============================================================================= 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 3.154 -9.338 -11.351 -99.200 -91.000 TRP 22 1.040 -6.216 -8.966 -5.898 -99.200 -91.000 TRP6 22 1.020 -6.904 -6.933 -4.929 -99.200 -91.000 HIS 34 0.900 -16.590 3.262 3.841 -99.200 -91.000 TYR 44 0.840 -14.985 -2.607 -6.778 -99.200 -91.000 TYR 63 0.840 0.028 -10.662 4.682 -99.200 -91.000 PHE 66 1.000 2.447 -8.197 -3.587 -99.200 -91.000 HIS 73 0.900 12.209 0.979 -9.461 -99.200 -91.000 PHE 75 1.000 6.003 5.090 -1.857 -99.200 -91.000 PHE 90 1.000 5.951 0.827 1.879 -99.200 -91.000 PHE 91 1.000 5.231 -6.011 8.552 -99.200 -91.000 HIS 96 0.900 -1.125 -14.552 8.639 -99.200 -91.000 PHE 99 1.000 -1.594 -2.213 15.959 -99.200 -91.000 PHE 105 1.000 10.326 -8.809 13.988 -99.200 -91.000 TYR 127 0.840 14.647 -3.073 -7.655 -99.200 -91.000 PHE 130 1.000 10.374 -3.260 -0.491 -99.200 -91.000 PHE 139 1.000 1.750 0.412 11.763 -99.200 -91.000 TYR 158 0.840 2.406 1.767 -10.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoyA1 SER 1 HA -0.00 -0.11 0.18 -0.75 4.49 3.80 1xoyA1 SER 1 HB2 -0.07 0.01 -0.07 -0.04 3.95 3.78 1xoyA1 SER 1 HB3 -0.10 -0.01 -0.10 -0.04 3.93 3.68 1xoyA1 SER 2 H -0.03 0.09 0.06 -0.55 8.46 8.03 1xoyA1 SER 2 HA -0.02 0.14 0.84 -0.75 4.49 4.70 1xoyA1 SER 2 HB2 -0.03 -0.02 0.20 -0.04 3.95 4.06 1xoyA1 SER 2 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.88 1xoyA1 ALA 3 H 0.00 0.24 0.09 -0.55 8.40 8.19 1xoyA1 ALA 3 HA -0.07 0.21 1.04 -0.75 4.34 4.77 1xoyA1 ALA 3 HB3 -0.10 0.02 -0.12 -0.04 1.41 1.16 1xoyA1 GLU 4 H -0.03 0.34 0.15 -0.55 8.60 8.51 1xoyA1 GLU 4 HA 0.03 0.08 0.53 -0.75 4.29 4.18 1xoyA1 GLU 4 HB2 0.02 -0.14 0.11 -0.04 2.09 2.04 1xoyA1 GLU 4 HB3 0.02 0.05 -0.10 -0.04 1.99 1.92 1xoyA1 GLU 4 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1xoyA1 GLU 4 HG3 -0.01 0.07 -0.24 -0.04 2.34 2.12 1xoyA1 SER 5 H 0.01 0.04 -0.06 -0.55 8.46 7.90 1xoyA1 SER 5 HA -0.03 0.10 0.40 -0.75 4.49 4.21 1xoyA1 SER 5 HB2 -0.05 0.35 0.01 -0.04 3.95 4.22 1xoyA1 SER 5 HB3 -0.02 -0.22 -0.18 -0.04 3.93 3.46 1xoyA1 ALA 6 H 0.01 0.18 -0.13 -0.55 8.40 7.92 1xoyA1 ALA 6 HA 0.01 0.20 0.74 -0.75 4.34 4.53 1xoyA1 ALA 6 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1xoyA1 SER 7 H 0.04 0.19 0.01 -0.55 8.46 8.15 1xoyA1 SER 7 HA 0.09 0.22 0.89 -0.75 4.49 4.93 1xoyA1 SER 7 HB2 0.08 0.00 0.10 -0.04 3.95 4.09 1xoyA1 SER 7 HB3 0.14 0.03 0.03 -0.04 3.93 4.09 1xoyA1 GLN 8 H 0.10 0.24 0.05 -0.55 8.47 8.31 1xoyA1 GLN 8 HA 0.02 0.20 1.09 -0.75 4.36 4.92 1xoyA1 GLN 8 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 1xoyA1 GLN 8 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1xoyA1 GLN 8 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.26 1xoyA1 GLN 8 HG3 -0.04 -0.01 -0.36 -0.04 2.39 1.94 1xoyA1 GLN 8 HE21 -0.01 0.17 -0.21 -0.04 6.97 6.87 1xoyA1 GLN 8 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 1xoyA1 ILE 9 H 0.03 0.21 0.02 -0.55 8.25 7.97 1xoyA1 ILE 9 HA -0.03 0.22 1.01 -0.75 4.18 4.63 1xoyA1 ILE 9 HB 0.04 -0.00 0.20 -0.04 1.89 2.09 1xoyA1 ILE 9 HG12 0.12 -0.03 0.11 -0.04 1.49 1.65 1xoyA1 ILE 9 HG13 0.19 -0.03 0.05 -0.04 1.21 1.38 1xoyA1 ILE 9 HG23 0.05 0.10 0.10 -0.04 0.93 1.14 1xoyA1 ILE 9 HD13 0.11 -0.03 -0.18 -0.04 0.88 0.73 1xoyA1 PRO 10 HA -0.05 0.11 0.54 -0.51 4.44 4.54 1xoyA1 PRO 10 HB2 -0.08 -0.03 0.08 -0.04 2.28 2.21 1xoyA1 PRO 10 HB3 -0.10 0.05 0.04 -0.04 2.02 1.97 1xoyA1 PRO 10 HG2 -0.13 -0.06 -0.11 -0.04 2.03 1.68 1xoyA1 PRO 10 HG3 -0.23 0.05 0.00 -0.04 2.03 1.81 1xoyA1 PRO 10 HD2 -0.16 0.23 0.22 -0.04 3.68 3.92 1xoyA1 PRO 10 HD3 -0.28 0.36 0.21 -0.04 3.65 3.91 1xoyA1 LYS 11 H -0.04 0.16 0.10 -0.55 8.42 8.09 1xoyA1 LYS 11 HA -0.02 0.21 1.03 -0.75 4.32 4.78 1xoyA1 LYS 11 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1xoyA1 LYS 11 HB3 -0.03 -0.01 0.18 -0.04 1.79 1.90 1xoyA1 LYS 11 HG2 -0.03 0.02 -0.16 -0.04 1.46 1.25 1xoyA1 LYS 11 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 1xoyA1 LYS 11 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1xoyA1 LYS 11 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1xoyA1 LYS 11 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xoyA1 LYS 11 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1xoyA1 GLY 12 H -0.03 0.26 -0.05 -0.55 8.43 8.06 1xoyA1 GLY 12 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1xoyA1 GLY 12 HA3 -0.04 0.15 0.61 -0.51 4.01 4.22 1xoyA1 GLN 13 H -0.03 0.22 -0.14 -0.55 8.47 7.97 1xoyA1 GLN 13 HA 0.00 0.29 0.93 -0.75 4.36 4.82 1xoyA1 GLN 13 HB2 0.14 -0.06 -0.21 -0.04 2.15 1.98 1xoyA1 GLN 13 HB3 0.15 0.02 -0.31 -0.04 2.02 1.84 1xoyA1 GLN 13 HG2 -0.09 0.01 -0.11 -0.04 2.40 2.17 1xoyA1 GLN 13 HG3 0.01 -0.02 -0.20 -0.04 2.39 2.13 1xoyA1 GLN 13 HE21 -0.09 -0.00 -0.15 -0.04 6.97 6.68 1xoyA1 GLN 13 HE22 -0.02 0.06 -0.14 -0.04 7.69 7.55 1xoyA1 VAL 14 H 0.06 0.89 0.41 -0.55 8.24 9.05 1xoyA1 VAL 14 HA 0.12 0.17 0.82 -0.75 4.13 4.49 1xoyA1 VAL 14 HB 0.09 0.03 -0.01 -0.04 2.12 2.19 1xoyA1 VAL 14 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1xoyA1 VAL 14 HG23 0.26 0.04 0.05 -0.04 0.95 1.26 1xoyA1 ASP 15 H 0.23 0.14 0.19 -0.55 8.40 8.41 1xoyA1 ASP 15 HA 0.22 0.21 0.71 -0.75 4.63 5.01 1xoyA1 ASP 15 HB2 0.12 -0.03 0.18 -0.04 2.71 2.94 1xoyA1 ASP 15 HB3 0.27 0.07 0.11 -0.04 2.70 3.11 1xoyA1 LEU 16 H -0.01 0.67 0.42 -0.55 8.37 8.89 1xoyA1 LEU 16 HA 0.42 0.20 0.83 -0.75 4.35 5.04 1xoyA1 LEU 16 HB2 -0.00 0.17 0.02 -0.04 1.64 1.78 1xoyA1 LEU 16 HB3 0.25 -0.00 0.03 -0.04 1.64 1.89 1xoyA1 LEU 16 HG -0.36 0.03 -0.12 -0.04 1.64 1.15 1xoyA1 LEU 16 HD13 -0.13 0.02 -0.30 -0.04 0.93 0.49 1xoyA1 LEU 16 HD23 -0.27 -0.02 -0.35 -0.04 0.89 0.21 1xoyA1 LEU 17 H 0.14 0.06 -0.07 -0.55 8.37 7.95 1xoyA1 LEU 17 HA 0.17 0.11 0.43 -0.75 4.35 4.31 1xoyA1 LEU 17 HB2 0.11 -0.05 0.21 -0.04 1.64 1.87 1xoyA1 LEU 17 HB3 0.16 0.03 0.16 -0.04 1.64 1.94 1xoyA1 LEU 17 HG 0.34 0.12 0.13 -0.04 1.64 2.19 1xoyA1 LEU 17 HD13 0.12 -0.06 0.07 -0.04 0.93 1.02 1xoyA1 LEU 17 HD23 0.33 0.07 -0.12 -0.04 0.89 1.13 1xoyA1 ASP 18 H 0.17 0.02 -0.14 -0.55 8.40 7.91 1xoyA1 ASP 18 HA 0.18 0.21 0.54 -0.75 4.63 4.80 1xoyA1 ASP 18 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1xoyA1 ASP 18 HB3 -0.11 -0.01 0.03 -0.04 2.70 2.57 1xoyA1 PHE 19 H 0.31 -0.03 -0.78 -0.55 8.34 7.28 1xoyA1 PHE 19 HA 0.12 0.19 0.61 -0.75 4.62 4.79 1xoyA1 PHE 19 HB2 0.11 -0.01 0.07 -0.04 3.15 3.28 1xoyA1 PHE 19 HB3 0.11 -0.06 0.12 -0.04 3.06 3.19 1xoyA1 PHE 19 HD2 0.04 0.06 0.06 -0.04 7.28 7.40 1xoyA1 PHE 19 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1xoyA1 PHE 19 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1xoyA1 ILE 20 H 0.17 0.23 -0.45 -0.55 8.25 7.65 1xoyA1 ILE 20 HA -0.39 0.03 0.64 -0.75 4.18 3.70 1xoyA1 ILE 20 HB -0.85 0.23 0.12 -0.04 1.89 1.35 1xoyA1 ILE 20 HG12 -0.73 -0.07 -0.03 -0.04 1.49 0.61 1xoyA1 ILE 20 HG13 -0.05 0.40 0.14 -0.04 1.21 1.66 1xoyA1 ILE 20 HG23 -1.46 -0.03 0.01 -0.04 0.93 -0.60 1xoyA1 ILE 20 HD13 -0.46 -0.04 -0.01 -0.04 0.88 0.33 1xoyA1 ASP 21 H -0.40 0.72 0.37 -0.55 8.40 8.54 1xoyA1 ASP 21 HA 0.03 0.18 0.44 -0.75 4.63 4.52 1xoyA1 ASP 21 HB2 -0.06 0.13 -0.45 -0.04 2.71 2.28 1xoyA1 ASP 21 HB3 -0.18 -0.01 -0.06 -0.04 2.70 2.41 1xoyA1 TRP 22 H -0.40 0.13 -0.04 -0.55 7.97 7.11 1xoyA1 TRP 22 HA -0.07 -0.03 0.32 -0.75 4.62 4.09 1xoyA1 TRP 22 HB2 -0.03 0.30 -0.05 -0.04 3.23 3.42 1xoyA1 TRP 22 HB3 -0.03 -0.04 0.02 -0.04 3.23 3.14 1xoyA1 TRP 22 HD1 -0.02 0.32 -0.26 -0.04 7.22 7.22 1xoyA1 TRP 22 HE1 -0.01 0.36 0.08 -0.04 10.20 10.59 1xoyA1 TRP 22 HE3 -0.04 -0.02 0.03 -0.04 7.59 7.51 1xoyA1 TRP 22 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1xoyA1 TRP 22 HZ3 -0.03 -0.10 -0.06 -0.04 7.13 6.90 1xoyA1 TRP 22 HH2 -0.00 -0.09 -0.40 -0.04 7.19 6.66 1xoyA1 SER 23 H 0.12 0.42 -0.69 -0.55 8.46 7.76 1xoyA1 SER 23 HA 0.10 0.14 0.47 -0.75 4.49 4.44 1xoyA1 SER 23 HB2 0.08 0.09 0.09 -0.04 3.95 4.17 1xoyA1 SER 23 HB3 0.06 -0.04 0.05 -0.04 3.93 3.97 1xoyA1 GLY 24 H 0.01 0.02 -0.19 -0.55 8.43 7.73 1xoyA1 GLY 24 HA2 0.05 0.25 0.65 -0.51 4.01 4.46 1xoyA1 GLY 24 HA3 0.04 -0.03 0.26 -0.51 4.01 3.78 1xoyA1 VAL 25 H -0.01 0.13 -0.63 -0.55 8.24 7.18 1xoyA1 VAL 25 HA -0.15 0.12 0.61 -0.75 4.13 3.96 1xoyA1 VAL 25 HB -0.11 -0.01 0.07 -0.04 2.12 2.03 1xoyA1 VAL 25 HG13 -0.31 -0.05 0.07 -0.04 0.97 0.64 1xoyA1 VAL 25 HG23 0.08 0.06 -0.04 -0.04 0.95 1.01 1xoyA1 GLU 26 H 0.01 0.62 0.39 -0.55 8.60 9.07 1xoyA1 GLU 26 HA 0.06 0.20 0.95 -0.75 4.29 4.74 1xoyA1 GLU 26 HB2 0.10 0.20 -0.21 -0.04 2.09 2.13 1xoyA1 GLU 26 HB3 0.17 -0.10 0.11 -0.04 1.99 2.14 1xoyA1 GLU 26 HG2 0.06 -0.11 -0.24 -0.04 2.34 2.01 1xoyA1 GLU 26 HG3 0.07 0.06 0.00 -0.04 2.34 2.43 1xoyA1 CYS 27 H 0.06 0.32 0.15 -0.55 8.50 8.48 1xoyA1 CYS 27 HA 0.07 0.17 1.18 -0.75 4.58 5.25 1xoyA1 CYS 27 HB2 0.04 0.11 0.08 -0.04 2.97 3.16 1xoyA1 CYS 27 HB3 0.05 -0.14 0.04 -0.04 2.97 2.87 1xoyA1 LEU 28 H 0.10 0.41 0.24 -0.55 8.37 8.57 1xoyA1 LEU 28 HA 0.08 0.21 0.72 -0.75 4.35 4.61 1xoyA1 LEU 28 HB2 0.19 -0.02 0.17 -0.04 1.64 1.94 1xoyA1 LEU 28 HB3 0.17 0.02 0.23 -0.04 1.64 2.01 1xoyA1 LEU 28 HG 0.10 -0.08 0.04 -0.04 1.64 1.66 1xoyA1 LEU 28 HD13 0.05 0.03 -0.01 -0.04 0.93 0.96 1xoyA1 LEU 28 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1xoyA1 ASN 29 H 0.07 -0.02 -0.46 -0.55 8.53 7.58 1xoyA1 ASN 29 HA 0.06 0.20 0.48 -0.75 4.76 4.74 1xoyA1 ASN 29 HB2 0.06 0.15 0.01 -0.04 2.88 3.06 1xoyA1 ASN 29 HB3 0.04 -0.14 0.16 -0.04 2.79 2.80 1xoyA1 ASN 29 HD21 0.01 0.20 0.11 -0.04 7.03 7.30 1xoyA1 ASN 29 HD22 0.02 -0.27 0.18 -0.04 7.74 7.62 1xoyA1 GLN 30 H 0.04 0.09 0.09 -0.55 8.47 8.14 1xoyA1 GLN 30 HA 0.03 -0.01 0.20 -0.75 4.36 3.83 1xoyA1 GLN 30 HB2 0.04 -0.07 0.02 -0.04 2.15 2.10 1xoyA1 GLN 30 HB3 0.04 -0.10 0.01 -0.04 2.02 1.93 1xoyA1 GLN 30 HG2 0.04 0.00 -0.44 -0.04 2.40 1.96 1xoyA1 GLN 30 HG3 0.04 0.39 0.05 -0.04 2.39 2.83 1xoyA1 GLN 30 HE21 0.03 -0.04 0.06 -0.04 6.97 6.98 1xoyA1 GLN 30 HE22 0.03 0.19 0.05 -0.04 7.69 7.92 1xoyA1 SER 31 H 0.04 -0.12 -0.48 -0.55 8.46 7.35 1xoyA1 SER 31 HA 0.05 -0.18 0.41 -0.75 4.49 4.02 1xoyA1 SER 31 HB2 0.13 0.26 0.56 -0.04 3.95 4.86 1xoyA1 SER 31 HB3 0.15 -0.10 0.11 -0.04 3.93 4.04 1xoyA1 SER 32 H 0.03 -0.07 0.15 -0.55 8.46 8.03 1xoyA1 SER 32 HA 0.02 0.20 0.47 -0.75 4.49 4.43 1xoyA1 SER 32 HB2 0.01 -0.05 0.09 -0.04 3.95 3.97 1xoyA1 SER 32 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1xoyA1 SER 33 H 0.01 -0.10 -0.37 -0.55 8.46 7.46 1xoyA1 SER 33 HA -0.08 0.25 0.92 -0.75 4.49 4.82 1xoyA1 SER 33 HB2 -0.11 -0.02 -0.02 -0.04 3.95 3.75 1xoyA1 SER 33 HB3 -0.18 0.03 0.11 -0.04 3.93 3.86 1xoyA1 HIS 34 H 0.04 0.20 -0.13 -0.55 8.41 7.97 1xoyA1 HIS 34 HA 0.00 0.17 0.92 -0.75 4.63 4.96 1xoyA1 HIS 34 HB2 0.01 -0.15 0.17 -0.04 3.26 3.25 1xoyA1 HIS 34 HB3 0.01 0.06 0.30 -0.04 3.20 3.53 1xoyA1 HIS 34 HD2 0.01 -0.14 -0.15 -0.04 6.97 6.64 1xoyA1 HIS 34 HE1 0.01 0.15 0.09 -0.04 7.75 7.96 1xoyA1 SER 35 H 0.12 0.06 0.20 -0.55 8.46 8.29 1xoyA1 SER 35 HA 0.04 0.28 0.98 -0.75 4.49 5.04 1xoyA1 SER 35 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1xoyA1 SER 35 HB3 0.01 -0.06 0.16 -0.04 3.93 3.99 1xoyA1 LEU 36 H 0.04 0.16 0.16 -0.55 8.37 8.18 1xoyA1 LEU 36 HA 0.04 0.08 0.50 -0.75 4.35 4.21 1xoyA1 LEU 36 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1xoyA1 LEU 36 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 1xoyA1 LEU 36 HG -0.00 0.02 -0.07 -0.04 1.64 1.54 1xoyA1 LEU 36 HD13 0.10 -0.01 -0.30 -0.04 0.93 0.68 1xoyA1 LEU 36 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1xoyA1 PRO 37 HA 0.18 -0.00 0.32 -0.51 4.44 4.43 1xoyA1 PRO 37 HB2 -0.34 0.10 -0.10 -0.04 2.28 1.90 1xoyA1 PRO 37 HB3 -0.13 0.07 0.08 -0.04 2.02 2.00 1xoyA1 PRO 37 HG2 -0.11 0.04 -0.03 -0.04 2.03 1.89 1xoyA1 PRO 37 HG3 -0.09 0.11 0.04 -0.04 2.03 2.05 1xoyA1 PRO 37 HD2 0.02 -0.03 0.12 -0.04 3.68 3.74 1xoyA1 PRO 37 HD3 0.07 0.17 0.12 -0.04 3.65 3.98 1xoyA1 ASN 38 H 0.00 0.12 -0.82 -0.55 8.53 7.30 1xoyA1 ASN 38 HA 0.07 0.06 0.09 -0.75 4.76 4.22 1xoyA1 ASN 38 HB2 0.02 0.09 -0.23 -0.04 2.88 2.72 1xoyA1 ASN 38 HB3 0.00 -0.02 -0.49 -0.04 2.79 2.24 1xoyA1 ASN 38 HD21 -0.04 0.22 0.08 -0.04 7.03 7.25 1xoyA1 ASN 38 HD22 0.17 -0.13 0.15 -0.04 7.74 7.90 1xoyA1 ALA 39 H 0.06 0.35 -0.23 -0.55 8.40 8.04 1xoyA1 ALA 39 HA 0.06 0.44 0.78 -0.75 4.34 4.87 1xoyA1 ALA 39 HB3 0.03 -0.07 -0.25 -0.04 1.41 1.08 1xoyA1 LEU 40 H 0.14 0.16 -0.23 -0.55 8.37 7.89 1xoyA1 LEU 40 HA 0.12 0.23 0.93 -0.75 4.35 4.87 1xoyA1 LEU 40 HB2 0.07 -0.04 -0.08 -0.04 1.64 1.55 1xoyA1 LEU 40 HB3 0.28 -0.02 -0.02 -0.04 1.64 1.84 1xoyA1 LEU 40 HG 0.17 0.02 -0.14 -0.04 1.64 1.65 1xoyA1 LEU 40 HD13 -0.03 0.04 -0.02 -0.04 0.93 0.88 1xoyA1 LEU 40 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.37 1xoyA1 LYS 41 H 0.26 0.33 0.07 -0.55 8.42 8.52 1xoyA1 LYS 41 HA 0.23 0.08 0.69 -0.75 4.32 4.56 1xoyA1 LYS 41 HB2 -0.34 -0.05 0.08 -0.04 1.87 1.51 1xoyA1 LYS 41 HB3 0.10 0.06 0.17 -0.04 1.79 2.09 1xoyA1 LYS 41 HG2 0.08 0.05 -0.24 -0.04 1.46 1.31 1xoyA1 LYS 41 HG3 -0.33 0.01 -0.04 -0.04 1.46 1.07 1xoyA1 LYS 41 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.53 1xoyA1 LYS 41 HD3 -0.14 0.03 -0.05 -0.04 1.68 1.48 1xoyA1 LYS 41 HE2 -1.31 0.05 -0.04 -0.04 2.99 1.64 1xoyA1 LYS 41 HE3 -0.95 -0.07 -0.01 -0.04 2.99 1.93 1xoyA1 GLN 42 H 0.12 0.20 0.15 -0.55 8.47 8.39 1xoyA1 GLN 42 HA 0.06 0.00 0.32 -0.75 4.36 3.99 1xoyA1 GLN 42 HB2 0.05 -0.08 0.01 -0.04 2.15 2.08 1xoyA1 GLN 42 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1xoyA1 GLN 42 HG2 0.10 0.16 0.09 -0.04 2.40 2.72 1xoyA1 GLN 42 HG3 0.07 -0.04 0.00 -0.04 2.39 2.39 1xoyA1 GLN 42 HE21 0.11 -0.13 -0.81 -0.04 6.97 6.09 1xoyA1 GLN 42 HE22 0.08 0.12 -0.18 -0.04 7.69 7.67 1xoyA1 GLY 43 H -0.01 0.10 0.11 -0.55 8.43 8.08 1xoyA1 GLY 43 HA2 -0.13 0.02 0.38 -0.51 4.01 3.77 1xoyA1 GLY 43 HA3 -0.26 0.33 0.79 -0.51 4.01 4.36 1xoyA1 TYR 44 H 0.04 0.59 0.04 -0.55 8.29 8.40 1xoyA1 TYR 44 HA -0.01 0.10 0.68 -0.75 4.56 4.58 1xoyA1 TYR 44 HB2 0.00 0.26 -0.03 -0.04 3.06 3.25 1xoyA1 TYR 44 HB3 0.00 -0.09 0.07 -0.04 2.98 2.92 1xoyA1 TYR 44 HD2 -0.03 0.13 -0.05 -0.04 7.15 7.16 1xoyA1 TYR 44 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 1xoyA1 ARG 45 H 0.06 -0.20 -0.14 -0.55 8.46 7.64 1xoyA1 ARG 45 HA 0.06 0.39 0.41 -0.75 4.34 4.44 1xoyA1 ARG 45 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 1xoyA1 ARG 45 HB3 0.06 0.02 0.10 -0.04 1.80 1.94 1xoyA1 ARG 45 HG2 0.04 -0.09 0.01 -0.04 1.67 1.59 1xoyA1 ARG 45 HG3 0.01 -0.11 -0.08 -0.04 1.67 1.46 1xoyA1 ARG 45 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 1xoyA1 ARG 45 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.10 1xoyA1 GLU 46 H 0.04 0.53 -0.60 -0.55 8.60 8.03 1xoyA1 GLU 46 HA 0.01 0.08 0.59 -0.75 4.29 4.20 1xoyA1 GLU 46 HB2 0.02 -0.02 0.19 -0.04 2.09 2.24 1xoyA1 GLU 46 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.88 1xoyA1 GLU 46 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.19 1xoyA1 GLU 46 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.21 1xoyA1 ASP 47 H 0.00 0.25 0.16 -0.55 8.40 8.26 1xoyA1 ASP 47 HA -0.02 0.10 0.45 -0.75 4.63 4.40 1xoyA1 ASP 47 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 1xoyA1 ASP 47 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.79 1xoyA1 GLU 48 H -0.01 0.37 0.18 -0.55 8.60 8.59 1xoyA1 GLU 48 HA 0.00 0.05 0.33 -0.75 4.29 3.92 1xoyA1 GLU 48 HB2 0.01 -0.06 -0.12 -0.04 2.09 1.88 1xoyA1 GLU 48 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 1xoyA1 GLU 48 HG2 0.00 0.23 -0.27 -0.04 2.34 2.26 1xoyA1 GLU 48 HG3 0.00 -0.05 -0.08 -0.04 2.34 2.17 1xoyA1 GLY 49 H 0.02 0.30 0.20 -0.55 8.43 8.40 1xoyA1 GLY 49 HA2 0.04 0.18 0.92 -0.51 4.01 4.64 1xoyA1 GLY 49 HA3 0.04 0.01 0.40 -0.51 4.01 3.95 1xoyA1 LEU 50 H 0.02 0.38 0.32 -0.55 8.37 8.55 1xoyA1 LEU 50 HA -0.07 0.15 0.93 -0.75 4.35 4.60 1xoyA1 LEU 50 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 1xoyA1 LEU 50 HB3 0.10 0.03 -0.06 -0.04 1.64 1.67 1xoyA1 LEU 50 HG 0.11 0.25 0.10 -0.04 1.64 2.06 1xoyA1 LEU 50 HD13 0.07 -0.04 -0.02 -0.04 0.93 0.90 1xoyA1 LEU 50 HD23 0.12 -0.03 0.12 -0.04 0.89 1.06 1xoyA1 ASN 51 H -0.36 0.29 0.18 -0.55 8.53 8.10 1xoyA1 ASN 51 HA -0.05 0.23 0.45 -0.75 4.76 4.64 1xoyA1 ASN 51 HB2 -0.07 0.18 -0.02 -0.04 2.88 2.92 1xoyA1 ASN 51 HB3 -0.08 -0.02 -0.30 -0.04 2.79 2.35 1xoyA1 ASN 51 HD21 -0.10 0.15 -0.61 -0.04 7.03 6.42 1xoyA1 ASN 51 HD22 -0.15 -0.04 -0.30 -0.04 7.74 7.21 1xoyA1 LEU 52 H -0.03 0.55 0.15 -0.55 8.37 8.50 1xoyA1 LEU 52 HA -0.01 0.21 0.89 -0.75 4.35 4.69 1xoyA1 LEU 52 HB2 0.02 -0.03 0.02 -0.04 1.64 1.60 1xoyA1 LEU 52 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1xoyA1 LEU 52 HG 0.01 -0.00 -0.24 -0.04 1.64 1.37 1xoyA1 LEU 52 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1xoyA1 LEU 52 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1xoyA1 GLU 53 H 0.02 0.22 0.07 -0.55 8.60 8.36 1xoyA1 GLU 53 HA -0.01 0.20 0.84 -0.75 4.29 4.56 1xoyA1 GLU 53 HB2 0.01 0.11 0.01 -0.04 2.09 2.18 1xoyA1 GLU 53 HB3 -0.03 0.01 -0.20 -0.04 1.99 1.73 1xoyA1 GLU 53 HG2 0.01 0.05 -0.17 -0.04 2.34 2.20 1xoyA1 GLU 53 HG3 0.10 -0.16 -0.27 -0.04 2.34 1.96 1xoyA1 SER 54 H -0.00 0.74 0.22 -0.55 8.46 8.87 1xoyA1 SER 54 HA 0.00 0.07 1.03 -0.75 4.49 4.84 1xoyA1 SER 54 HB2 -0.02 0.17 -0.42 -0.04 3.95 3.64 1xoyA1 SER 54 HB3 -0.03 0.07 0.03 -0.04 3.93 3.95 1xoyA1 ASP 55 H 0.02 0.07 0.07 -0.55 8.40 8.02 1xoyA1 ASP 55 HA 0.04 0.17 0.40 -0.75 4.63 4.48 1xoyA1 ASP 55 HB2 0.04 -0.17 0.17 -0.04 2.71 2.71 1xoyA1 ASP 55 HB3 0.02 -0.09 0.21 -0.04 2.70 2.80 1xoyA1 ALA 56 H 0.01 -0.17 0.04 -0.55 8.40 7.74 1xoyA1 ALA 56 HA 0.01 0.28 0.72 -0.75 4.34 4.59 1xoyA1 ALA 56 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1xoyA1 ASP 57 H 0.00 -0.12 0.14 -0.55 8.40 7.87 1xoyA1 ASP 57 HA -0.02 0.13 0.68 -0.75 4.63 4.66 1xoyA1 ASP 57 HB2 -0.01 -0.08 0.22 -0.04 2.71 2.80 1xoyA1 ASP 57 HB3 -0.05 0.14 0.09 -0.04 2.70 2.85 1xoyA1 GLU 58 H -0.04 0.23 0.22 -0.55 8.60 8.46 1xoyA1 GLU 58 HA -0.05 0.01 0.38 -0.75 4.29 3.88 1xoyA1 GLU 58 HB2 -0.06 -0.12 -0.09 -0.04 2.09 1.77 1xoyA1 GLU 58 HB3 -0.04 0.43 0.11 -0.04 1.99 2.46 1xoyA1 GLU 58 HG2 -0.08 0.15 -0.06 -0.04 2.34 2.31 1xoyA1 GLU 58 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.22 1xoyA1 GLN 59 H -0.10 -0.04 -0.15 -0.55 8.47 7.63 1xoyA1 GLN 59 HA -0.26 0.32 0.92 -0.75 4.36 4.59 1xoyA1 GLN 59 HB2 -0.21 -0.01 -0.02 -0.04 2.15 1.87 1xoyA1 GLN 59 HB3 -0.16 0.12 0.14 -0.04 2.02 2.08 1xoyA1 GLN 59 HG2 -0.11 -0.11 0.13 -0.04 2.40 2.26 1xoyA1 GLN 59 HG3 -0.26 -0.03 0.08 -0.04 2.39 2.14 1xoyA1 GLN 59 HE21 -0.89 -0.05 -0.04 -0.04 6.97 5.95 1xoyA1 GLN 59 HE22 -0.10 0.02 -0.03 -0.04 7.69 7.54 1xoyA1 LEU 60 H -0.25 0.96 0.36 -0.55 8.37 8.90 1xoyA1 LEU 60 HA -0.02 0.06 0.78 -0.75 4.35 4.42 1xoyA1 LEU 60 HB2 -0.09 0.07 0.10 -0.04 1.64 1.67 1xoyA1 LEU 60 HB3 -0.02 -0.08 -0.11 -0.04 1.64 1.38 1xoyA1 LEU 60 HG -0.07 0.19 -0.44 -0.04 1.64 1.28 1xoyA1 LEU 60 HD13 -0.03 -0.02 -0.32 -0.04 0.93 0.52 1xoyA1 LEU 60 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1xoyA1 LEU 61 H 0.10 0.14 0.13 -0.55 8.37 8.19 1xoyA1 LEU 61 HA 0.29 0.32 1.06 -0.75 4.35 5.27 1xoyA1 LEU 61 HB2 0.38 0.02 -0.06 -0.04 1.64 1.95 1xoyA1 LEU 61 HB3 0.25 -0.11 0.19 -0.04 1.64 1.92 1xoyA1 LEU 61 HG 0.27 -0.13 0.04 -0.04 1.64 1.77 1xoyA1 LEU 61 HD13 0.16 0.04 -0.21 -0.04 0.93 0.87 1xoyA1 LEU 61 HD23 0.25 0.04 -0.11 -0.04 0.89 1.03 1xoyA1 ILE 62 H 0.09 0.86 0.33 -0.55 8.25 8.97 1xoyA1 ILE 62 HA 0.05 0.12 1.12 -0.75 4.18 4.72 1xoyA1 ILE 62 HB -0.01 0.02 0.13 -0.04 1.89 1.99 1xoyA1 ILE 62 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.43 1xoyA1 ILE 62 HG13 0.02 -0.03 0.01 -0.04 1.21 1.16 1xoyA1 ILE 62 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.66 1xoyA1 ILE 62 HD13 0.02 -0.05 -0.39 -0.04 0.88 0.42 1xoyA1 TYR 63 H 0.07 0.84 0.43 -0.55 8.29 9.08 1xoyA1 TYR 63 HA -0.16 0.11 1.15 -0.75 4.56 4.90 1xoyA1 TYR 63 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.92 1xoyA1 TYR 63 HB3 -0.12 0.04 0.24 -0.04 2.98 3.10 1xoyA1 TYR 63 HD2 -0.22 0.04 -0.04 -0.04 7.15 6.89 1xoyA1 TYR 63 HE2 -0.17 0.11 -0.07 -0.04 6.85 6.68 1xoyA1 ILE 64 H -0.59 0.72 0.38 -0.55 8.25 8.22 1xoyA1 ILE 64 HA -0.63 0.17 1.07 -0.75 4.18 4.03 1xoyA1 ILE 64 HB -0.52 0.03 0.16 -0.04 1.89 1.51 1xoyA1 ILE 64 HG12 -0.28 -0.05 -0.32 -0.04 1.49 0.80 1xoyA1 ILE 64 HG13 -0.34 -0.01 -0.10 -0.04 1.21 0.72 1xoyA1 ILE 64 HG23 -0.99 -0.01 -0.13 -0.04 0.93 -0.23 1xoyA1 ILE 64 HD13 -0.38 0.05 -0.08 -0.04 0.88 0.42 1xoyA1 PRO 65 HA -0.34 0.14 0.97 -0.51 4.44 4.70 1xoyA1 PRO 65 HB2 -0.10 0.14 0.02 -0.04 2.28 2.29 1xoyA1 PRO 65 HB3 -0.06 0.02 0.08 -0.04 2.02 2.01 1xoyA1 PRO 65 HG2 -0.17 -0.17 -0.12 -0.04 2.03 1.53 1xoyA1 PRO 65 HG3 -0.05 0.27 -0.18 -0.04 2.03 2.02 1xoyA1 PRO 65 HD2 -0.49 -0.05 0.17 -0.04 3.68 3.28 1xoyA1 PRO 65 HD3 -0.59 0.27 -0.05 -0.04 3.65 3.24 1xoyA1 PHE 66 H 0.06 0.78 0.29 -0.55 8.34 8.92 1xoyA1 PHE 66 HA -0.11 -0.01 1.13 -0.75 4.62 4.89 1xoyA1 PHE 66 HB2 -0.04 0.05 -0.01 -0.04 3.15 3.11 1xoyA1 PHE 66 HB3 0.02 0.10 0.21 -0.04 3.06 3.35 1xoyA1 PHE 66 HD2 -0.06 0.03 -0.59 -0.04 7.28 6.62 1xoyA1 PHE 66 HE2 -0.13 -0.01 -0.22 -0.04 7.38 6.98 1xoyA1 PHE 66 HZ -0.16 -0.06 -0.17 -0.04 7.32 6.89 1xoyA1 ASN 67 H 0.23 0.88 0.20 -0.55 8.53 9.30 1xoyA1 ASN 67 HA 0.09 0.12 0.85 -0.75 4.76 5.07 1xoyA1 ASN 67 HB2 0.09 -0.06 0.09 -0.04 2.88 2.96 1xoyA1 ASN 67 HB3 0.09 0.03 -0.02 -0.04 2.79 2.85 1xoyA1 ASN 67 HD21 0.13 0.27 -0.46 -0.04 7.03 6.93 1xoyA1 ASN 67 HD22 0.07 0.31 0.19 -0.04 7.74 8.27 1xoyA1 GLN 68 H 0.26 0.22 0.09 -0.55 8.47 8.50 1xoyA1 GLN 68 HA 0.11 0.18 0.86 -0.75 4.36 4.76 1xoyA1 GLN 68 HB2 0.34 0.01 -0.13 -0.04 2.15 2.32 1xoyA1 GLN 68 HB3 0.26 -0.03 -0.16 -0.04 2.02 2.04 1xoyA1 GLN 68 HG2 0.12 0.07 0.04 -0.04 2.40 2.59 1xoyA1 GLN 68 HG3 0.22 -0.01 -0.03 -0.04 2.39 2.52 1xoyA1 GLN 68 HE21 0.09 -0.07 -0.05 -0.04 6.97 6.90 1xoyA1 GLN 68 HE22 0.02 0.12 0.08 -0.04 7.69 7.87 1xoyA1 VAL 69 H 0.03 0.15 0.11 -0.55 8.24 7.99 1xoyA1 VAL 69 HA -0.07 0.47 0.91 -0.75 4.13 4.68 1xoyA1 VAL 69 HB 0.00 -0.00 -0.02 -0.04 2.12 2.06 1xoyA1 VAL 69 HG13 -0.00 0.01 0.11 -0.04 0.97 1.04 1xoyA1 VAL 69 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 1xoyA1 ILE 70 H -0.24 0.39 0.28 -0.55 8.25 8.13 1xoyA1 ILE 70 HA -0.18 0.16 0.82 -0.75 4.18 4.23 1xoyA1 ILE 70 HB -0.40 -0.20 0.06 -0.04 1.89 1.31 1xoyA1 ILE 70 HG12 -0.78 -0.00 -0.13 -0.04 1.49 0.54 1xoyA1 ILE 70 HG13 -0.52 0.20 -0.07 -0.04 1.21 0.78 1xoyA1 ILE 70 HG23 -0.70 0.02 -0.24 -0.04 0.93 -0.03 1xoyA1 ILE 70 HD13 -0.61 -0.02 -0.34 -0.04 0.88 -0.13 1xoyA1 LYS 71 H -0.14 -0.05 0.06 -0.55 8.42 7.74 1xoyA1 LYS 71 HA -0.12 0.20 0.73 -0.75 4.32 4.38 1xoyA1 LYS 71 HB2 0.06 -0.16 0.00 -0.04 1.87 1.74 1xoyA1 LYS 71 HB3 -0.37 0.39 0.01 -0.04 1.79 1.77 1xoyA1 LYS 71 HG2 -0.15 0.17 -0.21 -0.04 1.46 1.23 1xoyA1 LYS 71 HG3 -0.09 -0.27 -0.17 -0.04 1.46 0.89 1xoyA1 LYS 71 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1xoyA1 LYS 71 HD3 -0.40 0.16 0.10 -0.04 1.68 1.50 1xoyA1 LYS 71 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 1xoyA1 LYS 71 HE3 -0.10 0.16 0.06 -0.04 2.99 3.07 1xoyA1 LEU 72 H -0.13 0.17 -0.01 -0.55 8.37 7.86 1xoyA1 LEU 72 HA -0.22 0.02 0.43 -0.75 4.35 3.82 1xoyA1 LEU 72 HB2 -0.67 -0.02 0.01 -0.04 1.64 0.92 1xoyA1 LEU 72 HB3 -1.48 0.03 -0.03 -0.04 1.64 0.12 1xoyA1 LEU 72 HG -1.00 -0.02 -0.15 -0.04 1.64 0.44 1xoyA1 LEU 72 HD13 -0.33 0.01 -0.20 -0.04 0.93 0.37 1xoyA1 LEU 72 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 1xoyA1 HIS 73 H 0.03 0.50 0.53 -0.55 8.41 8.92 1xoyA1 HIS 73 HA 0.20 0.20 0.98 -0.75 4.63 5.26 1xoyA1 HIS 73 HB2 0.03 -0.03 -0.11 -0.04 3.26 3.11 1xoyA1 HIS 73 HB3 -0.02 0.02 -0.07 -0.04 3.20 3.08 1xoyA1 HIS 73 HD2 -0.45 -0.01 0.08 -0.04 6.97 6.55 1xoyA1 HIS 73 HE1 -0.13 -0.00 -0.08 -0.04 7.75 7.49 1xoyA1 SER 74 H 0.04 0.71 0.40 -0.55 8.46 9.06 1xoyA1 SER 74 HA -0.05 0.25 0.89 -0.75 4.49 4.83 1xoyA1 SER 74 HB2 -0.10 -0.05 -0.37 -0.04 3.95 3.40 1xoyA1 SER 74 HB3 -0.22 0.05 -0.44 -0.04 3.93 3.28 1xoyA1 PHE 75 H -0.27 0.70 0.34 -0.55 8.34 8.56 1xoyA1 PHE 75 HA -0.02 0.12 1.11 -0.75 4.62 5.08 1xoyA1 PHE 75 HB2 0.06 0.01 0.01 -0.04 3.15 3.19 1xoyA1 PHE 75 HB3 -0.14 -0.04 -0.18 -0.04 3.06 2.66 1xoyA1 PHE 75 HD2 0.04 -0.02 -0.17 -0.04 7.28 7.08 1xoyA1 PHE 75 HE2 0.08 0.03 -0.17 -0.04 7.38 7.28 1xoyA1 PHE 75 HZ 0.09 0.03 0.00 -0.04 7.32 7.40 1xoyA1 ALA 76 H 0.14 0.66 0.28 -0.55 8.40 8.94 1xoyA1 ALA 76 HA -0.00 0.13 0.76 -0.75 4.34 4.47 1xoyA1 ALA 76 HB3 0.17 -0.00 -0.20 -0.04 1.41 1.33 1xoyA1 ILE 77 H 0.13 0.21 0.13 -0.55 8.25 8.17 1xoyA1 ILE 77 HA 0.09 0.29 1.13 -0.75 4.18 4.94 1xoyA1 ILE 77 HB 0.15 -0.01 0.04 -0.04 1.89 2.03 1xoyA1 ILE 77 HG12 0.14 0.02 -0.10 -0.04 1.49 1.51 1xoyA1 ILE 77 HG13 0.35 -0.13 -0.29 -0.04 1.21 1.11 1xoyA1 ILE 77 HG23 0.05 0.01 -0.07 -0.04 0.93 0.87 1xoyA1 ILE 77 HD13 0.08 0.00 -0.13 -0.04 0.88 0.79 1xoyA1 LYS 78 H 0.05 0.68 0.39 -0.55 8.42 8.98 1xoyA1 LYS 78 HA 0.03 0.18 0.94 -0.75 4.32 4.72 1xoyA1 LYS 78 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 1xoyA1 LYS 78 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 1xoyA1 LYS 78 HG2 0.03 0.01 -0.22 -0.04 1.46 1.23 1xoyA1 LYS 78 HG3 0.04 -0.08 -0.42 -0.04 1.46 0.96 1xoyA1 LYS 78 HD2 0.03 -0.02 -0.71 -0.04 1.69 0.95 1xoyA1 LYS 78 HD3 0.03 -0.05 -0.19 -0.04 1.68 1.43 1xoyA1 LYS 78 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 1xoyA1 LYS 78 HE3 0.01 0.41 0.02 -0.04 2.99 3.39 1xoyA1 GLY 79 H 0.02 0.41 0.26 -0.55 8.43 8.57 1xoyA1 GLY 79 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 1xoyA1 GLY 79 HA3 0.00 0.31 0.45 -0.51 4.01 4.26 1xoyA1 PRO 80 HA 0.00 0.17 0.64 -0.51 4.44 4.74 1xoyA1 PRO 80 HB2 -0.00 -0.33 -0.00 -0.04 2.28 1.90 1xoyA1 PRO 80 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 1xoyA1 PRO 80 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 1xoyA1 PRO 80 HG3 -0.00 0.11 -0.01 -0.04 2.03 2.09 1xoyA1 PRO 80 HD2 -0.00 0.15 -0.01 -0.04 3.68 3.77 1xoyA1 PRO 80 HD3 -0.00 0.14 0.01 -0.04 3.65 3.75 1xoyA1 GLU 81 H 0.00 0.19 0.18 -0.55 8.60 8.42 1xoyA1 GLU 81 HA 0.00 0.16 0.35 -0.75 4.29 4.05 1xoyA1 GLU 81 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1xoyA1 GLU 81 HB3 0.00 0.04 0.06 -0.04 1.99 2.06 1xoyA1 GLU 81 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 1xoyA1 GLU 81 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 1xoyA1 GLU 82 H -0.00 0.05 -0.11 -0.55 8.60 8.00 1xoyA1 GLU 82 HA -0.00 0.15 0.60 -0.75 4.29 4.28 1xoyA1 GLU 82 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 1xoyA1 GLU 82 HB3 -0.00 0.04 0.02 -0.04 1.99 2.01 1xoyA1 GLU 82 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 1xoyA1 GLU 82 HG3 -0.00 -0.08 0.01 -0.04 2.34 2.23 1xoyA1 GLU 83 H -0.00 0.01 -0.27 -0.55 8.60 7.79 1xoyA1 GLU 83 HA -0.01 0.28 0.66 -0.75 4.29 4.46 1xoyA1 GLU 83 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 1xoyA1 GLU 83 HB3 -0.01 -0.11 0.06 -0.04 1.99 1.89 1xoyA1 GLU 83 HG2 -0.01 0.19 -0.12 -0.04 2.34 2.36 1xoyA1 GLU 83 HG3 -0.00 -0.15 -0.10 -0.04 2.34 2.04 1xoyA1 GLY 84 H -0.01 0.06 -0.60 -0.55 8.43 7.34 1xoyA1 GLY 84 HA2 -0.00 0.25 0.55 -0.51 4.01 4.29 1xoyA1 GLY 84 HA3 0.00 0.10 0.19 -0.51 4.01 3.80 1xoyA1 PRO 85 HA -0.05 0.03 0.44 -0.51 4.44 4.34 1xoyA1 PRO 85 HB2 -0.06 0.00 -0.09 -0.04 2.28 2.09 1xoyA1 PRO 85 HB3 -0.08 0.04 -0.09 -0.04 2.02 1.85 1xoyA1 PRO 85 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 1xoyA1 PRO 85 HG3 -0.03 0.06 -0.12 -0.04 2.03 1.89 1xoyA1 PRO 85 HD2 0.01 0.08 0.02 -0.04 3.68 3.75 1xoyA1 PRO 85 HD3 -0.01 0.26 0.13 -0.04 3.65 4.00 1xoyA1 LYS 86 H -0.05 0.27 0.39 -0.55 8.42 8.48 1xoyA1 LYS 86 HA -0.00 -0.04 0.70 -0.75 4.32 4.22 1xoyA1 LYS 86 HB2 -0.01 -0.02 -0.13 -0.04 1.87 1.66 1xoyA1 LYS 86 HB3 -0.03 0.06 -0.26 -0.04 1.79 1.53 1xoyA1 LYS 86 HG2 0.01 -0.06 0.06 -0.04 1.46 1.44 1xoyA1 LYS 86 HG3 -0.00 0.10 -0.02 -0.04 1.46 1.51 1xoyA1 LYS 86 HD2 -0.01 -0.00 -0.43 -0.04 1.69 1.21 1xoyA1 LYS 86 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 1xoyA1 LYS 86 HE2 -0.02 -0.01 -0.19 -0.04 2.99 2.72 1xoyA1 LYS 86 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1xoyA1 THR 87 H -0.08 0.39 0.07 -0.55 8.28 8.12 1xoyA1 THR 87 HA -0.07 0.26 0.74 -0.75 4.39 4.58 1xoyA1 THR 87 HB -0.12 -0.26 0.29 -0.04 4.32 4.19 1xoyA1 THR 87 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.09 1xoyA1 VAL 88 H -0.13 0.83 0.32 -0.55 8.24 8.70 1xoyA1 VAL 88 HA -0.31 0.10 0.84 -0.75 4.13 4.01 1xoyA1 VAL 88 HB -0.36 -0.11 0.03 -0.04 2.12 1.64 1xoyA1 VAL 88 HG13 -0.83 -0.02 -0.25 -0.04 0.97 -0.17 1xoyA1 VAL 88 HG23 -0.12 0.04 -0.35 -0.04 0.95 0.47 1xoyA1 LYS 89 H -0.28 0.69 0.37 -0.55 8.42 8.64 1xoyA1 LYS 89 HA -0.17 0.29 1.25 -0.75 4.32 4.94 1xoyA1 LYS 89 HB2 0.21 0.06 0.18 -0.04 1.87 2.28 1xoyA1 LYS 89 HB3 0.18 0.04 0.13 -0.04 1.79 2.09 1xoyA1 LYS 89 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 1xoyA1 LYS 89 HG3 -0.02 -0.10 -0.31 -0.04 1.46 0.98 1xoyA1 LYS 89 HD2 0.29 -0.05 -0.05 -0.04 1.69 1.84 1xoyA1 LYS 89 HD3 0.17 0.10 -0.00 -0.04 1.68 1.91 1xoyA1 LYS 89 HE2 0.07 0.03 -0.03 -0.04 2.99 3.01 1xoyA1 LYS 89 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 1xoyA1 PHE 90 H 0.18 0.42 0.41 -0.55 8.34 8.80 1xoyA1 PHE 90 HA 0.07 0.37 1.12 -0.75 4.62 5.43 1xoyA1 PHE 90 HB2 0.24 -0.12 0.04 -0.04 3.15 3.27 1xoyA1 PHE 90 HB3 0.15 -0.01 0.03 -0.04 3.06 3.20 1xoyA1 PHE 90 HD2 0.02 0.05 -0.13 -0.04 7.28 7.18 1xoyA1 PHE 90 HE2 -0.25 -0.02 -0.21 -0.04 7.38 6.85 1xoyA1 PHE 90 HZ -1.01 -0.00 -0.18 -0.04 7.32 6.09 1xoyA1 PHE 91 H 0.02 0.59 0.30 -0.55 8.34 8.71 1xoyA1 PHE 91 HA 0.12 -0.06 0.41 -0.75 4.62 4.33 1xoyA1 PHE 91 HB2 0.03 0.15 0.07 -0.04 3.15 3.36 1xoyA1 PHE 91 HB3 0.08 0.11 0.15 -0.04 3.06 3.36 1xoyA1 PHE 91 HD2 0.04 0.05 -0.28 -0.04 7.28 7.04 1xoyA1 PHE 91 HE2 -0.03 -0.01 -0.23 -0.04 7.38 7.07 1xoyA1 PHE 91 HZ -0.03 0.09 -0.17 -0.04 7.32 7.17 1xoyA1 SER 92 H 0.14 0.16 0.16 -0.55 8.46 8.36 1xoyA1 SER 92 HA 0.10 0.22 0.92 -0.75 4.49 4.98 1xoyA1 SER 92 HB2 0.30 -0.08 0.14 -0.04 3.95 4.27 1xoyA1 SER 92 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1xoyA1 ASN 93 H 0.09 0.19 0.26 -0.55 8.53 8.53 1xoyA1 ASN 93 HA 0.06 -0.06 0.33 -0.75 4.76 4.34 1xoyA1 ASN 93 HB2 0.04 0.24 -0.01 -0.04 2.88 3.10 1xoyA1 ASN 93 HB3 0.03 -0.00 0.22 -0.04 2.79 3.00 1xoyA1 ASN 93 HD21 0.03 -0.17 0.15 -0.04 7.03 7.00 1xoyA1 ASN 93 HD22 0.01 0.37 0.25 -0.04 7.74 8.32 1xoyA1 LYS 94 H 0.12 0.04 -0.49 -0.55 8.42 7.54 1xoyA1 LYS 94 HA 0.05 0.15 0.75 -0.75 4.32 4.51 1xoyA1 LYS 94 HB2 0.07 0.14 -0.40 -0.04 1.87 1.64 1xoyA1 LYS 94 HB3 0.33 -0.05 -0.23 -0.04 1.79 1.80 1xoyA1 LYS 94 HG2 -0.11 -0.06 -0.24 -0.04 1.46 1.01 1xoyA1 LYS 94 HG3 0.03 0.05 -0.54 -0.04 1.46 0.96 1xoyA1 LYS 94 HD2 -0.21 0.00 -0.07 -0.04 1.69 1.37 1xoyA1 LYS 94 HD3 -0.23 -0.00 -0.09 -0.04 1.68 1.31 1xoyA1 LYS 94 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1xoyA1 LYS 94 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1xoyA1 GLU 95 H 0.05 0.21 -0.00 -0.55 8.60 8.31 1xoyA1 GLU 95 HA -0.04 0.04 0.73 -0.75 4.29 4.27 1xoyA1 GLU 95 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 1xoyA1 GLU 95 HB3 0.03 0.03 -0.03 -0.04 1.99 1.99 1xoyA1 GLU 95 HG2 0.10 0.06 -0.04 -0.04 2.34 2.41 1xoyA1 GLU 95 HG3 0.16 -0.02 -0.10 -0.04 2.34 2.34 1xoyA1 HIS 96 H -0.83 0.10 0.03 -0.55 8.41 7.17 1xoyA1 HIS 96 HA -0.38 -0.08 0.33 -0.75 4.63 3.75 1xoyA1 HIS 96 HB2 -0.14 0.22 -0.07 -0.04 3.26 3.23 1xoyA1 HIS 96 HB3 -0.13 -0.03 -0.04 -0.04 3.20 2.95 1xoyA1 HIS 96 HD2 -0.14 -0.04 -0.06 -0.04 6.97 6.69 1xoyA1 HIS 96 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.63 1xoyA1 MET 97 H -0.04 0.18 -0.00 -0.55 8.47 8.05 1xoyA1 MET 97 HA -0.05 0.05 0.35 -0.75 4.52 4.12 1xoyA1 MET 97 HB2 -0.10 0.19 -0.14 -0.04 2.15 2.05 1xoyA1 MET 97 HB3 0.30 -0.04 -0.14 -0.04 2.03 2.11 1xoyA1 MET 97 HG2 -0.18 0.11 -0.39 -0.04 2.63 2.12 1xoyA1 MET 97 HG3 -0.25 -0.04 -0.01 -0.04 2.56 2.22 1xoyA1 MET 97 HE3 -1.11 0.02 -0.15 -0.04 2.10 0.82 1xoyA1 CYS 98 H -0.07 0.17 0.08 -0.55 8.50 8.13 1xoyA1 CYS 98 HA 0.01 0.22 0.81 -0.75 4.58 4.86 1xoyA1 CYS 98 HB2 -0.27 -0.02 0.12 -0.04 2.97 2.76 1xoyA1 CYS 98 HB3 -0.09 0.10 0.05 -0.04 2.97 2.99 1xoyA1 PHE 99 H -0.14 0.21 0.11 -0.55 8.34 7.96 1xoyA1 PHE 99 HA -0.40 0.10 0.14 -0.75 4.62 3.71 1xoyA1 PHE 99 HB2 -0.67 0.08 -0.01 -0.04 3.15 2.52 1xoyA1 PHE 99 HB3 -0.55 0.03 -0.00 -0.04 3.06 2.49 1xoyA1 PHE 99 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 1xoyA1 PHE 99 HE2 0.05 0.04 -0.02 -0.04 7.38 7.41 1xoyA1 PHE 99 HZ 0.04 0.04 0.00 -0.04 7.32 7.36 1xoyA1 SER 100 H -0.48 0.02 -0.43 -0.55 8.46 7.03 1xoyA1 SER 100 HA -0.10 0.13 0.38 -0.75 4.49 4.15 1xoyA1 SER 100 HB2 -0.29 -0.00 0.05 -0.04 3.95 3.67 1xoyA1 SER 100 HB3 -0.18 -0.03 0.00 -0.04 3.93 3.68 1xoyA1 ASN 101 H -0.14 0.36 -0.19 -0.55 8.53 8.00 1xoyA1 ASN 101 HA 0.04 0.18 0.58 -0.75 4.76 4.80 1xoyA1 ASN 101 HB2 -0.17 0.06 0.04 -0.04 2.88 2.78 1xoyA1 ASN 101 HB3 0.07 0.05 0.03 -0.04 2.79 2.90 1xoyA1 ASN 101 HD21 -0.11 -0.05 0.06 -0.04 7.03 6.89 1xoyA1 ASN 101 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.64 1xoyA1 VAL 102 H -0.18 0.16 -0.26 -0.55 8.24 7.41 1xoyA1 VAL 102 HA -0.32 0.09 0.22 -0.75 4.13 3.37 1xoyA1 VAL 102 HB -0.37 0.09 -0.04 -0.04 2.12 1.76 1xoyA1 VAL 102 HG13 -0.13 0.01 -0.08 -0.04 0.97 0.73 1xoyA1 VAL 102 HG23 -0.35 0.03 -0.28 -0.04 0.95 0.31 1xoyA1 ASN 103 H -0.05 0.07 -1.00 -0.55 8.53 7.00 1xoyA1 ASN 103 HA 0.02 0.12 0.49 -0.75 4.76 4.63 1xoyA1 ASN 103 HB2 0.00 0.13 -0.01 -0.04 2.88 2.97 1xoyA1 ASN 103 HB3 0.02 -0.04 0.02 -0.04 2.79 2.76 1xoyA1 ASN 103 HD21 0.13 -0.11 -0.08 -0.04 7.03 6.93 1xoyA1 ASN 103 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 1xoyA1 ASP 104 H 0.04 0.35 -0.22 -0.55 8.40 8.02 1xoyA1 ASP 104 HA -0.06 0.14 0.71 -0.75 4.63 4.66 1xoyA1 ASP 104 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.60 1xoyA1 ASP 104 HB3 -0.07 0.05 0.08 -0.04 2.70 2.72 1xoyA1 PHE 105 H 0.16 0.19 -0.07 -0.55 8.34 8.07 1xoyA1 PHE 105 HA -0.07 0.16 0.73 -0.75 4.62 4.69 1xoyA1 PHE 105 HB2 -0.24 -0.07 -0.03 -0.04 3.15 2.77 1xoyA1 PHE 105 HB3 -0.13 0.09 -0.10 -0.04 3.06 2.87 1xoyA1 PHE 105 HD2 -0.11 0.19 -0.01 -0.04 7.28 7.31 1xoyA1 PHE 105 HE2 -0.07 -0.04 -0.03 -0.04 7.38 7.20 1xoyA1 PHE 105 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 1xoyA1 PRO 106 HA 0.04 0.09 0.48 -0.51 4.44 4.54 1xoyA1 PRO 106 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1xoyA1 PRO 106 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1xoyA1 PRO 106 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 1xoyA1 PRO 106 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 1xoyA1 PRO 106 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 1xoyA1 PRO 106 HD3 -0.07 0.25 0.25 -0.04 3.65 4.04 1xoyA1 PRO 107 HA 0.17 0.06 0.47 -0.51 4.44 4.63 1xoyA1 PRO 107 HB2 0.14 -0.06 -0.11 -0.04 2.28 2.20 1xoyA1 PRO 107 HB3 0.20 -0.03 0.23 -0.04 2.02 2.38 1xoyA1 PRO 107 HG2 0.09 -0.04 0.05 -0.04 2.03 2.09 1xoyA1 PRO 107 HG3 0.11 0.12 0.10 -0.04 2.03 2.32 1xoyA1 PRO 107 HD2 0.06 0.02 0.14 -0.04 3.68 3.87 1xoyA1 PRO 107 HD3 0.06 0.29 0.27 -0.04 3.65 4.23 1xoyA1 SER 108 H 0.23 0.67 0.39 -0.55 8.46 9.20 1xoyA1 SER 108 HA -0.08 0.11 0.47 -0.75 4.49 4.23 1xoyA1 SER 108 HB2 0.23 -0.06 -0.00 -0.04 3.95 4.07 1xoyA1 SER 108 HB3 -0.73 -0.00 0.01 -0.04 3.93 3.16 1xoyA1 ASP 109 H 0.31 0.29 0.11 -0.55 8.40 8.56 1xoyA1 ASP 109 HA 0.15 0.18 0.59 -0.75 4.63 4.79 1xoyA1 ASP 109 HB2 0.28 0.09 -0.21 -0.04 2.71 2.83 1xoyA1 ASP 109 HB3 0.43 -0.05 -0.12 -0.04 2.70 2.93 1xoyA1 THR 110 H 0.13 0.23 0.12 -0.55 8.28 8.22 1xoyA1 THR 110 HA 0.01 0.37 1.10 -0.75 4.39 5.11 1xoyA1 THR 110 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 1xoyA1 THR 110 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1xoyA1 ALA 111 H -0.11 0.75 0.31 -0.55 8.40 8.80 1xoyA1 ALA 111 HA 0.09 0.17 0.91 -0.75 4.34 4.76 1xoyA1 ALA 111 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 1xoyA1 GLU 112 H 0.15 0.19 0.23 -0.55 8.60 8.62 1xoyA1 GLU 112 HA 0.03 0.60 1.03 -0.75 4.29 5.20 1xoyA1 GLU 112 HB2 0.07 -0.07 0.04 -0.04 2.09 2.09 1xoyA1 GLU 112 HB3 0.04 0.05 -0.04 -0.04 1.99 1.99 1xoyA1 GLU 112 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1xoyA1 GLU 112 HG3 0.02 0.06 -0.10 -0.04 2.34 2.29 1xoyA1 LEU 113 H 0.04 0.23 0.25 -0.55 8.37 8.35 1xoyA1 LEU 113 HA 0.16 0.02 0.69 -0.75 4.35 4.46 1xoyA1 LEU 113 HB2 0.05 0.46 0.13 -0.04 1.64 2.24 1xoyA1 LEU 113 HB3 0.03 -0.10 0.07 -0.04 1.64 1.60 1xoyA1 LEU 113 HG 0.05 0.05 -0.16 -0.04 1.64 1.53 1xoyA1 LEU 113 HD13 0.10 0.04 -0.03 -0.04 0.93 0.99 1xoyA1 LEU 113 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1xoyA1 THR 114 H 0.09 0.18 0.31 -0.55 8.28 8.31 1xoyA1 THR 114 HA 0.03 0.21 0.73 -0.75 4.39 4.62 1xoyA1 THR 114 HB 0.01 -0.09 0.18 -0.04 4.32 4.38 1xoyA1 THR 114 HG23 0.05 0.09 0.06 -0.04 1.22 1.38 1xoyA1 GLU 115 H 0.01 0.21 0.18 -0.55 8.60 8.45 1xoyA1 GLU 115 HA 0.01 0.17 0.45 -0.75 4.29 4.16 1xoyA1 GLU 115 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1xoyA1 GLU 115 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 1xoyA1 GLU 115 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 1xoyA1 GLU 115 HG3 0.00 -0.06 0.14 -0.04 2.34 2.38 1xoyA1 GLU 116 H -0.00 0.05 -0.18 -0.55 8.60 7.92 1xoyA1 GLU 116 HA -0.01 0.18 0.51 -0.75 4.29 4.21 1xoyA1 GLU 116 HB2 -0.03 0.07 0.01 -0.04 2.09 2.10 1xoyA1 GLU 116 HB3 -0.02 0.03 0.06 -0.04 1.99 2.01 1xoyA1 GLU 116 HG2 -0.02 -0.14 0.06 -0.04 2.34 2.20 1xoyA1 GLU 116 HG3 -0.04 0.08 -0.08 -0.04 2.34 2.25 1xoyA1 ASN 117 H -0.01 0.07 -0.29 -0.55 8.53 7.75 1xoyA1 ASN 117 HA -0.05 0.26 0.57 -0.75 4.76 4.78 1xoyA1 ASN 117 HB2 0.01 -0.19 0.30 -0.04 2.88 2.95 1xoyA1 ASN 117 HB3 0.05 0.15 0.16 -0.04 2.79 3.11 1xoyA1 ASN 117 HD21 -0.17 0.49 0.36 -0.04 7.03 7.66 1xoyA1 ASN 117 HD22 -0.28 0.06 0.25 -0.04 7.74 7.72 1xoyA1 LEU 118 H 0.01 0.34 -0.28 -0.55 8.37 7.89 1xoyA1 LEU 118 HA 0.02 0.05 0.38 -0.75 4.35 4.05 1xoyA1 LEU 118 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1xoyA1 LEU 118 HB3 0.01 0.28 0.11 -0.04 1.64 2.00 1xoyA1 LEU 118 HG 0.01 -0.07 -0.02 -0.04 1.64 1.52 1xoyA1 LEU 118 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 1xoyA1 LEU 118 HD23 0.01 -0.06 -0.19 -0.04 0.89 0.62 1xoyA1 LYS 119 H 0.00 0.16 -1.10 -0.55 8.42 6.93 1xoyA1 LYS 119 HA 0.01 0.13 0.70 -0.75 4.32 4.40 1xoyA1 LYS 119 HB2 -0.01 0.13 0.04 -0.04 1.87 1.99 1xoyA1 LYS 119 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 1xoyA1 LYS 119 HG2 -0.00 -0.02 -0.09 -0.04 1.46 1.31 1xoyA1 LYS 119 HG3 -0.00 0.26 0.02 -0.04 1.46 1.70 1xoyA1 LYS 119 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 1xoyA1 LYS 119 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xoyA1 LYS 119 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1xoyA1 LYS 119 HE3 -0.00 0.09 -0.32 -0.04 2.99 2.72 1xoyA1 GLY 120 H 0.01 0.39 -0.11 -0.55 8.43 8.17 1xoyA1 GLY 120 HA2 0.04 -0.00 0.19 -0.51 4.01 3.73 1xoyA1 GLY 120 HA3 0.02 0.14 0.77 -0.51 4.01 4.43 1xoyA1 LYS 121 H -0.02 0.20 0.17 -0.55 8.42 8.21 1xoyA1 LYS 121 HA -0.05 0.24 0.88 -0.75 4.32 4.63 1xoyA1 LYS 121 HB2 -0.04 0.02 -0.08 -0.04 1.87 1.73 1xoyA1 LYS 121 HB3 -0.06 -0.11 -0.18 -0.04 1.79 1.40 1xoyA1 LYS 121 HG2 -0.09 0.06 -0.37 -0.04 1.46 1.02 1xoyA1 LYS 121 HG3 -0.07 0.04 -0.04 -0.04 1.46 1.35 1xoyA1 LYS 121 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 1xoyA1 LYS 121 HD3 -0.05 -0.14 -0.10 -0.04 1.68 1.36 1xoyA1 LYS 121 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.90 1xoyA1 LYS 121 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1xoyA1 PRO 122 HA -0.06 0.17 0.24 -0.51 4.44 4.27 1xoyA1 PRO 122 HB2 -0.15 -0.01 0.02 -0.04 2.28 2.10 1xoyA1 PRO 122 HB3 -0.03 -0.04 -0.15 -0.04 2.02 1.76 1xoyA1 PRO 122 HG2 -0.35 0.03 0.01 -0.04 2.03 1.67 1xoyA1 PRO 122 HG3 -0.42 0.04 -0.07 -0.04 2.03 1.54 1xoyA1 PRO 122 HD2 -0.13 0.05 0.16 -0.04 3.68 3.72 1xoyA1 PRO 122 HD3 -0.10 0.38 0.21 -0.04 3.65 4.10 1xoyA1 VAL 123 H -0.54 0.74 0.48 -0.55 8.24 8.37 1xoyA1 VAL 123 HA -0.22 0.12 0.88 -0.75 4.13 4.16 1xoyA1 VAL 123 HB -1.35 -0.05 0.20 -0.04 2.12 0.88 1xoyA1 VAL 123 HG13 -0.03 0.04 0.01 -0.04 0.97 0.95 1xoyA1 VAL 123 HG23 -0.25 0.04 0.11 -0.04 0.95 0.81 1xoyA1 VAL 124 H -0.13 0.13 0.19 -0.55 8.24 7.87 1xoyA1 VAL 124 HA -0.18 0.22 0.96 -0.75 4.13 4.38 1xoyA1 VAL 124 HB -0.30 0.12 0.15 -0.04 2.12 2.05 1xoyA1 VAL 124 HG13 -0.39 0.00 -0.06 -0.04 0.97 0.48 1xoyA1 VAL 124 HG23 -0.07 -0.02 0.08 -0.04 0.95 0.89 1xoyA1 LEU 125 H 0.01 0.47 0.22 -0.55 8.37 8.52 1xoyA1 LEU 125 HA 0.17 0.22 0.85 -0.75 4.35 4.83 1xoyA1 LEU 125 HB2 0.18 -0.13 0.03 -0.04 1.64 1.68 1xoyA1 LEU 125 HB3 0.28 0.03 -0.11 -0.04 1.64 1.80 1xoyA1 LEU 125 HG 0.17 0.03 -0.22 -0.04 1.64 1.58 1xoyA1 LEU 125 HD13 -0.12 -0.00 -0.47 -0.04 0.93 0.29 1xoyA1 LEU 125 HD23 -0.56 -0.02 -0.22 -0.04 0.89 0.05 1xoyA1 LYS 126 H 0.21 0.13 0.06 -0.55 8.42 8.27 1xoyA1 LYS 126 HA 0.16 0.08 0.54 -0.75 4.32 4.34 1xoyA1 LYS 126 HB2 0.11 0.10 0.24 -0.04 1.87 2.28 1xoyA1 LYS 126 HB3 0.09 -0.03 0.11 -0.04 1.79 1.92 1xoyA1 LYS 126 HG2 0.12 -0.05 0.13 -0.04 1.46 1.62 1xoyA1 LYS 126 HG3 0.08 0.09 0.09 -0.04 1.46 1.68 1xoyA1 LYS 126 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 1xoyA1 LYS 126 HD3 0.11 -0.02 -0.12 -0.04 1.68 1.60 1xoyA1 LYS 126 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 1xoyA1 LYS 126 HE3 0.07 0.03 0.03 -0.04 2.99 3.07 1xoyA1 TYR 127 H 0.29 0.39 0.41 -0.55 8.29 8.83 1xoyA1 TYR 127 HA 0.24 0.21 0.44 -0.75 4.56 4.69 1xoyA1 TYR 127 HB2 0.25 0.10 0.21 -0.04 3.06 3.58 1xoyA1 TYR 127 HB3 0.15 -0.05 0.13 -0.04 2.98 3.17 1xoyA1 TYR 127 HD2 0.11 0.07 -0.12 -0.04 7.15 7.16 1xoyA1 TYR 127 HE2 -0.04 -0.08 -0.11 -0.04 6.85 6.58 1xoyA1 VAL 128 H 0.17 0.01 -0.26 -0.55 8.24 7.61 1xoyA1 VAL 128 HA 0.02 0.12 0.32 -0.75 4.13 3.84 1xoyA1 VAL 128 HB 0.09 -0.02 0.06 -0.04 2.12 2.21 1xoyA1 VAL 128 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1xoyA1 VAL 128 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1xoyA1 LYS 129 H -0.00 0.20 -0.47 -0.55 8.42 7.59 1xoyA1 LYS 129 HA -0.11 0.18 0.77 -0.75 4.32 4.40 1xoyA1 LYS 129 HB2 -0.11 -0.02 0.04 -0.04 1.87 1.73 1xoyA1 LYS 129 HB3 -0.34 0.08 0.10 -0.04 1.79 1.59 1xoyA1 LYS 129 HG2 -0.37 -0.09 -0.10 -0.04 1.46 0.85 1xoyA1 LYS 129 HG3 -0.15 -0.01 0.08 -0.04 1.46 1.35 1xoyA1 LYS 129 HD2 -0.29 0.06 0.17 -0.04 1.69 1.60 1xoyA1 LYS 129 HD3 -0.15 -0.03 0.04 -0.04 1.68 1.51 1xoyA1 LYS 129 HE2 -0.06 -0.07 0.03 -0.04 2.99 2.86 1xoyA1 LYS 129 HE3 -0.07 -0.07 0.08 -0.04 2.99 2.88 1xoyA1 PHE 130 H -0.00 0.21 -0.09 -0.55 8.34 7.90 1xoyA1 PHE 130 HA -0.10 0.03 0.63 -0.75 4.62 4.42 1xoyA1 PHE 130 HB2 -0.14 0.23 0.24 -0.04 3.15 3.44 1xoyA1 PHE 130 HB3 -0.15 -0.34 0.11 -0.04 3.06 2.64 1xoyA1 PHE 130 HD2 -0.07 0.13 -0.08 -0.04 7.28 7.23 1xoyA1 PHE 130 HE2 -0.09 -0.07 -0.13 -0.04 7.38 7.05 1xoyA1 PHE 130 HZ -0.22 -0.06 -0.14 -0.04 7.32 6.86 1xoyA1 GLN 131 H -0.07 0.22 0.22 -0.55 8.47 8.30 1xoyA1 GLN 131 HA -0.18 0.21 0.86 -0.75 4.36 4.50 1xoyA1 GLN 131 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.09 1xoyA1 GLN 131 HB3 -0.08 -0.03 -0.01 -0.04 2.02 1.86 1xoyA1 GLN 131 HG2 -0.12 0.04 -0.60 -0.04 2.40 1.69 1xoyA1 GLN 131 HG3 -0.07 -0.02 -0.07 -0.04 2.39 2.19 1xoyA1 GLN 131 HE21 -0.34 0.29 -0.51 -0.04 6.97 6.36 1xoyA1 GLN 131 HE22 -0.39 -0.12 -0.06 -0.04 7.69 7.08 1xoyA1 ASN 132 H -0.04 0.11 0.17 -0.55 8.53 8.23 1xoyA1 ASN 132 HA -0.05 0.20 0.84 -0.75 4.76 4.99 1xoyA1 ASN 132 HB2 -0.02 0.00 0.19 -0.04 2.88 3.01 1xoyA1 ASN 132 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.68 1xoyA1 ASN 132 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1xoyA1 ASN 132 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.67 1xoyA1 VAL 133 H -0.08 0.33 0.05 -0.55 8.24 7.99 1xoyA1 VAL 133 HA 0.01 0.12 1.05 -0.75 4.13 4.56 1xoyA1 VAL 133 HB -0.31 0.03 0.14 -0.04 2.12 1.94 1xoyA1 VAL 133 HG13 -0.21 0.02 -0.20 -0.04 0.97 0.55 1xoyA1 VAL 133 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 1xoyA1 ARG 134 H 0.05 0.13 0.05 -0.55 8.46 8.14 1xoyA1 ARG 134 HA 0.11 0.29 0.75 -0.75 4.34 4.73 1xoyA1 ARG 134 HB2 0.07 -0.04 0.04 -0.04 1.90 1.92 1xoyA1 ARG 134 HB3 0.08 0.05 0.02 -0.04 1.80 1.92 1xoyA1 ARG 134 HG2 0.03 -0.08 -0.18 -0.04 1.67 1.40 1xoyA1 ARG 134 HG3 0.04 0.03 -0.05 -0.04 1.67 1.66 1xoyA1 ARG 134 HD2 0.06 0.07 -0.09 -0.04 3.22 3.23 1xoyA1 ARG 134 HD3 0.06 0.09 -0.23 -0.04 3.22 3.10 1xoyA1 SER 135 H 0.12 0.02 0.23 -0.55 8.46 8.28 1xoyA1 SER 135 HA 0.01 0.23 1.00 -0.75 4.49 4.98 1xoyA1 SER 135 HB2 0.29 0.14 -0.12 -0.04 3.95 4.22 1xoyA1 SER 135 HB3 0.17 0.07 -0.22 -0.04 3.93 3.91 1xoyA1 LEU 136 H -0.22 0.77 0.28 -0.55 8.37 8.66 1xoyA1 LEU 136 HA 0.04 0.13 0.68 -0.75 4.35 4.45 1xoyA1 LEU 136 HB2 0.26 -0.00 -0.14 -0.04 1.64 1.72 1xoyA1 LEU 136 HB3 0.16 0.04 0.06 -0.04 1.64 1.85 1xoyA1 LEU 136 HG 0.09 0.02 -0.36 -0.04 1.64 1.35 1xoyA1 LEU 136 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.95 1xoyA1 LEU 136 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1xoyA1 THR 137 H -0.30 0.75 0.30 -0.55 8.28 8.48 1xoyA1 THR 137 HA -0.16 0.16 1.33 -0.75 4.39 4.97 1xoyA1 THR 137 HB -2.11 -0.00 0.12 -0.04 4.32 2.28 1xoyA1 THR 137 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1xoyA1 ILE 138 H -0.05 0.85 0.40 -0.55 8.25 8.90 1xoyA1 ILE 138 HA 0.02 0.23 1.03 -0.75 4.18 4.70 1xoyA1 ILE 138 HB -0.01 -0.04 0.21 -0.04 1.89 2.01 1xoyA1 ILE 138 HG12 0.22 0.01 -0.15 -0.04 1.49 1.53 1xoyA1 ILE 138 HG13 0.01 0.00 -0.18 -0.04 1.21 1.00 1xoyA1 ILE 138 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.63 1xoyA1 ILE 138 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 1xoyA1 PHE 139 H 0.05 0.88 0.29 -0.55 8.34 9.00 1xoyA1 PHE 139 HA -0.00 0.26 1.23 -0.75 4.62 5.35 1xoyA1 PHE 139 HB2 0.20 -0.05 -0.13 -0.04 3.15 3.14 1xoyA1 PHE 139 HB3 0.11 0.02 0.06 -0.04 3.06 3.20 1xoyA1 PHE 139 HD2 0.04 0.02 -0.12 -0.04 7.28 7.18 1xoyA1 PHE 139 HE2 -0.17 0.00 -0.21 -0.04 7.38 6.96 1xoyA1 PHE 139 HZ -0.12 0.01 -0.13 -0.04 7.32 7.03 1xoyA1 ILE 140 H -0.25 0.62 0.23 -0.55 8.25 8.30 1xoyA1 ILE 140 HA -0.38 0.33 1.27 -0.75 4.18 4.64 1xoyA1 ILE 140 HB -0.19 0.01 -0.05 -0.04 1.89 1.62 1xoyA1 ILE 140 HG12 -0.13 0.04 0.04 -0.04 1.49 1.41 1xoyA1 ILE 140 HG13 -0.17 -0.04 0.16 -0.04 1.21 1.11 1xoyA1 ILE 140 HG23 -0.18 -0.00 -0.17 -0.04 0.93 0.54 1xoyA1 ILE 140 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1xoyA1 GLU 141 H -0.45 0.47 0.26 -0.55 8.60 8.34 1xoyA1 GLU 141 HA -0.49 0.06 0.84 -0.75 4.29 3.94 1xoyA1 GLU 141 HB2 -0.17 -0.02 0.03 -0.04 2.09 1.89 1xoyA1 GLU 141 HB3 -0.86 -0.00 -0.10 -0.04 1.99 0.98 1xoyA1 GLU 141 HG2 -0.26 0.08 0.05 -0.04 2.34 2.17 1xoyA1 GLU 141 HG3 -0.13 -0.01 -0.09 -0.04 2.34 2.06 1xoyA1 ALA 142 H -0.19 0.22 0.19 -0.55 8.40 8.07 1xoyA1 ALA 142 HA -0.09 0.20 0.86 -0.75 4.34 4.56 1xoyA1 ALA 142 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 1xoyA1 ASN 143 H -0.05 0.15 0.13 -0.55 8.53 8.21 1xoyA1 ASN 143 HA -0.05 -0.09 1.17 -0.75 4.76 5.04 1xoyA1 ASN 143 HB2 -0.03 0.22 -0.10 -0.04 2.88 2.93 1xoyA1 ASN 143 HB3 -0.05 0.04 -0.28 -0.04 2.79 2.47 1xoyA1 ASN 143 HD21 -0.03 0.07 -0.62 -0.04 7.03 6.41 1xoyA1 ASN 143 HD22 -0.02 -0.15 -0.53 -0.04 7.74 6.99 1xoyA1 GLN 144 H -0.02 0.94 0.25 -0.55 8.47 9.10 1xoyA1 GLN 144 HA -0.01 0.01 0.34 -0.75 4.36 3.96 1xoyA1 GLN 144 HB2 -0.00 0.07 0.12 -0.04 2.15 2.29 1xoyA1 GLN 144 HB3 -0.00 0.02 0.23 -0.04 2.02 2.22 1xoyA1 GLN 144 HG2 0.00 0.15 0.09 -0.04 2.40 2.61 1xoyA1 GLN 144 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 1xoyA1 GLN 144 HE21 0.01 -0.07 0.03 -0.04 6.97 6.89 1xoyA1 GLN 144 HE22 0.02 0.27 0.09 -0.04 7.69 8.02 1xoyA1 SER 145 H -0.01 0.29 0.06 -0.55 8.46 8.25 1xoyA1 SER 145 HA -0.00 0.22 0.64 -0.75 4.49 4.59 1xoyA1 SER 145 HB2 -0.01 0.03 0.11 -0.04 3.95 4.05 1xoyA1 SER 145 HB3 -0.00 0.02 0.13 -0.04 3.93 4.03 1xoyA1 GLY 146 H -0.02 0.19 -0.46 -0.55 8.43 7.59 1xoyA1 GLY 146 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.71 1xoyA1 GLY 146 HA3 -0.01 0.14 0.53 -0.51 4.01 4.16 1xoyA1 SER 147 H -0.01 0.07 -0.12 -0.55 8.46 7.84 1xoyA1 SER 147 HA -0.01 0.20 0.30 -0.75 4.49 4.23 1xoyA1 SER 147 HB2 -0.01 0.16 -0.01 -0.04 3.95 4.05 1xoyA1 SER 147 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1xoyA1 GLU 148 H -0.02 0.02 -0.62 -0.55 8.60 7.44 1xoyA1 GLU 148 HA -0.02 -0.02 0.28 -0.75 4.29 3.78 1xoyA1 GLU 148 HB2 -0.01 0.21 0.10 -0.04 2.09 2.36 1xoyA1 GLU 148 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 1xoyA1 GLU 148 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1xoyA1 GLU 148 HG3 -0.01 0.04 -0.25 -0.04 2.34 2.09 1xoyA1 VAL 149 H -0.01 0.70 -0.41 -0.55 8.24 7.97 1xoyA1 VAL 149 HA -0.01 0.19 0.87 -0.75 4.13 4.42 1xoyA1 VAL 149 HB -0.00 0.03 -0.01 -0.04 2.12 2.10 1xoyA1 VAL 149 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 1xoyA1 VAL 149 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 1xoyA1 THR 150 H -0.02 0.21 0.15 -0.55 8.28 8.07 1xoyA1 THR 150 HA -0.02 0.25 0.88 -0.75 4.39 4.75 1xoyA1 THR 150 HB -0.04 -0.06 -0.02 -0.04 4.32 4.16 1xoyA1 THR 150 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1xoyA1 LYS 151 H -0.01 0.87 0.29 -0.55 8.42 9.02 1xoyA1 LYS 151 HA -0.02 0.16 0.98 -0.75 4.32 4.68 1xoyA1 LYS 151 HB2 -0.01 0.00 -0.13 -0.04 1.87 1.68 1xoyA1 LYS 151 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.68 1xoyA1 LYS 151 HG2 -0.02 -0.00 -0.41 -0.04 1.46 0.99 1xoyA1 LYS 151 HG3 -0.04 0.05 -0.11 -0.04 1.46 1.32 1xoyA1 LYS 151 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.45 1xoyA1 LYS 151 HD3 -0.03 0.02 -0.17 -0.04 1.68 1.46 1xoyA1 LYS 151 HE2 -0.03 0.02 -0.15 -0.04 2.99 2.78 1xoyA1 LYS 151 HE3 -0.01 -0.03 -0.12 -0.04 2.99 2.78 1xoyA1 VAL 152 H -0.02 0.93 0.33 -0.55 8.24 8.93 1xoyA1 VAL 152 HA 0.00 0.23 1.10 -0.75 4.13 4.71 1xoyA1 VAL 152 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 1xoyA1 VAL 152 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 1xoyA1 VAL 152 HG23 -0.01 -0.02 -0.28 -0.04 0.95 0.60 1xoyA1 GLN 153 H 0.01 0.70 0.38 -0.55 8.47 9.01 1xoyA1 GLN 153 HA 0.00 0.09 0.72 -0.75 4.36 4.42 1xoyA1 GLN 153 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 1xoyA1 GLN 153 HB3 0.01 0.10 0.01 -0.04 2.02 2.10 1xoyA1 GLN 153 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 1xoyA1 GLN 153 HG3 0.00 -0.10 -0.14 -0.04 2.39 2.11 1xoyA1 GLN 153 HE21 0.00 -0.10 -0.26 -0.04 6.97 6.58 1xoyA1 GLN 153 HE22 0.00 0.03 -0.12 -0.04 7.69 7.56 1xoyA1 LYS 154 H 0.03 0.27 0.24 -0.55 8.42 8.40 1xoyA1 LYS 154 HA 0.05 0.39 0.85 -0.75 4.32 4.86 1xoyA1 LYS 154 HB2 0.05 0.04 0.01 -0.04 1.87 1.93 1xoyA1 LYS 154 HB3 0.04 0.09 -0.14 -0.04 1.79 1.74 1xoyA1 LYS 154 HG2 0.04 0.03 -0.11 -0.04 1.46 1.38 1xoyA1 LYS 154 HG3 0.04 -0.11 -0.06 -0.04 1.46 1.29 1xoyA1 LYS 154 HD2 0.05 -0.01 -0.20 -0.04 1.69 1.49 1xoyA1 LYS 154 HD3 0.05 -0.01 -0.43 -0.04 1.68 1.26 1xoyA1 LYS 154 HE2 0.07 0.02 -0.11 -0.04 2.99 2.93 1xoyA1 LYS 154 HE3 0.09 -0.02 -0.20 -0.04 2.99 2.81 1xoyA1 ILE 155 H 0.06 0.79 0.33 -0.55 8.25 8.88 1xoyA1 ILE 155 HA 0.05 0.20 1.05 -0.75 4.18 4.73 1xoyA1 ILE 155 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 1xoyA1 ILE 155 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 1xoyA1 ILE 155 HG13 0.03 -0.02 -0.36 -0.04 1.21 0.82 1xoyA1 ILE 155 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1xoyA1 ILE 155 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1xoyA1 ALA 156 H 0.03 0.74 0.31 -0.55 8.40 8.94 1xoyA1 ALA 156 HA -0.10 0.09 0.71 -0.75 4.34 4.29 1xoyA1 ALA 156 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.21 1xoyA1 LEU 157 H -0.21 0.15 0.14 -0.55 8.37 7.91 1xoyA1 LEU 157 HA -0.12 0.19 1.11 -0.75 4.35 4.77 1xoyA1 LEU 157 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.55 1xoyA1 LEU 157 HB3 -0.10 0.05 -0.03 -0.04 1.64 1.52 1xoyA1 LEU 157 HG 0.02 0.02 -0.12 -0.04 1.64 1.52 1xoyA1 LEU 157 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 1xoyA1 LEU 157 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.56 1xoyA1 TYR 158 H -0.01 0.87 0.37 -0.55 8.29 8.97 1xoyA1 TYR 158 HA 0.01 0.25 1.13 -0.75 4.56 5.19 1xoyA1 TYR 158 HB2 -0.02 -0.05 -0.04 -0.04 3.06 2.92 1xoyA1 TYR 158 HB3 0.01 0.05 -0.17 -0.04 2.98 2.83 1xoyA1 TYR 158 HD2 0.00 -0.02 -0.40 -0.04 7.15 6.69 1xoyA1 TYR 158 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.62 1xoyA1 GLY 159 H 0.07 0.78 0.31 -0.55 8.43 9.04 1xoyA1 GLY 159 HA2 0.04 -0.04 1.22 -0.51 4.01 4.72 1xoyA1 GLY 159 HA3 -0.12 0.03 0.31 -0.51 4.01 3.72 1xoyA1 SER 160 H 0.03 0.67 0.30 -0.55 8.46 8.91 1xoyA1 SER 160 HA -0.04 0.18 1.02 -0.75 4.49 4.89 1xoyA1 SER 160 HB2 0.08 -0.01 0.09 -0.04 3.95 4.07 1xoyA1 SER 160 HB3 -0.13 0.06 0.24 -0.04 3.93 4.06 1xoyA1 THR 161 H -0.15 0.04 -0.08 -0.55 8.28 7.54 1xoyA1 THR 161 HA -0.20 -0.01 0.26 -0.75 4.39 3.69 1xoyA1 THR 161 HB -0.05 0.06 0.09 -0.04 4.32 4.38 1xoyA1 THR 161 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.97