GLU 116 HG3 -0.02 0.10 -0.16 -0.04 2.34 2.21 1xoyA16 ASN 117 H -0.01 0.09 -0.29 -0.55 8.53 7.78 1xoyA16 ASN 117 HA -0.08 0.43 0.58 -0.75 4.76 4.93 1xoyA16 ASN 117 HB2 -0.04 -0.15 0.25 -0.04 2.88 2.90 1xoyA16 ASN 117 HB3 0.01 0.11 0.15 -0.04 2.79 3.02 1xoyA16 ASN 117 HD21 -0.23 0.46 0.38 -0.04 7.03 7.59 1xoyA16 ASN 117 HD22 -0.56 0.36 0.33 -0.04 7.74 7.83 1xoyA16 LEU 118 H 0.01 0.40 -0.12 -0.55 8.37 8.12 1xoyA16 LEU 118 HA 0.03 0.35 0.49 -0.75 4.35 4.47 1xoyA16 LEU 118 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 1xoyA16 LEU 118 HB3 0.02 0.10 0.08 -0.04 1.64 1.80 1xoyA16 LEU 118 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 1xoyA16 LEU 118 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 1xoyA16 LEU 118 HD23 0.01 0.05 0.01 -0.04 0.89 0.92 1xoyA16 LYS 119 H 0.01 0.03 -0.81 -0.55 8.42 7.09 1xoyA16 LYS 119 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1xoyA16 LYS 119 HB2 0.00 0.11 0.10 -0.04 1.87 2.04 1xoyA16 LYS 119 HB3 0.00 0.08 0.16 -0.04 1.79 1.99 1xoyA16 LYS 119 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.33 1xoyA16 LYS 119 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1xoyA16 LYS 119 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1xoyA16 LYS 119 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1xoyA16 LYS 119 HE2 0.01 0.05 0.12 -0.04 2.99 3.12 1xoyA16 LYS 119 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1xoyA16 GLY 120 H 0.01 0.35 -0.40 -0.55 8.43 7.85 1xoyA16 GLY 120 HA2 0.07 -0.00 0.17 -0.51 4.01 3.73 1xoyA16 GLY 120 HA3 0.03 0.14 0.85 -0.51 4.01 4.52 1xoyA16 LYS 121 H -0.01 0.54 0.18 -0.55 8.42 8.58 1xoyA16 LYS 121 HA -0.05 0.24 0.88 -0.75 4.32 4.64 1xoyA16 LYS 121 HB2 -0.03 -0.10 -0.15 -0.04 1.87 1.55 1xoyA16 LYS 121 HB3 -0.03 0.02 -0.16 -0.04 1.79 1.57 1xoyA16 LYS 121 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1xoyA16 LYS 121 HG3 -0.03 0.05 -0.07 -0.04 1.46 1.37 1xoyA16 LYS 121 HD2 -0.01 -0.01 -0.49 -0.04 1.69 1.13 1xoyA16 LYS 121 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.50 1xoyA16 LYS 121 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.84 1xoyA16 LYS 121 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.87 1xoyA16 PRO 122 HA 0.06 0.15 0.40 -0.51 4.44 4.54 1xoyA16 PRO 122 HB2 0.07 -0.00 -0.10 -0.04 2.28 2.20 1xoyA16 PRO 122 HB3 -0.04 0.01 -0.08 -0.04 2.02 1.87 1xoyA16 PRO 122 HG2 -0.05 -0.00 0.08 -0.04 2.03 2.02 1xoyA16 PRO 122 HG3 -0.23 0.06 0.00 -0.04 2.03 1.82 1xoyA16 PRO 122 HD2 -0.08 0.03 0.19 -0.04 3.68 3.78 1xoyA16 PRO 122 HD3 -0.19 0.32 0.17 -0.04 3.65 3.91 1xoyA16 VAL 123 H -0.35 0.45 0.35 -0.55 8.24 8.14 1xoyA16 VAL 123 HA -0.05 0.11 0.74 -0.75 4.13 4.17 1xoyA16 VAL 123 HB -0.77 -0.04 0.19 -0.04 2.12 1.46 1xoyA16 VAL 123 HG13 0.11 0.01 -0.08 -0.04 0.97 0.98 1xoyA16 VAL 123 HG23 -0.18 0.04 0.06 -0.04 0.95 0.83 1xoyA16 VAL 124 H 0.03 0.15 0.16 -0.55 8.24 8.03 1xoyA16 VAL 124 HA 0.06 0.16 0.76 -0.75 4.13 4.36 1xoyA16 VAL 124 HB 0.05 0.10 0.09 -0.04 2.12 2.32 1xoyA16 VAL 124 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.87 1xoyA16 VAL 124 HG23 0.04 -0.02 0.14 -0.04 0.95 1.06 1xoyA16 LEU 125 H 0.23 0.23 0.23 -0.55 8.37 8.51 1xoyA16 LEU 125 HA 0.17 0.15 0.66 -0.75 4.35 4.57 1xoyA16 LEU 125 HB2 0.12 -0.14 0.04 -0.04 1.64 1.62 1xoyA16 LEU 125 HB3 0.24 -0.01 -0.05 -0.04 1.64 1.79 1xoyA16 LEU 125 HG 0.39 0.06 -0.02 -0.04 1.64 2.02 1xoyA16 LEU 125 HD13 0.22 0.01 -0.48 -0.04 0.93 0.64 1xoyA16 LEU 125 HD23 -0.12 -0.01 -0.22 -0.04 0.89 0.50 1xoyA16 LYS 126 H 0.10 0.13 0.05 -0.55 8.42 8.14 1xoyA16 LYS 126 HA -0.09 0.12 0.72 -0.75 4.32 4.32 1xoyA16 LYS 126 HB2 0.10 0.24 0.27 -0.04 1.87 2.43 1xoyA16 LYS 126 HB3 0.03 -0.06 0.08 -0.04 1.79 1.80 1xoyA16 LYS 126 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 1xoyA16 LYS 126 HG3 0.04 -0.07 0.05 -0.04 1.46 1.44 1xoyA16 LYS 126 HD2 0.03 0.07 0.12 -0.04 1.69 1.86 1xoyA16 LYS 126 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 1xoyA16 LYS 126 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1xoyA16 LYS 126 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 1xoyA16 TYR 127 H -0.39 0.21 0.17 -0.55 8.29 7.74 1xoyA16 TYR 127 HA 0.37 0.15 0.93 -0.75 4.56 5.25 1xoyA16 TYR 127 HB2 0.12 0.16 0.16 -0.04 3.06 3.46 1xoyA16 TYR 127 HB3 0.09 -0.08 -0.36 -0.04 2.98 2.59 1xoyA16 TYR 127 HD2 0.02 -0.07 -0.24 -0.04 7.15 6.83 1xoyA16 TYR 127 HE2 -0.10 0.00 0.03 -0.04 6.85 6.73 1xoyA16 VAL 128 H -0.08 0.09 0.05 -0.55 8.24 7.76 1xoyA16 VAL 128 HA 0.01 0.18 0.42 -0.75 4.13 3.98 1xoyA16 VAL 128 HB -0.06 0.05 0.05 -0.04 2.12 2.13 1xoyA16 VAL 128 HG13 -0.13 -0.00 0.05 -0.04 0.97 0.85 1xoyA16 VAL 128 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.83 1xoyA16 LYS 129 H -0.13 0.04 -0.23 -0.55 8.42 7.55 1xoyA16 LYS 129 HA -0.22 0.16 0.61 -0.75 4.32 4.12 1xoyA16 LYS 129 HB2 -0.31 -0.01 0.04 -0.04 1.87 1.55 1xoyA16 LYS 129 HB3 -1.00 0.03 0.02 -0.04 1.79 0.80 1xoyA16 LYS 129 HG2 -0.29 -0.00 0.07 -0.04 1.46 1.19 1xoyA16 LYS 129 HG3 -0.37 0.05 0.01 -0.04 1.46 1.10 1xoyA16 LYS 129 HD2 -1.33 0.02 -0.13 -0.04 1.69 0.21 1xoyA16 LYS 129 HD3 -0.59 -0.05 -0.16 -0.04 1.68 0.85 1xoyA16 LYS 129 HE2 -0.15 -0.02 -0.01 -0.04 2.99 2.76 1xoyA16 LYS 129 HE3 -0.18 -0.02 0.02 -0.04 2.99 2.78 1xoyA16 PHE 130 H -0.02 -0.00 -0.53 -0.55 8.34 7.23 1xoyA16 PHE 130 HA -0.00 0.14 0.52 -0.75 4.62 4.53 1xoyA16 PHE 130 HB2 0.07 0.03 0.20 -0.04 3.15 3.42 1xoyA16 PHE 130 HB3 0.00 -0.04 0.03 -0.04 3.06 3.01 1xoyA16 PHE 130 HD2 0.01 0.07 0.04 -0.04 7.28 7.36 1xoyA16 PHE 130 HE2 -0.06 0.16 0.05 -0.04 7.38 7.49 1xoyA16 PHE 130 HZ -0.17 0.13 -0.10 -0.04 7.32 7.14 1xoyA16 GLN 131 H -0.00 0.50 0.12 -0.55 8.47 8.54 1xoyA16 GLN 131 HA 0.06 0.17 0.75 -0.75 4.36 4.59 1xoyA16 GLN 131 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1xoyA16 GLN 131 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1xoyA16 GLN 131 HG2 -0.01 0.09 -0.28 -0.04 2.40 2.16 1xoyA16 GLN 131 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.30 1xoyA16 GLN 131 HE21 0.03 0.40 -0.01 -0.04 6.97 7.36 1xoyA16 GLN 131 HE22 0.12 -0.09 -0.04 -0.04 7.69 7.64 1xoyA16 ASN 132 H 0.05 0.08 -0.17 -0.55 8.53 7.94 1xoyA16 ASN 132 HA -0.05 0.20 0.51 -0.75 4.76 4.66 1xoyA16 ASN 132 HB2 -0.04 0.11 -0.13 -0.04 2.88 2.78 1xoyA16 ASN 132 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.74 1xoyA16 ASN 132 HD21 -0.17 -0.00 -0.18 -0.04 7.03 6.64 1xoyA16 ASN 132 HD22 -0.06 -0.08 -0.16 -0.04 7.74 7.39 1xoyA16 VAL 133 H -0.08 0.60 0.10 -0.55 8.24 8.31 1xoyA16 VAL 133 HA -0.01 0.12 1.06 -0.75 4.13 4.55 1xoyA16 VAL 133 HB -0.08 0.01 0.11 -0.04 2.12 2.12 1xoyA16 VAL 133 HG13 -0.07 0.00 -0.29 -0.04 0.97 0.57 1xoyA16 VAL 133 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 1xoyA16 ARG 134 H -0.08 0.22 -0.02 -0.55 8.46 8.04 1xoyA16 ARG 134 HA -0.66 0.14 0.72 -0.75 4.34 3.79 1xoyA16 ARG 134 HB2 -0.15 0.04 0.08 -0.04 1.90 1.82 1xoyA16 ARG 134 HB3 -0.05 -0.09 0.25 -0.04 1.80 1.87 1xoyA16 ARG 134 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1xoyA16 ARG 134 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.48 1xoyA16 ARG 134 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 1xoyA16 ARG 134 HD3 -0.99 0.00 0.05 -0.04 3.22 2.24 1xoyA16 SER 135 H 0.01 0.11 0.22 -0.55 8.46 8.24 1xoyA16 SER 135 HA -0.01 0.31 0.93 -0.75 4.49 4.96 1xoyA16 SER 135 HB2 0.14 0.06 -0.02 -0.04 3.95 4.09 1xoyA16 SER 135 HB3 0.19 0.03 -0.08 -0.04 3.93 4.03 1xoyA16 LEU 136 H -0.16 0.77 0.32 -0.55 8.37 8.75 1xoyA16 LEU 136 HA 0.02 0.14 1.18 -0.75 4.35 4.94 1xoyA16 LEU 136 HB2 -0.09 -0.02 -0.20 -0.04 1.64 1.30 1xoyA16 LEU 136 HB3 -0.10 0.00 0.02 -0.04 1.64 1.52 1xoyA16 LEU 136 HG -0.13 -0.01 -0.02 -0.04 1.64 1.43 1xoyA16 LEU 136 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.59 1xoyA16 LEU 136 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.70 1xoyA16 THR 137 H 0.12 0.94 0.45 -0.55 8.28 9.24 1xoyA16 THR 137 HA 0.13 0.26 1.25 -0.75 4.39 5.27 1xoyA16 THR 137 HB 0.20 0.03 0.14 -0.04 4.32 4.64 1xoyA16 THR 137 HG23 0.11 -0.04 -0.11 -0.04 1.22 1.14 1xoyA16 ILE 138 H 0.14 0.84 0.41 -0.55 8.25 9.09 1xoyA16 ILE 138 HA 0.33 0.14 1.04 -0.75 4.18 4.92 1xoyA16 ILE 138 HB 0.13 -0.05 0.18 -0.04 1.89 2.12 1xoyA16 ILE 138 HG12 0.08 0.00 -0.10 -0.04 1.49 1.43 1xoyA16 ILE 138 HG13 0.15 -0.00 -0.14 -0.04 1.21 1.18 1xoyA16 ILE 138 HG23 0.23 -0.00 -0.17 -0.04 0.93 0.96 1xoyA16 ILE 138 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.62 1xoyA16 PHE 139 H 0.17 0.73 0.43 -0.55 8.34 9.13 1xoyA16 PHE 139 HA 0.03 0.23 1.24 -0.75 4.62 5.37 1xoyA16 PHE 139 HB2 0.06 0.01 -0.05 -0.04 3.15 3.12 1xoyA16 PHE 139 HB3 0.01 0.02 0.12 -0.04 3.06 3.17 1xoyA16 PHE 139 HD2 0.05 0.03 -0.04 -0.04 7.28 7.28 1xoyA16 PHE 139 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.34 1xoyA16 PHE 139 HZ -0.27 -0.00 -0.06 -0.04 7.32 6.95 1xoyA16 ILE 140 H -0.15 0.88 0.40 -0.55 8.25 8.82 1xoyA16 ILE 140 HA -0.29 0.09 1.06 -0.75 4.18 4.29 1xoyA16 ILE 140 HB -0.11 0.00 0.20 -0.04 1.89 1.94 1xoyA16 ILE 140 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.30 1xoyA16 ILE 140 HG13 0.00 0.02 -0.13 -0.04 1.21 1.05 1xoyA16 ILE 140 HG23 -0.10 -0.00 -0.07 -0.04 0.93 0.72 1xoyA16 ILE 140 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1xoyA16 GLU 141 H -0.34 0.63 0.45 -0.55 8.60 8.79 1xoyA16 GLU 141 HA -0.52 0.08 0.71 -0.75 4.29 3.81 1xoyA16 GLU 141 HB2 -0.20 0.02 0.12 -0.04 2.09 1.99 1xoyA16 GLU 141 HB3 -0.20 -0.03 -0.02 -0.04 1.99 1.71 1xoyA16 GLU 141 HG2 -0.64 -0.03 -0.17 -0.04 2.34 1.46 1xoyA16 GLU 141 HG3 -0.49 0.03 -0.15 -0.04 2.34 1.69 1xoyA16 ALA 142 H -0.16 0.40 0.38 -0.55 8.40 8.48 1xoyA16 ALA 142 HA -0.09 0.16 0.75 -0.75 4.34 4.41 1xoyA16 ALA 142 HB3 -0.06 0.02 0.00 -0.04 1.41 1.33 1xoyA16 ASN 143 H -0.04 0.11 0.14 -0.55 8.53 8.20 1xoyA16 ASN 143 HA -0.02 0.03 0.68 -0.75 4.76 4.69 1xoyA16 ASN 143 HB2 -0.02 -0.33 0.08 -0.04 2.88 2.56 1xoyA16 ASN 143 HB3 -0.01 0.36 -0.03 -0.04 2.79 3.07 1xoyA16 ASN 143 HD21 -0.02 -0.19 -0.11 -0.04 7.03 6.67 1xoyA16 ASN 143 HD22 -0.02 -0.01 -0.55 -0.04 7.74 7.11 1xoyA16 GLN 144 H -0.00 0.85 0.11 -0.55 8.47 8.88 1xoyA16 GLN 144 HA 0.00 -0.01 0.42 -0.75 4.36 4.03 1xoyA16 GLN 144 HB2 0.00 0.07 0.26 -0.04 2.15 2.45 1xoyA16 GLN 144 HB3 0.00 -0.07 0.10 -0.04 2.02 2.01 1xoyA16 GLN 144 HG2 0.01 0.24 0.04 -0.04 2.40 2.66 1xoyA16 GLN 144 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 1xoyA16 GLN 144 HE21 0.02 0.41 0.29 -0.04 6.97 7.65 1xoyA16 GLN 144 HE22 0.03 0.32 0.22 -0.04 7.69 8.21 1xoyA16 SER 145 H -0.01 0.42 0.08 -0.55 8.46 8.41 1xoyA16 SER 145 HA -0.00 0.13 0.57 -0.75 4.49 4.43 1xoyA16 SER 145 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1xoyA16 SER 145 HB3 -0.01 0.08 0.06 -0.04 3.93 4.02 1xoyA16 GLY 146 H -0.01 -0.04 -0.37 -0.55 8.43 7.47 1xoyA16 GLY 146 HA2 -0.02 -0.22 0.37 -0.51 4.01 3.62 1xoyA16 GLY 146 HA3 -0.02 0.21 0.65 -0.51 4.01 4.34 1xoyA16 SER 147 H -0.02 0.05 0.07 -0.55 8.46 8.01 1xoyA16 SER 147 HA -0.01 0.29 0.60 -0.75 4.49 4.61 1xoyA16 SER 147 HB2 -0.01 -0.00 -0.14 -0.04 3.95 3.76 1xoyA16 SER 147 HB3 -0.01 0.10 0.03 -0.04 3.93 4.02 1xoyA16 GLU 148 H -0.02 -0.03 -0.12 -0.55 8.60 7.88 1xoyA16 GLU 148 HA -0.02 -0.06 0.26 -0.75 4.29 3.71 1xoyA16 GLU 148 HB2 -0.01 0.28 0.13 -0.04 2.09 2.45 1xoyA16 GLU 148 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.07 1xoyA16 GLU 148 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1xoyA16 GLU 148 HG3 -0.01 0.04 -0.29 -0.04 2.34 2.03 1xoyA16 VAL 149 H -0.01 -0.01 -0.68 -0.55 8.24 6.98 1xoyA16 VAL 149 HA -0.01 0.54 0.62 -0.75 4.13 4.53 1xoyA16 VAL 149 HB -0.00 0.14 -0.21 -0.04 2.12 2.01 1xoyA16 VAL 149 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1xoyA16 VAL 149 HG23 -0.01 -0.04 -0.53 -0.04 0.95 0.33 1xoyA16 THR 150 H -0.01 0.26 -0.00 -0.55 8.28 7.98 1xoyA16 THR 150 HA -0.02 0.36 0.92 -0.75 4.39 4.90 1xoyA16 THR 150 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 1xoyA16 THR 150 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1xoyA16 LYS 151 H -0.02 0.34 0.13 -0.55 8.42 8.32 1xoyA16 LYS 151 HA -0.03 0.54 1.28 -0.75 4.32 5.35 1xoyA16 LYS 151 HB2 -0.06 0.01 -0.13 -0.04 1.87 1.65 1xoyA16 LYS 151 HB3 -0.06 -0.05 -0.13 -0.04 1.79 1.50 1xoyA16 LYS 151 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1xoyA16 LYS 151 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1xoyA16 LYS 151 HD2 -0.04 -0.00 -0.19 -0.04 1.69 1.41 1xoyA16 LYS 151 HD3 -0.06 0.03 -0.16 -0.04 1.68 1.45 1xoyA16 LYS 151 HE2 -0.02 -0.09 -0.08 -0.04 2.99 2.77 1xoyA16 LYS 151 HE3 -0.02 0.06 -0.11 -0.04 2.99 2.88 1xoyA16 VAL 152 H -0.02 0.45 0.22 -0.55 8.24 8.33 1xoyA16 VAL 152 HA 0.01 0.18 1.03 -0.75 4.13 4.60 1xoyA16 VAL 152 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 1xoyA16 VAL 152 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.71 1xoyA16 VAL 152 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 1xoyA16 GLN 153 H 0.02 0.57 0.43 -0.55 8.47 8.94 1xoyA16 GLN 153 HA 0.01 0.05 0.81 -0.75 4.36 4.48 1xoyA16 GLN 153 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.05 1xoyA16 GLN 153 HB3 0.02 -0.03 -0.48 -0.04 2.02 1.49 1xoyA16 GLN 153 HG2 0.02 0.02 -0.10 -0.04 2.40 2.30 1xoyA16 GLN 153 HG3 0.02 0.07 -0.35 -0.04 2.39 2.09 1xoyA16 GLN 153 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1xoyA16 GLN 153 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 1xoyA16 LYS 154 H 0.03 0.31 0.17 -0.55 8.42 8.38 1xoyA16 LYS 154 HA 0.05 0.40 0.45 -0.75 4.32 4.46 1xoyA16 LYS 154 HB2 0.05 0.05 -0.03 -0.04 1.87 1.90 1xoyA16 LYS 154 HB3 0.04 0.19 -0.12 -0.04 1.79 1.85 1xoyA16 LYS 154 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1xoyA16 LYS 154 HG3 0.03 -0.12 -0.09 -0.04 1.46 1.24 1xoyA16 LYS 154 HD2 0.01 -0.02 -0.23 -0.04 1.69 1.41 1xoyA16 LYS 154 HD3 0.01 -0.01 -0.25 -0.04 1.68 1.40 1xoyA16 LYS 154 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.87 1xoyA16 LYS 154 HE3 0.05 0.00 -0.13 -0.04 2.99 2.88 1xoyA16 ILE 155 H 0.06 0.30 0.15 -0.55 8.25 8.22 1xoyA16 ILE 155 HA 0.04 0.12 1.02 -0.75 4.18 4.61 1xoyA16 ILE 155 HB 0.06 0.01 0.14 -0.04 1.89 2.05 1xoyA16 ILE 155 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.45 1xoyA16 ILE 155 HG13 0.08 0.01 -0.04 -0.04 1.21 1.21 1xoyA16 ILE 155 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 1xoyA16 ILE 155 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.72 1xoyA16 ALA 156 H -0.04 0.50 0.12 -0.55 8.40 8.44 1xoyA16 ALA 156 HA -0.07 0.16 0.80 -0.75 4.34 4.48 1xoyA16 ALA 156 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.20 1xoyA16 LEU 157 H -0.17 0.13 0.21 -0.55 8.37 7.99 1xoyA16 LEU 157 HA -0.21 0.13 1.08 -0.75 4.35 4.60 1xoyA16 LEU 157 HB2 -0.10 -0.05 -0.00 -0.04 1.64 1.45 1xoyA16 LEU 157 HB3 -0.11 0.17 0.11 -0.04 1.64 1.77 1xoyA16 LEU 157 HG -0.20 0.02 -0.11 -0.04 1.64 1.32 1xoyA16 LEU 157 HD13 -0.30 0.03 -0.15 -0.04 0.93 0.47 1xoyA16 LEU 157 HD23 -0.12 -0.04 -0.24 -0.04 0.89 0.45 1xoyA16 TYR 158 H -0.01 0.74 0.13 -0.55 8.29 8.61 1xoyA16 TYR 158 HA 0.04 0.27 1.11 -0.75 4.56 5.23 1xoyA16 TYR 158 HB2 0.05 -0.09 -0.08 -0.04 3.06 2.90 1xoyA16 TYR 158 HB3 0.02 0.08 -0.22 -0.04 2.98 2.82 1xoyA16 TYR 158 HD2 0.00 -0.06 -0.44 -0.04 7.15 6.60 1xoyA16 TYR 158 HE2 -0.01 -0.00 -0.21 -0.04 6.85 6.58 1xoyA16 GLY 159 H 0.16 0.77 0.27 -0.55 8.43 9.08 1xoyA16 GLY 159 HA2 0.02 0.10 1.04 -0.51 4.01 4.66 1xoyA16 GLY 159 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 1xoyA16 SER 160 H -0.07 0.81 0.21 -0.55 8.46 8.87 1xoyA16 SER 160 HA -0.05 0.06 1.01 -0.75 4.49 4.76 1xoyA16 SER 160 HB2 -0.09 0.02 0.05 -0.04 3.95 3.90 1xoyA16 SER 160 HB3 -0.17 0.08 -0.12 -0.04 3.93 3.68 1xoyA16 THR 161 H -0.04 0.14 0.03 -0.55 8.28 7.86 1xoyA16 THR 161 HA -0.11 0.20 0.78 -0.75 4.39 4.51 1xoyA16 THR 161 HB -0.07 0.06 0.07 -0.04 4.32 4.34 1xoyA16 THR 161 HG23 -0.37 0.02 -0.08 -0.04 1.22 0.75