============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 11 0.900 20.470 -11.316 9.470 -99.200 -91.000 TYR 26 0.840 29.421 6.989 17.229 -99.200 -91.000 PHE 35 1.000 31.620 8.516 3.787 -99.200 -91.000 PHE 37 1.000 26.689 6.903 3.123 -99.200 -91.000 TYR 38 0.840 26.256 9.937 -5.780 -99.200 -91.000 HIS 48 0.900 12.796 0.442 -7.161 -99.200 -91.000 PHE 67 1.000 28.783 0.334 14.666 -99.200 -91.000 PHE 88 1.000 15.384 -0.956 -12.035 -99.200 -91.000 TYR 92 0.840 22.616 5.929 -7.190 -99.200 -91.000 PHE 102 1.000 22.899 4.540 2.624 -99.200 -91.000 TRP 106 1.040 18.879 2.411 1.388 -99.200 -91.000 TRP6 106 1.020 17.814 1.367 -0.448 -99.200 -91.000 PHE 109 1.000 13.432 -1.332 -0.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py2A1 SER 6 HA -0.00 0.01 0.23 -0.75 4.49 3.97 1py2A1 SER 6 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1py2A1 SER 6 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 1py2A1 THR 7 H -0.00 0.24 0.15 -0.55 8.28 8.11 1py2A1 THR 7 HA -0.01 0.13 0.55 -0.75 4.39 4.32 1py2A1 THR 7 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 1py2A1 THR 7 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1py2A1 LYS 8 H -0.00 0.00 -0.03 -0.55 8.42 7.83 1py2A1 LYS 8 HA -0.01 0.13 0.52 -0.75 4.32 4.21 1py2A1 LYS 8 HB2 -0.01 0.05 0.01 -0.04 1.87 1.88 1py2A1 LYS 8 HB3 -0.01 0.05 0.06 -0.04 1.79 1.84 1py2A1 LYS 8 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.36 1py2A1 LYS 8 HG3 -0.01 0.00 0.22 -0.04 1.46 1.63 1py2A1 LYS 8 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1py2A1 LYS 8 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1py2A1 LYS 8 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1py2A1 LYS 8 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1py2A1 LYS 9 H -0.00 0.16 -0.32 -0.55 8.42 7.70 1py2A1 LYS 9 HA 0.00 0.07 0.49 -0.75 4.32 4.13 1py2A1 LYS 9 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1py2A1 LYS 9 HB3 0.00 0.13 -0.06 -0.04 1.79 1.82 1py2A1 LYS 9 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1py2A1 LYS 9 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1py2A1 LYS 9 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1py2A1 LYS 9 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1py2A1 LYS 9 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1py2A1 LYS 9 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1py2A1 THR 10 H -0.00 0.31 -0.27 -0.55 8.28 7.77 1py2A1 THR 10 HA 0.01 0.09 0.56 -0.75 4.39 4.29 1py2A1 THR 10 HB -0.01 0.10 0.17 -0.04 4.32 4.55 1py2A1 THR 10 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 1py2A1 GLN 11 H -0.00 0.39 -0.14 -0.55 8.47 8.17 1py2A1 GLN 11 HA -0.01 0.06 0.43 -0.75 4.36 4.09 1py2A1 GLN 11 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 1py2A1 GLN 11 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1py2A1 GLN 11 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.39 1py2A1 GLN 11 HG3 -0.02 0.07 0.05 -0.04 2.39 2.45 1py2A1 GLN 11 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1py2A1 GLN 11 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1py2A1 LEU 12 H 0.00 0.40 -0.27 -0.55 8.37 7.96 1py2A1 LEU 12 HA 0.01 0.06 0.56 -0.75 4.35 4.22 1py2A1 LEU 12 HB2 -0.00 0.10 0.14 -0.04 1.64 1.83 1py2A1 LEU 12 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 1py2A1 LEU 12 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1py2A1 LEU 12 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1py2A1 LEU 12 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1py2A1 GLN 13 H 0.02 0.39 -0.27 -0.55 8.47 8.06 1py2A1 GLN 13 HA 0.08 0.04 0.59 -0.75 4.36 4.32 1py2A1 GLN 13 HB2 0.02 0.17 0.27 -0.04 2.15 2.58 1py2A1 GLN 13 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 1py2A1 GLN 13 HG2 0.04 -0.06 0.05 -0.04 2.40 2.40 1py2A1 GLN 13 HG3 0.05 -0.05 0.05 -0.04 2.39 2.39 1py2A1 GLN 13 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1py2A1 GLN 13 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1py2A1 LEU 14 H 0.02 0.59 -0.07 -0.55 8.37 8.36 1py2A1 LEU 14 HA 0.03 0.02 0.46 -0.75 4.35 4.11 1py2A1 LEU 14 HB2 -0.01 0.15 0.17 -0.04 1.64 1.91 1py2A1 LEU 14 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.57 1py2A1 LEU 14 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 1py2A1 LEU 14 HD13 -0.03 0.05 -0.06 -0.04 0.93 0.85 1py2A1 LEU 14 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.81 1py2A1 GLU 15 H 0.03 0.39 -0.28 -0.55 8.60 8.19 1py2A1 GLU 15 HA 0.03 0.04 0.51 -0.75 4.29 4.11 1py2A1 GLU 15 HB2 0.02 0.08 0.21 -0.04 2.09 2.36 1py2A1 GLU 15 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.92 1py2A1 GLU 15 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 1py2A1 GLU 15 HG3 0.00 0.11 0.07 -0.04 2.34 2.48 1py2A1 HIS 16 H 0.13 0.43 -0.31 -0.55 8.41 8.11 1py2A1 HIS 16 HA 0.01 0.02 0.54 -0.75 4.63 4.45 1py2A1 HIS 16 HB2 0.00 0.17 0.19 -0.04 3.26 3.58 1py2A1 HIS 16 HB3 0.00 0.11 0.13 -0.04 3.20 3.40 1py2A1 HIS 16 HD2 0.01 -0.05 0.11 -0.04 6.97 6.99 1py2A1 HIS 16 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1py2A1 LEU 17 H 0.06 0.47 -0.18 -0.55 8.37 8.17 1py2A1 LEU 17 HA -0.08 0.02 0.53 -0.75 4.35 4.07 1py2A1 LEU 17 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 1py2A1 LEU 17 HB3 0.03 0.13 0.14 -0.04 1.64 1.90 1py2A1 LEU 17 HG -0.00 -0.02 -0.13 -0.04 1.64 1.44 1py2A1 LEU 17 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.83 1py2A1 LEU 17 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1py2A1 LEU 18 H 0.04 0.54 -0.18 -0.55 8.37 8.23 1py2A1 LEU 18 HA 0.04 0.01 0.44 -0.75 4.35 4.09 1py2A1 LEU 18 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 1py2A1 LEU 18 HB3 0.03 0.13 0.17 -0.04 1.64 1.93 1py2A1 LEU 18 HG 0.03 -0.05 -0.17 -0.04 1.64 1.41 1py2A1 LEU 18 HD13 0.03 -0.04 0.05 -0.04 0.93 0.93 1py2A1 LEU 18 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 1py2A1 LEU 19 H 0.06 0.47 -0.25 -0.55 8.37 8.10 1py2A1 LEU 19 HA 0.04 0.02 0.42 -0.75 4.35 4.08 1py2A1 LEU 19 HB2 0.10 0.20 0.20 -0.04 1.64 2.10 1py2A1 LEU 19 HB3 0.11 0.03 -0.02 -0.04 1.64 1.71 1py2A1 LEU 19 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1py2A1 LEU 19 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 1py2A1 LEU 19 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.86 1py2A1 ASP 20 H 0.00 0.46 -0.20 -0.55 8.40 8.11 1py2A1 ASP 20 HA 0.02 0.04 0.42 -0.75 4.63 4.35 1py2A1 ASP 20 HB2 -0.07 0.10 0.17 -0.04 2.71 2.87 1py2A1 ASP 20 HB3 -0.04 -0.04 -0.01 -0.04 2.70 2.58 1py2A1 LEU 21 H -0.00 0.54 -0.13 -0.55 8.37 8.23 1py2A1 LEU 21 HA -0.01 0.03 0.50 -0.75 4.35 4.12 1py2A1 LEU 21 HB2 0.02 0.13 0.10 -0.04 1.64 1.85 1py2A1 LEU 21 HB3 0.01 -0.06 0.02 -0.04 1.64 1.58 1py2A1 LEU 21 HG -0.03 0.10 0.05 -0.04 1.64 1.72 1py2A1 LEU 21 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1py2A1 LEU 21 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.75 1py2A1 GLN 22 H 0.02 0.51 -0.23 -0.55 8.47 8.22 1py2A1 GLN 22 HA 0.02 -0.02 0.49 -0.75 4.36 4.09 1py2A1 GLN 22 HB2 0.03 0.31 0.23 -0.04 2.15 2.67 1py2A1 GLN 22 HB3 0.03 0.01 -0.02 -0.04 2.02 1.99 1py2A1 GLN 22 HG2 0.02 -0.04 0.02 -0.04 2.40 2.35 1py2A1 GLN 22 HG3 0.02 -0.06 0.03 -0.04 2.39 2.34 1py2A1 GLN 22 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.88 1py2A1 GLN 22 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1py2A1 MET 23 H 0.04 0.51 -0.21 -0.55 8.47 8.26 1py2A1 MET 23 HA 0.06 0.01 0.48 -0.75 4.52 4.32 1py2A1 MET 23 HB2 0.07 0.11 0.21 -0.04 2.15 2.50 1py2A1 MET 23 HB3 0.13 -0.02 -0.03 -0.04 2.03 2.07 1py2A1 MET 23 HG2 0.06 -0.04 0.03 -0.04 2.63 2.64 1py2A1 MET 23 HG3 0.05 -0.03 0.02 -0.04 2.56 2.56 1py2A1 MET 23 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 1py2A1 ILE 24 H 0.02 0.38 -0.23 -0.55 8.25 7.87 1py2A1 ILE 24 HA -0.13 0.09 0.53 -0.75 4.18 3.91 1py2A1 ILE 24 HB -0.06 0.09 0.17 -0.04 1.89 2.05 1py2A1 ILE 24 HG12 -0.19 -0.02 -0.00 -0.04 1.49 1.24 1py2A1 ILE 24 HG13 0.02 0.06 0.04 -0.04 1.21 1.28 1py2A1 ILE 24 HG23 -0.25 -0.02 -0.11 -0.04 0.93 0.51 1py2A1 ILE 24 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1py2A1 LEU 25 H -0.01 0.50 -0.09 -0.55 8.37 8.22 1py2A1 LEU 25 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 1py2A1 LEU 25 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1py2A1 LEU 25 HB3 0.00 0.10 0.11 -0.04 1.64 1.81 1py2A1 LEU 25 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 1py2A1 LEU 25 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1py2A1 LEU 25 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1py2A1 ASN 26 H 0.01 0.47 -0.27 -0.55 8.53 8.19 1py2A1 ASN 26 HA -0.01 0.01 0.47 -0.75 4.76 4.48 1py2A1 ASN 26 HB2 0.01 0.06 0.12 -0.04 2.88 3.02 1py2A1 ASN 26 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 1py2A1 ASN 26 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 1py2A1 ASN 26 HD22 0.02 0.07 -0.16 -0.04 7.74 7.62 1py2A1 GLY 27 H 0.05 0.37 -0.25 -0.55 8.43 8.06 1py2A1 GLY 27 HA2 -0.06 0.04 0.48 -0.51 4.01 3.96 1py2A1 GLY 27 HA3 0.20 0.12 0.30 -0.51 4.01 4.12 1py2A1 ILE 28 H -0.09 0.36 -0.26 -0.55 8.25 7.72 1py2A1 ILE 28 HA -0.12 0.04 0.49 -0.75 4.18 3.84 1py2A1 ILE 28 HB -0.03 0.12 0.14 -0.04 1.89 2.08 1py2A1 ILE 28 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 1py2A1 ILE 28 HG13 -0.12 0.28 -0.01 -0.04 1.21 1.31 1py2A1 ILE 28 HG23 0.07 -0.04 -0.13 -0.04 0.93 0.79 1py2A1 ILE 28 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 1py2A1 ASN 29 H -0.07 0.40 -0.21 -0.55 8.53 8.11 1py2A1 ASN 29 HA 0.00 0.03 0.50 -0.75 4.76 4.54 1py2A1 ASN 29 HB2 -0.03 0.14 0.09 -0.04 2.88 3.04 1py2A1 ASN 29 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.78 1py2A1 ASN 29 HD21 0.00 -0.10 -0.03 -0.04 7.03 6.85 1py2A1 ASN 29 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1py2A1 ASN 30 H -0.20 0.22 -0.55 -0.55 8.53 7.45 1py2A1 ASN 30 HA -0.04 0.08 0.55 -0.75 4.76 4.59 1py2A1 ASN 30 HB2 -0.11 0.11 0.14 -0.04 2.88 2.97 1py2A1 ASN 30 HB3 -0.19 0.05 0.03 -0.04 2.79 2.64 1py2A1 ASN 30 HD21 -0.00 -0.05 0.13 -0.04 7.03 7.06 1py2A1 ASN 30 HD22 -0.01 0.01 0.13 -0.04 7.74 7.83 1py2A1 TYR 31 H -0.10 0.25 -0.51 -0.55 8.29 7.38 1py2A1 TYR 31 HA 0.03 0.15 0.39 -0.75 4.56 4.38 1py2A1 TYR 31 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 1py2A1 TYR 31 HB3 0.03 -0.18 0.09 -0.04 2.98 2.87 1py2A1 TYR 31 HD2 0.04 -0.00 0.03 -0.04 7.15 7.17 1py2A1 TYR 31 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.83 1py2A1 PRO 34 HA 0.02 0.01 0.29 -0.51 4.44 4.25 1py2A1 PRO 34 HB2 0.01 -0.04 0.14 -0.04 2.28 2.34 1py2A1 PRO 34 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1py2A1 PRO 34 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1py2A1 PRO 34 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1py2A1 PRO 34 HD2 0.04 -0.00 -0.30 -0.04 3.68 3.38 1py2A1 PRO 34 HD3 0.03 0.07 0.01 -0.04 3.65 3.72 1py2A1 LYS 35 H 0.02 0.20 0.29 -0.55 8.42 8.38 1py2A1 LYS 35 HA -0.03 0.14 0.60 -0.75 4.32 4.27 1py2A1 LYS 35 HB2 -0.03 0.01 0.21 -0.04 1.87 2.02 1py2A1 LYS 35 HB3 -0.05 0.01 0.11 -0.04 1.79 1.81 1py2A1 LYS 35 HG2 -0.18 -0.00 0.10 -0.04 1.46 1.34 1py2A1 LYS 35 HG3 -0.13 0.03 0.09 -0.04 1.46 1.41 1py2A1 LYS 35 HD2 -0.33 0.01 0.06 -0.04 1.69 1.38 1py2A1 LYS 35 HD3 -1.00 0.02 -0.00 -0.04 1.68 0.65 1py2A1 LYS 35 HE2 -0.48 0.00 0.05 -0.04 2.99 2.52 1py2A1 LYS 35 HE3 -0.23 0.03 0.07 -0.04 2.99 2.82 1py2A1 LEU 36 H 0.07 0.14 -0.29 -0.55 8.37 7.75 1py2A1 LEU 36 HA 0.11 0.13 0.43 -0.75 4.35 4.26 1py2A1 LEU 36 HB2 0.15 0.13 0.01 -0.04 1.64 1.89 1py2A1 LEU 36 HB3 0.08 -0.02 -0.17 -0.04 1.64 1.48 1py2A1 LEU 36 HG 0.06 -0.06 -0.20 -0.04 1.64 1.40 1py2A1 LEU 36 HD13 0.10 0.04 -0.00 -0.04 0.93 1.02 1py2A1 LEU 36 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 1py2A1 THR 37 H 0.03 0.11 -0.44 -0.55 8.28 7.43 1py2A1 THR 37 HA 0.03 0.07 0.45 -0.75 4.39 4.19 1py2A1 THR 37 HB 0.02 0.16 0.02 -0.04 4.32 4.47 1py2A1 THR 37 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 1py2A1 ARG 38 H 0.01 0.26 -0.32 -0.55 8.46 7.87 1py2A1 ARG 38 HA 0.01 0.06 0.51 -0.75 4.34 4.18 1py2A1 ARG 38 HB2 -0.01 0.09 0.22 -0.04 1.90 2.15 1py2A1 ARG 38 HB3 -0.00 0.03 -0.00 -0.04 1.80 1.78 1py2A1 ARG 38 HG2 0.00 -0.03 0.06 -0.04 1.67 1.65 1py2A1 ARG 38 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 1py2A1 ARG 38 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1py2A1 ARG 38 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 1py2A1 MET 39 H 0.03 0.31 -0.26 -0.55 8.47 8.00 1py2A1 MET 39 HA 0.05 0.09 0.51 -0.75 4.52 4.41 1py2A1 MET 39 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 1py2A1 MET 39 HB3 0.07 0.00 0.03 -0.04 2.03 2.09 1py2A1 MET 39 HG2 0.02 -0.07 0.11 -0.04 2.63 2.65 1py2A1 MET 39 HG3 -0.02 0.06 0.04 -0.04 2.56 2.60 1py2A1 MET 39 HE3 -0.02 0.03 -0.08 -0.04 2.10 1.99 1py2A1 LEU 40 H 0.05 0.28 -0.47 -0.55 8.37 7.69 1py2A1 LEU 40 HA 0.10 -0.06 0.59 -0.75 4.35 4.22 1py2A1 LEU 40 HB2 0.04 0.18 0.07 -0.04 1.64 1.89 1py2A1 LEU 40 HB3 0.05 -0.08 0.12 -0.04 1.64 1.70 1py2A1 LEU 40 HG 0.06 0.25 0.09 -0.04 1.64 1.99 1py2A1 LEU 40 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1py2A1 LEU 40 HD23 0.06 -0.06 0.03 -0.04 0.89 0.89 1py2A1 THR 41 H 0.05 0.28 -0.39 -0.55 8.28 7.67 1py2A1 THR 41 HA 0.00 0.05 0.45 -0.75 4.39 4.14 1py2A1 THR 41 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 1py2A1 THR 41 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 1py2A1 PHE 42 H 0.17 0.17 -0.31 -0.55 8.34 7.82 1py2A1 PHE 42 HA -0.15 0.01 0.55 -0.75 4.62 4.27 1py2A1 PHE 42 HB2 -0.06 0.02 0.13 -0.04 3.15 3.19 1py2A1 PHE 42 HB3 -0.03 -0.01 0.08 -0.04 3.06 3.06 1py2A1 PHE 42 HD2 -0.55 0.01 -0.18 -0.04 7.28 6.52 1py2A1 PHE 42 HE2 -0.47 -0.03 -0.05 -0.04 7.38 6.79 1py2A1 PHE 42 HZ -0.20 -0.07 0.08 -0.04 7.32 7.09 1py2A1 LYS 43 H -0.53 0.11 0.19 -0.55 8.42 7.64 1py2A1 LYS 43 HA -0.01 0.33 0.85 -0.75 4.32 4.73 1py2A1 LYS 43 HB2 -0.31 -0.06 0.04 -0.04 1.87 1.49 1py2A1 LYS 43 HB3 -0.18 -0.05 -0.04 -0.04 1.79 1.48 1py2A1 LYS 43 HG2 -0.14 0.24 -0.19 -0.04 1.46 1.33 1py2A1 LYS 43 HG3 -0.15 -0.06 -0.04 -0.04 1.46 1.17 1py2A1 LYS 43 HD2 -0.06 -0.08 -0.14 -0.04 1.69 1.37 1py2A1 LYS 43 HD3 -0.02 0.02 -0.29 -0.04 1.68 1.35 1py2A1 LYS 43 HE2 0.00 -0.08 -0.11 -0.04 2.99 2.76 1py2A1 LYS 43 HE3 -0.01 0.17 -0.26 -0.04 2.99 2.85 1py2A1 PHE 44 H 0.12 0.61 0.33 -0.55 8.34 8.85 1py2A1 PHE 44 HA -0.16 0.14 0.91 -0.75 4.62 4.76 1py2A1 PHE 44 HB2 -0.00 0.00 -0.04 -0.04 3.15 3.06 1py2A1 PHE 44 HB3 -0.19 0.10 -0.04 -0.04 3.06 2.88 1py2A1 PHE 44 HD2 -0.29 0.05 -0.18 -0.04 7.28 6.82 1py2A1 PHE 44 HE2 -0.20 -0.03 -0.26 -0.04 7.38 6.85 1py2A1 PHE 44 HZ -0.40 0.01 -0.09 -0.04 7.32 6.79 1py2A1 TYR 45 H 0.11 0.15 0.14 -0.55 8.29 8.13 1py2A1 TYR 45 HA 0.01 0.12 0.74 -0.75 4.56 4.68 1py2A1 TYR 45 HB2 -0.34 -0.01 0.10 -0.04 3.06 2.77 1py2A1 TYR 45 HB3 -0.81 0.03 -0.05 -0.04 2.98 2.10 1py2A1 TYR 45 HD2 -0.17 0.04 -0.01 -0.04 7.15 6.97 1py2A1 TYR 45 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 1py2A1 MET 46 H 0.33 0.24 0.18 -0.55 8.47 8.67 1py2A1 MET 46 HA 0.37 0.21 0.83 -0.75 4.52 5.18 1py2A1 MET 46 HB2 0.15 0.05 0.05 -0.04 2.15 2.36 1py2A1 MET 46 HB3 0.06 0.08 0.02 -0.04 2.03 2.14 1py2A1 MET 46 HG2 0.27 -0.03 -0.44 -0.04 2.63 2.39 1py2A1 MET 46 HG3 0.13 -0.01 -0.14 -0.04 2.56 2.51 1py2A1 MET 46 HE3 -0.02 -0.02 -0.20 -0.04 2.10 1.82 1py2A1 PRO 47 HA 0.01 0.26 0.67 -0.51 4.44 4.87 1py2A1 PRO 47 HB2 -0.23 -0.06 -0.21 -0.04 2.28 1.74 1py2A1 PRO 47 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 1py2A1 PRO 47 HG2 -0.72 0.03 -0.01 -0.04 2.03 1.29 1py2A1 PRO 47 HG3 0.21 0.03 -0.01 -0.04 2.03 2.22 1py2A1 PRO 47 HD2 -0.26 0.11 0.13 -0.04 3.68 3.62 1py2A1 PRO 47 HD3 0.13 0.20 0.18 -0.04 3.65 4.12 1py2A1 LYS 48 H -0.05 0.44 0.17 -0.55 8.42 8.42 1py2A1 LYS 48 HA -0.01 0.05 0.48 -0.75 4.32 4.08 1py2A1 LYS 48 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.83 1py2A1 LYS 48 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 1py2A1 LYS 48 HG2 0.02 -0.07 -0.26 -0.04 1.46 1.12 1py2A1 LYS 48 HG3 0.01 0.02 -0.53 -0.04 1.46 0.91 1py2A1 LYS 48 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1py2A1 LYS 48 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1py2A1 LYS 48 HE2 0.03 0.22 -0.05 -0.04 2.99 3.15 1py2A1 LYS 48 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1py2A1 LYS 49 H -0.16 0.14 -0.04 -0.55 8.42 7.80 1py2A1 LYS 49 HA -0.14 0.14 0.38 -0.75 4.32 3.95 1py2A1 LYS 49 HB2 -0.07 0.05 0.02 -0.04 1.87 1.83 1py2A1 LYS 49 HB3 -0.07 -0.00 -0.20 -0.04 1.79 1.47 1py2A1 LYS 49 HG2 -0.58 0.00 0.47 -0.04 1.46 1.31 1py2A1 LYS 49 HG3 -0.23 -0.13 -0.49 -0.04 1.46 0.57 1py2A1 LYS 49 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1py2A1 LYS 49 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.65 1py2A1 LYS 49 HE2 0.01 0.02 0.05 -0.04 2.99 3.04 1py2A1 LYS 49 HE3 -0.00 -0.08 0.08 -0.04 2.99 2.95 1py2A1 ALA 50 H -0.19 0.27 0.00 -0.55 8.40 7.93 1py2A1 ALA 50 HA -0.33 0.05 0.91 -0.75 4.34 4.21 1py2A1 ALA 50 HB3 -0.41 0.03 0.03 -0.04 1.41 1.01 1py2A1 THR 51 H 0.37 -0.02 0.16 -0.55 8.28 8.24 1py2A1 THR 51 HA 0.17 0.26 0.91 -0.75 4.39 4.97 1py2A1 THR 51 HB 0.09 0.03 -0.04 -0.04 4.32 4.37 1py2A1 THR 51 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 1py2A1 GLU 52 H 0.45 -0.05 0.19 -0.55 8.60 8.64 1py2A1 GLU 52 HA 0.05 0.31 0.85 -0.75 4.29 4.76 1py2A1 GLU 52 HB2 -0.45 -0.08 0.10 -0.04 2.09 1.62 1py2A1 GLU 52 HB3 -0.14 -0.01 0.17 -0.04 1.99 1.97 1py2A1 GLU 52 HG2 -0.02 0.12 -0.02 -0.04 2.34 2.38 1py2A1 GLU 52 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.27 1py2A1 LEU 53 H -0.01 0.24 0.17 -0.55 8.37 8.22 1py2A1 LEU 53 HA 0.31 0.12 0.38 -0.75 4.35 4.41 1py2A1 LEU 53 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1py2A1 LEU 53 HB3 0.03 0.15 -0.02 -0.04 1.64 1.75 1py2A1 LEU 53 HG 0.05 -0.03 0.01 -0.04 1.64 1.63 1py2A1 LEU 53 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1py2A1 LEU 53 HD23 0.05 0.06 0.01 -0.04 0.89 0.96 1py2A1 LYS 54 H -0.24 0.04 -0.25 -0.55 8.42 7.41 1py2A1 LYS 54 HA -0.13 0.20 0.44 -0.75 4.32 4.08 1py2A1 LYS 54 HB2 -0.72 -0.05 0.02 -0.04 1.87 1.07 1py2A1 LYS 54 HB3 -0.65 0.03 0.00 -0.04 1.79 1.13 1py2A1 LYS 54 HG2 -0.13 0.13 0.02 -0.04 1.46 1.44 1py2A1 LYS 54 HG3 -0.19 -0.06 0.03 -0.04 1.46 1.20 1py2A1 LYS 54 HD2 -0.32 -0.03 -0.01 -0.04 1.69 1.29 1py2A1 LYS 54 HD3 -0.15 0.02 -0.05 -0.04 1.68 1.45 1py2A1 LYS 54 HE2 -0.06 0.08 -0.01 -0.04 2.99 2.96 1py2A1 LYS 54 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 1py2A1 HIS 55 H -0.25 0.33 -0.40 -0.55 8.41 7.54 1py2A1 HIS 55 HA 0.04 0.09 0.45 -0.75 4.63 4.45 1py2A1 HIS 55 HB2 -0.03 0.18 0.07 -0.04 3.26 3.43 1py2A1 HIS 55 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 1py2A1 HIS 55 HD2 0.07 0.02 -0.02 -0.04 6.97 7.00 1py2A1 HIS 55 HE1 -0.02 0.04 0.12 -0.04 7.75 7.84 1py2A1 LEU 56 H 0.04 0.45 -0.56 -0.55 8.37 7.75 1py2A1 LEU 56 HA -0.24 0.03 0.48 -0.75 4.35 3.86 1py2A1 LEU 56 HB2 0.02 0.26 0.08 -0.04 1.64 1.96 1py2A1 LEU 56 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.54 1py2A1 LEU 56 HG 0.18 -0.05 -0.02 -0.04 1.64 1.71 1py2A1 LEU 56 HD13 0.15 0.06 0.02 -0.04 0.93 1.12 1py2A1 LEU 56 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 1py2A1 GLN 57 H 0.07 0.32 -0.42 -0.55 8.47 7.89 1py2A1 GLN 57 HA 0.02 0.08 0.53 -0.75 4.36 4.23 1py2A1 GLN 57 HB2 0.14 0.17 0.14 -0.04 2.15 2.57 1py2A1 GLN 57 HB3 0.10 -0.03 -0.04 -0.04 2.02 2.01 1py2A1 GLN 57 HG2 0.05 -0.02 0.08 -0.04 2.40 2.47 1py2A1 GLN 57 HG3 0.10 0.07 0.12 -0.04 2.39 2.63 1py2A1 GLN 57 HE21 0.05 -0.00 0.03 -0.04 6.97 7.00 1py2A1 GLN 57 HE22 0.04 -0.04 0.07 -0.04 7.69 7.72 1py2A1 CYS 58 H 0.15 0.41 -0.25 -0.55 8.50 8.26 1py2A1 CYS 58 HA 0.19 0.08 0.48 -0.75 4.58 4.57 1py2A1 CYS 58 HB2 0.44 0.23 0.13 -0.04 2.97 3.72 1py2A1 CYS 58 HB3 0.54 0.04 -0.11 -0.04 2.97 3.41 1py2A1 LEU 59 H -0.26 0.16 -0.25 -0.55 8.37 7.47 1py2A1 LEU 59 HA -0.19 0.13 0.54 -0.75 4.35 4.06 1py2A1 LEU 59 HB2 -2.82 -0.01 0.06 -0.04 1.64 -1.18 1py2A1 LEU 59 HB3 -0.88 0.13 0.14 -0.04 1.64 0.99 1py2A1 LEU 59 HG -0.43 0.01 -0.25 -0.04 1.64 0.92 1py2A1 LEU 59 HD13 -0.71 -0.01 -0.04 -0.04 0.93 0.14 1py2A1 LEU 59 HD23 -0.69 0.00 -0.03 -0.04 0.89 0.13 1py2A1 GLU 60 H -0.12 0.48 -0.07 -0.55 8.60 8.34 1py2A1 GLU 60 HA -0.05 0.03 0.35 -0.75 4.29 3.87 1py2A1 GLU 60 HB2 -0.05 0.09 0.10 -0.04 2.09 2.20 1py2A1 GLU 60 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1py2A1 GLU 60 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.20 1py2A1 GLU 60 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.33 1py2A1 GLU 61 H 0.10 0.39 -0.34 -0.55 8.60 8.21 1py2A1 GLU 61 HA 0.09 0.04 0.46 -0.75 4.29 4.12 1py2A1 GLU 61 HB2 0.22 0.18 0.14 -0.04 2.09 2.59 1py2A1 GLU 61 HB3 0.24 -0.01 -0.05 -0.04 1.99 2.13 1py2A1 GLU 61 HG2 0.13 -0.04 0.05 -0.04 2.34 2.44 1py2A1 GLU 61 HG3 0.09 -0.03 0.06 -0.04 2.34 2.42 1py2A1 GLU 62 H 0.16 0.34 -0.57 -0.55 8.60 7.99 1py2A1 GLU 62 HA 0.16 0.11 0.76 -0.75 4.29 4.57 1py2A1 GLU 62 HB2 0.41 0.12 0.14 -0.04 2.09 2.73 1py2A1 GLU 62 HB3 0.19 -0.10 0.19 -0.04 1.99 2.22 1py2A1 GLU 62 HG2 0.36 0.01 -0.08 -0.04 2.34 2.59 1py2A1 GLU 62 HG3 0.52 0.20 0.08 -0.04 2.34 3.11 1py2A1 LEU 63 H 0.08 0.37 -0.37 -0.55 8.37 7.90 1py2A1 LEU 63 HA 0.06 0.07 0.49 -0.75 4.35 4.22 1py2A1 LEU 63 HB2 0.02 0.17 0.13 -0.04 1.64 1.93 1py2A1 LEU 63 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.56 1py2A1 LEU 63 HG -0.02 0.25 -0.03 -0.04 1.64 1.80 1py2A1 LEU 63 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1py2A1 LEU 63 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1py2A1 LYS 64 H 0.06 0.23 -0.07 -0.55 8.42 8.08 1py2A1 LYS 64 HA 0.03 0.07 0.61 -0.75 4.32 4.27 1py2A1 LYS 64 HB2 0.04 0.06 0.14 -0.04 1.87 2.07 1py2A1 LYS 64 HB3 0.04 0.05 -0.05 -0.04 1.79 1.78 1py2A1 LYS 64 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 1py2A1 LYS 64 HG3 0.03 0.01 -0.00 -0.04 1.46 1.46 1py2A1 LYS 64 HD2 0.03 -0.05 0.17 -0.04 1.69 1.79 1py2A1 LYS 64 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1py2A1 LYS 64 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1py2A1 LYS 64 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1py2A1 PRO 65 HA 0.13 0.05 0.59 -0.51 4.44 4.69 1py2A1 PRO 65 HB2 0.11 0.14 -0.00 -0.04 2.28 2.48 1py2A1 PRO 65 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1py2A1 PRO 65 HG2 0.08 0.07 0.12 -0.04 2.03 2.25 1py2A1 PRO 65 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1py2A1 PRO 65 HD2 0.10 -0.05 -0.40 -0.04 3.68 3.29 1py2A1 PRO 65 HD3 0.06 0.12 0.09 -0.04 3.65 3.88 1py2A1 LEU 66 H 0.13 0.36 -0.38 -0.55 8.37 7.93 1py2A1 LEU 66 HA 0.16 0.03 0.51 -0.75 4.35 4.30 1py2A1 LEU 66 HB2 0.02 0.10 0.11 -0.04 1.64 1.83 1py2A1 LEU 66 HB3 0.05 0.11 0.18 -0.04 1.64 1.94 1py2A1 LEU 66 HG -0.01 -0.01 -0.18 -0.04 1.64 1.39 1py2A1 LEU 66 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 1py2A1 LEU 66 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 1py2A1 GLU 67 H 0.02 0.46 -0.15 -0.55 8.60 8.38 1py2A1 GLU 67 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1py2A1 GLU 67 HB2 0.02 0.10 0.17 -0.04 2.09 2.33 1py2A1 GLU 67 HB3 0.01 0.13 0.13 -0.04 1.99 2.22 1py2A1 GLU 67 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 1py2A1 GLU 67 HG3 0.02 0.00 -0.11 -0.04 2.34 2.21 1py2A1 GLU 68 H -0.02 0.37 -0.31 -0.55 8.60 8.09 1py2A1 GLU 68 HA -0.00 0.03 0.39 -0.75 4.29 3.95 1py2A1 GLU 68 HB2 0.09 0.09 0.22 -0.04 2.09 2.46 1py2A1 GLU 68 HB3 0.19 -0.01 -0.02 -0.04 1.99 2.10 1py2A1 GLU 68 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 1py2A1 GLU 68 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1py2A1 VAL 69 H -0.49 0.46 -0.10 -0.55 8.24 7.55 1py2A1 VAL 69 HA -0.41 0.03 0.42 -0.75 4.13 3.42 1py2A1 VAL 69 HB -2.01 0.04 0.12 -0.04 2.12 0.22 1py2A1 VAL 69 HG13 -0.15 0.03 -0.00 -0.04 0.97 0.80 1py2A1 VAL 69 HG23 -0.26 -0.01 0.05 -0.04 0.95 0.70 1py2A1 LEU 70 H -0.14 0.33 -0.38 -0.55 8.37 7.64 1py2A1 LEU 70 HA -0.08 0.04 0.48 -0.75 4.35 4.04 1py2A1 LEU 70 HB2 -0.03 0.09 0.10 -0.04 1.64 1.75 1py2A1 LEU 70 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1py2A1 LEU 70 HG -0.14 0.12 0.04 -0.04 1.64 1.62 1py2A1 LEU 70 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 1py2A1 LEU 70 HD23 -0.48 -0.02 -0.04 -0.04 0.89 0.31 1py2A1 ASN 71 H -0.03 0.35 -0.22 -0.55 8.53 8.08 1py2A1 ASN 71 HA 0.03 0.11 0.64 -0.75 4.76 4.79 1py2A1 ASN 71 HB2 -0.00 0.13 0.23 -0.04 2.88 3.19 1py2A1 ASN 71 HB3 0.01 -0.06 0.00 -0.04 2.79 2.70 1py2A1 ASN 71 HD21 0.02 -0.11 0.05 -0.04 7.03 6.95 1py2A1 ASN 71 HD22 0.02 0.04 0.09 -0.04 7.74 7.86 1py2A1 LEU 72 H -0.04 0.30 -0.19 -0.55 8.37 7.90 1py2A1 LEU 72 HA -0.00 0.03 0.47 -0.75 4.35 4.10 1py2A1 LEU 72 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 1py2A1 LEU 72 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1py2A1 LEU 72 HG 0.03 0.09 0.02 -0.04 1.64 1.74 1py2A1 LEU 72 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.93 1py2A1 LEU 72 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1py2A1 ALA 73 H -0.02 0.22 -0.58 -0.55 8.40 7.47 1py2A1 ALA 73 HA -0.10 0.12 0.61 -0.75 4.34 4.22 1py2A1 ALA 73 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 1py2A1 PHE 78 HA 0.04 -0.05 0.27 -0.75 4.62 4.12 1py2A1 PHE 78 HB2 0.14 -0.03 -0.49 -0.04 3.15 2.73 1py2A1 PHE 78 HB3 0.05 0.07 -0.23 -0.04 3.06 2.91 1py2A1 PHE 78 HD2 0.09 -0.01 -0.05 -0.04 7.28 7.27 1py2A1 PHE 78 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 1py2A1 PHE 78 HZ 0.00 0.07 -0.08 -0.04 7.32 7.27 1py2A1 ARG 81 HA 0.03 0.13 0.97 -0.75 4.34 4.72 1py2A1 PRO 82 HA 0.14 0.08 0.39 -0.51 4.44 4.54 1py2A1 PRO 82 HB2 0.05 -0.00 -0.05 -0.04 2.28 2.23 1py2A1 PRO 82 HB3 0.09 0.02 -0.05 -0.04 2.02 2.03 1py2A1 PRO 82 HG2 0.08 0.11 -0.03 -0.04 2.03 2.15 1py2A1 PRO 82 HG3 0.17 0.18 -0.11 -0.04 2.03 2.23 1py2A1 PRO 82 HD2 0.05 -0.02 0.17 -0.04 3.68 3.83 1py2A1 PRO 82 HD3 0.06 0.27 0.03 -0.04 3.65 3.97 1py2A1 ARG 83 H 0.04 0.20 -0.11 -0.55 8.46 8.03 1py2A1 ARG 83 HA 0.02 0.08 0.41 -0.75 4.34 4.10 1py2A1 ARG 83 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1py2A1 ARG 83 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 1py2A1 ARG 83 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 1py2A1 ARG 83 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 1py2A1 ARG 83 HD2 0.02 0.01 -0.30 -0.04 3.22 2.91 1py2A1 ARG 83 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.05 1py2A1 ASP 84 H 0.03 0.18 -0.35 -0.55 8.40 7.72 1py2A1 ASP 84 HA 0.02 0.06 0.48 -0.75 4.63 4.43 1py2A1 ASP 84 HB2 0.02 0.22 0.08 -0.04 2.71 3.00 1py2A1 ASP 84 HB3 0.02 0.00 -0.02 -0.04 2.70 2.66 1py2A1 LEU 85 H 0.05 0.37 -0.21 -0.55 8.37 8.03 1py2A1 LEU 85 HA 0.03 0.05 0.43 -0.75 4.35 4.11 1py2A1 LEU 85 HB2 0.09 0.09 0.08 -0.04 1.64 1.87 1py2A1 LEU 85 HB3 0.09 0.11 0.15 -0.04 1.64 1.94 1py2A1 LEU 85 HG 0.03 -0.03 -0.27 -0.04 1.64 1.33 1py2A1 LEU 85 HD13 0.02 -0.03 0.05 -0.04 0.93 0.92 1py2A1 LEU 85 HD23 0.17 0.02 -0.04 -0.04 0.89 1.00 1py2A1 ILE 86 H 0.03 0.50 -0.07 -0.55 8.25 8.16 1py2A1 ILE 86 HA -0.01 0.03 0.45 -0.75 4.18 3.90 1py2A1 ILE 86 HB 0.01 0.06 0.07 -0.04 1.89 1.99 1py2A1 ILE 86 HG12 0.02 0.32 0.11 -0.04 1.49 1.91 1py2A1 ILE 86 HG13 0.01 -0.04 -0.00 -0.04 1.21 1.13 1py2A1 ILE 86 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 1py2A1 ILE 86 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1py2A1 SER 87 H 0.01 0.34 -0.36 -0.55 8.46 7.91 1py2A1 SER 87 HA 0.00 0.02 0.46 -0.75 4.49 4.21 1py2A1 SER 87 HB2 0.01 0.26 0.18 -0.04 3.95 4.37 1py2A1 SER 87 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1py2A1 ASN 88 H -0.01 0.38 -0.29 -0.55 8.53 8.07 1py2A1 ASN 88 HA -0.01 0.04 0.55 -0.75 4.76 4.58 1py2A1 ASN 88 HB2 -0.02 0.19 0.19 -0.04 2.88 3.20 1py2A1 ASN 88 HB3 -0.08 -0.04 -0.01 -0.04 2.79 2.62 1py2A1 ASN 88 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 1py2A1 ASN 88 HD22 0.01 0.49 0.14 -0.04 7.74 8.34 1py2A1 ILE 89 H -0.04 0.39 -0.13 -0.55 8.25 7.93 1py2A1 ILE 89 HA -0.10 0.02 0.49 -0.75 4.18 3.84 1py2A1 ILE 89 HB -0.04 0.09 0.16 -0.04 1.89 2.06 1py2A1 ILE 89 HG12 -0.08 -0.04 0.02 -0.04 1.49 1.34 1py2A1 ILE 89 HG13 -0.07 0.05 0.04 -0.04 1.21 1.18 1py2A1 ILE 89 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1py2A1 ILE 89 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.66 1py2A1 ASN 90 H -0.03 0.62 -0.15 -0.55 8.53 8.43 1py2A1 ASN 90 HA -0.03 -0.01 0.37 -0.75 4.76 4.33 1py2A1 ASN 90 HB2 -0.01 0.09 0.11 -0.04 2.88 3.04 1py2A1 ASN 90 HB3 -0.01 0.11 0.11 -0.04 2.79 2.96 1py2A1 ASN 90 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.92 1py2A1 ASN 90 HD22 0.00 0.04 -0.10 -0.04 7.74 7.64 1py2A1 VAL 91 H -0.02 0.37 -0.28 -0.55 8.24 7.76 1py2A1 VAL 91 HA -0.00 0.04 0.45 -0.75 4.13 3.87 1py2A1 VAL 91 HB -0.00 0.10 0.16 -0.04 2.12 2.34 1py2A1 VAL 91 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1py2A1 VAL 91 HG23 0.00 0.06 0.07 -0.04 0.95 1.04 1py2A1 ILE 92 H -0.03 0.44 -0.08 -0.55 8.25 8.03 1py2A1 ILE 92 HA 0.01 -0.00 0.34 -0.75 4.18 3.77 1py2A1 ILE 92 HB -0.06 0.09 0.18 -0.04 1.89 2.06 1py2A1 ILE 92 HG12 -0.04 0.27 0.14 -0.04 1.49 1.81 1py2A1 ILE 92 HG13 -0.09 -0.03 0.00 -0.04 1.21 1.05 1py2A1 ILE 92 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1py2A1 ILE 92 HD13 0.08 -0.03 0.02 -0.04 0.88 0.91 1py2A1 VAL 93 H -0.04 0.64 -0.13 -0.55 8.24 8.16 1py2A1 VAL 93 HA -0.03 -0.00 0.43 -0.75 4.13 3.77 1py2A1 VAL 93 HB -0.06 0.11 0.11 -0.04 2.12 2.23 1py2A1 VAL 93 HG13 -0.10 -0.04 -0.11 -0.04 0.97 0.68 1py2A1 VAL 93 HG23 -0.13 0.02 0.00 -0.04 0.95 0.80 1py2A1 LEU 94 H -0.02 0.51 -0.14 -0.55 8.37 8.17 1py2A1 LEU 94 HA -0.00 -0.02 0.42 -0.75 4.35 3.98 1py2A1 LEU 94 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 1py2A1 LEU 94 HB3 0.00 -0.05 0.07 -0.04 1.64 1.61 1py2A1 LEU 94 HG -0.01 0.02 0.15 -0.04 1.64 1.76 1py2A1 LEU 94 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 1py2A1 LEU 94 HD23 0.00 -0.02 0.07 -0.04 0.89 0.89 1py2A1 GLU 95 H -0.00 0.59 -0.15 -0.55 8.60 8.49 1py2A1 GLU 95 HA 0.01 0.05 0.56 -0.75 4.29 4.15 1py2A1 GLU 95 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1py2A1 GLU 95 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1py2A1 GLU 95 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 1py2A1 GLU 95 HG3 0.01 0.01 -0.12 -0.04 2.34 2.19 1py2A1 LEU 96 H 0.01 0.43 -0.20 -0.55 8.37 8.07 1py2A1 LEU 96 HA 0.01 0.01 0.50 -0.75 4.35 4.12 1py2A1 LEU 96 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 1py2A1 LEU 96 HB3 0.04 -0.09 0.00 -0.04 1.64 1.55 1py2A1 LEU 96 HG 0.02 0.05 0.01 -0.04 1.64 1.68 1py2A1 LEU 96 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 1py2A1 LEU 96 HD23 0.02 -0.02 0.07 -0.04 0.89 0.91 1py2A1 LYS 97 H 0.01 0.41 -0.19 -0.55 8.42 8.09 1py2A1 LYS 97 HA 0.00 0.09 0.61 -0.75 4.32 4.27 1py2A1 LYS 97 HB2 0.00 -0.06 0.08 -0.04 1.87 1.84 1py2A1 LYS 97 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1py2A1 LYS 97 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 1py2A1 LYS 97 HG3 0.00 0.19 0.13 -0.04 1.46 1.74 1py2A1 LYS 97 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 1py2A1 LYS 97 HD3 0.02 -0.12 -0.03 -0.04 1.68 1.50 1py2A1 LYS 97 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 1py2A1 LYS 97 HE3 0.01 0.11 0.06 -0.04 2.99 3.13 1py2A1 GLU 100 HA 0.01 -0.08 0.26 -0.75 4.29 3.73 1py2A1 GLU 100 HB2 0.01 0.13 -0.94 -0.04 2.09 1.25 1py2A1 GLU 100 HB3 0.01 -0.06 -0.10 -0.04 1.99 1.80 1py2A1 GLU 100 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 1py2A1 GLU 100 HG3 0.01 0.02 -0.16 -0.04 2.34 2.16 1py2A1 THR 101 H 0.02 0.35 -0.05 -0.55 8.28 8.05 1py2A1 THR 101 HA 0.03 0.10 0.91 -0.75 4.39 4.68 1py2A1 THR 101 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 1py2A1 THR 101 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1py2A1 THR 102 H 0.05 0.17 0.07 -0.55 8.28 8.03 1py2A1 THR 102 HA 0.06 0.16 0.78 -0.75 4.39 4.63 1py2A1 THR 102 HB 0.03 -0.03 0.10 -0.04 4.32 4.37 1py2A1 THR 102 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1py2A1 PHE 103 H 0.16 0.30 0.10 -0.55 8.34 8.34 1py2A1 PHE 103 HA -0.00 0.14 0.91 -0.75 4.62 4.91 1py2A1 PHE 103 HB2 -0.01 -0.00 -0.16 -0.04 3.15 2.93 1py2A1 PHE 103 HB3 -0.01 0.05 0.06 -0.04 3.06 3.13 1py2A1 PHE 103 HD2 0.02 -0.01 -0.19 -0.04 7.28 7.06 1py2A1 PHE 103 HE2 0.11 -0.06 -0.05 -0.04 7.38 7.33 1py2A1 PHE 103 HZ 0.12 -0.03 -0.02 -0.04 7.32 7.36 1py2A1 MET 104 H -0.40 0.17 0.07 -0.55 8.47 7.77 1py2A1 MET 104 HA -0.13 0.06 0.62 -0.75 4.52 4.32 1py2A1 MET 104 HB2 -0.22 -0.02 0.13 -0.04 2.15 2.00 1py2A1 MET 104 HB3 -0.24 0.03 0.00 -0.04 2.03 1.78 1py2A1 MET 104 HG2 -0.08 0.03 0.04 -0.04 2.63 2.58 1py2A1 MET 104 HG3 -0.08 -0.01 -0.00 -0.04 2.56 2.43 1py2A1 MET 104 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 1py2A1 CYS 105 H -0.09 0.14 0.14 -0.55 8.50 8.14 1py2A1 CYS 105 HA 0.02 0.06 0.43 -0.75 4.58 4.33 1py2A1 CYS 105 HB2 -0.02 0.05 -0.02 -0.04 2.97 2.94 1py2A1 CYS 105 HB3 -0.38 0.03 -0.15 -0.04 2.97 2.42 1py2A1 GLU 106 H -0.06 0.12 0.16 -0.55 8.60 8.27 1py2A1 GLU 106 HA -0.11 0.19 0.91 -0.75 4.29 4.52 1py2A1 GLU 106 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.10 1py2A1 GLU 106 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 1py2A1 GLU 106 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.25 1py2A1 GLU 106 HG3 -0.10 0.07 -0.19 -0.04 2.34 2.07 1py2A1 TYR 107 H 0.04 0.20 0.12 -0.55 8.29 8.09 1py2A1 TYR 107 HA 0.05 0.18 0.86 -0.75 4.56 4.91 1py2A1 TYR 107 HB2 -0.06 -0.04 0.06 -0.04 3.06 2.97 1py2A1 TYR 107 HB3 0.06 0.14 0.00 -0.04 2.98 3.14 1py2A1 TYR 107 HD2 0.02 0.09 -0.28 -0.04 7.15 6.94 1py2A1 TYR 107 HE2 0.11 0.07 -0.17 -0.04 6.85 6.82 1py2A1 ALA 108 H 0.21 0.69 0.14 -0.55 8.40 8.89 1py2A1 ALA 108 HA 0.07 0.02 0.51 -0.75 4.34 4.18 1py2A1 ALA 108 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 1py2A1 ASP 109 H 0.06 0.09 0.15 -0.55 8.40 8.14 1py2A1 ASP 109 HA 0.08 0.11 0.38 -0.75 4.63 4.44 1py2A1 ASP 109 HB2 0.04 -0.04 0.16 -0.04 2.71 2.83 1py2A1 ASP 109 HB3 0.04 0.01 -0.03 -0.04 2.70 2.67 1py2A1 GLU 110 H 0.06 0.02 -0.16 -0.55 8.60 7.97 1py2A1 GLU 110 HA 0.04 0.13 0.81 -0.75 4.29 4.52 1py2A1 GLU 110 HB2 0.03 -0.10 0.05 -0.04 2.09 2.03 1py2A1 GLU 110 HB3 0.04 0.04 -0.05 -0.04 1.99 1.98 1py2A1 GLU 110 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 1py2A1 GLU 110 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 1py2A1 THR 111 H 0.01 0.10 0.16 -0.55 8.28 7.99 1py2A1 THR 111 HA 0.04 0.18 0.79 -0.75 4.39 4.65 1py2A1 THR 111 HB -0.13 0.01 0.03 -0.04 4.32 4.20 1py2A1 THR 111 HG23 -0.28 0.00 -0.11 -0.04 1.22 0.78 1py2A1 ALA 112 H 0.09 0.55 0.31 -0.55 8.40 8.80 1py2A1 ALA 112 HA 0.07 0.17 0.94 -0.75 4.34 4.77 1py2A1 ALA 112 HB3 0.13 -0.01 -0.10 -0.04 1.41 1.39 1py2A1 THR 113 H 0.11 0.04 0.17 -0.55 8.28 8.05 1py2A1 THR 113 HA 0.20 0.50 0.70 -0.75 4.39 5.04 1py2A1 THR 113 HB 0.11 -0.04 0.25 -0.04 4.32 4.61 1py2A1 THR 113 HG23 0.07 0.11 0.10 -0.04 1.22 1.46 1py2A1 ILE 114 H 0.21 0.35 0.18 -0.55 8.25 8.44 1py2A1 ILE 114 HA -0.05 0.10 0.42 -0.75 4.18 3.90 1py2A1 ILE 114 HB 0.22 0.12 0.10 -0.04 1.89 2.28 1py2A1 ILE 114 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 1py2A1 ILE 114 HG13 0.00 -0.08 -0.22 -0.04 1.21 0.87 1py2A1 ILE 114 HG23 0.10 0.02 0.01 -0.04 0.93 1.01 1py2A1 ILE 114 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.71 1py2A1 VAL 115 H 0.08 0.12 -0.13 -0.55 8.24 7.77 1py2A1 VAL 115 HA 0.04 0.12 0.42 -0.75 4.13 3.95 1py2A1 VAL 115 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1py2A1 VAL 115 HG13 0.03 0.02 -0.07 -0.04 0.97 0.90 1py2A1 VAL 115 HG23 0.05 0.02 -0.01 -0.04 0.95 0.98 1py2A1 GLU 116 H 0.08 0.07 -0.26 -0.55 8.60 7.94 1py2A1 GLU 116 HA 0.02 0.09 0.48 -0.75 4.29 4.13 1py2A1 GLU 116 HB2 0.06 -0.08 0.10 -0.04 2.09 2.13 1py2A1 GLU 116 HB3 0.09 0.08 -0.04 -0.04 1.99 2.08 1py2A1 GLU 116 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 1py2A1 GLU 116 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1py2A1 PHE 117 H 0.18 0.47 -0.28 -0.55 8.34 8.15 1py2A1 PHE 117 HA 0.00 0.05 0.39 -0.75 4.62 4.30 1py2A1 PHE 117 HB2 -0.11 0.05 -0.06 -0.04 3.15 3.00 1py2A1 PHE 117 HB3 -0.33 0.06 0.11 -0.04 3.06 2.86 1py2A1 PHE 117 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.03 1py2A1 PHE 117 HE2 0.11 0.04 -0.04 -0.04 7.38 7.45 1py2A1 PHE 117 HZ -0.07 0.02 -0.04 -0.04 7.32 7.19 1py2A1 LEU 118 H 0.08 0.52 -0.12 -0.55 8.37 8.30 1py2A1 LEU 118 HA -0.08 0.05 0.42 -0.75 4.35 3.99 1py2A1 LEU 118 HB2 0.02 0.06 0.16 -0.04 1.64 1.84 1py2A1 LEU 118 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 1py2A1 LEU 118 HG 0.10 0.02 0.05 -0.04 1.64 1.77 1py2A1 LEU 118 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1py2A1 LEU 118 HD23 0.00 0.03 0.05 -0.04 0.89 0.94 1py2A1 ASN 119 H -0.00 0.48 -0.12 -0.55 8.53 8.34 1py2A1 ASN 119 HA -0.00 0.02 0.35 -0.75 4.76 4.37 1py2A1 ASN 119 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 1py2A1 ASN 119 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 1py2A1 ASN 119 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1py2A1 ASN 119 HD22 0.01 0.36 0.09 -0.04 7.74 8.16 1py2A1 ARG 120 H -0.11 0.43 -0.35 -0.55 8.46 7.88 1py2A1 ARG 120 HA -0.14 0.03 0.46 -0.75 4.34 3.94 1py2A1 ARG 120 HB2 -0.18 0.11 0.12 -0.04 1.90 1.91 1py2A1 ARG 120 HB3 -0.45 0.12 0.09 -0.04 1.80 1.51 1py2A1 ARG 120 HG2 -0.44 0.02 -0.02 -0.04 1.67 1.18 1py2A1 ARG 120 HG3 -0.51 -0.07 -0.07 -0.04 1.67 0.99 1py2A1 ARG 120 HD2 -0.20 -0.02 0.00 -0.04 3.22 2.96 1py2A1 ARG 120 HD3 -0.15 -0.03 0.04 -0.04 3.22 3.04 1py2A1 TRP 121 H -0.09 0.40 -0.22 -0.55 7.97 7.51 1py2A1 TRP 121 HA -0.02 0.03 0.57 -0.75 4.62 4.45 1py2A1 TRP 121 HB2 -0.32 0.15 0.15 -0.04 3.23 3.17 1py2A1 TRP 121 HB3 -0.13 -0.05 0.01 -0.04 3.23 3.02 1py2A1 TRP 121 HD1 -1.47 0.22 0.02 -0.04 7.22 5.94 1py2A1 TRP 121 HE1 -0.26 0.07 -0.05 -0.04 10.20 9.92 1py2A1 TRP 121 HE3 -0.27 -0.03 0.02 -0.04 7.59 7.27 1py2A1 TRP 121 HZ2 -0.03 -0.01 -0.22 -0.04 7.44 7.14 1py2A1 TRP 121 HZ3 -1.44 -0.02 -0.16 -0.04 7.13 5.47 1py2A1 TRP 121 HH2 -0.27 0.25 -0.00 -0.04 7.19 7.12 1py2A1 ILE 122 H 0.09 0.61 -0.06 -0.55 8.25 8.34 1py2A1 ILE 122 HA 0.10 0.03 0.55 -0.75 4.18 4.11 1py2A1 ILE 122 HB 0.03 0.08 0.14 -0.04 1.89 2.09 1py2A1 ILE 122 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1py2A1 ILE 122 HG13 0.05 -0.01 -0.03 -0.04 1.21 1.18 1py2A1 ILE 122 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1py2A1 ILE 122 HD13 0.02 -0.00 -0.32 -0.04 0.88 0.53 1py2A1 THR 123 H 0.03 0.57 -0.16 -0.55 8.28 8.17 1py2A1 THR 123 HA 0.01 0.01 0.41 -0.75 4.39 4.07 1py2A1 THR 123 HB -0.02 0.11 0.12 -0.04 4.32 4.49 1py2A1 THR 123 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1py2A1 PHE 124 H 0.16 0.41 -0.24 -0.55 8.34 8.11 1py2A1 PHE 124 HA -0.02 0.07 0.45 -0.75 4.62 4.36 1py2A1 PHE 124 HB2 -0.15 0.02 0.10 -0.04 3.15 3.09 1py2A1 PHE 124 HB3 0.15 0.06 0.20 -0.04 3.06 3.43 1py2A1 PHE 124 HD2 0.21 0.12 -0.16 -0.04 7.28 7.41 1py2A1 PHE 124 HE2 0.16 0.00 -0.30 -0.04 7.38 7.20 1py2A1 PHE 124 HZ 0.13 -0.05 -0.18 -0.04 7.32 7.19 1py2A1 CYS 125 H 0.21 0.54 -0.22 -0.55 8.50 8.48 1py2A1 CYS 125 HA -0.25 -0.01 0.41 -0.75 4.58 3.97 1py2A1 CYS 125 HB2 0.08 0.16 0.19 -0.04 2.97 3.36 1py2A1 CYS 125 HB3 0.02 -0.02 0.02 -0.04 2.97 2.94 1py2A1 GLN 126 H -0.02 0.48 -0.23 -0.55 8.47 8.15 1py2A1 GLN 126 HA -0.04 0.00 0.45 -0.75 4.36 4.02 1py2A1 GLN 126 HB2 -0.01 0.12 0.12 -0.04 2.15 2.33 1py2A1 GLN 126 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1py2A1 GLN 126 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1py2A1 GLN 126 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 1py2A1 GLN 126 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.85 1py2A1 GLN 126 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 1py2A1 SER 127 H -0.12 0.38 -0.44 -0.55 8.46 7.74 1py2A1 SER 127 HA -0.06 0.05 0.57 -0.75 4.49 4.29 1py2A1 SER 127 HB2 -0.05 0.07 0.13 -0.04 3.95 4.06 1py2A1 SER 127 HB3 -0.15 0.17 0.15 -0.04 3.93 4.05 1py2A1 ILE 128 H -0.26 0.35 -0.11 -0.55 8.25 7.68 1py2A1 ILE 128 HA -0.13 0.09 0.48 -0.75 4.18 3.87 1py2A1 ILE 128 HB -0.20 0.05 0.07 -0.04 1.89 1.76 1py2A1 ILE 128 HG12 -0.71 0.33 0.10 -0.04 1.49 1.18 1py2A1 ILE 128 HG13 -0.66 -0.08 -0.07 -0.04 1.21 0.36 1py2A1 ILE 128 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.74 1py2A1 ILE 128 HD13 -0.28 -0.05 -0.14 -0.04 0.88 0.37 1py2A1 ILE 129 H -0.10 0.40 -0.10 -0.55 8.25 7.90 1py2A1 ILE 129 HA -0.04 0.02 0.39 -0.75 4.18 3.79 1py2A1 ILE 129 HB -0.04 0.08 0.04 -0.04 1.89 1.93 1py2A1 ILE 129 HG12 -0.03 -0.02 0.04 -0.04 1.49 1.43 1py2A1 ILE 129 HG13 -0.06 0.04 0.07 -0.04 1.21 1.22 1py2A1 ILE 129 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1py2A1 ILE 129 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 1py2A1 SER 130 H -0.05 0.22 -0.57 -0.55 8.46 7.51 1py2A1 SER 130 HA -0.03 0.05 0.49 -0.75 4.49 4.26 1py2A1 SER 130 HB2 -0.03 0.10 0.13 -0.04 3.95 4.11 1py2A1 SER 130 HB3 -0.04 0.12 0.07 -0.04 3.93 4.04 1py2A1 THR 131 H -0.05 0.33 -0.49 -0.55 8.28 7.52 1py2A1 THR 131 HA -0.02 0.10 0.69 -0.75 4.39 4.40 1py2A1 THR 131 HB -0.03 -0.10 0.23 -0.04 4.32 4.38 1py2A1 THR 131 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 1py2A1 LEU 132 H -0.02 0.42 -0.58 -0.55 8.37 7.65 1py2A1 LEU 132 HA -0.02 0.11 0.33 -0.75 4.35 4.02 1py2A1 LEU 132 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 1py2A1 LEU 132 HB3 -0.02 0.10 -0.04 -0.04 1.64 1.64 1py2A1 LEU 132 HG -0.02 0.25 -0.09 -0.04 1.64 1.74 1py2A1 LEU 132 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.86 1py2A1 LEU 132 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76