============================================================================= 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 2.857 -8.666 -12.284 -99.200 -91.000 TRP 22 1.040 -6.074 -7.770 -6.515 -99.200 -91.000 TRP6 22 1.020 -5.619 -6.043 -5.009 -99.200 -91.000 HIS 34 0.900 -16.124 4.981 3.181 -99.200 -91.000 TYR 44 0.840 -14.395 -2.858 -6.255 -99.200 -91.000 TYR 63 0.840 0.291 -11.145 4.798 -99.200 -91.000 PHE 66 1.000 3.349 -15.167 -4.340 -99.200 -91.000 HIS 73 0.900 12.725 0.828 -8.770 -99.200 -91.000 PHE 75 1.000 6.244 4.467 -1.155 -99.200 -91.000 PHE 90 1.000 6.614 0.756 2.135 -99.200 -91.000 PHE 91 1.000 5.437 -4.965 9.146 -99.200 -91.000 HIS 96 0.900 -1.634 -11.280 10.873 -99.200 -91.000 PHE 99 1.000 -3.092 -0.909 15.438 -99.200 -91.000 PHE 105 1.000 8.293 -3.471 11.188 -99.200 -91.000 TYR 127 0.840 14.903 -3.630 -7.609 -99.200 -91.000 PHE 130 1.000 10.233 -4.434 -0.197 -99.200 -91.000 PHE 139 1.000 2.073 0.562 11.807 -99.200 -91.000 TYR 158 0.840 2.624 1.904 -9.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoyA17 SER 1 HA 0.04 -0.12 0.25 -0.75 4.49 3.91 1xoyA17 SER 1 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.88 1xoyA17 SER 1 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 1xoyA17 SER 2 H 0.08 0.10 0.12 -0.55 8.46 8.22 1xoyA17 SER 2 HA 0.08 0.12 0.57 -0.75 4.49 4.51 1xoyA17 SER 2 HB2 0.11 0.02 0.19 -0.04 3.95 4.23 1xoyA17 SER 2 HB3 0.27 -0.10 0.20 -0.04 3.93 4.26 1xoyA17 ALA 3 H 0.23 0.14 0.07 -0.55 8.40 8.29 1xoyA17 ALA 3 HA -0.04 0.18 0.28 -0.75 4.34 4.00 1xoyA17 ALA 3 HB3 -0.48 0.02 0.05 -0.04 1.41 0.95 1xoyA17 GLU 4 H 0.07 0.15 -0.08 -0.55 8.60 8.20 1xoyA17 GLU 4 HA 0.14 0.13 0.31 -0.75 4.29 4.12 1xoyA17 GLU 4 HB2 0.03 -0.01 0.23 -0.04 2.09 2.31 1xoyA17 GLU 4 HB3 -0.00 0.16 0.17 -0.04 1.99 2.27 1xoyA17 GLU 4 HG2 0.15 0.25 0.05 -0.04 2.34 2.74 1xoyA17 GLU 4 HG3 0.16 -0.45 0.20 -0.04 2.34 2.21 1xoyA17 SER 5 H 0.03 0.38 0.29 -0.55 8.46 8.62 1xoyA17 SER 5 HA -0.04 0.08 0.40 -0.75 4.49 4.18 1xoyA17 SER 5 HB2 -0.02 -0.00 -0.12 -0.04 3.95 3.77 1xoyA17 SER 5 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.82 1xoyA17 ALA 6 H -0.03 0.22 0.09 -0.55 8.40 8.14 1xoyA17 ALA 6 HA -0.01 0.15 1.07 -0.75 4.34 4.80 1xoyA17 ALA 6 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 1xoyA17 SER 7 H 0.03 0.23 0.13 -0.55 8.46 8.31 1xoyA17 SER 7 HA 0.03 0.15 0.90 -0.75 4.49 4.81 1xoyA17 SER 7 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 1xoyA17 SER 7 HB3 0.02 0.02 0.02 -0.04 3.93 3.94 1xoyA17 GLN 8 H 0.03 0.11 0.11 -0.55 8.47 8.17 1xoyA17 GLN 8 HA 0.03 -0.01 0.37 -0.75 4.36 3.99 1xoyA17 GLN 8 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 1xoyA17 GLN 8 HB3 0.10 0.19 0.25 -0.04 2.02 2.52 1xoyA17 GLN 8 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.31 1xoyA17 GLN 8 HG3 0.00 -0.06 -0.06 -0.04 2.39 2.24 1xoyA17 GLN 8 HE21 -0.01 -0.14 -0.12 -0.04 6.97 6.66 1xoyA17 GLN 8 HE22 0.00 0.59 0.12 -0.04 7.69 8.37 1xoyA17 ILE 9 H 0.03 0.11 0.05 -0.55 8.25 7.88 1xoyA17 ILE 9 HA 0.05 0.38 1.13 -0.75 4.18 4.99 1xoyA17 ILE 9 HB 0.02 0.00 0.13 -0.04 1.89 2.01 1xoyA17 ILE 9 HG12 0.06 -0.05 -0.40 -0.04 1.49 1.06 1xoyA17 ILE 9 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 1xoyA17 ILE 9 HG23 0.04 -0.04 -0.04 -0.04 0.93 0.84 1xoyA17 ILE 9 HD13 0.17 0.06 -0.28 -0.04 0.88 0.79 1xoyA17 PRO 10 HA -0.05 0.15 0.43 -0.51 4.44 4.47 1xoyA17 PRO 10 HB2 -0.09 0.03 0.15 -0.04 2.28 2.33 1xoyA17 PRO 10 HB3 -0.10 0.07 0.05 -0.04 2.02 2.00 1xoyA17 PRO 10 HG2 -0.14 -0.17 -0.02 -0.04 2.03 1.66 1xoyA17 PRO 10 HG3 -0.25 0.11 0.06 -0.04 2.03 1.91 1xoyA17 PRO 10 HD2 -0.10 0.13 0.15 -0.04 3.68 3.82 1xoyA17 PRO 10 HD3 -0.18 0.38 0.07 -0.04 3.65 3.87 1xoyA17 LYS 11 H -0.02 0.06 -0.88 -0.55 8.42 7.03 1xoyA17 LYS 11 HA -0.01 0.02 0.15 -0.75 4.32 3.73 1xoyA17 LYS 11 HB2 -0.02 0.18 -0.02 -0.04 1.87 1.96 1xoyA17 LYS 11 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.89 1xoyA17 LYS 11 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 1xoyA17 LYS 11 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1xoyA17 LYS 11 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1xoyA17 LYS 11 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1xoyA17 LYS 11 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1xoyA17 LYS 11 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1xoyA17 GLY 12 H -0.06 -0.05 -0.65 -0.55 8.43 7.13 1xoyA17 GLY 12 HA2 -0.07 0.17 0.69 -0.51 4.01 4.29 1xoyA17 GLY 12 HA3 -0.09 -0.05 0.27 -0.51 4.01 3.63 1xoyA17 GLN 13 H -0.07 0.04 0.03 -0.55 8.47 7.93 1xoyA17 GLN 13 HA -0.01 0.25 0.83 -0.75 4.36 4.68 1xoyA17 GLN 13 HB2 0.11 -0.04 -0.04 -0.04 2.15 2.14 1xoyA17 GLN 13 HB3 0.09 0.15 0.24 -0.04 2.02 2.46 1xoyA17 GLN 13 HG2 -0.22 -0.04 -0.20 -0.04 2.40 1.90 1xoyA17 GLN 13 HG3 -0.09 -0.05 -0.20 -0.04 2.39 2.01 1xoyA17 GLN 13 HE21 -0.22 -0.05 -0.60 -0.04 6.97 6.06 1xoyA17 GLN 13 HE22 -0.23 0.01 -0.14 -0.04 7.69 7.30 1xoyA17 VAL 14 H 0.14 0.63 0.34 -0.55 8.24 8.80 1xoyA17 VAL 14 HA 0.15 0.20 0.85 -0.75 4.13 4.57 1xoyA17 VAL 14 HB 0.10 -0.01 0.00 -0.04 2.12 2.18 1xoyA17 VAL 14 HG13 0.11 0.02 -0.07 -0.04 0.97 0.99 1xoyA17 VAL 14 HG23 0.30 0.06 -0.22 -0.04 0.95 1.05 1xoyA17 ASP 15 H 0.10 0.17 0.08 -0.55 8.40 8.19 1xoyA17 ASP 15 HA -0.48 0.27 0.82 -0.75 4.63 4.49 1xoyA17 ASP 15 HB2 0.18 0.19 0.03 -0.04 2.71 3.07 1xoyA17 ASP 15 HB3 -0.01 -0.15 0.30 -0.04 2.70 2.80 1xoyA17 LEU 16 H -0.20 0.76 0.41 -0.55 8.37 8.80 1xoyA17 LEU 16 HA 0.21 0.05 0.33 -0.75 4.35 4.18 1xoyA17 LEU 16 HB2 -0.05 0.15 -0.15 -0.04 1.64 1.55 1xoyA17 LEU 16 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.56 1xoyA17 LEU 16 HG 0.18 0.03 -0.18 -0.04 1.64 1.62 1xoyA17 LEU 16 HD13 0.21 -0.00 -0.26 -0.04 0.93 0.84 1xoyA17 LEU 16 HD23 0.01 0.01 -0.44 -0.04 0.89 0.43 1xoyA17 LEU 17 H -0.07 0.11 -0.54 -0.55 8.37 7.33 1xoyA17 LEU 17 HA 0.33 0.07 0.51 -0.75 4.35 4.51 1xoyA17 LEU 17 HB2 0.09 -0.03 0.19 -0.04 1.64 1.85 1xoyA17 LEU 17 HB3 0.07 0.11 0.20 -0.04 1.64 1.98 1xoyA17 LEU 17 HG 0.36 0.13 0.16 -0.04 1.64 2.25 1xoyA17 LEU 17 HD13 0.01 -0.01 0.09 -0.04 0.93 0.98 1xoyA17 LEU 17 HD23 0.16 -0.11 0.10 -0.04 0.89 1.00 1xoyA17 ASP 18 H -0.06 0.41 -0.19 -0.55 8.40 8.01 1xoyA17 ASP 18 HA -0.02 -0.10 0.38 -0.75 4.63 4.14 1xoyA17 ASP 18 HB2 -0.17 -0.06 -0.30 -0.04 2.71 2.14 1xoyA17 ASP 18 HB3 -0.50 0.14 -0.01 -0.04 2.70 2.29 1xoyA17 PHE 19 H -0.02 0.25 -0.87 -0.55 8.34 7.14 1xoyA17 PHE 19 HA -0.01 0.19 0.80 -0.75 4.62 4.85 1xoyA17 PHE 19 HB2 -0.02 0.02 0.03 -0.04 3.15 3.15 1xoyA17 PHE 19 HB3 0.01 -0.05 0.19 -0.04 3.06 3.17 1xoyA17 PHE 19 HD2 0.01 -0.00 -0.15 -0.04 7.28 7.10 1xoyA17 PHE 19 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.19 1xoyA17 PHE 19 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.18 1xoyA17 ILE 20 H -0.05 0.42 -0.30 -0.55 8.25 7.76 1xoyA17 ILE 20 HA -0.31 0.14 1.01 -0.75 4.18 4.27 1xoyA17 ILE 20 HB -1.37 0.12 0.12 -0.04 1.89 0.72 1xoyA17 ILE 20 HG12 -0.28 -0.01 -0.13 -0.04 1.49 1.03 1xoyA17 ILE 20 HG13 -0.14 0.36 -0.04 -0.04 1.21 1.35 1xoyA17 ILE 20 HG23 -1.41 -0.04 0.00 -0.04 0.93 -0.56 1xoyA17 ILE 20 HD13 -0.16 -0.04 -0.07 -0.04 0.88 0.58 1xoyA17 ASP 21 H -0.38 0.59 0.09 -0.55 8.40 8.15 1xoyA17 ASP 21 HA -0.16 0.12 0.38 -0.75 4.63 4.21 1xoyA17 ASP 21 HB2 -0.20 0.44 -0.12 -0.04 2.71 2.78 1xoyA17 ASP 21 HB3 -0.17 -0.10 0.10 -0.04 2.70 2.49 1xoyA17 TRP 22 H -0.46 0.11 -0.07 -0.55 7.97 7.00 1xoyA17 TRP 22 HA -0.01 -0.01 0.23 -0.75 4.62 4.08 1xoyA17 TRP 22 HB2 -0.01 0.18 -0.05 -0.04 3.23 3.30 1xoyA17 TRP 22 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 1xoyA17 TRP 22 HD1 -0.01 -0.12 -0.21 -0.04 7.22 6.83 1xoyA17 TRP 22 HE1 -0.03 0.38 0.00 -0.04 10.20 10.52 1xoyA17 TRP 22 HE3 -0.02 0.00 -0.01 -0.04 7.59 7.52 1xoyA17 TRP 22 HZ2 -0.02 -0.04 0.08 -0.04 7.44 7.42 1xoyA17 TRP 22 HZ3 -0.01 -0.05 -0.08 -0.04 7.13 6.95 1xoyA17 TRP 22 HH2 -0.01 0.08 -0.08 -0.04 7.19 7.14 1xoyA17 SER 23 H 0.08 0.31 -0.86 -0.55 8.46 7.46 1xoyA17 SER 23 HA 0.09 0.14 0.43 -0.75 4.49 4.39 1xoyA17 SER 23 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 1xoyA17 SER 23 HB3 0.02 -0.08 0.01 -0.04 3.93 3.83 1xoyA17 GLY 24 H 0.03 -0.09 -0.27 -0.55 8.43 7.56 1xoyA17 GLY 24 HA2 0.03 0.20 0.66 -0.51 4.01 4.40 1xoyA17 GLY 24 HA3 0.04 -0.08 0.29 -0.51 4.01 3.75 1xoyA17 VAL 25 H 0.04 -0.04 0.05 -0.55 8.24 7.74 1xoyA17 VAL 25 HA 0.08 0.03 0.51 -0.75 4.13 4.00 1xoyA17 VAL 25 HB 0.15 -0.03 -0.03 -0.04 2.12 2.17 1xoyA17 VAL 25 HG13 0.08 -0.05 0.05 -0.04 0.97 1.00 1xoyA17 VAL 25 HG23 0.20 0.04 -0.16 -0.04 0.95 0.99 1xoyA17 GLU 26 H 0.14 0.48 0.27 -0.55 8.60 8.95 1xoyA17 GLU 26 HA 0.04 0.26 0.86 -0.75 4.29 4.70 1xoyA17 GLU 26 HB2 0.02 0.06 -0.10 -0.04 2.09 2.02 1xoyA17 GLU 26 HB3 0.11 -0.04 0.11 -0.04 1.99 2.14 1xoyA17 GLU 26 HG2 -0.01 -0.10 -0.30 -0.04 2.34 1.88 1xoyA17 GLU 26 HG3 -0.04 0.09 -0.04 -0.04 2.34 2.31 1xoyA17 CYS 27 H 0.02 0.36 0.18 -0.55 8.50 8.51 1xoyA17 CYS 27 HA 0.03 0.09 0.99 -0.75 4.58 4.94 1xoyA17 CYS 27 HB2 0.06 0.05 -0.08 -0.04 2.97 2.96 1xoyA17 CYS 27 HB3 0.04 0.04 0.03 -0.04 2.97 3.03 1xoyA17 LEU 28 H -0.01 0.60 0.25 -0.55 8.37 8.66 1xoyA17 LEU 28 HA -0.09 0.12 0.46 -0.75 4.35 4.09 1xoyA17 LEU 28 HB2 -0.15 -0.02 0.02 -0.04 1.64 1.45 1xoyA17 LEU 28 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.63 1xoyA17 LEU 28 HG -0.02 0.04 -0.10 -0.04 1.64 1.53 1xoyA17 LEU 28 HD13 -0.13 0.02 0.05 -0.04 0.93 0.83 1xoyA17 LEU 28 HD23 -0.65 -0.03 -0.04 -0.04 0.89 0.14 1xoyA17 ASN 29 H 0.04 0.04 -0.09 -0.55 8.53 7.97 1xoyA17 ASN 29 HA 0.09 0.21 0.74 -0.75 4.76 5.05 1xoyA17 ASN 29 HB2 0.07 -0.09 0.20 -0.04 2.88 3.02 1xoyA17 ASN 29 HB3 0.08 -0.08 0.15 -0.04 2.79 2.90 1xoyA17 ASN 29 HD21 0.13 -0.13 0.08 -0.04 7.03 7.08 1xoyA17 ASN 29 HD22 0.24 0.55 0.19 -0.04 7.74 8.69 1xoyA17 GLN 30 H 0.05 0.05 0.06 -0.55 8.47 8.08 1xoyA17 GLN 30 HA 0.04 -0.05 0.29 -0.75 4.36 3.89 1xoyA17 GLN 30 HB2 0.03 -0.13 -0.15 -0.04 2.15 1.86 1xoyA17 GLN 30 HB3 0.02 0.33 -0.10 -0.04 2.02 2.23 1xoyA17 GLN 30 HG2 0.01 0.08 0.09 -0.04 2.40 2.54 1xoyA17 GLN 30 HG3 0.02 0.06 0.21 -0.04 2.39 2.63 1xoyA17 GLN 30 HE21 0.03 0.08 0.08 -0.04 6.97 7.11 1xoyA17 GLN 30 HE22 0.04 -0.02 0.08 -0.04 7.69 7.74 1xoyA17 SER 31 H 0.05 -0.16 -0.32 -0.55 8.46 7.48 1xoyA17 SER 31 HA 0.02 0.28 0.34 -0.75 4.49 4.38 1xoyA17 SER 31 HB2 0.03 0.04 0.03 -0.04 3.95 4.00 1xoyA17 SER 31 HB3 0.04 0.28 -0.06 -0.04 3.93 4.16 1xoyA17 SER 32 H 0.04 -0.06 0.18 -0.55 8.46 8.07 1xoyA17 SER 32 HA 0.02 0.11 0.22 -0.75 4.49 4.09 1xoyA17 SER 32 HB2 0.04 0.14 0.09 -0.04 3.95 4.19 1xoyA17 SER 32 HB3 0.03 -0.14 0.26 -0.04 3.93 4.05 1xoyA17 SER 33 H 0.04 0.08 -0.20 -0.55 8.46 7.83 1xoyA17 SER 33 HA -0.04 0.15 0.43 -0.75 4.49 4.28 1xoyA17 SER 33 HB2 -0.03 0.23 0.04 -0.04 3.95 4.15 1xoyA17 SER 33 HB3 -0.06 -0.16 0.02 -0.04 3.93 3.69 1xoyA17 HIS 34 H 0.10 0.06 0.15 -0.55 8.41 8.18 1xoyA17 HIS 34 HA 0.02 0.12 0.56 -0.75 4.63 4.58 1xoyA17 HIS 34 HB2 0.02 -0.19 0.20 -0.04 3.26 3.25 1xoyA17 HIS 34 HB3 0.02 0.68 0.32 -0.04 3.20 4.17 1xoyA17 HIS 34 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 1xoyA17 HIS 34 HE1 0.02 0.13 0.02 -0.04 7.75 7.87 1xoyA17 SER 35 H 0.10 0.14 0.24 -0.55 8.46 8.40 1xoyA17 SER 35 HA 0.05 0.17 0.65 -0.75 4.49 4.59 1xoyA17 SER 35 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1xoyA17 SER 35 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1xoyA17 LEU 36 H 0.03 0.20 0.14 -0.55 8.37 8.20 1xoyA17 LEU 36 HA 0.05 0.04 0.32 -0.75 4.35 4.01 1xoyA17 LEU 36 HB2 0.05 -0.08 0.08 -0.04 1.64 1.65 1xoyA17 LEU 36 HB3 0.05 0.13 0.14 -0.04 1.64 1.91 1xoyA17 LEU 36 HG 0.08 0.02 -0.19 -0.04 1.64 1.51 1xoyA17 LEU 36 HD13 0.15 0.02 -0.32 -0.04 0.93 0.74 1xoyA17 LEU 36 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1xoyA17 PRO 37 HA -0.08 0.03 0.32 -0.51 4.44 4.20 1xoyA17 PRO 37 HB2 -0.43 0.09 -0.03 -0.04 2.28 1.86 1xoyA17 PRO 37 HB3 -0.12 0.12 0.10 -0.04 2.02 2.08 1xoyA17 PRO 37 HG2 -0.13 0.02 -0.02 -0.04 2.03 1.86 1xoyA17 PRO 37 HG3 -0.07 0.17 0.05 -0.04 2.03 2.14 1xoyA17 PRO 37 HD2 -0.01 -0.05 0.07 -0.04 3.68 3.65 1xoyA17 PRO 37 HD3 0.02 0.22 0.13 -0.04 3.65 3.98 1xoyA17 ASN 38 H -0.07 0.11 -0.82 -0.55 8.53 7.20 1xoyA17 ASN 38 HA 0.01 0.08 0.19 -0.75 4.76 4.29 1xoyA17 ASN 38 HB2 0.05 0.34 -0.21 -0.04 2.88 3.02 1xoyA17 ASN 38 HB3 0.10 -0.05 -0.18 -0.04 2.79 2.63 1xoyA17 ASN 38 HD21 0.14 -0.05 0.11 -0.04 7.03 7.19 1xoyA17 ASN 38 HD22 0.07 0.06 0.07 -0.04 7.74 7.90 1xoyA17 ALA 39 H 0.00 0.45 -0.40 -0.55 8.40 7.91 1xoyA17 ALA 39 HA 0.03 0.32 0.68 -0.75 4.34 4.62 1xoyA17 ALA 39 HB3 0.04 -0.09 -0.23 -0.04 1.41 1.08 1xoyA17 LEU 40 H -0.07 0.26 -0.37 -0.55 8.37 7.65 1xoyA17 LEU 40 HA 0.08 0.20 1.17 -0.75 4.35 5.05 1xoyA17 LEU 40 HB2 0.14 -0.05 -0.01 -0.04 1.64 1.68 1xoyA17 LEU 40 HB3 0.54 -0.00 -0.04 -0.04 1.64 2.10 1xoyA17 LEU 40 HG 0.24 0.17 0.04 -0.04 1.64 2.05 1xoyA17 LEU 40 HD13 0.11 0.04 -0.37 -0.04 0.93 0.67 1xoyA17 LEU 40 HD23 0.26 -0.03 -0.12 -0.04 0.89 0.97 1xoyA17 LYS 41 H -0.46 0.36 0.23 -0.55 8.42 8.00 1xoyA17 LYS 41 HA -1.34 0.11 0.45 -0.75 4.32 2.79 1xoyA17 LYS 41 HB2 -1.06 0.07 0.10 -0.04 1.87 0.93 1xoyA17 LYS 41 HB3 -1.55 -0.07 0.10 -0.04 1.79 0.23 1xoyA17 LYS 41 HG2 -0.67 0.20 0.15 -0.04 1.46 1.10 1xoyA17 LYS 41 HG3 -0.36 0.05 -0.11 -0.04 1.46 0.99 1xoyA17 LYS 41 HD2 -0.43 -0.06 0.02 -0.04 1.69 1.18 1xoyA17 LYS 41 HD3 -0.77 -0.02 -0.05 -0.04 1.68 0.80 1xoyA17 LYS 41 HE2 -0.23 0.08 -0.03 -0.04 2.99 2.77 1xoyA17 LYS 41 HE3 -0.42 -0.05 -0.04 -0.04 2.99 2.44 1xoyA17 GLN 42 H -0.37 0.23 0.24 -0.55 8.47 8.02 1xoyA17 GLN 42 HA -0.07 0.03 0.33 -0.75 4.36 3.89 1xoyA17 GLN 42 HB2 -0.08 0.09 0.21 -0.04 2.15 2.33 1xoyA17 GLN 42 HB3 -0.08 0.04 0.04 -0.04 2.02 1.97 1xoyA17 GLN 42 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 1xoyA17 GLN 42 HG3 -0.02 -0.08 -0.15 -0.04 2.39 2.10 1xoyA17 GLN 42 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 1xoyA17 GLN 42 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.55 1xoyA17 GLY 43 H -0.03 0.18 0.02 -0.55 8.43 8.05 1xoyA17 GLY 43 HA2 -0.08 -0.00 0.31 -0.51 4.01 3.73 1xoyA17 GLY 43 HA3 -0.10 0.21 0.81 -0.51 4.01 4.42 1xoyA17 TYR 44 H 0.19 0.39 -0.41 -0.55 8.29 7.91 1xoyA17 TYR 44 HA -0.05 0.06 0.58 -0.75 4.56 4.40 1xoyA17 TYR 44 HB2 -0.12 0.15 0.08 -0.04 3.06 3.12 1xoyA17 TYR 44 HB3 -0.05 0.01 0.07 -0.04 2.98 2.97 1xoyA17 TYR 44 HD2 -0.10 0.05 -0.14 -0.04 7.15 6.92 1xoyA17 TYR 44 HE2 -0.07 0.00 -0.06 -0.04 6.85 6.68 1xoyA17 ARG 45 H 0.05 0.29 -0.13 -0.55 8.46 8.12 1xoyA17 ARG 45 HA 0.04 0.06 0.24 -0.75 4.34 3.93 1xoyA17 ARG 45 HB2 0.03 -0.02 -0.04 -0.04 1.90 1.84 1xoyA17 ARG 45 HB3 0.00 -0.03 -0.54 -0.04 1.80 1.19 1xoyA17 ARG 45 HG2 -0.04 0.06 -0.53 -0.04 1.67 1.12 1xoyA17 ARG 45 HG3 0.00 -0.10 -0.06 -0.04 1.67 1.47 1xoyA17 ARG 45 HD2 0.04 0.06 -0.07 -0.04 3.22 3.20 1xoyA17 ARG 45 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1xoyA17 GLU 46 H 0.03 0.35 0.38 -0.55 8.60 8.81 1xoyA17 GLU 46 HA 0.02 -0.09 0.25 -0.75 4.29 3.72 1xoyA17 GLU 46 HB2 0.01 0.27 0.32 -0.04 2.09 2.65 1xoyA17 GLU 46 HB3 0.00 -0.01 -0.09 -0.04 1.99 1.85 1xoyA17 GLU 46 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 1xoyA17 GLU 46 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1xoyA17 ASP 47 H 0.01 0.07 0.11 -0.55 8.40 8.04 1xoyA17 ASP 47 HA -0.00 0.16 0.56 -0.75 4.63 4.59 1xoyA17 ASP 47 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.59 1xoyA17 ASP 47 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 1xoyA17 GLU 48 H -0.00 0.11 0.07 -0.55 8.60 8.22 1xoyA17 GLU 48 HA 0.00 0.10 0.61 -0.75 4.29 4.25 1xoyA17 GLU 48 HB2 -0.00 0.16 -0.26 -0.04 2.09 1.94 1xoyA17 GLU 48 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1xoyA17 GLU 48 HG2 0.00 -0.05 -0.19 -0.04 2.34 2.06 1xoyA17 GLU 48 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1xoyA17 GLY 49 H 0.02 0.27 0.17 -0.55 8.43 8.34 1xoyA17 GLY 49 HA2 0.04 0.11 0.55 -0.51 4.01 4.20 1xoyA17 GLY 49 HA3 0.05 0.05 0.37 -0.51 4.01 3.97 1xoyA17 LEU 50 H 0.06 0.14 0.21 -0.55 8.37 8.25 1xoyA17 LEU 50 HA 0.26 0.11 0.88 -0.75 4.35 4.85 1xoyA17 LEU 50 HB2 0.15 -0.02 0.11 -0.04 1.64 1.83 1xoyA17 LEU 50 HB3 0.12 -0.01 0.12 -0.04 1.64 1.83 1xoyA17 LEU 50 HG 0.06 -0.07 0.17 -0.04 1.64 1.77 1xoyA17 LEU 50 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 1xoyA17 LEU 50 HD23 0.16 -0.00 0.03 -0.04 0.89 1.03 1xoyA17 ASN 51 H 0.13 0.29 0.30 -0.55 8.53 8.70 1xoyA17 ASN 51 HA 0.03 0.20 0.12 -0.75 4.76 4.35 1xoyA17 ASN 51 HB2 -0.04 0.20 -0.05 -0.04 2.88 2.95 1xoyA17 ASN 51 HB3 -0.04 0.07 -0.10 -0.04 2.79 2.67 1xoyA17 ASN 51 HD21 -0.10 -0.03 -0.24 -0.04 7.03 6.63 1xoyA17 ASN 51 HD22 -0.22 -0.01 -0.18 -0.04 7.74 7.28 1xoyA17 LEU 52 H 0.02 0.67 0.16 -0.55 8.37 8.67 1xoyA17 LEU 52 HA 0.07 0.16 0.77 -0.75 4.35 4.60 1xoyA17 LEU 52 HB2 0.05 0.14 0.00 -0.04 1.64 1.79 1xoyA17 LEU 52 HB3 0.04 0.02 0.12 -0.04 1.64 1.78 1xoyA17 LEU 52 HG 0.05 -0.03 -0.38 -0.04 1.64 1.24 1xoyA17 LEU 52 HD13 0.06 -0.04 -0.36 -0.04 0.93 0.55 1xoyA17 LEU 52 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.78 1xoyA17 GLU 53 H 0.09 0.26 -0.05 -0.55 8.60 8.35 1xoyA17 GLU 53 HA 0.02 0.43 1.11 -0.75 4.29 5.09 1xoyA17 GLU 53 HB2 -0.00 0.03 -0.25 -0.04 2.09 1.83 1xoyA17 GLU 53 HB3 -0.06 -0.06 -0.17 -0.04 1.99 1.65 1xoyA17 GLU 53 HG2 -0.15 0.01 -0.08 -0.04 2.34 2.08 1xoyA17 GLU 53 HG3 0.11 -0.09 -0.06 -0.04 2.34 2.26 1xoyA17 SER 54 H 0.03 0.60 0.16 -0.55 8.46 8.71 1xoyA17 SER 54 HA 0.06 -0.05 0.95 -0.75 4.49 4.70 1xoyA17 SER 54 HB2 0.06 0.18 0.05 -0.04 3.95 4.20 1xoyA17 SER 54 HB3 0.06 -0.11 -0.03 -0.04 3.93 3.82 1xoyA17 ASP 55 H 0.05 0.01 0.21 -0.55 8.40 8.12 1xoyA17 ASP 55 HA 0.03 0.27 0.91 -0.75 4.63 5.08 1xoyA17 ASP 55 HB2 0.05 -0.02 -0.07 -0.04 2.71 2.62 1xoyA17 ASP 55 HB3 0.04 -0.07 0.09 -0.04 2.70 2.72 1xoyA17 ALA 56 H 0.03 -0.15 0.19 -0.55 8.40 7.93 1xoyA17 ALA 56 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1xoyA17 ALA 56 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 1xoyA17 ASP 57 H 0.03 -0.04 -0.07 -0.55 8.40 7.78 1xoyA17 ASP 57 HA -0.03 0.25 0.79 -0.75 4.63 4.88 1xoyA17 ASP 57 HB2 0.08 0.02 0.06 -0.04 2.71 2.84 1xoyA17 ASP 57 HB3 -0.03 -0.07 0.11 -0.04 2.70 2.67 1xoyA17 GLU 58 H -0.01 0.21 0.03 -0.55 8.60 8.28 1xoyA17 GLU 58 HA 0.02 0.25 0.72 -0.75 4.29 4.53 1xoyA17 GLU 58 HB2 0.00 -0.12 -0.20 -0.04 2.09 1.73 1xoyA17 GLU 58 HB3 0.00 0.12 -0.55 -0.04 1.99 1.52 1xoyA17 GLU 58 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 1xoyA17 GLU 58 HG3 -0.00 0.10 -0.21 -0.04 2.34 2.19 1xoyA17 GLN 59 H 0.06 0.01 -0.30 -0.55 8.47 7.69 1xoyA17 GLN 59 HA -0.01 0.27 0.76 -0.75 4.36 4.62 1xoyA17 GLN 59 HB2 0.35 -0.11 0.10 -0.04 2.15 2.44 1xoyA17 GLN 59 HB3 0.37 0.07 0.05 -0.04 2.02 2.47 1xoyA17 GLN 59 HG2 0.05 0.30 0.09 -0.04 2.40 2.80 1xoyA17 GLN 59 HG3 0.04 -0.17 -0.03 -0.04 2.39 2.19 1xoyA17 GLN 59 HE21 -0.13 -0.07 0.04 -0.04 6.97 6.76 1xoyA17 GLN 59 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1xoyA17 LEU 60 H -0.05 0.64 0.23 -0.55 8.37 8.64 1xoyA17 LEU 60 HA 0.13 0.12 1.04 -0.75 4.35 4.89 1xoyA17 LEU 60 HB2 0.04 0.04 -0.39 -0.04 1.64 1.29 1xoyA17 LEU 60 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 1xoyA17 LEU 60 HG 0.07 -0.07 -0.03 -0.04 1.64 1.57 1xoyA17 LEU 60 HD13 0.05 0.00 -0.20 -0.04 0.93 0.74 1xoyA17 LEU 60 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.71 1xoyA17 LEU 61 H 0.08 0.10 0.19 -0.55 8.37 8.18 1xoyA17 LEU 61 HA 0.12 0.47 1.22 -0.75 4.35 5.41 1xoyA17 LEU 61 HB2 0.25 0.01 -0.19 -0.04 1.64 1.67 1xoyA17 LEU 61 HB3 -0.06 -0.13 0.06 -0.04 1.64 1.47 1xoyA17 LEU 61 HG 0.11 0.14 -0.12 -0.04 1.64 1.73 1xoyA17 LEU 61 HD13 -0.27 0.02 -0.19 -0.04 0.93 0.45 1xoyA17 LEU 61 HD23 -0.12 -0.02 -0.36 -0.04 0.89 0.36 1xoyA17 ILE 62 H 0.06 0.87 0.42 -0.55 8.25 9.06 1xoyA17 ILE 62 HA 0.05 0.09 1.10 -0.75 4.18 4.67 1xoyA17 ILE 62 HB 0.06 -0.02 0.01 -0.04 1.89 1.90 1xoyA17 ILE 62 HG12 0.08 0.04 -0.13 -0.04 1.49 1.44 1xoyA17 ILE 62 HG13 0.06 -0.06 -0.29 -0.04 1.21 0.88 1xoyA17 ILE 62 HG23 0.08 0.02 -0.11 -0.04 0.93 0.88 1xoyA17 ILE 62 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.69 1xoyA17 TYR 63 H 0.13 0.97 0.38 -0.55 8.29 9.22 1xoyA17 TYR 63 HA -0.04 0.16 1.03 -0.75 4.56 4.95 1xoyA17 TYR 63 HB2 -0.03 -0.05 -0.06 -0.04 3.06 2.88 1xoyA17 TYR 63 HB3 0.00 -0.03 0.13 -0.04 2.98 3.05 1xoyA17 TYR 63 HD2 -0.07 -0.06 -0.26 -0.04 7.15 6.72 1xoyA17 TYR 63 HE2 -0.07 0.01 -0.24 -0.04 6.85 6.51 1xoyA17 ILE 64 H -0.36 0.67 0.28 -0.55 8.25 8.29 1xoyA17 ILE 64 HA -0.08 0.17 1.12 -0.75 4.18 4.64 1xoyA17 ILE 64 HB -0.14 0.06 0.15 -0.04 1.89 1.92 1xoyA17 ILE 64 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 1xoyA17 ILE 64 HG13 -0.02 -0.07 -0.32 -0.04 1.21 0.75 1xoyA17 ILE 64 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.47 1xoyA17 ILE 64 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1xoyA17 PRO 65 HA 0.05 0.23 0.90 -0.51 4.44 5.11 1xoyA17 PRO 65 HB2 0.04 0.17 0.07 -0.04 2.28 2.52 1xoyA17 PRO 65 HB3 0.20 0.05 0.10 -0.04 2.02 2.32 1xoyA17 PRO 65 HG2 -0.04 -0.10 0.17 -0.04 2.03 2.02 1xoyA17 PRO 65 HG3 0.10 0.05 0.11 -0.04 2.03 2.25 1xoyA17 PRO 65 HD2 -0.14 0.02 0.36 -0.04 3.68 3.88 1xoyA17 PRO 65 HD3 0.08 0.25 0.29 -0.04 3.65 4.23 1xoyA17 PHE 66 H 0.47 0.53 0.27 -0.55 8.34 9.06 1xoyA17 PHE 66 HA -0.12 0.10 0.48 -0.75 4.62 4.32 1xoyA17 PHE 66 HB2 -0.06 0.02 0.04 -0.04 3.15 3.11 1xoyA17 PHE 66 HB3 -0.08 -0.01 -0.08 -0.04 3.06 2.85 1xoyA17 PHE 66 HD2 -0.05 -0.06 -0.21 -0.04 7.28 6.92 1xoyA17 PHE 66 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.22 1xoyA17 PHE 66 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1xoyA17 ASN 67 H 0.02 0.56 0.23 -0.55 8.53 8.78 1xoyA17 ASN 67 HA -0.30 0.14 0.77 -0.75 4.76 4.62 1xoyA17 ASN 67 HB2 -0.09 -0.10 -0.86 -0.04 2.88 1.79 1xoyA17 ASN 67 HB3 0.10 -0.02 0.01 -0.04 2.79 2.84 1xoyA17 ASN 67 HD21 0.02 0.12 -0.25 -0.04 7.03 6.88 1xoyA17 ASN 67 HD22 0.04 -0.08 -0.00 -0.04 7.74 7.67 1xoyA17 GLN 68 H 0.12 0.25 0.23 -0.55 8.47 8.52 1xoyA17 GLN 68 HA 0.12 0.14 0.75 -0.75 4.36 4.62 1xoyA17 GLN 68 HB2 0.07 0.06 -0.16 -0.04 2.15 2.09 1xoyA17 GLN 68 HB3 -0.09 -0.04 -0.05 -0.04 2.02 1.80 1xoyA17 GLN 68 HG2 -0.14 0.16 -0.22 -0.04 2.40 2.16 1xoyA17 GLN 68 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1xoyA17 GLN 68 HE21 -0.60 0.01 -0.18 -0.04 6.97 6.15 1xoyA17 GLN 68 HE22 -0.12 -0.04 -0.07 -0.04 7.69 7.42 1xoyA17 VAL 69 H 0.14 0.13 0.12 -0.55 8.24 8.09 1xoyA17 VAL 69 HA -0.03 0.23 0.82 -0.75 4.13 4.39 1xoyA17 VAL 69 HB -0.10 -0.00 0.08 -0.04 2.12 2.06 1xoyA17 VAL 69 HG13 -0.18 0.04 0.00 -0.04 0.97 0.79 1xoyA17 VAL 69 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.00 1xoyA17 ILE 70 H -0.09 0.25 0.30 -0.55 8.25 8.16 1xoyA17 ILE 70 HA -0.12 0.19 0.73 -0.75 4.18 4.23 1xoyA17 ILE 70 HB -0.19 -0.06 -0.25 -0.04 1.89 1.34 1xoyA17 ILE 70 HG12 -0.03 0.11 -0.52 -0.04 1.49 1.00 1xoyA17 ILE 70 HG13 -0.03 -0.09 -0.26 -0.04 1.21 0.80 1xoyA17 ILE 70 HG23 -0.84 0.06 -0.37 -0.04 0.93 -0.26 1xoyA17 ILE 70 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1xoyA17 LYS 71 H 0.01 0.73 0.30 -0.55 8.42 8.90 1xoyA17 LYS 71 HA -0.03 0.22 1.05 -0.75 4.32 4.80 1xoyA17 LYS 71 HB2 0.24 -0.02 0.18 -0.04 1.87 2.24 1xoyA17 LYS 71 HB3 -0.12 0.13 0.03 -0.04 1.79 1.79 1xoyA17 LYS 71 HG2 -0.11 -0.02 0.07 -0.04 1.46 1.37 1xoyA17 LYS 71 HG3 -0.10 0.12 0.01 -0.04 1.46 1.45 1xoyA17 LYS 71 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1xoyA17 LYS 71 HD3 -0.01 -0.21 -0.23 -0.04 1.68 1.19 1xoyA17 LYS 71 HE2 0.12 0.15 0.08 -0.04 2.99 3.30 1xoyA17 LYS 71 HE3 0.14 -0.06 0.00 -0.04 2.99 3.03 1xoyA17 LEU 72 H -0.03 0.27 0.05 -0.55 8.37 8.11 1xoyA17 LEU 72 HA -0.02 0.06 0.66 -0.75 4.35 4.29 1xoyA17 LEU 72 HB2 -0.30 -0.01 -0.03 -0.04 1.64 1.27 1xoyA17 LEU 72 HB3 -0.73 0.01 0.12 -0.04 1.64 1.00 1xoyA17 LEU 72 HG -0.87 -0.04 -0.09 -0.04 1.64 0.60 1xoyA17 LEU 72 HD13 -0.57 0.00 -0.31 -0.04 0.93 0.02 1xoyA17 LEU 72 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 1xoyA17 HIS 73 H 0.17 0.47 0.57 -0.55 8.41 9.07 1xoyA17 HIS 73 HA 0.34 0.15 0.86 -0.75 4.63 5.23 1xoyA17 HIS 73 HB2 0.22 0.01 -0.05 -0.04 3.26 3.40 1xoyA17 HIS 73 HB3 0.10 -0.03 0.00 -0.04 3.20 3.23 1xoyA17 HIS 73 HD2 -0.75 0.03 -0.04 -0.04 6.97 6.16 1xoyA17 HIS 73 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.61 1xoyA17 SER 74 H 0.19 0.75 0.37 -0.55 8.46 9.23 1xoyA17 SER 74 HA 0.17 0.17 0.90 -0.75 4.49 4.97 1xoyA17 SER 74 HB2 0.15 -0.09 -0.18 -0.04 3.95 3.79 1xoyA17 SER 74 HB3 0.01 0.03 -0.35 -0.04 3.93 3.58 1xoyA17 PHE 75 H -0.13 0.69 0.32 -0.55 8.34 8.66 1xoyA17 PHE 75 HA 0.16 0.09 0.96 -0.75 4.62 5.07 1xoyA17 PHE 75 HB2 0.17 0.02 0.02 -0.04 3.15 3.32 1xoyA17 PHE 75 HB3 -0.10 -0.02 -0.26 -0.04 3.06 2.64 1xoyA17 PHE 75 HD2 0.10 -0.02 -0.24 -0.04 7.28 7.08 1xoyA17 PHE 75 HE2 0.14 0.06 -0.21 -0.04 7.38 7.33 1xoyA17 PHE 75 HZ 0.16 -0.03 -0.14 -0.04 7.32 7.27 1xoyA17 ALA 76 H 0.34 0.67 0.33 -0.55 8.40 9.19 1xoyA17 ALA 76 HA 0.01 0.12 0.56 -0.75 4.34 4.28 1xoyA17 ALA 76 HB3 0.18 -0.04 -0.42 -0.04 1.41 1.10 1xoyA17 ILE 77 H 0.11 0.42 0.14 -0.55 8.25 8.37 1xoyA17 ILE 77 HA 0.14 0.29 0.95 -0.75 4.18 4.80 1xoyA17 ILE 77 HB 0.16 -0.00 -0.00 -0.04 1.89 2.00 1xoyA17 ILE 77 HG12 0.21 0.03 -0.05 -0.04 1.49 1.63 1xoyA17 ILE 77 HG13 0.38 -0.14 -0.51 -0.04 1.21 0.90 1xoyA17 ILE 77 HG23 0.09 0.02 0.02 -0.04 0.93 1.02 1xoyA17 ILE 77 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 1xoyA17 LYS 78 H 0.08 0.60 0.38 -0.55 8.42 8.93 1xoyA17 LYS 78 HA 0.05 0.32 1.18 -0.75 4.32 5.11 1xoyA17 LYS 78 HB2 0.05 -0.16 -0.03 -0.04 1.87 1.68 1xoyA17 LYS 78 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1xoyA17 LYS 78 HG2 0.04 0.19 -0.30 -0.04 1.46 1.35 1xoyA17 LYS 78 HG3 0.06 -0.07 -0.24 -0.04 1.46 1.16 1xoyA17 LYS 78 HD2 0.03 -0.10 -0.14 -0.04 1.69 1.45 1xoyA17 LYS 78 HD3 0.02 0.05 -0.05 -0.04 1.68 1.66 1xoyA17 LYS 78 HE2 0.02 0.39 -0.41 -0.04 2.99 2.95 1xoyA17 LYS 78 HE3 0.04 -0.04 -0.13 -0.04 2.99 2.83 1xoyA17 GLY 79 H 0.03 0.50 0.31 -0.55 8.43 8.72 1xoyA17 GLY 79 HA2 0.02 -0.03 0.58 -0.51 4.01 4.07 1xoyA17 GLY 79 HA3 0.02 0.08 0.41 -0.51 4.01 4.01 1xoyA17 PRO 80 HA 0.00 0.20 0.60 -0.51 4.44 4.74 1xoyA17 PRO 80 HB2 -0.00 -0.25 0.04 -0.04 2.28 2.03 1xoyA17 PRO 80 HB3 -0.01 0.14 0.12 -0.04 2.02 2.24 1xoyA17 PRO 80 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1xoyA17 PRO 80 HG3 -0.02 0.13 -0.01 -0.04 2.03 2.10 1xoyA17 PRO 80 HD2 0.00 -0.09 0.30 -0.04 3.68 3.86 1xoyA17 PRO 80 HD3 -0.00 0.26 0.10 -0.04 3.65 3.97 1xoyA17 GLU 81 H 0.00 0.19 0.16 -0.55 8.60 8.40 1xoyA17 GLU 81 HA 0.01 0.13 0.28 -0.75 4.29 3.95 1xoyA17 GLU 81 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1xoyA17 GLU 81 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 1xoyA17 GLU 81 HG2 0.00 -0.12 0.12 -0.04 2.34 2.30 1xoyA17 GLU 81 HG3 0.00 0.04 -0.10 -0.04 2.34 2.25 1xoyA17 GLU 82 H 0.00 -0.09 -0.44 -0.55 8.60 7.52 1xoyA17 GLU 82 HA 0.00 0.22 0.59 -0.75 4.29 4.36 1xoyA17 GLU 82 HB2 0.00 -0.13 0.10 -0.04 2.09 2.02 1xoyA17 GLU 82 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 1xoyA17 GLU 82 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.16 1xoyA17 GLU 82 HG3 0.00 0.04 -0.02 -0.04 2.34 2.31 1xoyA17 GLU 83 H 0.00 -0.02 -0.00 -0.55 8.60 8.03 1xoyA17 GLU 83 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1xoyA17 GLU 83 HB2 0.00 0.01 0.23 -0.04 2.09 2.28 1xoyA17 GLU 83 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1xoyA17 GLU 83 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 1xoyA17 GLU 83 HG3 0.00 0.08 0.07 -0.04 2.34 2.45 1xoyA17 GLY 84 H 0.01 0.18 -0.06 -0.55 8.43 8.01 1xoyA17 GLY 84 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1xoyA17 GLY 84 HA3 0.02 0.09 0.13 -0.51 4.01 3.74 1xoyA17 PRO 85 HA 0.00 -0.05 0.32 -0.51 4.44 4.20 1xoyA17 PRO 85 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 1xoyA17 PRO 85 HB3 0.01 0.00 -0.06 -0.04 2.02 1.92 1xoyA17 PRO 85 HG2 0.04 0.06 -0.01 -0.04 2.03 2.08 1xoyA17 PRO 85 HG3 0.02 0.01 -0.16 -0.04 2.03 1.87 1xoyA17 PRO 85 HD2 0.04 0.10 -0.10 -0.04 3.68 3.69 1xoyA17 PRO 85 HD3 0.02 0.18 0.17 -0.04 3.65 3.99 1xoyA17 LYS 86 H -0.01 0.16 0.47 -0.55 8.42 8.49 1xoyA17 LYS 86 HA 0.04 0.02 0.61 -0.75 4.32 4.23 1xoyA17 LYS 86 HB2 0.02 0.10 -0.02 -0.04 1.87 1.93 1xoyA17 LYS 86 HB3 0.00 0.01 -0.19 -0.04 1.79 1.58 1xoyA17 LYS 86 HG2 0.02 -0.05 -0.22 -0.04 1.46 1.17 1xoyA17 LYS 86 HG3 0.03 0.08 0.02 -0.04 1.46 1.56 1xoyA17 LYS 86 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1xoyA17 LYS 86 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1xoyA17 LYS 86 HE2 0.00 0.14 -0.31 -0.04 2.99 2.78 1xoyA17 LYS 86 HE3 0.01 -0.11 -0.10 -0.04 2.99 2.75 1xoyA17 THR 87 H -0.03 0.54 0.23 -0.55 8.28 8.46 1xoyA17 THR 87 HA -0.03 0.19 0.57 -0.75 4.39 4.37 1xoyA17 THR 87 HB -0.07 -0.29 0.35 -0.04 4.32 4.27 1xoyA17 THR 87 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 1xoyA17 VAL 88 H -0.08 0.77 0.54 -0.55 8.24 8.91 1xoyA17 VAL 88 HA -0.25 0.15 0.99 -0.75 4.13 4.26 1xoyA17 VAL 88 HB -0.64 -0.03 -0.04 -0.04 2.12 1.37 1xoyA17 VAL 88 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.73 1xoyA17 VAL 88 HG23 -0.34 0.06 -0.00 -0.04 0.95 0.63 1xoyA17 LYS 89 H -0.27 0.70 0.44 -0.55 8.42 8.73 1xoyA17 LYS 89 HA -0.20 0.25 0.98 -0.75 4.32 4.61 1xoyA17 LYS 89 HB2 0.28 0.01 0.14 -0.04 1.87 2.26 1xoyA17 LYS 89 HB3 0.13 0.02 0.11 -0.04 1.79 2.00 1xoyA17 LYS 89 HG2 -0.02 0.05 0.08 -0.04 1.46 1.53 1xoyA17 LYS 89 HG3 0.00 -0.06 -0.34 -0.04 1.46 1.02 1xoyA17 LYS 89 HD2 0.38 -0.05 -0.06 -0.04 1.69 1.92 1xoyA17 LYS 89 HD3 0.03 0.06 0.00 -0.04 1.68 1.74 1xoyA17 LYS 89 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1xoyA17 LYS 89 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.86 1xoyA17 PHE 90 H 0.08 0.37 0.33 -0.55 8.34 8.57 1xoyA17 PHE 90 HA 0.20 0.30 1.13 -0.75 4.62 5.50 1xoyA17 PHE 90 HB2 0.18 -0.15 0.11 -0.04 3.15 3.25 1xoyA17 PHE 90 HB3 0.29 0.05 0.01 -0.04 3.06 3.37 1xoyA17 PHE 90 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1xoyA17 PHE 90 HE2 -0.35 -0.01 -0.21 -0.04 7.38 6.77 1xoyA17 PHE 90 HZ -1.75 0.02 -0.19 -0.04 7.32 5.37 1xoyA17 PHE 91 H 0.52 0.57 0.39 -0.55 8.34 9.27 1xoyA17 PHE 91 HA 0.14 0.18 0.92 -0.75 4.62 5.11 1xoyA17 PHE 91 HB2 -0.02 -0.20 0.33 -0.04 3.15 3.22 1xoyA17 PHE 91 HB3 -0.07 -0.01 0.01 -0.04 3.06 2.94 1xoyA17 PHE 91 HD2 -0.22 0.14 -0.11 -0.04 7.28 7.05 1xoyA17 PHE 91 HE2 -0.56 -0.03 -0.15 -0.04 7.38 6.61 1xoyA17 PHE 91 HZ -0.73 0.11 -0.06 -0.04 7.32 6.60 1xoyA17 SER 92 H 0.10 0.28 0.15 -0.55 8.46 8.44 1xoyA17 SER 92 HA 0.18 0.16 0.94 -0.75 4.49 5.02 1xoyA17 SER 92 HB2 -0.57 -0.02 0.08 -0.04 3.95 3.41 1xoyA17 SER 92 HB3 -0.16 0.05 0.25 -0.04 3.93 4.03 1xoyA17 ASN 93 H 0.08 0.42 0.33 -0.55 8.53 8.81 1xoyA17 ASN 93 HA -0.03 0.07 0.30 -0.75 4.76 4.34 1xoyA17 ASN 93 HB2 -0.03 0.20 -0.03 -0.04 2.88 2.97 1xoyA17 ASN 93 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 1xoyA17 ASN 93 HD21 -0.05 0.02 -0.19 -0.04 7.03 6.76 1xoyA17 ASN 93 HD22 -0.03 0.66 0.24 -0.04 7.74 8.56 1xoyA17 LYS 94 H 0.08 -0.05 -0.88 -0.55 8.42 7.03 1xoyA17 LYS 94 HA 0.02 0.12 0.64 -0.75 4.32 4.35 1xoyA17 LYS 94 HB2 0.10 0.10 -0.03 -0.04 1.87 2.00 1xoyA17 LYS 94 HB3 0.27 -0.11 -0.03 -0.04 1.79 1.88 1xoyA17 LYS 94 HG2 0.15 0.01 -0.05 -0.04 1.46 1.53 1xoyA17 LYS 94 HG3 0.03 0.17 -0.19 -0.04 1.46 1.43 1xoyA17 LYS 94 HD2 0.00 -0.20 0.10 -0.04 1.69 1.55 1xoyA17 LYS 94 HD3 0.04 0.05 -0.00 -0.04 1.68 1.73 1xoyA17 LYS 94 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 1xoyA17 LYS 94 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.82 1xoyA17 GLU 95 H -0.03 0.12 0.08 -0.55 8.60 8.22 1xoyA17 GLU 95 HA 0.06 0.04 0.23 -0.75 4.29 3.87 1xoyA17 GLU 95 HB2 -0.17 0.02 -0.13 -0.04 2.09 1.78 1xoyA17 GLU 95 HB3 -0.38 -0.04 0.02 -0.04 1.99 1.55 1xoyA17 GLU 95 HG2 -0.15 0.03 -0.01 -0.04 2.34 2.17 1xoyA17 GLU 95 HG3 -0.10 0.03 0.01 -0.04 2.34 2.23 1xoyA17 HIS 96 H -0.42 0.11 0.01 -0.55 8.41 7.56 1xoyA17 HIS 96 HA -0.35 0.08 0.31 -0.75 4.63 3.91 1xoyA17 HIS 96 HB2 -0.18 -0.01 -0.12 -0.04 3.26 2.91 1xoyA17 HIS 96 HB3 -0.12 -0.00 -0.04 -0.04 3.20 2.99 1xoyA17 HIS 96 HD2 -0.13 -0.03 0.08 -0.04 6.97 6.84 1xoyA17 HIS 96 HE1 -0.17 0.04 -0.03 -0.04 7.75 7.55 1xoyA17 MET 97 H -0.63 0.31 0.14 -0.55 8.47 7.73 1xoyA17 MET 97 HA -0.10 0.10 0.89 -0.75 4.52 4.67 1xoyA17 MET 97 HB2 -0.05 0.01 0.03 -0.04 2.15 2.10 1xoyA17 MET 97 HB3 -0.02 -0.03 -0.18 -0.04 2.03 1.76 1xoyA17 MET 97 HG2 -0.05 -0.03 -0.18 -0.04 2.63 2.33 1xoyA17 MET 97 HG3 -0.17 0.25 -0.21 -0.04 2.56 2.39 1xoyA17 MET 97 HE3 0.12 0.04 -0.06 -0.04 2.10 2.15 1xoyA17 CYS 98 H -0.10 0.18 -0.02 -0.55 8.50 8.01 1xoyA17 CYS 98 HA -0.38 0.16 0.23 -0.75 4.58 3.83 1xoyA17 CYS 98 HB2 -0.09 0.00 0.06 -0.04 2.97 2.90 1xoyA17 CYS 98 HB3 -0.28 -0.11 0.14 -0.04 2.97 2.68 1xoyA17 PHE 99 H -0.48 0.17 0.09 -0.55 8.34 7.56 1xoyA17 PHE 99 HA -0.05 0.11 0.18 -0.75 4.62 4.11 1xoyA17 PHE 99 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1xoyA17 PHE 99 HB3 0.07 0.09 0.01 -0.04 3.06 3.18 1xoyA17 PHE 99 HD2 0.16 0.02 0.01 -0.04 7.28 7.43 1xoyA17 PHE 99 HE2 0.11 0.04 -0.07 -0.04 7.38 7.42 1xoyA17 PHE 99 HZ 0.08 0.04 -0.04 -0.04 7.32 7.35 1xoyA17 SER 100 H 0.12 0.04 -0.18 -0.55 8.46 7.89 1xoyA17 SER 100 HA 0.08 0.19 0.58 -0.75 4.49 4.59 1xoyA17 SER 100 HB2 0.05 -0.03 0.03 -0.04 3.95 3.95 1xoyA17 SER 100 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 1xoyA17 ASN 101 H 0.00 0.09 -0.32 -0.55 8.53 7.75 1xoyA17 ASN 101 HA 0.04 0.11 0.23 -0.75 4.76 4.38 1xoyA17 ASN 101 HB2 -0.04 -0.03 -0.12 -0.04 2.88 2.65 1xoyA17 ASN 101 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 1xoyA17 ASN 101 HD21 0.02 0.05 -0.02 -0.04 7.03 7.03 1xoyA17 ASN 101 HD22 0.01 0.02 -0.04 -0.04 7.74 7.70 1xoyA17 VAL 102 H -0.03 0.38 -0.46 -0.55 8.24 7.58 1xoyA17 VAL 102 HA 0.33 0.03 0.26 -0.75 4.13 4.00 1xoyA17 VAL 102 HB 0.08 -0.01 0.03 -0.04 2.12 2.17 1xoyA17 VAL 102 HG13 -0.89 0.04 -0.19 -0.04 0.97 -0.10 1xoyA17 VAL 102 HG23 -0.05 0.06 -0.18 -0.04 0.95 0.74 1xoyA17 ASN 103 H 0.08 0.19 -0.87 -0.55 8.53 7.38 1xoyA17 ASN 103 HA 0.01 0.16 0.60 -0.75 4.76 4.77 1xoyA17 ASN 103 HB2 0.04 0.08 0.02 -0.04 2.88 2.98 1xoyA17 ASN 103 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 1xoyA17 ASN 103 HD21 0.05 0.45 0.06 -0.04 7.03 7.55 1xoyA17 ASN 103 HD22 0.07 -0.03 0.01 -0.04 7.74 7.75 1xoyA17 ASP 104 H 0.15 0.34 -0.24 -0.55 8.40 8.11 1xoyA17 ASP 104 HA 0.03 0.15 0.73 -0.75 4.63 4.79 1xoyA17 ASP 104 HB2 0.06 -0.06 0.01 -0.04 2.71 2.68 1xoyA17 ASP 104 HB3 0.11 0.07 0.10 -0.04 2.70 2.95 1xoyA17 PHE 105 H 0.36 0.07 -0.08 -0.55 8.34 8.13 1xoyA17 PHE 105 HA -0.03 0.15 0.42 -0.75 4.62 4.41 1xoyA17 PHE 105 HB2 -0.05 0.04 0.00 -0.04 3.15 3.10 1xoyA17 PHE 105 HB3 0.03 -0.07 -0.02 -0.04 3.06 2.96 1xoyA17 PHE 105 HD2 -0.21 0.01 -0.14 -0.04 7.28 6.91 1xoyA17 PHE 105 HE2 -0.49 0.04 -0.03 -0.04 7.38 6.86 1xoyA17 PHE 105 HZ -0.51 -0.06 -0.12 -0.04 7.32 6.59 1xoyA17 PRO 106 HA -0.35 0.19 0.78 -0.51 4.44 4.55 1xoyA17 PRO 106 HB2 -0.10 0.05 0.03 -0.04 2.28 2.22 1xoyA17 PRO 106 HB3 -0.12 0.02 0.09 -0.04 2.02 1.97 1xoyA17 PRO 106 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 1xoyA17 PRO 106 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1xoyA17 PRO 106 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 1xoyA17 PRO 106 HD3 0.02 0.16 0.23 -0.04 3.65 4.03 1xoyA17 PRO 107 HA -0.01 0.14 0.48 -0.51 4.44 4.54 1xoyA17 PRO 107 HB2 -0.03 0.07 -0.01 -0.04 2.28 2.26 1xoyA17 PRO 107 HB3 -0.17 -0.02 0.16 -0.04 2.02 1.95 1xoyA17 PRO 107 HG2 -0.15 -0.01 0.02 -0.04 2.03 1.85 1xoyA17 PRO 107 HG3 -0.22 0.04 0.06 -0.04 2.03 1.86 1xoyA17 PRO 107 HD2 -0.31 0.06 0.22 -0.04 3.68 3.61 1xoyA17 PRO 107 HD3 -0.78 0.29 0.15 -0.04 3.65 3.26 1xoyA17 SER 108 H 0.13 0.68 0.36 -0.55 8.46 9.09 1xoyA17 SER 108 HA -0.07 0.09 0.49 -0.75 4.49 4.23 1xoyA17 SER 108 HB2 0.31 -0.09 0.00 -0.04 3.95 4.13 1xoyA17 SER 108 HB3 -0.33 0.00 0.01 -0.04 3.93 3.57 1xoyA17 ASP 109 H 0.27 0.22 0.10 -0.55 8.40 8.44 1xoyA17 ASP 109 HA 0.10 0.20 0.42 -0.75 4.63 4.59 1xoyA17 ASP 109 HB2 0.15 0.03 -0.15 -0.04 2.71 2.69 1xoyA17 ASP 109 HB3 0.26 -0.00 -0.11 -0.04 2.70 2.80 1xoyA17 THR 110 H 0.12 0.22 0.07 -0.55 8.28 8.15 1xoyA17 THR 110 HA 0.01 0.31 0.88 -0.75 4.39 4.83 1xoyA17 THR 110 HB -0.01 0.04 -0.06 -0.04 4.32 4.25 1xoyA17 THR 110 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1xoyA17 ALA 111 H -0.01 0.41 0.27 -0.55 8.40 8.52 1xoyA17 ALA 111 HA 0.11 0.20 0.99 -0.75 4.34 4.90 1xoyA17 ALA 111 HB3 0.32 0.00 -0.04 -0.04 1.41 1.66 1xoyA17 GLU 112 H 0.12 0.18 0.18 -0.55 8.60 8.53 1xoyA17 GLU 112 HA 0.06 0.46 1.02 -0.75 4.29 5.07 1xoyA17 GLU 112 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 1xoyA17 GLU 112 HB3 0.04 0.07 -0.05 -0.04 1.99 2.02 1xoyA17 GLU 112 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1xoyA17 GLU 112 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1xoyA17 LEU 113 H 0.08 0.35 0.29 -0.55 8.37 8.54 1xoyA17 LEU 113 HA 0.12 -0.03 0.52 -0.75 4.35 4.21 1xoyA17 LEU 113 HB2 0.13 0.12 0.14 -0.04 1.64 1.99 1xoyA17 LEU 113 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.58 1xoyA17 LEU 113 HG 0.06 -0.11 -0.05 -0.04 1.64 1.50 1xoyA17 LEU 113 HD13 0.08 0.01 -0.17 -0.04 0.93 0.80 1xoyA17 LEU 113 HD23 0.04 -0.05 -0.41 -0.04 0.89 0.43 1xoyA17 THR 114 H 0.05 0.07 0.26 -0.55 8.28 8.11 1xoyA17 THR 114 HA 0.03 0.33 0.93 -0.75 4.39 4.93 1xoyA17 THR 114 HB 0.03 0.19 -0.00 -0.04 4.32 4.50 1xoyA17 THR 114 HG23 0.01 -0.06 0.03 -0.04 1.22 1.16 1xoyA17 GLU 115 H 0.01 0.22 0.17 -0.55 8.60 8.45 1xoyA17 GLU 115 HA 0.01 0.14 0.28 -0.75 4.29 3.97 1xoyA17 GLU 115 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 1xoyA17 GLU 115 HB3 0.00 0.07 0.05 -0.04 1.99 2.06 1xoyA17 GLU 115 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1xoyA17 GLU 115 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1xoyA17 GLU 116 H -0.00 0.08 -0.09 -0.55 8.60 8.05 1xoyA17 GLU 116 HA -0.01 0.14 0.38 -0.75 4.29 4.04 1xoyA17 GLU 116 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1xoyA17 GLU 116 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1xoyA17 GLU 116 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1xoyA17 GLU 116 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.23 1xoyA17 ASN 117 H -0.01 0.00 -0.27 -0.55 8.53 7.71 1xoyA17 ASN 117 HA -0.06 0.26 0.50 -0.75 4.76 4.71 1xoyA17 ASN 117 HB2 -0.02 -0.08 0.18 -0.04 2.88 2.93 1xoyA17 ASN 117 HB3 0.03 0.09 0.20 -0.04 2.79 3.07 1xoyA17 ASN 117 HD21 -0.14 0.34 0.29 -0.04 7.03 7.48 1xoyA17 ASN 117 HD22 -0.15 -0.10 0.09 -0.04 7.74 7.54 1xoyA17 LEU 118 H 0.01 0.47 -0.16 -0.55 8.37 8.14 1xoyA17 LEU 118 HA 0.03 0.10 0.41 -0.75 4.35 4.14 1xoyA17 LEU 118 HB2 0.02 0.04 -0.02 -0.04 1.64 1.64 1xoyA17 LEU 118 HB3 0.01 0.22 0.08 -0.04 1.64 1.91 1xoyA17 LEU 118 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 1xoyA17 LEU 118 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.74 1xoyA17 LEU 118 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.65 1xoyA17 LYS 119 H -0.00 0.23 -0.64 -0.55 8.42 7.46 1xoyA17 LYS 119 HA 0.01 0.05 0.49 -0.75 4.32 4.11 1xoyA17 LYS 119 HB2 -0.02 0.17 0.09 -0.04 1.87 2.07 1xoyA17 LYS 119 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.82 1xoyA17 LYS 119 HG2 -0.00 0.37 0.17 -0.04 1.46 1.95 1xoyA17 LYS 119 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.34 1xoyA17 LYS 119 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1xoyA17 LYS 119 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.57 1xoyA17 LYS 119 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 1xoyA17 LYS 119 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xoyA17 GLY 120 H 0.01 0.39 -0.60 -0.55 8.43 7.69 1xoyA17 GLY 120 HA2 0.05 -0.02 0.05 -0.51 4.01 3.58 1xoyA17 GLY 120 HA3 0.04 0.09 0.50 -0.51 4.01 4.13 1xoyA17 LYS 121 H -0.04 0.19 -0.02 -0.55 8.42 7.99 1xoyA17 LYS 121 HA -0.15 0.19 0.59 -0.75 4.32 4.19 1xoyA17 LYS 121 HB2 -0.08 0.03 -0.04 -0.04 1.87 1.74 1xoyA17 LYS 121 HB3 -0.11 0.01 -0.05 -0.04 1.79 1.60 1xoyA17 LYS 121 HG2 -0.07 0.01 -0.12 -0.04 1.46 1.24 1xoyA17 LYS 121 HG3 -0.05 0.01 -0.22 -0.04 1.46 1.16 1xoyA17 LYS 121 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1xoyA17 LYS 121 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1xoyA17 LYS 121 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1xoyA17 LYS 121 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1xoyA17 PRO 122 HA -0.21 0.20 0.20 -0.51 4.44 4.12 1xoyA17 PRO 122 HB2 -0.23 -0.04 -0.03 -0.04 2.28 1.94 1xoyA17 PRO 122 HB3 -0.32 -0.05 -0.15 -0.04 2.02 1.46 1xoyA17 PRO 122 HG2 -0.54 -0.08 0.02 -0.04 2.03 1.39 1xoyA17 PRO 122 HG3 -1.78 0.11 -0.05 -0.04 2.03 0.27 1xoyA17 PRO 122 HD2 -0.27 0.04 0.14 -0.04 3.68 3.56 1xoyA17 PRO 122 HD3 -0.40 0.26 0.21 -0.04 3.65 3.68 1xoyA17 VAL 123 H -0.45 0.81 0.46 -0.55 8.24 8.51 1xoyA17 VAL 123 HA -0.15 0.12 0.94 -0.75 4.13 4.29 1xoyA17 VAL 123 HB -0.90 0.00 0.15 -0.04 2.12 1.34 1xoyA17 VAL 123 HG13 -0.04 0.04 0.01 -0.04 0.97 0.94 1xoyA17 VAL 123 HG23 -0.19 0.04 0.01 -0.04 0.95 0.77 1xoyA17 VAL 124 H -0.02 0.11 0.15 -0.55 8.24 7.93 1xoyA17 VAL 124 HA 0.11 0.12 0.53 -0.75 4.13 4.13 1xoyA17 VAL 124 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 1xoyA17 VAL 124 HG13 0.04 -0.02 0.03 -0.04 0.97 0.98 1xoyA17 VAL 124 HG23 -0.04 0.05 0.07 -0.04 0.95 1.00 1xoyA17 LEU 125 H 0.09 0.62 0.36 -0.55 8.37 8.89 1xoyA17 LEU 125 HA 0.15 0.17 0.61 -0.75 4.35 4.54 1xoyA17 LEU 125 HB2 0.05 -0.17 0.06 -0.04 1.64 1.54 1xoyA17 LEU 125 HB3 0.27 0.06 -0.10 -0.04 1.64 1.83 1xoyA17 LEU 125 HG 0.19 -0.02 -0.28 -0.04 1.64 1.49 1xoyA17 LEU 125 HD13 -0.03 0.02 -0.52 -0.04 0.93 0.35 1xoyA17 LEU 125 HD23 -0.83 -0.01 -0.24 -0.04 0.89 -0.24 1xoyA17 LYS 126 H 0.11 0.13 0.06 -0.55 8.42 8.16 1xoyA17 LYS 126 HA 0.06 0.05 0.58 -0.75 4.32 4.26 1xoyA17 LYS 126 HB2 0.05 0.05 0.19 -0.04 1.87 2.12 1xoyA17 LYS 126 HB3 0.06 0.09 0.21 -0.04 1.79 2.11 1xoyA17 LYS 126 HG2 -0.02 0.17 0.09 -0.04 1.46 1.66 1xoyA17 LYS 126 HG3 -0.02 -0.33 -0.03 -0.04 1.46 1.05 1xoyA17 LYS 126 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.68 1xoyA17 LYS 126 HD3 0.03 -0.12 0.07 -0.04 1.68 1.62 1xoyA17 LYS 126 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1xoyA17 LYS 126 HE3 0.03 -0.01 0.05 -0.04 2.99 3.01 1xoyA17 TYR 127 H 0.09 0.38 0.40 -0.55 8.29 8.61 1xoyA17 TYR 127 HA 0.07 0.32 0.59 -0.75 4.56 4.79 1xoyA17 TYR 127 HB2 -0.38 0.06 0.22 -0.04 3.06 2.91 1xoyA17 TYR 127 HB3 -0.15 -0.07 0.16 -0.04 2.98 2.88 1xoyA17 TYR 127 HD2 0.04 -0.03 -0.22 -0.04 7.15 6.90 1xoyA17 TYR 127 HE2 0.09 -0.05 -0.10 -0.04 6.85 6.75 1xoyA17 VAL 128 H 0.09 0.03 -0.08 -0.55 8.24 7.73 1xoyA17 VAL 128 HA 0.00 0.11 0.26 -0.75 4.13 3.74 1xoyA17 VAL 128 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1xoyA17 VAL 128 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.90 1xoyA17 VAL 128 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 1xoyA17 LYS 129 H -0.06 0.10 -0.62 -0.55 8.42 7.29 1xoyA17 LYS 129 HA -0.15 0.13 0.61 -0.75 4.32 4.16 1xoyA17 LYS 129 HB2 -0.16 -0.03 0.09 -0.04 1.87 1.73 1xoyA17 LYS 129 HB3 -0.47 0.04 0.09 -0.04 1.79 1.41 1xoyA17 LYS 129 HG2 -0.17 -0.00 0.07 -0.04 1.46 1.33 1xoyA17 LYS 129 HG3 -0.25 0.03 0.08 -0.04 1.46 1.29 1xoyA17 LYS 129 HD2 -0.57 -0.06 -0.07 -0.04 1.69 0.95 1xoyA17 LYS 129 HD3 -0.28 -0.00 0.08 -0.04 1.68 1.44 1xoyA17 LYS 129 HE2 -0.14 0.01 0.07 -0.04 2.99 2.90 1xoyA17 LYS 129 HE3 -0.17 0.01 0.07 -0.04 2.99 2.86 1xoyA17 PHE 130 H -0.04 0.23 -0.09 -0.55 8.34 7.88 1xoyA17 PHE 130 HA -0.12 0.01 0.52 -0.75 4.62 4.27 1xoyA17 PHE 130 HB2 -0.17 0.27 0.32 -0.04 3.15 3.53 1xoyA17 PHE 130 HB3 -0.13 -0.18 0.10 -0.04 3.06 2.80 1xoyA17 PHE 130 HD2 -0.09 0.19 0.03 -0.04 7.28 7.37 1xoyA17 PHE 130 HE2 -0.10 -0.03 -0.06 -0.04 7.38 7.15 1xoyA17 PHE 130 HZ -0.03 -0.10 -0.17 -0.04 7.32 6.99 1xoyA17 GLN 131 H -0.10 0.28 0.33 -0.55 8.47 8.42 1xoyA17 GLN 131 HA -0.18 0.21 0.94 -0.75 4.36 4.58 1xoyA17 GLN 131 HB2 -0.09 -0.03 0.13 -0.04 2.15 2.12 1xoyA17 GLN 131 HB3 -0.08 -0.05 0.02 -0.04 2.02 1.87 1xoyA17 GLN 131 HG2 -0.14 0.15 -0.37 -0.04 2.40 2.00 1xoyA17 GLN 131 HG3 -0.08 -0.05 -0.02 -0.04 2.39 2.20 1xoyA17 GLN 131 HE21 -0.44 0.30 -0.45 -0.04 6.97 6.33 1xoyA17 GLN 131 HE22 -0.48 -0.13 -0.07 -0.04 7.69 6.96 1xoyA17 ASN 132 H -0.07 0.10 0.20 -0.55 8.53 8.22 1xoyA17 ASN 132 HA -0.08 0.20 0.91 -0.75 4.76 5.04 1xoyA17 ASN 132 HB2 -0.08 0.00 0.17 -0.04 2.88 2.93 1xoyA17 ASN 132 HB3 -0.11 -0.03 -0.03 -0.04 2.79 2.58 1xoyA17 ASN 132 HD21 -0.10 -0.02 -0.01 -0.04 7.03 6.86 1xoyA17 ASN 132 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 1xoyA17 VAL 133 H -0.11 0.29 0.05 -0.55 8.24 7.92 1xoyA17 VAL 133 HA -0.05 0.18 1.10 -0.75 4.13 4.61 1xoyA17 VAL 133 HB -0.07 0.04 0.19 -0.04 2.12 2.24 1xoyA17 VAL 133 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.65 1xoyA17 VAL 133 HG23 0.03 0.00 -0.20 -0.04 0.95 0.73 1xoyA17 ARG 134 H -0.19 0.20 0.04 -0.55 8.46 7.95 1xoyA17 ARG 134 HA -1.23 0.20 0.89 -0.75 4.34 3.44 1xoyA17 ARG 134 HB2 -0.22 0.02 0.10 -0.04 1.90 1.76 1xoyA17 ARG 134 HB3 -0.39 0.01 0.03 -0.04 1.80 1.41 1xoyA17 ARG 134 HG2 -0.31 -0.06 -0.18 -0.04 1.67 1.07 1xoyA17 ARG 134 HG3 -0.23 0.04 -0.02 -0.04 1.67 1.41 1xoyA17 ARG 134 HD2 -0.61 0.01 -0.00 -0.04 3.22 2.57 1xoyA17 ARG 134 HD3 -1.24 0.06 -0.03 -0.04 3.22 1.98 1xoyA17 SER 135 H -0.13 0.14 0.27 -0.55 8.46 8.20 1xoyA17 SER 135 HA -0.15 0.32 0.76 -0.75 4.49 4.67 1xoyA17 SER 135 HB2 -0.11 -0.02 -0.10 -0.04 3.95 3.68 1xoyA17 SER 135 HB3 -0.64 0.01 -0.06 -0.04 3.93 3.21 1xoyA17 LEU 136 H -0.31 0.60 0.29 -0.55 8.37 8.40 1xoyA17 LEU 136 HA 0.03 0.17 0.94 -0.75 4.35 4.74 1xoyA17 LEU 136 HB2 -0.03 -0.01 -0.19 -0.04 1.64 1.37 1xoyA17 LEU 136 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.56 1xoyA17 LEU 136 HG 0.26 0.08 0.12 -0.04 1.64 2.06 1xoyA17 LEU 136 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.52 1xoyA17 LEU 136 HD23 0.29 -0.01 -0.16 -0.04 0.89 0.97 1xoyA17 THR 137 H 0.09 0.34 0.29 -0.55 8.28 8.46 1xoyA17 THR 137 HA -0.11 0.23 1.33 -0.75 4.39 5.09 1xoyA17 THR 137 HB -0.69 -0.02 0.08 -0.04 4.32 3.66 1xoyA17 THR 137 HG23 -0.39 -0.02 -0.18 -0.04 1.22 0.59 1xoyA17 ILE 138 H 0.05 0.81 0.39 -0.55 8.25 8.95 1xoyA17 ILE 138 HA 0.16 0.24 1.04 -0.75 4.18 4.87 1xoyA17 ILE 138 HB 0.08 -0.09 0.15 -0.04 1.89 1.99 1xoyA17 ILE 138 HG12 0.26 0.04 -0.17 -0.04 1.49 1.58 1xoyA17 ILE 138 HG13 0.11 -0.02 -0.28 -0.04 1.21 0.98 1xoyA17 ILE 138 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1xoyA17 ILE 138 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.83 1xoyA17 PHE 139 H 0.16 0.74 0.35 -0.55 8.34 9.04 1xoyA17 PHE 139 HA 0.04 0.14 1.12 -0.75 4.62 5.17 1xoyA17 PHE 139 HB2 0.26 -0.02 -0.12 -0.04 3.15 3.23 1xoyA17 PHE 139 HB3 0.24 0.04 0.06 -0.04 3.06 3.37 1xoyA17 PHE 139 HD2 0.06 -0.04 -0.14 -0.04 7.28 7.12 1xoyA17 PHE 139 HE2 0.13 -0.03 -0.16 -0.04 7.38 7.27 1xoyA17 PHE 139 HZ 0.20 0.01 -0.11 -0.04 7.32 7.38 1xoyA17 ILE 140 H -0.25 0.75 0.31 -0.55 8.25 8.51 1xoyA17 ILE 140 HA -0.39 0.39 1.23 -0.75 4.18 4.65 1xoyA17 ILE 140 HB -0.15 0.05 -0.03 -0.04 1.89 1.73 1xoyA17 ILE 140 HG12 -0.04 -0.00 -0.09 -0.04 1.49 1.31 1xoyA17 ILE 140 HG13 -0.09 0.18 0.18 -0.04 1.21 1.45 1xoyA17 ILE 140 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 1xoyA17 ILE 140 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.54 1xoyA17 GLU 141 H -0.36 0.47 0.25 -0.55 8.60 8.41 1xoyA17 GLU 141 HA -0.28 0.12 1.01 -0.75 4.29 4.38 1xoyA17 GLU 141 HB2 0.05 -0.00 0.06 -0.04 2.09 2.15 1xoyA17 GLU 141 HB3 -0.23 0.00 -0.06 -0.04 1.99 1.66 1xoyA17 GLU 141 HG2 -0.12 0.06 0.03 -0.04 2.34 2.27 1xoyA17 GLU 141 HG3 -0.04 0.00 -0.07 -0.04 2.34 2.19 1xoyA17 ALA 142 H -0.13 0.20 0.22 -0.55 8.40 8.15 1xoyA17 ALA 142 HA -0.03 0.17 0.90 -0.75 4.34 4.62 1xoyA17 ALA 142 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.37 1xoyA17 ASN 143 H -0.01 0.12 0.16 -0.55 8.53 8.25 1xoyA17 ASN 143 HA -0.01 -0.17 1.18 -0.75 4.76 5.01 1xoyA17 ASN 143 HB2 0.00 0.55 0.20 -0.04 2.88 3.59 1xoyA17 ASN 143 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.70 1xoyA17 ASN 143 HD21 -0.01 0.17 -0.10 -0.04 7.03 7.06 1xoyA17 ASN 143 HD22 -0.00 -0.18 -0.05 -0.04 7.74 7.47 1xoyA17 GLN 144 H 0.01 0.90 0.49 -0.55 8.47 9.32 1xoyA17 GLN 144 HA 0.01 -0.01 0.38 -0.75 4.36 3.98 1xoyA17 GLN 144 HB2 0.01 0.13 0.10 -0.04 2.15 2.35 1xoyA17 GLN 144 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 1xoyA17 GLN 144 HG2 0.01 0.06 -0.08 -0.04 2.40 2.35 1xoyA17 GLN 144 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 1xoyA17 GLN 144 HE21 0.02 -0.06 0.07 -0.04 6.97 6.95 1xoyA17 GLN 144 HE22 0.03 0.46 0.08 -0.04 7.69 8.22 1xoyA17 SER 145 H 0.00 0.04 -0.04 -0.55 8.46 7.92 1xoyA17 SER 145 HA 0.00 0.22 0.80 -0.75 4.49 4.76 1xoyA17 SER 145 HB2 0.00 0.10 0.01 -0.04 3.95 4.02 1xoyA17 SER 145 HB3 0.00 -0.13 0.04 -0.04 3.93 3.81 1xoyA17 GLY 146 H 0.00 -0.09 0.03 -0.55 8.43 7.83 1xoyA17 GLY 146 HA2 -0.00 -0.08 0.36 -0.51 4.01 3.78 1xoyA17 GLY 146 HA3 0.00 0.29 0.91 -0.51 4.01 4.71 1xoyA17 SER 147 H 0.00 0.03 0.14 -0.55 8.46 8.09 1xoyA17 SER 147 HA 0.00 0.20 0.30 -0.75 4.49 4.24 1xoyA17 SER 147 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1xoyA17 SER 147 HB3 0.00 0.08 0.14 -0.04 3.93 4.12 1xoyA17 GLU 148 H 0.00 0.06 -0.64 -0.55 8.60 7.48 1xoyA17 GLU 148 HA -0.00 -0.03 0.21 -0.75 4.29 3.71 1xoyA17 GLU 148 HB2 0.00 0.21 0.08 -0.04 2.09 2.34 1xoyA17 GLU 148 HB3 0.00 0.03 0.15 -0.04 1.99 2.13 1xoyA17 GLU 148 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1xoyA17 GLU 148 HG3 0.00 0.03 -0.21 -0.04 2.34 2.12 1xoyA17 VAL 149 H 0.00 -0.00 -0.73 -0.55 8.24 6.96 1xoyA17 VAL 149 HA 0.01 0.44 0.70 -0.75 4.13 4.52 1xoyA17 VAL 149 HB 0.01 0.14 -0.16 -0.04 2.12 2.08 1xoyA17 VAL 149 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 1xoyA17 VAL 149 HG23 0.02 -0.01 -0.37 -0.04 0.95 0.54 1xoyA17 THR 150 H 0.02 0.56 0.14 -0.55 8.28 8.44 1xoyA17 THR 150 HA 0.00 0.12 0.95 -0.75 4.39 4.71 1xoyA17 THR 150 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1xoyA17 THR 150 HG23 0.00 0.01 -0.25 -0.04 1.22 0.93 1xoyA17 LYS 151 H -0.00 0.11 0.04 -0.55 8.42 8.02 1xoyA17 LYS 151 HA -0.01 0.16 0.95 -0.75 4.32 4.67 1xoyA17 LYS 151 HB2 -0.02 -0.10 0.09 -0.04 1.87 1.81 1xoyA17 LYS 151 HB3 -0.04 0.07 -0.13 -0.04 1.79 1.64 1xoyA17 LYS 151 HG2 -0.05 0.02 -0.17 -0.04 1.46 1.22 1xoyA17 LYS 151 HG3 -0.02 -0.03 -0.14 -0.04 1.46 1.23 1xoyA17 LYS 151 HD2 -0.03 -0.08 -0.05 -0.04 1.69 1.49 1xoyA17 LYS 151 HD3 -0.08 0.05 -0.12 -0.04 1.68 1.50 1xoyA17 LYS 151 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1xoyA17 LYS 151 HE3 -0.05 0.03 -0.11 -0.04 2.99 2.82 1xoyA17 VAL 152 H 0.00 0.73 0.23 -0.55 8.24 8.65 1xoyA17 VAL 152 HA 0.03 0.31 1.08 -0.75 4.13 4.80 1xoyA17 VAL 152 HB 0.04 -0.02 0.19 -0.04 2.12 2.29 1xoyA17 VAL 152 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.86 1xoyA17 VAL 152 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.73 1xoyA17 GLN 153 H 0.03 0.63 0.05 -0.55 8.47 8.64 1xoyA17 GLN 153 HA 0.01 0.19 1.05 -0.75 4.36 4.86 1xoyA17 GLN 153 HB2 0.01 -0.07 -0.00 -0.04 2.15 2.05 1xoyA17 GLN 153 HB3 0.00 -0.05 -0.14 -0.04 2.02 1.79 1xoyA17 GLN 153 HG2 0.02 -0.04 -0.45 -0.04 2.40 1.88 1xoyA17 GLN 153 HG3 0.03 0.10 -0.21 -0.04 2.39 2.26 1xoyA17 GLN 153 HE21 0.02 0.04 0.00 -0.04 6.97 6.98 1xoyA17 GLN 153 HE22 0.01 0.08 0.02 -0.04 7.69 7.75 1xoyA17 LYS 154 H 0.05 0.22 0.16 -0.55 8.42 8.31 1xoyA17 LYS 154 HA 0.06 0.64 0.34 -0.75 4.32 4.61 1xoyA17 LYS 154 HB2 0.07 0.05 0.01 -0.04 1.87 1.97 1xoyA17 LYS 154 HB3 0.05 0.15 -0.03 -0.04 1.79 1.92 1xoyA17 LYS 154 HG2 0.07 -0.01 -0.20 -0.04 1.46 1.27 1xoyA17 LYS 154 HG3 0.09 -0.21 -0.27 -0.04 1.46 1.03 1xoyA17 LYS 154 HD2 0.13 -0.05 -0.27 -0.04 1.69 1.46 1xoyA17 LYS 154 HD3 0.09 0.07 -0.13 -0.04 1.68 1.67 1xoyA17 LYS 154 HE2 0.09 0.00 -0.10 -0.04 2.99 2.94 1xoyA17 LYS 154 HE3 0.14 -0.13 -0.30 -0.04 2.99 2.65 1xoyA17 ILE 155 H 0.10 0.54 0.21 -0.55 8.25 8.55 1xoyA17 ILE 155 HA 0.14 0.24 0.87 -0.75 4.18 4.68 1xoyA17 ILE 155 HB 0.14 -0.04 0.08 -0.04 1.89 2.04 1xoyA17 ILE 155 HG12 0.11 0.07 0.04 -0.04 1.49 1.67 1xoyA17 ILE 155 HG13 0.09 -0.06 -0.38 -0.04 1.21 0.82 1xoyA17 ILE 155 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.86 1xoyA17 ILE 155 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1xoyA17 ALA 156 H 0.16 0.89 0.27 -0.55 8.40 9.18 1xoyA17 ALA 156 HA 0.04 0.13 1.01 -0.75 4.34 4.76 1xoyA17 ALA 156 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1xoyA17 LEU 157 H -0.14 0.11 0.11 -0.55 8.37 7.90 1xoyA17 LEU 157 HA 0.04 0.19 0.97 -0.75 4.35 4.79 1xoyA17 LEU 157 HB2 -0.06 -0.06 -0.02 -0.04 1.64 1.46 1xoyA17 LEU 157 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 1xoyA17 LEU 157 HG 0.01 0.04 -0.10 -0.04 1.64 1.55 1xoyA17 LEU 157 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.60 1xoyA17 LEU 157 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.65 1xoyA17 TYR 158 H 0.14 0.74 0.28 -0.55 8.29 8.90 1xoyA17 TYR 158 HA 0.07 0.31 1.09 -0.75 4.56 5.28 1xoyA17 TYR 158 HB2 0.03 -0.09 -0.17 -0.04 3.06 2.80 1xoyA17 TYR 158 HB3 0.02 -0.04 -0.07 -0.04 2.98 2.86 1xoyA17 TYR 158 HD2 0.03 -0.05 -0.60 -0.04 7.15 6.49 1xoyA17 TYR 158 HE2 0.03 0.05 -0.20 -0.04 6.85 6.69 1xoyA17 GLY 159 H 0.18 0.47 0.31 -0.55 8.43 8.84 1xoyA17 GLY 159 HA2 0.19 -0.01 0.58 -0.51 4.01 4.26 1xoyA17 GLY 159 HA3 0.13 0.38 0.61 -0.51 4.01 4.62 1xoyA17 SER 160 H 0.13 0.61 0.35 -0.55 8.46 9.00 1xoyA17 SER 160 HA 0.09 0.04 0.78 -0.75 4.49 4.65 1xoyA17 SER 160 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 1xoyA17 SER 160 HB3 0.04 0.09 -0.23 -0.04 3.93 3.78 1xoyA17 THR 161 H 0.04 0.13 0.08 -0.55 8.28 7.98 1xoyA17 THR 161 HA -0.03 0.23 0.79 -0.75 4.39 4.62 1xoyA17 THR 161 HB -0.04 0.07 0.09 -0.04 4.32 4.40 1xoyA17 THR 161 HG23 -0.27 0.03 -0.07 -0.04 1.22 0.86