============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 -17.738 28.848 59.942 -99.200 -91.000 TYR 26 0.840 -23.071 8.956 54.661 -99.200 -91.000 PHE 37 1.000 -15.026 5.669 64.674 -99.200 -91.000 PHE 39 1.000 -17.750 9.957 67.113 -99.200 -91.000 TYR 40 0.840 -14.364 7.827 75.240 -99.200 -91.000 HIS 50 0.900 -18.969 22.830 80.966 -99.200 -91.000 PHE 91 1.000 -13.889 21.432 82.350 -99.200 -91.000 TYR 95 0.840 -14.243 12.461 77.601 -99.200 -91.000 PHE 105 1.000 -19.132 13.841 69.062 -99.200 -91.000 TRP 109 1.040 -20.384 17.680 71.256 -99.200 -91.000 TRP6 109 1.020 -19.585 19.063 72.999 -99.200 -91.000 PHE 112 1.000 -21.596 23.917 74.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py2D1 SER 6 HA -0.00 0.03 0.22 -0.75 4.49 3.98 1py2D1 SER 6 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1py2D1 SER 6 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 1py2D1 THR 7 H -0.00 0.22 0.14 -0.55 8.28 8.09 1py2D1 THR 7 HA -0.01 0.11 0.50 -0.75 4.39 4.25 1py2D1 THR 7 HB -0.01 0.03 0.03 -0.04 4.32 4.33 1py2D1 THR 7 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1py2D1 LYS 8 H -0.00 0.18 -0.09 -0.55 8.42 7.95 1py2D1 LYS 8 HA -0.00 0.13 0.51 -0.75 4.32 4.19 1py2D1 LYS 8 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1py2D1 LYS 8 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 1py2D1 LYS 8 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1py2D1 LYS 8 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1py2D1 LYS 8 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1py2D1 LYS 8 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1py2D1 LYS 8 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1py2D1 LYS 8 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1py2D1 LYS 9 H -0.00 0.19 -0.24 -0.55 8.42 7.81 1py2D1 LYS 9 HA 0.00 0.06 0.42 -0.75 4.32 4.05 1py2D1 LYS 9 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 1py2D1 LYS 9 HB3 0.00 0.12 0.01 -0.04 1.79 1.88 1py2D1 LYS 9 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1py2D1 LYS 9 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1py2D1 LYS 9 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1py2D1 LYS 9 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 1py2D1 LYS 9 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1py2D1 LYS 9 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1py2D1 THR 10 H 0.00 0.33 -0.19 -0.55 8.28 7.86 1py2D1 THR 10 HA 0.01 0.07 0.48 -0.75 4.39 4.20 1py2D1 THR 10 HB -0.00 0.08 0.09 -0.04 4.32 4.44 1py2D1 THR 10 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 1py2D1 GLN 11 H -0.00 0.36 -0.23 -0.55 8.47 8.05 1py2D1 GLN 11 HA -0.00 0.04 0.45 -0.75 4.36 4.09 1py2D1 GLN 11 HB2 -0.01 0.07 0.15 -0.04 2.15 2.33 1py2D1 GLN 11 HB3 -0.00 0.10 0.19 -0.04 2.02 2.26 1py2D1 GLN 11 HG2 -0.00 -0.06 -0.25 -0.04 2.40 2.05 1py2D1 GLN 11 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 1py2D1 GLN 11 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1py2D1 GLN 11 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1py2D1 LEU 12 H 0.01 0.44 -0.16 -0.55 8.37 8.11 1py2D1 LEU 12 HA 0.01 0.04 0.46 -0.75 4.35 4.10 1py2D1 LEU 12 HB2 0.01 0.09 0.12 -0.04 1.64 1.81 1py2D1 LEU 12 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.60 1py2D1 LEU 12 HG -0.00 0.12 0.08 -0.04 1.64 1.80 1py2D1 LEU 12 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1py2D1 LEU 12 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1py2D1 GLN 13 H 0.03 0.41 -0.28 -0.55 8.47 8.08 1py2D1 GLN 13 HA 0.08 0.04 0.56 -0.75 4.36 4.30 1py2D1 GLN 13 HB2 0.03 0.15 0.24 -0.04 2.15 2.52 1py2D1 GLN 13 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 1py2D1 GLN 13 HG2 0.04 -0.04 0.07 -0.04 2.40 2.42 1py2D1 GLN 13 HG3 0.05 -0.04 0.03 -0.04 2.39 2.39 1py2D1 GLN 13 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 1py2D1 GLN 13 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1py2D1 LEU 14 H 0.03 0.59 -0.03 -0.55 8.37 8.41 1py2D1 LEU 14 HA 0.05 0.02 0.49 -0.75 4.35 4.15 1py2D1 LEU 14 HB2 0.01 0.16 0.18 -0.04 1.64 1.95 1py2D1 LEU 14 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 1py2D1 LEU 14 HG 0.04 -0.03 0.03 -0.04 1.64 1.64 1py2D1 LEU 14 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 1py2D1 LEU 14 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 1py2D1 GLU 15 H 0.04 0.50 -0.17 -0.55 8.60 8.42 1py2D1 GLU 15 HA 0.03 0.04 0.50 -0.75 4.29 4.11 1py2D1 GLU 15 HB2 0.03 0.10 0.16 -0.04 2.09 2.34 1py2D1 GLU 15 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.92 1py2D1 GLU 15 HG2 0.01 -0.05 0.03 -0.04 2.34 2.30 1py2D1 GLU 15 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1py2D1 HIS 16 H 0.13 0.36 -0.35 -0.55 8.41 8.01 1py2D1 HIS 16 HA 0.00 0.05 0.59 -0.75 4.63 4.51 1py2D1 HIS 16 HB2 0.00 0.17 0.18 -0.04 3.26 3.57 1py2D1 HIS 16 HB3 0.00 0.10 0.15 -0.04 3.20 3.42 1py2D1 HIS 16 HD2 0.00 -0.06 0.10 -0.04 6.97 6.97 1py2D1 HIS 16 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1py2D1 LEU 17 H 0.05 0.53 -0.05 -0.55 8.37 8.36 1py2D1 LEU 17 HA -0.09 0.03 0.56 -0.75 4.35 4.09 1py2D1 LEU 17 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 1py2D1 LEU 17 HB3 0.03 0.08 0.21 -0.04 1.64 1.92 1py2D1 LEU 17 HG 0.02 -0.00 -0.20 -0.04 1.64 1.42 1py2D1 LEU 17 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.84 1py2D1 LEU 17 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 1py2D1 LEU 18 H 0.04 0.59 -0.16 -0.55 8.37 8.30 1py2D1 LEU 18 HA 0.05 0.02 0.49 -0.75 4.35 4.16 1py2D1 LEU 18 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 1py2D1 LEU 18 HB3 0.04 0.11 0.17 -0.04 1.64 1.91 1py2D1 LEU 18 HG 0.03 -0.02 -0.22 -0.04 1.64 1.39 1py2D1 LEU 18 HD13 0.04 -0.02 0.07 -0.04 0.93 0.97 1py2D1 LEU 18 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 1py2D1 LEU 19 H 0.06 0.40 -0.32 -0.55 8.37 7.96 1py2D1 LEU 19 HA 0.03 0.02 0.47 -0.75 4.35 4.12 1py2D1 LEU 19 HB2 0.09 0.26 0.24 -0.04 1.64 2.19 1py2D1 LEU 19 HB3 0.12 0.03 0.00 -0.04 1.64 1.76 1py2D1 LEU 19 HG 0.03 -0.06 0.06 -0.04 1.64 1.64 1py2D1 LEU 19 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1py2D1 LEU 19 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 1py2D1 ASP 20 H -0.00 0.49 -0.22 -0.55 8.40 8.12 1py2D1 ASP 20 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1py2D1 ASP 20 HB2 -0.10 0.12 0.25 -0.04 2.71 2.94 1py2D1 ASP 20 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.53 1py2D1 LEU 21 H -0.01 0.52 -0.13 -0.55 8.37 8.21 1py2D1 LEU 21 HA -0.00 0.03 0.50 -0.75 4.35 4.12 1py2D1 LEU 21 HB2 0.03 0.11 0.08 -0.04 1.64 1.82 1py2D1 LEU 21 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 1py2D1 LEU 21 HG -0.03 0.10 0.09 -0.04 1.64 1.76 1py2D1 LEU 21 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1py2D1 LEU 21 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1py2D1 GLN 22 H 0.01 0.44 -0.27 -0.55 8.47 8.10 1py2D1 GLN 22 HA 0.01 -0.01 0.49 -0.75 4.36 4.09 1py2D1 GLN 22 HB2 0.02 0.13 0.20 -0.04 2.15 2.45 1py2D1 GLN 22 HB3 0.01 -0.04 -0.00 -0.04 2.02 1.94 1py2D1 GLN 22 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 1py2D1 GLN 22 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1py2D1 GLN 22 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 1py2D1 GLN 22 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 1py2D1 MET 23 H 0.00 0.42 -0.35 -0.55 8.47 8.00 1py2D1 MET 23 HA -0.01 0.04 0.55 -0.75 4.52 4.35 1py2D1 MET 23 HB2 0.01 0.18 0.20 -0.04 2.15 2.50 1py2D1 MET 23 HB3 0.00 -0.01 -0.04 -0.04 2.03 1.94 1py2D1 MET 23 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 1py2D1 MET 23 HG3 0.01 -0.03 0.04 -0.04 2.56 2.53 1py2D1 MET 23 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1py2D1 ILE 24 H -0.01 0.32 -0.22 -0.55 8.25 7.80 1py2D1 ILE 24 HA -0.02 0.08 0.51 -0.75 4.18 4.00 1py2D1 ILE 24 HB 0.00 0.11 0.16 -0.04 1.89 2.12 1py2D1 ILE 24 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.42 1py2D1 ILE 24 HG13 -0.00 0.08 0.06 -0.04 1.21 1.31 1py2D1 ILE 24 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1py2D1 ILE 24 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1py2D1 LEU 25 H -0.01 0.52 -0.06 -0.55 8.37 8.28 1py2D1 LEU 25 HA -0.02 0.01 0.42 -0.75 4.35 4.00 1py2D1 LEU 25 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1py2D1 LEU 25 HB3 -0.01 0.08 0.09 -0.04 1.64 1.77 1py2D1 LEU 25 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 1py2D1 LEU 25 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1py2D1 LEU 25 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1py2D1 ASN 26 H -0.03 0.42 -0.33 -0.55 8.53 8.04 1py2D1 ASN 26 HA -0.05 0.04 0.50 -0.75 4.76 4.49 1py2D1 ASN 26 HB2 -0.02 0.15 0.14 -0.04 2.88 3.10 1py2D1 ASN 26 HB3 -0.03 0.09 0.06 -0.04 2.79 2.86 1py2D1 ASN 26 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1py2D1 ASN 26 HD22 -0.03 0.04 -0.16 -0.04 7.74 7.55 1py2D1 GLY 27 H -0.09 0.34 -0.31 -0.55 8.43 7.82 1py2D1 GLY 27 HA2 -0.16 0.05 0.47 -0.51 4.01 3.86 1py2D1 GLY 27 HA3 -0.14 0.09 0.28 -0.51 4.01 3.73 1py2D1 ILE 28 H -0.21 0.38 -0.23 -0.55 8.25 7.64 1py2D1 ILE 28 HA -0.99 0.07 0.50 -0.75 4.18 3.00 1py2D1 ILE 28 HB -0.09 0.09 0.15 -0.04 1.89 1.99 1py2D1 ILE 28 HG12 0.11 -0.04 0.00 -0.04 1.49 1.53 1py2D1 ILE 28 HG13 -0.07 0.03 -0.01 -0.04 1.21 1.12 1py2D1 ILE 28 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1py2D1 ILE 28 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 1py2D1 ASN 29 H -0.15 0.42 -0.18 -0.55 8.53 8.07 1py2D1 ASN 29 HA -0.05 0.02 0.48 -0.75 4.76 4.46 1py2D1 ASN 29 HB2 -0.05 0.07 0.14 -0.04 2.88 3.00 1py2D1 ASN 29 HB3 -0.06 0.09 0.05 -0.04 2.79 2.83 1py2D1 ASN 29 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 1py2D1 ASN 29 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.67 1py2D1 ASN 30 H -0.24 0.19 -0.69 -0.55 8.53 7.24 1py2D1 ASN 30 HA -0.03 0.07 0.60 -0.75 4.76 4.65 1py2D1 ASN 30 HB2 -0.11 0.15 0.14 -0.04 2.88 3.01 1py2D1 ASN 30 HB3 -0.06 0.01 0.01 -0.04 2.79 2.71 1py2D1 ASN 30 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.90 1py2D1 ASN 30 HD22 -0.04 0.09 -0.02 -0.04 7.74 7.74 1py2D1 TYR 31 H -0.13 0.32 -0.43 -0.55 8.29 7.50 1py2D1 TYR 31 HA 0.01 0.02 0.55 -0.75 4.56 4.38 1py2D1 TYR 31 HB2 0.01 0.12 0.07 -0.04 3.06 3.22 1py2D1 TYR 31 HB3 0.01 -0.13 0.03 -0.04 2.98 2.85 1py2D1 TYR 31 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.03 1py2D1 TYR 31 HE2 0.00 -0.06 -0.04 -0.04 6.85 6.71 1py2D1 LYS 32 H 0.11 0.07 0.17 -0.55 8.42 8.22 1py2D1 LYS 32 HA 0.06 0.17 0.57 -0.75 4.32 4.36 1py2D1 LYS 32 HB2 0.03 0.01 0.18 -0.04 1.87 2.06 1py2D1 LYS 32 HB3 0.03 -0.07 0.08 -0.04 1.79 1.78 1py2D1 LYS 32 HG2 0.02 -0.03 0.09 -0.04 1.46 1.51 1py2D1 LYS 32 HG3 0.04 0.09 0.08 -0.04 1.46 1.63 1py2D1 LYS 32 HD2 0.03 -0.01 0.09 -0.04 1.69 1.76 1py2D1 LYS 32 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1py2D1 LYS 32 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1py2D1 LYS 32 HE3 0.04 0.07 0.04 -0.04 2.99 3.10 1py2D1 ASN 33 H 0.03 0.15 0.17 -0.55 8.53 8.34 1py2D1 ASN 33 HA 0.04 0.11 0.35 -0.75 4.76 4.51 1py2D1 ASN 33 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1py2D1 ASN 33 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 1py2D1 ASN 33 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1py2D1 ASN 33 HD22 0.03 0.04 0.05 -0.04 7.74 7.82 1py2D1 PRO 34 HA 0.01 0.08 0.49 -0.51 4.44 4.52 1py2D1 PRO 34 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1py2D1 PRO 34 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1py2D1 PRO 34 HG2 0.01 0.08 0.06 -0.04 2.03 2.13 1py2D1 PRO 34 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1py2D1 PRO 34 HD2 0.02 0.05 -0.06 -0.04 3.68 3.64 1py2D1 PRO 34 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 1py2D1 LYS 35 H 0.01 0.14 -0.27 -0.55 8.42 7.75 1py2D1 LYS 35 HA -0.03 0.08 0.46 -0.75 4.32 4.08 1py2D1 LYS 35 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 1py2D1 LYS 35 HB3 -0.03 0.09 0.04 -0.04 1.79 1.85 1py2D1 LYS 35 HG2 -0.22 -0.01 0.06 -0.04 1.46 1.24 1py2D1 LYS 35 HG3 -0.17 0.01 0.06 -0.04 1.46 1.33 1py2D1 LYS 35 HD2 -0.32 -0.05 0.06 -0.04 1.69 1.34 1py2D1 LYS 35 HD3 -0.92 -0.01 0.01 -0.04 1.68 0.72 1py2D1 LYS 35 HE2 -0.95 -0.06 0.05 -0.04 2.99 2.00 1py2D1 LYS 35 HE3 -0.35 0.04 0.09 -0.04 2.99 2.72 1py2D1 LEU 36 H 0.07 0.47 -0.19 -0.55 8.37 8.17 1py2D1 LEU 36 HA 0.14 0.07 0.49 -0.75 4.35 4.29 1py2D1 LEU 36 HB2 0.13 0.15 -0.02 -0.04 1.64 1.85 1py2D1 LEU 36 HB3 0.07 0.05 0.09 -0.04 1.64 1.81 1py2D1 LEU 36 HG 0.07 -0.07 -0.20 -0.04 1.64 1.40 1py2D1 LEU 36 HD13 0.09 0.01 -0.01 -0.04 0.93 0.99 1py2D1 LEU 36 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1py2D1 THR 37 H 0.04 0.52 -0.05 -0.55 8.28 8.24 1py2D1 THR 37 HA 0.04 0.01 0.41 -0.75 4.39 4.10 1py2D1 THR 37 HB 0.02 0.08 0.13 -0.04 4.32 4.51 1py2D1 THR 37 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1py2D1 ARG 38 H 0.03 0.39 -0.25 -0.55 8.46 8.07 1py2D1 ARG 38 HA 0.03 0.04 0.48 -0.75 4.34 4.12 1py2D1 ARG 38 HB2 0.01 0.13 0.15 -0.04 1.90 2.15 1py2D1 ARG 38 HB3 0.00 0.09 -0.01 -0.04 1.80 1.84 1py2D1 ARG 38 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 1py2D1 ARG 38 HG3 0.02 -0.03 0.11 -0.04 1.67 1.72 1py2D1 ARG 38 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1py2D1 ARG 38 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1py2D1 MET 39 H 0.05 0.31 -0.39 -0.55 8.47 7.89 1py2D1 MET 39 HA 0.07 0.07 0.58 -0.75 4.52 4.49 1py2D1 MET 39 HB2 0.08 0.19 0.19 -0.04 2.15 2.57 1py2D1 MET 39 HB3 0.12 0.08 0.15 -0.04 2.03 2.34 1py2D1 MET 39 HG2 0.14 -0.10 -0.00 -0.04 2.63 2.63 1py2D1 MET 39 HG3 0.09 -0.05 0.13 -0.04 2.56 2.68 1py2D1 MET 39 HE3 0.14 -0.02 -0.07 -0.04 2.10 2.11 1py2D1 LEU 40 H 0.08 0.41 -0.17 -0.55 8.37 8.13 1py2D1 LEU 40 HA 0.12 -0.09 0.49 -0.75 4.35 4.12 1py2D1 LEU 40 HB2 0.06 0.17 0.09 -0.04 1.64 1.92 1py2D1 LEU 40 HB3 0.07 -0.10 0.13 -0.04 1.64 1.70 1py2D1 LEU 40 HG 0.07 0.38 0.10 -0.04 1.64 2.15 1py2D1 LEU 40 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1py2D1 LEU 40 HD23 0.08 -0.05 0.02 -0.04 0.89 0.90 1py2D1 THR 41 H 0.07 0.24 -0.53 -0.55 8.28 7.51 1py2D1 THR 41 HA 0.01 0.04 0.46 -0.75 4.39 4.15 1py2D1 THR 41 HB -0.01 -0.06 0.08 -0.04 4.32 4.30 1py2D1 THR 41 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 1py2D1 PHE 42 H 0.19 0.33 -0.37 -0.55 8.34 7.93 1py2D1 PHE 42 HA -0.13 0.03 0.70 -0.75 4.62 4.46 1py2D1 PHE 42 HB2 -0.04 0.04 0.15 -0.04 3.15 3.27 1py2D1 PHE 42 HB3 -0.02 -0.03 0.14 -0.04 3.06 3.11 1py2D1 PHE 42 HD2 -0.46 0.01 -0.15 -0.04 7.28 6.64 1py2D1 PHE 42 HE2 -0.34 -0.03 -0.04 -0.04 7.38 6.93 1py2D1 PHE 42 HZ -0.16 -0.06 0.02 -0.04 7.32 7.08 1py2D1 LYS 43 H -0.48 0.12 0.15 -0.55 8.42 7.66 1py2D1 LYS 43 HA -0.03 0.26 0.63 -0.75 4.32 4.42 1py2D1 LYS 43 HB2 -0.31 -0.05 0.05 -0.04 1.87 1.51 1py2D1 LYS 43 HB3 -0.17 -0.02 -0.08 -0.04 1.79 1.47 1py2D1 LYS 43 HG2 -0.14 0.16 -0.19 -0.04 1.46 1.25 1py2D1 LYS 43 HG3 -0.14 -0.05 -0.03 -0.04 1.46 1.19 1py2D1 LYS 43 HD2 -0.03 0.01 -0.27 -0.04 1.69 1.36 1py2D1 LYS 43 HD3 -0.02 0.09 -0.20 -0.04 1.68 1.51 1py2D1 LYS 43 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.83 1py2D1 LYS 43 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 1py2D1 PHE 44 H 0.11 0.81 0.34 -0.55 8.34 9.04 1py2D1 PHE 44 HA -0.20 0.13 0.93 -0.75 4.62 4.74 1py2D1 PHE 44 HB2 -0.02 0.03 -0.07 -0.04 3.15 3.05 1py2D1 PHE 44 HB3 -0.27 0.10 -0.06 -0.04 3.06 2.78 1py2D1 PHE 44 HD2 -0.34 0.03 -0.12 -0.04 7.28 6.81 1py2D1 PHE 44 HE2 -0.14 -0.02 -0.14 -0.04 7.38 7.04 1py2D1 PHE 44 HZ -0.21 -0.00 -0.10 -0.04 7.32 6.96 1py2D1 TYR 45 H 0.11 0.13 0.15 -0.55 8.29 8.13 1py2D1 TYR 45 HA 0.05 0.11 0.65 -0.75 4.56 4.62 1py2D1 TYR 45 HB2 -0.12 -0.02 0.10 -0.04 3.06 2.98 1py2D1 TYR 45 HB3 -0.35 0.04 -0.05 -0.04 2.98 2.57 1py2D1 TYR 45 HD2 -0.17 0.04 0.01 -0.04 7.15 6.98 1py2D1 TYR 45 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.66 1py2D1 MET 46 H 0.35 0.24 0.19 -0.55 8.47 8.71 1py2D1 MET 46 HA 0.36 0.21 0.86 -0.75 4.52 5.19 1py2D1 MET 46 HB2 0.15 0.02 0.08 -0.04 2.15 2.36 1py2D1 MET 46 HB3 0.07 0.07 0.03 -0.04 2.03 2.16 1py2D1 MET 46 HG2 0.21 0.00 -0.12 -0.04 2.63 2.68 1py2D1 MET 46 HG3 0.11 -0.01 -0.10 -0.04 2.56 2.53 1py2D1 MET 46 HE3 0.01 -0.03 -0.18 -0.04 2.10 1.86 1py2D1 PRO 47 HA 0.08 0.20 0.70 -0.51 4.44 4.91 1py2D1 PRO 47 HB2 -0.12 0.03 -0.13 -0.04 2.28 2.01 1py2D1 PRO 47 HB3 0.12 0.00 0.07 -0.04 2.02 2.17 1py2D1 PRO 47 HG2 -0.42 0.02 -0.06 -0.04 2.03 1.53 1py2D1 PRO 47 HG3 -0.86 0.04 -0.03 -0.04 2.03 1.14 1py2D1 PRO 47 HD2 -0.15 0.10 0.17 -0.04 3.68 3.76 1py2D1 PRO 47 HD3 0.19 0.20 0.12 -0.04 3.65 4.12 1py2D1 LYS 48 H -0.03 0.46 0.21 -0.55 8.42 8.52 1py2D1 LYS 48 HA -0.01 0.10 0.54 -0.75 4.32 4.19 1py2D1 LYS 48 HB2 -0.03 0.02 -0.00 -0.04 1.87 1.82 1py2D1 LYS 48 HB3 -0.02 -0.01 -0.09 -0.04 1.79 1.62 1py2D1 LYS 48 HG2 0.03 -0.05 -0.31 -0.04 1.46 1.09 1py2D1 LYS 48 HG3 0.02 0.07 -0.54 -0.04 1.46 0.96 1py2D1 LYS 48 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.57 1py2D1 LYS 48 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1py2D1 LYS 48 HE2 0.02 0.11 -0.05 -0.04 2.99 3.04 1py2D1 LYS 48 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1py2D1 LYS 49 H -0.12 0.15 0.03 -0.55 8.42 7.92 1py2D1 LYS 49 HA -0.14 0.19 0.71 -0.75 4.32 4.32 1py2D1 LYS 49 HB2 -0.11 -0.02 -0.13 -0.04 1.87 1.57 1py2D1 LYS 49 HB3 -0.45 -0.07 -0.01 -0.04 1.79 1.23 1py2D1 LYS 49 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.24 1py2D1 LYS 49 HG3 -0.07 0.12 0.03 -0.04 1.46 1.50 1py2D1 LYS 49 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1py2D1 LYS 49 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1py2D1 LYS 49 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1py2D1 LYS 49 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1py2D1 ALA 50 H -0.13 0.27 -0.05 -0.55 8.40 7.95 1py2D1 ALA 50 HA -0.04 0.07 0.79 -0.75 4.34 4.41 1py2D1 ALA 50 HB3 -0.21 0.03 -0.01 -0.04 1.41 1.18 1py2D1 THR 51 H 0.49 -0.09 0.08 -0.55 8.28 8.22 1py2D1 THR 51 HA 0.13 0.27 0.87 -0.75 4.39 4.90 1py2D1 THR 51 HB 0.09 0.04 -0.05 -0.04 4.32 4.36 1py2D1 THR 51 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 1py2D1 GLU 52 H 0.57 -0.10 0.15 -0.55 8.60 8.68 1py2D1 GLU 52 HA 0.03 0.32 0.88 -0.75 4.29 4.77 1py2D1 GLU 52 HB2 -0.47 -0.05 0.07 -0.04 2.09 1.60 1py2D1 GLU 52 HB3 -0.16 -0.06 0.16 -0.04 1.99 1.88 1py2D1 GLU 52 HG2 0.05 -0.06 -0.09 -0.04 2.34 2.21 1py2D1 GLU 52 HG3 -0.09 0.06 0.01 -0.04 2.34 2.28 1py2D1 LEU 53 H -0.03 0.22 0.15 -0.55 8.37 8.17 1py2D1 LEU 53 HA 0.27 0.14 0.42 -0.75 4.35 4.42 1py2D1 LEU 53 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1py2D1 LEU 53 HB3 0.03 0.16 -0.04 -0.04 1.64 1.75 1py2D1 LEU 53 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1py2D1 LEU 53 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1py2D1 LEU 53 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1py2D1 LYS 54 H -0.24 0.04 -0.17 -0.55 8.42 7.50 1py2D1 LYS 54 HA -0.15 0.24 0.50 -0.75 4.32 4.16 1py2D1 LYS 54 HB2 -0.38 0.05 0.05 -0.04 1.87 1.55 1py2D1 LYS 54 HB3 -0.24 0.07 0.07 -0.04 1.79 1.65 1py2D1 LYS 54 HG2 -0.92 -0.16 -0.07 -0.04 1.46 0.27 1py2D1 LYS 54 HG3 -1.06 0.03 -0.14 -0.04 1.46 0.24 1py2D1 LYS 54 HD2 -0.22 0.08 -0.00 -0.04 1.69 1.50 1py2D1 LYS 54 HD3 -0.30 -0.07 0.01 -0.04 1.68 1.28 1py2D1 LYS 54 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.82 1py2D1 LYS 54 HE3 -0.35 -0.03 -0.04 -0.04 2.99 2.53 1py2D1 HIS 55 H -0.28 0.23 -0.45 -0.55 8.41 7.36 1py2D1 HIS 55 HA -0.15 0.09 0.52 -0.75 4.63 4.34 1py2D1 HIS 55 HB2 0.02 0.14 0.10 -0.04 3.26 3.47 1py2D1 HIS 55 HB3 0.01 0.13 0.29 -0.04 3.20 3.58 1py2D1 HIS 55 HD2 -0.41 0.03 -0.05 -0.04 6.97 6.49 1py2D1 HIS 55 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.75 1py2D1 LEU 56 H 0.00 0.38 -0.63 -0.55 8.37 7.58 1py2D1 LEU 56 HA -0.18 0.06 0.53 -0.75 4.35 4.01 1py2D1 LEU 56 HB2 0.01 0.33 0.12 -0.04 1.64 2.06 1py2D1 LEU 56 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.58 1py2D1 LEU 56 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 1py2D1 LEU 56 HD13 0.23 0.03 0.03 -0.04 0.93 1.18 1py2D1 LEU 56 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 1py2D1 GLN 57 H 0.07 0.29 -0.42 -0.55 8.47 7.87 1py2D1 GLN 57 HA 0.04 0.10 0.54 -0.75 4.36 4.27 1py2D1 GLN 57 HB2 0.16 0.14 0.15 -0.04 2.15 2.56 1py2D1 GLN 57 HB3 0.26 -0.04 0.04 -0.04 2.02 2.24 1py2D1 GLN 57 HG2 0.12 0.15 0.11 -0.04 2.40 2.75 1py2D1 GLN 57 HG3 0.09 -0.09 0.08 -0.04 2.39 2.43 1py2D1 GLN 57 HE21 0.07 0.11 0.09 -0.04 6.97 7.19 1py2D1 GLN 57 HE22 0.14 -0.06 0.16 -0.04 7.69 7.89 1py2D1 CYS 58 H 0.18 0.34 -0.22 -0.55 8.50 8.26 1py2D1 CYS 58 HA 0.22 0.09 0.42 -0.75 4.58 4.55 1py2D1 CYS 58 HB2 0.62 0.12 0.06 -0.04 2.97 3.73 1py2D1 CYS 58 HB3 0.49 0.03 -0.07 -0.04 2.97 3.38 1py2D1 LEU 59 H -0.31 0.15 -0.33 -0.55 8.37 7.33 1py2D1 LEU 59 HA -0.39 0.13 0.56 -0.75 4.35 3.90 1py2D1 LEU 59 HB2 -2.89 -0.01 0.06 -0.04 1.64 -1.25 1py2D1 LEU 59 HB3 -0.82 0.12 0.10 -0.04 1.64 1.00 1py2D1 LEU 59 HG -0.49 -0.00 -0.19 -0.04 1.64 0.92 1py2D1 LEU 59 HD13 -1.16 -0.00 -0.02 -0.04 0.93 -0.29 1py2D1 LEU 59 HD23 -0.62 0.00 -0.02 -0.04 0.89 0.21 1py2D1 GLU 60 H -0.14 0.41 -0.11 -0.55 8.60 8.22 1py2D1 GLU 60 HA -0.06 0.03 0.42 -0.75 4.29 3.92 1py2D1 GLU 60 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.08 1py2D1 GLU 60 HB3 -0.02 0.05 0.22 -0.04 1.99 2.19 1py2D1 GLU 60 HG2 0.02 0.03 -0.06 -0.04 2.34 2.28 1py2D1 GLU 60 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 1py2D1 GLU 61 H 0.08 0.49 -0.21 -0.55 8.60 8.42 1py2D1 GLU 61 HA 0.08 0.05 0.47 -0.75 4.29 4.14 1py2D1 GLU 61 HB2 0.19 0.19 0.16 -0.04 2.09 2.59 1py2D1 GLU 61 HB3 0.23 -0.01 -0.04 -0.04 1.99 2.13 1py2D1 GLU 61 HG2 0.10 -0.03 0.07 -0.04 2.34 2.44 1py2D1 GLU 61 HG3 0.08 -0.02 0.04 -0.04 2.34 2.41 1py2D1 GLU 62 H 0.16 0.27 -0.52 -0.55 8.60 7.96 1py2D1 GLU 62 HA 0.17 0.11 0.77 -0.75 4.29 4.58 1py2D1 GLU 62 HB2 0.42 0.19 0.16 -0.04 2.09 2.83 1py2D1 GLU 62 HB3 0.21 -0.09 0.18 -0.04 1.99 2.25 1py2D1 GLU 62 HG2 0.36 -0.01 -0.06 -0.04 2.34 2.59 1py2D1 GLU 62 HG3 0.54 0.18 0.07 -0.04 2.34 3.09 1py2D1 LEU 63 H 0.07 0.36 -0.47 -0.55 8.37 7.78 1py2D1 LEU 63 HA 0.08 0.05 0.51 -0.75 4.35 4.23 1py2D1 LEU 63 HB2 0.01 0.30 0.18 -0.04 1.64 2.10 1py2D1 LEU 63 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1py2D1 LEU 63 HG -0.04 0.21 -0.04 -0.04 1.64 1.73 1py2D1 LEU 63 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.73 1py2D1 LEU 63 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1py2D1 LYS 64 H 0.06 0.24 -0.18 -0.55 8.42 7.98 1py2D1 LYS 64 HA 0.04 0.07 0.61 -0.75 4.32 4.29 1py2D1 LYS 64 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 1py2D1 LYS 64 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 1py2D1 LYS 64 HG2 0.03 -0.03 0.00 -0.04 1.46 1.43 1py2D1 LYS 64 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 1py2D1 LYS 64 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1py2D1 LYS 64 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1py2D1 LYS 64 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1py2D1 LYS 64 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1py2D1 PRO 65 HA 0.11 0.04 0.56 -0.51 4.44 4.64 1py2D1 PRO 65 HB2 0.03 0.11 0.01 -0.04 2.28 2.39 1py2D1 PRO 65 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1py2D1 PRO 65 HG2 0.06 0.06 0.12 -0.04 2.03 2.23 1py2D1 PRO 65 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1py2D1 PRO 65 HD2 0.11 0.07 -0.26 -0.04 3.68 3.56 1py2D1 PRO 65 HD3 0.07 0.13 0.12 -0.04 3.65 3.93 1py2D1 LEU 66 H 0.18 0.38 -0.35 -0.55 8.37 8.04 1py2D1 LEU 66 HA 0.30 0.04 0.50 -0.75 4.35 4.45 1py2D1 LEU 66 HB2 0.09 0.15 0.13 -0.04 1.64 1.96 1py2D1 LEU 66 HB3 0.07 0.10 0.11 -0.04 1.64 1.88 1py2D1 LEU 66 HG 0.03 -0.04 -0.07 -0.04 1.64 1.52 1py2D1 LEU 66 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1py2D1 LEU 66 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 1py2D1 GLU 67 H 0.04 0.43 -0.20 -0.55 8.60 8.32 1py2D1 GLU 67 HA -0.00 0.02 0.53 -0.75 4.29 4.08 1py2D1 GLU 67 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 1py2D1 GLU 67 HB3 0.01 0.12 0.11 -0.04 1.99 2.19 1py2D1 GLU 67 HG2 -0.00 -0.09 -0.03 -0.04 2.34 2.18 1py2D1 GLU 67 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 1py2D1 GLU 68 H -0.01 0.38 -0.23 -0.55 8.60 8.19 1py2D1 GLU 68 HA -0.02 0.03 0.41 -0.75 4.29 3.95 1py2D1 GLU 68 HB2 0.06 0.08 0.20 -0.04 2.09 2.39 1py2D1 GLU 68 HB3 0.09 0.06 0.06 -0.04 1.99 2.16 1py2D1 GLU 68 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 1py2D1 GLU 68 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1py2D1 VAL 69 H -0.39 0.51 -0.11 -0.55 8.24 7.70 1py2D1 VAL 69 HA -0.52 0.07 0.50 -0.75 4.13 3.42 1py2D1 VAL 69 HB -2.26 0.03 0.11 -0.04 2.12 -0.03 1py2D1 VAL 69 HG13 -0.06 0.03 0.08 -0.04 0.97 0.98 1py2D1 VAL 69 HG23 -0.29 0.00 0.04 -0.04 0.95 0.66 1py2D1 LEU 70 H -0.10 0.42 -0.17 -0.55 8.37 7.97 1py2D1 LEU 70 HA -0.01 0.06 0.50 -0.75 4.35 4.15 1py2D1 LEU 70 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 1py2D1 LEU 70 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 1py2D1 LEU 70 HG 0.01 0.02 0.07 -0.04 1.64 1.69 1py2D1 LEU 70 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1py2D1 LEU 70 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1py2D1 ASN 71 H -0.06 0.41 -0.34 -0.55 8.53 8.00 1py2D1 ASN 71 HA -0.02 0.01 0.64 -0.75 4.76 4.64 1py2D1 ASN 71 HB2 -0.03 0.23 0.18 -0.04 2.88 3.23 1py2D1 ASN 71 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.69 1py2D1 ASN 71 HD21 -0.00 -0.14 -0.02 -0.04 7.03 6.83 1py2D1 ASN 71 HD22 -0.01 0.32 0.02 -0.04 7.74 8.04 1py2D1 LEU 72 H -0.07 0.27 -0.26 -0.55 8.37 7.77 1py2D1 LEU 72 HA -0.03 0.06 0.61 -0.75 4.35 4.23 1py2D1 LEU 72 HB2 -0.07 0.16 0.16 -0.04 1.64 1.85 1py2D1 LEU 72 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1py2D1 LEU 72 HG -0.03 0.22 0.12 -0.04 1.64 1.91 1py2D1 LEU 72 HD13 0.05 -0.04 0.00 -0.04 0.93 0.90 1py2D1 LEU 72 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1py2D1 ALA 73 H -0.05 0.28 -0.20 -0.55 8.40 7.88 1py2D1 ALA 73 HA -0.12 0.04 0.42 -0.75 4.34 3.93 1py2D1 ALA 73 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1py2D1 GLN 74 H -0.03 0.22 -0.44 -0.55 8.47 7.67 1py2D1 GLN 74 HA -0.02 0.08 0.37 -0.75 4.36 4.04 1py2D1 GLN 74 HB2 0.00 -0.05 0.29 -0.04 2.15 2.35 1py2D1 GLN 74 HB3 -0.00 0.10 0.20 -0.04 2.02 2.28 1py2D1 GLN 74 HG2 -0.01 0.23 0.07 -0.04 2.40 2.65 1py2D1 GLN 74 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.34 1py2D1 GLN 74 HE21 0.00 -0.09 -0.05 -0.04 6.97 6.79 1py2D1 GLN 74 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 1py2D1 ARG 81 HA 0.01 0.07 0.32 -0.75 4.34 3.99 1py2D1 PRO 82 HA 0.01 0.09 0.47 -0.51 4.44 4.50 1py2D1 PRO 82 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.24 1py2D1 PRO 82 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1py2D1 PRO 82 HG2 0.00 0.12 0.00 -0.04 2.03 2.11 1py2D1 PRO 82 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1py2D1 PRO 82 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1py2D1 PRO 82 HD3 0.01 0.21 0.36 -0.04 3.65 4.19 1py2D1 ARG 83 H 0.00 0.17 -0.12 -0.55 8.46 7.97 1py2D1 ARG 83 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1py2D1 ARG 83 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 1py2D1 ARG 83 HB3 0.00 0.02 -0.01 -0.04 1.80 1.77 1py2D1 ARG 83 HG2 0.00 -0.01 0.07 -0.04 1.67 1.70 1py2D1 ARG 83 HG3 0.00 0.03 0.02 -0.04 1.67 1.69 1py2D1 ARG 83 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.06 1py2D1 ARG 83 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1py2D1 ASP 84 H 0.00 0.18 -0.24 -0.55 8.40 7.80 1py2D1 ASP 84 HA 0.00 0.10 0.53 -0.75 4.63 4.51 1py2D1 ASP 84 HB2 0.01 0.14 0.04 -0.04 2.71 2.85 1py2D1 ASP 84 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1py2D1 LEU 85 H 0.00 0.34 -0.17 -0.55 8.37 8.00 1py2D1 LEU 85 HA -0.01 0.07 0.53 -0.75 4.35 4.19 1py2D1 LEU 85 HB2 0.00 0.24 0.13 -0.04 1.64 1.96 1py2D1 LEU 85 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 1py2D1 LEU 85 HG -0.02 -0.08 0.05 -0.04 1.64 1.54 1py2D1 LEU 85 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1py2D1 LEU 85 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 1py2D1 ILE 86 H -0.01 0.50 -0.08 -0.55 8.25 8.11 1py2D1 ILE 86 HA -0.02 0.05 0.53 -0.75 4.18 3.99 1py2D1 ILE 86 HB -0.00 0.10 0.14 -0.04 1.89 2.09 1py2D1 ILE 86 HG12 0.00 0.27 0.13 -0.04 1.49 1.84 1py2D1 ILE 86 HG13 0.01 -0.05 0.00 -0.04 1.21 1.13 1py2D1 ILE 86 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1py2D1 ILE 86 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1py2D1 SER 87 H -0.01 0.30 -0.29 -0.55 8.46 7.91 1py2D1 SER 87 HA -0.01 0.03 0.46 -0.75 4.49 4.22 1py2D1 SER 87 HB2 -0.00 0.13 0.16 -0.04 3.95 4.20 1py2D1 SER 87 HB3 -0.00 0.12 0.12 -0.04 3.93 4.13 1py2D1 ASN 88 H -0.02 0.35 -0.34 -0.55 8.53 7.98 1py2D1 ASN 88 HA -0.02 0.04 0.53 -0.75 4.76 4.55 1py2D1 ASN 88 HB2 -0.03 0.13 0.19 -0.04 2.88 3.12 1py2D1 ASN 88 HB3 -0.08 -0.03 -0.00 -0.04 2.79 2.64 1py2D1 ASN 88 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.93 1py2D1 ASN 88 HD22 0.00 0.29 0.05 -0.04 7.74 8.04 1py2D1 ILE 89 H -0.06 0.39 -0.19 -0.55 8.25 7.85 1py2D1 ILE 89 HA -0.11 0.04 0.59 -0.75 4.18 3.95 1py2D1 ILE 89 HB -0.05 0.12 0.21 -0.04 1.89 2.13 1py2D1 ILE 89 HG12 -0.09 -0.05 0.04 -0.04 1.49 1.35 1py2D1 ILE 89 HG13 -0.09 0.06 0.07 -0.04 1.21 1.21 1py2D1 ILE 89 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1py2D1 ILE 89 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1py2D1 ASN 90 H -0.04 0.63 -0.07 -0.55 8.53 8.51 1py2D1 ASN 90 HA -0.04 -0.02 0.38 -0.75 4.76 4.32 1py2D1 ASN 90 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1py2D1 ASN 90 HB3 -0.02 0.10 0.19 -0.04 2.79 3.02 1py2D1 ASN 90 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1py2D1 ASN 90 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.74 1py2D1 VAL 91 H -0.02 0.46 -0.23 -0.55 8.24 7.90 1py2D1 VAL 91 HA -0.01 0.03 0.43 -0.75 4.13 3.83 1py2D1 VAL 91 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1py2D1 VAL 91 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 1py2D1 VAL 91 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 1py2D1 ILE 92 H -0.04 0.38 -0.24 -0.55 8.25 7.81 1py2D1 ILE 92 HA 0.00 0.02 0.46 -0.75 4.18 3.91 1py2D1 ILE 92 HB -0.06 0.14 0.23 -0.04 1.89 2.16 1py2D1 ILE 92 HG12 -0.05 0.24 0.16 -0.04 1.49 1.80 1py2D1 ILE 92 HG13 -0.13 -0.04 0.04 -0.04 1.21 1.04 1py2D1 ILE 92 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1py2D1 ILE 92 HD13 0.08 -0.03 0.03 -0.04 0.88 0.92 1py2D1 VAL 93 H -0.04 0.66 -0.02 -0.55 8.24 8.28 1py2D1 VAL 93 HA -0.03 -0.02 0.42 -0.75 4.13 3.75 1py2D1 VAL 93 HB -0.06 0.11 0.14 -0.04 2.12 2.26 1py2D1 VAL 93 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 1py2D1 VAL 93 HG23 -0.13 0.03 0.00 -0.04 0.95 0.81 1py2D1 LEU 94 H -0.02 0.61 -0.14 -0.55 8.37 8.27 1py2D1 LEU 94 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1py2D1 LEU 94 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 1py2D1 LEU 94 HB3 -0.00 -0.03 -0.00 -0.04 1.64 1.56 1py2D1 LEU 94 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 1py2D1 LEU 94 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1py2D1 LEU 94 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1py2D1 GLU 95 H -0.00 0.37 -0.39 -0.55 8.60 8.04 1py2D1 GLU 95 HA 0.00 0.03 0.59 -0.75 4.29 4.16 1py2D1 GLU 95 HB2 0.01 0.19 0.22 -0.04 2.09 2.46 1py2D1 GLU 95 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 1py2D1 GLU 95 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 1py2D1 GLU 95 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 1py2D1 LEU 96 H 0.01 0.38 -0.10 -0.55 8.37 8.12 1py2D1 LEU 96 HA 0.01 0.05 0.51 -0.75 4.35 4.17 1py2D1 LEU 96 HB2 0.03 0.08 0.19 -0.04 1.64 1.89 1py2D1 LEU 96 HB3 0.05 -0.08 0.03 -0.04 1.64 1.60 1py2D1 LEU 96 HG 0.02 0.11 0.02 -0.04 1.64 1.75 1py2D1 LEU 96 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 1py2D1 LEU 96 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1py2D1 LYS 97 H 0.00 0.57 0.05 -0.55 8.42 8.49 1py2D1 LYS 97 HA -0.01 0.01 0.41 -0.75 4.32 3.98 1py2D1 LYS 97 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 1py2D1 LYS 97 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1py2D1 LYS 97 HG2 -0.01 0.12 -0.05 -0.04 1.46 1.49 1py2D1 LYS 97 HG3 0.00 0.16 -0.14 -0.04 1.46 1.45 1py2D1 LYS 97 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1py2D1 LYS 97 HD3 0.00 -0.09 -0.12 -0.04 1.68 1.44 1py2D1 LYS 97 HE2 0.02 -0.10 0.00 -0.04 2.99 2.88 1py2D1 LYS 97 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1py2D1 GLY 98 H 0.00 0.16 -0.55 -0.55 8.43 7.50 1py2D1 GLY 98 HA2 0.00 0.06 0.12 -0.51 4.01 3.68 1py2D1 GLY 98 HA3 0.00 0.11 0.64 -0.51 4.01 4.26 1py2D1 GLU 100 HA 0.01 0.00 0.30 -0.75 4.29 3.84 1py2D1 GLU 100 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1py2D1 GLU 100 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1py2D1 GLU 100 HG2 0.01 0.00 0.25 -0.04 2.34 2.55 1py2D1 GLU 100 HG3 0.01 -0.01 0.27 -0.04 2.34 2.57 1py2D1 THR 101 H 0.01 0.29 -0.24 -0.55 8.28 7.79 1py2D1 THR 101 HA 0.03 0.08 0.80 -0.75 4.39 4.54 1py2D1 THR 101 HB 0.02 0.04 -0.05 -0.04 4.32 4.29 1py2D1 THR 101 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.17 1py2D1 THR 102 H 0.05 0.17 0.15 -0.55 8.28 8.11 1py2D1 THR 102 HA 0.07 0.19 0.90 -0.75 4.39 4.79 1py2D1 THR 102 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1py2D1 THR 102 HG23 0.02 0.03 -0.11 -0.04 1.22 1.13 1py2D1 PHE 103 H 0.15 0.27 0.07 -0.55 8.34 8.28 1py2D1 PHE 103 HA 0.00 0.14 0.91 -0.75 4.62 4.93 1py2D1 PHE 103 HB2 -0.00 0.02 -0.16 -0.04 3.15 2.97 1py2D1 PHE 103 HB3 0.00 0.03 0.08 -0.04 3.06 3.14 1py2D1 PHE 103 HD2 0.02 -0.00 -0.08 -0.04 7.28 7.18 1py2D1 PHE 103 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.36 1py2D1 PHE 103 HZ 0.17 -0.03 -0.03 -0.04 7.32 7.39 1py2D1 MET 104 H -0.36 0.19 0.05 -0.55 8.47 7.80 1py2D1 MET 104 HA -0.19 0.09 0.62 -0.75 4.52 4.29 1py2D1 MET 104 HB2 -0.15 0.01 0.06 -0.04 2.15 2.04 1py2D1 MET 104 HB3 -0.26 -0.02 0.15 -0.04 2.03 1.86 1py2D1 MET 104 HG2 -0.20 0.12 -0.41 -0.04 2.63 2.10 1py2D1 MET 104 HG3 -0.11 0.01 -0.01 -0.04 2.56 2.41 1py2D1 MET 104 HE3 -0.12 -0.00 -0.10 -0.04 2.10 1.85 1py2D1 CYS 105 H -0.19 0.23 0.15 -0.55 8.50 8.14 1py2D1 CYS 105 HA -0.24 -0.02 0.34 -0.75 4.58 3.91 1py2D1 CYS 105 HB2 0.10 -0.06 -0.04 -0.04 2.97 2.94 1py2D1 CYS 105 HB3 -0.13 0.04 0.05 -0.04 2.97 2.89 1py2D1 GLU 106 H -0.16 0.08 0.23 -0.55 8.60 8.21 1py2D1 GLU 106 HA -0.18 0.15 0.78 -0.75 4.29 4.30 1py2D1 GLU 106 HB2 -0.07 -0.06 0.18 -0.04 2.09 2.10 1py2D1 GLU 106 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 1py2D1 GLU 106 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1py2D1 GLU 106 HG3 -0.11 0.06 -0.03 -0.04 2.34 2.21 1py2D1 TYR 107 H 0.03 0.18 0.16 -0.55 8.29 8.10 1py2D1 TYR 107 HA 0.06 0.19 0.96 -0.75 4.56 5.02 1py2D1 TYR 107 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.98 1py2D1 TYR 107 HB3 0.09 0.13 0.03 -0.04 2.98 3.19 1py2D1 TYR 107 HD2 0.00 0.06 -0.18 -0.04 7.15 6.99 1py2D1 TYR 107 HE2 0.04 0.04 -0.10 -0.04 6.85 6.78 1py2D1 ALA 108 H 0.22 0.72 0.13 -0.55 8.40 8.92 1py2D1 ALA 108 HA 0.08 0.01 0.53 -0.75 4.34 4.20 1py2D1 ALA 108 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 1py2D1 ASP 109 H 0.06 0.08 0.15 -0.55 8.40 8.14 1py2D1 ASP 109 HA 0.08 0.10 0.37 -0.75 4.63 4.43 1py2D1 ASP 109 HB2 0.04 -0.04 0.16 -0.04 2.71 2.83 1py2D1 ASP 109 HB3 0.04 0.01 -0.04 -0.04 2.70 2.68 1py2D1 GLU 110 H 0.06 0.00 -0.12 -0.55 8.60 7.99 1py2D1 GLU 110 HA 0.04 0.09 0.66 -0.75 4.29 4.32 1py2D1 GLU 110 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1py2D1 GLU 110 HB3 0.03 0.11 -0.06 -0.04 1.99 2.03 1py2D1 GLU 110 HG2 0.03 -0.04 -0.08 -0.04 2.34 2.20 1py2D1 GLU 110 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1py2D1 THR 111 H 0.01 0.11 0.17 -0.55 8.28 8.03 1py2D1 THR 111 HA 0.06 0.17 0.83 -0.75 4.39 4.69 1py2D1 THR 111 HB -0.13 0.07 -0.03 -0.04 4.32 4.19 1py2D1 THR 111 HG23 -0.14 0.01 -0.09 -0.04 1.22 0.95 1py2D1 ALA 112 H 0.11 0.61 0.28 -0.55 8.40 8.85 1py2D1 ALA 112 HA 0.08 0.18 0.91 -0.75 4.34 4.76 1py2D1 ALA 112 HB3 0.14 -0.02 -0.06 -0.04 1.41 1.42 1py2D1 THR 113 H 0.11 0.04 0.17 -0.55 8.28 8.06 1py2D1 THR 113 HA 0.21 0.46 0.78 -0.75 4.39 5.08 1py2D1 THR 113 HB 0.13 -0.01 0.25 -0.04 4.32 4.65 1py2D1 THR 113 HG23 0.07 0.10 0.09 -0.04 1.22 1.45 1py2D1 ILE 114 H 0.24 0.34 0.18 -0.55 8.25 8.46 1py2D1 ILE 114 HA -0.07 0.09 0.36 -0.75 4.18 3.81 1py2D1 ILE 114 HB 0.31 0.15 0.12 -0.04 1.89 2.43 1py2D1 ILE 114 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.37 1py2D1 ILE 114 HG13 -0.17 -0.06 0.08 -0.04 1.21 1.02 1py2D1 ILE 114 HG23 0.12 0.01 -0.03 -0.04 0.93 0.99 1py2D1 ILE 114 HD13 0.08 0.02 -0.00 -0.04 0.88 0.94 1py2D1 VAL 115 H 0.10 0.11 -0.17 -0.55 8.24 7.73 1py2D1 VAL 115 HA 0.05 0.12 0.41 -0.75 4.13 3.95 1py2D1 VAL 115 HB 0.06 -0.05 0.04 -0.04 2.12 2.13 1py2D1 VAL 115 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1py2D1 VAL 115 HG23 0.05 0.02 0.00 -0.04 0.95 0.99 1py2D1 GLU 116 H 0.09 0.07 -0.19 -0.55 8.60 8.03 1py2D1 GLU 116 HA 0.04 0.07 0.44 -0.75 4.29 4.09 1py2D1 GLU 116 HB2 0.10 -0.03 0.12 -0.04 2.09 2.24 1py2D1 GLU 116 HB3 0.07 0.06 -0.05 -0.04 1.99 2.03 1py2D1 GLU 116 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1py2D1 GLU 116 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1py2D1 PHE 117 H 0.21 0.49 -0.27 -0.55 8.34 8.22 1py2D1 PHE 117 HA 0.05 0.05 0.38 -0.75 4.62 4.36 1py2D1 PHE 117 HB2 0.00 0.04 -0.07 -0.04 3.15 3.09 1py2D1 PHE 117 HB3 -0.26 0.05 0.11 -0.04 3.06 2.92 1py2D1 PHE 117 HD2 -0.05 0.05 -0.09 -0.04 7.28 7.14 1py2D1 PHE 117 HE2 0.14 0.04 -0.02 -0.04 7.38 7.50 1py2D1 PHE 117 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 1py2D1 LEU 118 H 0.12 0.64 -0.06 -0.55 8.37 8.53 1py2D1 LEU 118 HA -0.04 0.03 0.42 -0.75 4.35 4.01 1py2D1 LEU 118 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 1py2D1 LEU 118 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 1py2D1 LEU 118 HG 0.13 0.01 0.06 -0.04 1.64 1.79 1py2D1 LEU 118 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1py2D1 LEU 118 HD23 0.03 0.03 0.06 -0.04 0.89 0.97 1py2D1 ASN 119 H 0.01 0.45 -0.27 -0.55 8.53 8.17 1py2D1 ASN 119 HA 0.00 0.02 0.44 -0.75 4.76 4.47 1py2D1 ASN 119 HB2 0.00 0.14 0.18 -0.04 2.88 3.16 1py2D1 ASN 119 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1py2D1 ASN 119 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 1py2D1 ASN 119 HD22 0.02 0.48 0.06 -0.04 7.74 8.26 1py2D1 ARG 120 H -0.12 0.48 -0.20 -0.55 8.46 8.08 1py2D1 ARG 120 HA -0.15 0.05 0.56 -0.75 4.34 4.05 1py2D1 ARG 120 HB2 -0.20 0.16 0.15 -0.04 1.90 1.96 1py2D1 ARG 120 HB3 -0.61 0.06 0.02 -0.04 1.80 1.22 1py2D1 ARG 120 HG2 -0.37 -0.05 0.03 -0.04 1.67 1.24 1py2D1 ARG 120 HG3 -0.18 -0.02 0.05 -0.04 1.67 1.48 1py2D1 ARG 120 HD2 -0.28 0.02 -0.00 -0.04 3.22 2.91 1py2D1 ARG 120 HD3 -0.25 0.01 -0.03 -0.04 3.22 2.91 1py2D1 TRP 121 H -0.09 0.36 -0.27 -0.55 7.97 7.42 1py2D1 TRP 121 HA -0.03 0.07 0.63 -0.75 4.62 4.53 1py2D1 TRP 121 HB2 -0.30 0.12 0.12 -0.04 3.23 3.12 1py2D1 TRP 121 HB3 -0.15 -0.04 0.04 -0.04 3.23 3.04 1py2D1 TRP 121 HD1 -1.46 0.20 -0.02 -0.04 7.22 5.90 1py2D1 TRP 121 HE1 -0.36 0.08 -0.05 -0.04 10.20 9.83 1py2D1 TRP 121 HE3 -0.36 -0.04 0.02 -0.04 7.59 7.18 1py2D1 TRP 121 HZ2 -0.00 0.01 -0.25 -0.04 7.44 7.15 1py2D1 TRP 121 HZ3 -1.18 -0.02 -0.11 -0.04 7.13 5.78 1py2D1 TRP 121 HH2 -0.22 0.21 0.06 -0.04 7.19 7.20 1py2D1 ILE 122 H 0.07 0.44 -0.13 -0.55 8.25 8.09 1py2D1 ILE 122 HA 0.10 0.05 0.66 -0.75 4.18 4.24 1py2D1 ILE 122 HB 0.03 0.08 0.19 -0.04 1.89 2.15 1py2D1 ILE 122 HG12 0.04 0.01 0.03 -0.04 1.49 1.52 1py2D1 ILE 122 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.21 1py2D1 ILE 122 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1py2D1 ILE 122 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1py2D1 THR 123 H 0.02 0.53 -0.11 -0.55 8.28 8.17 1py2D1 THR 123 HA 0.00 0.02 0.40 -0.75 4.39 4.06 1py2D1 THR 123 HB -0.03 0.11 0.10 -0.04 4.32 4.45 1py2D1 THR 123 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.14 1py2D1 PHE 124 H 0.15 0.28 -0.43 -0.55 8.34 7.79 1py2D1 PHE 124 HA -0.03 0.09 0.46 -0.75 4.62 4.39 1py2D1 PHE 124 HB2 -0.15 0.07 0.09 -0.04 3.15 3.12 1py2D1 PHE 124 HB3 0.17 0.07 0.14 -0.04 3.06 3.40 1py2D1 PHE 124 HD2 0.14 0.09 -0.18 -0.04 7.28 7.29 1py2D1 PHE 124 HE2 0.14 -0.04 -0.22 -0.04 7.38 7.23 1py2D1 PHE 124 HZ 0.11 -0.01 -0.17 -0.04 7.32 7.21 1py2D1 CYS 125 H 0.23 0.43 -0.23 -0.55 8.50 8.37 1py2D1 CYS 125 HA -0.10 -0.01 0.37 -0.75 4.58 4.09 1py2D1 CYS 125 HB2 0.09 0.14 0.21 -0.04 2.97 3.37 1py2D1 CYS 125 HB3 0.05 -0.02 0.04 -0.04 2.97 3.01 1py2D1 GLN 126 H -0.01 0.50 -0.22 -0.55 8.47 8.20 1py2D1 GLN 126 HA -0.03 0.03 0.44 -0.75 4.36 4.04 1py2D1 GLN 126 HB2 -0.01 0.10 0.06 -0.04 2.15 2.27 1py2D1 GLN 126 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 1py2D1 GLN 126 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1py2D1 GLN 126 HG3 0.01 0.06 0.01 -0.04 2.39 2.42 1py2D1 GLN 126 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1py2D1 GLN 126 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 1py2D1 SER 127 H -0.13 0.32 -0.56 -0.55 8.46 7.56 1py2D1 SER 127 HA -0.07 0.09 0.68 -0.75 4.49 4.44 1py2D1 SER 127 HB2 -0.07 0.11 0.12 -0.04 3.95 4.07 1py2D1 SER 127 HB3 -0.18 0.14 0.13 -0.04 3.93 3.98 1py2D1 ILE 128 H -0.27 0.35 -0.06 -0.55 8.25 7.72 1py2D1 ILE 128 HA -0.15 0.10 0.60 -0.75 4.18 3.97 1py2D1 ILE 128 HB -0.23 0.06 0.09 -0.04 1.89 1.77 1py2D1 ILE 128 HG12 -0.80 0.30 0.03 -0.04 1.49 0.98 1py2D1 ILE 128 HG13 -0.90 -0.06 -0.12 -0.04 1.21 0.09 1py2D1 ILE 128 HG23 -0.10 -0.02 -0.06 -0.04 0.93 0.71 1py2D1 ILE 128 HD13 -0.31 -0.04 -0.23 -0.04 0.88 0.26 1py2D1 ILE 129 H -0.09 0.44 -0.03 -0.55 8.25 8.01 1py2D1 ILE 129 HA -0.04 0.03 0.44 -0.75 4.18 3.85 1py2D1 ILE 129 HB -0.04 0.05 0.06 -0.04 1.89 1.91 1py2D1 ILE 129 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 1py2D1 ILE 129 HG13 -0.04 -0.03 0.06 -0.04 1.21 1.15 1py2D1 ILE 129 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1py2D1 ILE 129 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1py2D1 SER 130 H -0.06 0.14 -0.57 -0.55 8.46 7.42 1py2D1 SER 130 HA -0.03 0.03 0.34 -0.75 4.49 4.08 1py2D1 SER 130 HB2 -0.04 0.29 0.17 -0.04 3.95 4.33 1py2D1 SER 130 HB3 -0.04 0.06 -0.01 -0.04 3.93 3.90 1py2D1 THR 131 H -0.05 0.20 -0.47 -0.55 8.28 7.41 1py2D1 THR 131 HA -0.03 0.07 0.57 -0.75 4.39 4.25 1py2D1 THR 131 HB -0.03 -0.09 0.01 -0.04 4.32 4.16 1py2D1 THR 131 HG23 -0.04 0.03 0.04 -0.04 1.22 1.22 1py2D1 LEU 132 H -0.04 0.34 -0.06 -0.55 8.37 8.06 1py2D1 LEU 132 HA -0.02 0.10 0.35 -0.75 4.35 4.03 1py2D1 LEU 132 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.61 1py2D1 LEU 132 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 1py2D1 LEU 132 HG -0.03 0.18 0.12 -0.04 1.64 1.87 1py2D1 LEU 132 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1py2D1 LEU 132 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73