============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 24 1.040 -5.161 -7.442 3.446 -99.200 -91.000 TRP6 24 1.020 -6.666 -7.103 1.676 -99.200 -91.000 HIS 29 0.900 -0.528 -8.175 -4.539 -99.200 -91.000 HIS 47 0.900 -10.353 1.493 -2.404 -99.200 -91.000 TYR 61 0.840 8.085 1.477 7.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v86A1 GLY 1 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 1v86A1 GLY 1 HA3 -0.00 -0.14 0.21 -0.51 4.01 3.58 1v86A1 SER 2 H -0.00 0.01 0.05 -0.55 8.46 7.97 1v86A1 SER 2 HA -0.00 -0.05 0.41 -0.75 4.49 4.10 1v86A1 SER 2 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.82 1v86A1 SER 2 HB3 -0.00 0.27 -0.10 -0.04 3.93 4.06 1v86A1 SER 3 H -0.00 0.24 0.19 -0.55 8.46 8.35 1v86A1 SER 3 HA -0.00 0.15 0.52 -0.75 4.49 4.40 1v86A1 SER 3 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1v86A1 SER 3 HB3 -0.00 0.17 -0.25 -0.04 3.93 3.82 1v86A1 GLY 4 H -0.00 0.26 0.17 -0.55 8.43 8.31 1v86A1 GLY 4 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 1v86A1 GLY 4 HA3 -0.00 0.12 0.53 -0.51 4.01 4.15 1v86A1 SER 5 H -0.00 0.33 0.24 -0.55 8.46 8.48 1v86A1 SER 5 HA 0.00 0.13 0.53 -0.75 4.49 4.40 1v86A1 SER 5 HB2 -0.00 -0.05 -0.32 -0.04 3.95 3.54 1v86A1 SER 5 HB3 -0.00 -0.00 -0.08 -0.04 3.93 3.81 1v86A1 SER 6 H 0.00 0.32 0.21 -0.55 8.46 8.44 1v86A1 SER 6 HA -0.00 0.07 0.46 -0.75 4.49 4.27 1v86A1 SER 6 HB2 0.00 -0.04 -0.40 -0.04 3.95 3.47 1v86A1 SER 6 HB3 0.00 0.01 -0.11 -0.04 3.93 3.78 1v86A1 GLY 7 H -0.00 0.31 0.21 -0.55 8.43 8.40 1v86A1 GLY 7 HA2 0.00 0.13 0.66 -0.51 4.01 4.29 1v86A1 GLY 7 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1v86A1 ASP 8 H 0.00 0.19 -0.01 -0.55 8.40 8.03 1v86A1 ASP 8 HA 0.00 0.07 0.50 -0.75 4.63 4.45 1v86A1 ASP 8 HB2 0.00 0.00 0.03 -0.04 2.71 2.70 1v86A1 ASP 8 HB3 0.00 0.13 0.09 -0.04 2.70 2.88 1v86A1 ALA 9 H 0.00 0.30 0.12 -0.55 8.40 8.27 1v86A1 ALA 9 HA 0.00 0.07 0.50 -0.75 4.34 4.15 1v86A1 ALA 9 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.28 1v86A1 GLY 10 H 0.00 0.16 -0.01 -0.55 8.43 8.03 1v86A1 GLY 10 HA2 0.00 0.13 0.56 -0.51 4.01 4.19 1v86A1 GLY 10 HA3 0.00 -0.00 0.38 -0.51 4.01 3.88 1v86A1 GLY 11 H 0.00 0.26 0.14 -0.55 8.43 8.28 1v86A1 GLY 11 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1v86A1 GLY 11 HA3 0.00 0.13 0.52 -0.51 4.01 4.14 1v86A1 GLY 12 H 0.00 0.14 0.14 -0.55 8.43 8.16 1v86A1 GLY 12 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1v86A1 GLY 12 HA3 0.00 0.00 0.49 -0.51 4.01 4.00 1v86A1 VAL 13 H 0.00 0.06 0.14 -0.55 8.24 7.89 1v86A1 VAL 13 HA 0.00 -0.09 0.37 -0.75 4.13 3.65 1v86A1 VAL 13 HB 0.00 0.24 -0.11 -0.04 2.12 2.21 1v86A1 VAL 13 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 1v86A1 VAL 13 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 1v86A1 GLY 14 H 0.00 0.02 0.02 -0.55 8.43 7.93 1v86A1 GLY 14 HA2 0.00 0.18 0.53 -0.51 4.01 4.21 1v86A1 GLY 14 HA3 0.00 -0.04 0.35 -0.51 4.01 3.81 1v86A1 LYS 15 H 0.00 0.14 0.09 -0.55 8.42 8.10 1v86A1 LYS 15 HA 0.00 0.20 0.90 -0.75 4.32 4.67 1v86A1 LYS 15 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 1v86A1 LYS 15 HB3 0.00 0.09 0.02 -0.04 1.79 1.86 1v86A1 LYS 15 HG2 0.00 0.15 -0.60 -0.04 1.46 0.97 1v86A1 LYS 15 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.28 1v86A1 LYS 15 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1v86A1 LYS 15 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1v86A1 LYS 15 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1v86A1 LYS 15 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1v86A1 GLU 16 H -0.00 0.16 0.03 -0.55 8.60 8.25 1v86A1 GLU 16 HA -0.00 0.06 0.51 -0.75 4.29 4.11 1v86A1 GLU 16 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.08 1v86A1 GLU 16 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 1v86A1 GLU 16 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1v86A1 GLU 16 HG3 -0.00 0.31 -0.25 -0.04 2.34 2.36 1v86A1 LEU 17 H -0.00 0.06 0.03 -0.55 8.37 7.91 1v86A1 LEU 17 HA -0.00 -0.08 0.07 -0.75 4.35 3.58 1v86A1 LEU 17 HB2 -0.00 -0.00 -0.25 -0.04 1.64 1.34 1v86A1 LEU 17 HB3 -0.01 -0.03 -0.70 -0.04 1.64 0.86 1v86A1 LEU 17 HG -0.00 0.17 -0.16 -0.04 1.64 1.60 1v86A1 LEU 17 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 1v86A1 LEU 17 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1v86A1 VAL 18 H -0.01 0.85 0.32 -0.55 8.24 8.85 1v86A1 VAL 18 HA -0.01 0.14 0.77 -0.75 4.13 4.28 1v86A1 VAL 18 HB -0.01 -0.02 -0.00 -0.04 2.12 2.05 1v86A1 VAL 18 HG13 -0.02 -0.05 -0.05 -0.04 0.97 0.81 1v86A1 VAL 18 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 1v86A1 ASP 19 H -0.01 0.09 0.17 -0.55 8.40 8.10 1v86A1 ASP 19 HA -0.01 0.23 0.59 -0.75 4.63 4.68 1v86A1 ASP 19 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 1v86A1 ASP 19 HB3 -0.01 0.03 -0.10 -0.04 2.70 2.58 1v86A1 LEU 20 H -0.01 0.57 0.39 -0.55 8.37 8.77 1v86A1 LEU 20 HA -0.06 0.11 0.92 -0.75 4.35 4.56 1v86A1 LEU 20 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 1v86A1 LEU 20 HB3 -0.07 0.11 0.01 -0.04 1.64 1.64 1v86A1 LEU 20 HG -0.04 0.02 -0.54 -0.04 1.64 1.04 1v86A1 LEU 20 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 1v86A1 LEU 20 HD23 -0.11 0.01 0.04 -0.04 0.89 0.79 1v86A1 LYS 21 H -0.06 0.42 0.10 -0.55 8.42 8.32 1v86A1 LYS 21 HA 0.00 0.21 0.85 -0.75 4.32 4.63 1v86A1 LYS 21 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.82 1v86A1 LYS 21 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.67 1v86A1 LYS 21 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.25 1v86A1 LYS 21 HG3 -0.00 0.02 -0.25 -0.04 1.46 1.19 1v86A1 LYS 21 HD2 -0.01 -0.00 -0.15 -0.04 1.69 1.49 1v86A1 LYS 21 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.53 1v86A1 LYS 21 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1v86A1 LYS 21 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.84 1v86A1 ILE 22 H 0.05 0.43 0.21 -0.55 8.25 8.39 1v86A1 ILE 22 HA 0.04 0.16 0.67 -0.75 4.18 4.30 1v86A1 ILE 22 HB 0.20 -0.15 0.24 -0.04 1.89 2.14 1v86A1 ILE 22 HG12 0.07 0.24 0.10 -0.04 1.49 1.86 1v86A1 ILE 22 HG13 0.10 -0.02 -0.00 -0.04 1.21 1.25 1v86A1 ILE 22 HG23 0.14 0.01 -0.06 -0.04 0.93 0.97 1v86A1 ILE 22 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 1v86A1 ILE 23 H 0.04 0.64 0.39 -0.55 8.25 8.77 1v86A1 ILE 23 HA 0.06 0.29 0.73 -0.75 4.18 4.51 1v86A1 ILE 23 HB 0.06 0.05 0.01 -0.04 1.89 1.97 1v86A1 ILE 23 HG12 0.02 -0.03 0.05 -0.04 1.49 1.48 1v86A1 ILE 23 HG13 0.03 -0.05 -0.04 -0.04 1.21 1.11 1v86A1 ILE 23 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 1v86A1 ILE 23 HD13 0.01 -0.03 -0.28 -0.04 0.88 0.54 1v86A1 TRP 24 H 0.15 0.17 0.18 -0.55 7.97 7.93 1v86A1 TRP 24 HA 0.01 0.16 0.64 -0.75 4.62 4.67 1v86A1 TRP 24 HB2 0.03 0.11 -0.27 -0.04 3.23 3.06 1v86A1 TRP 24 HB3 0.03 -0.02 -0.02 -0.04 3.23 3.18 1v86A1 TRP 24 HD1 0.02 0.15 -0.18 -0.04 7.22 7.17 1v86A1 TRP 24 HE1 0.02 -0.09 -0.95 -0.04 10.20 9.13 1v86A1 TRP 24 HE3 0.07 -0.03 -0.07 -0.04 7.59 7.52 1v86A1 TRP 24 HZ2 0.02 -0.17 -0.23 -0.04 7.44 7.03 1v86A1 TRP 24 HZ3 0.04 0.25 0.12 -0.04 7.13 7.50 1v86A1 TRP 24 HH2 0.03 0.03 -0.13 -0.04 7.19 7.08 1v86A1 ASN 25 H 0.22 0.28 0.11 -0.55 8.53 8.59 1v86A1 ASN 25 HA -0.02 0.05 0.44 -0.75 4.76 4.48 1v86A1 ASN 25 HB2 -0.54 0.05 -0.43 -0.04 2.88 1.93 1v86A1 ASN 25 HB3 -0.21 -0.00 0.20 -0.04 2.79 2.74 1v86A1 ASN 25 HD21 -0.72 -0.00 -0.13 -0.04 7.03 6.14 1v86A1 ASN 25 HD22 -0.22 0.00 0.05 -0.04 7.74 7.52 1v86A1 LYS 26 H -0.09 0.59 0.28 -0.55 8.42 8.64 1v86A1 LYS 26 HA -0.02 0.03 0.28 -0.75 4.32 3.86 1v86A1 LYS 26 HB2 -0.04 -0.04 0.21 -0.04 1.87 1.96 1v86A1 LYS 26 HB3 -0.03 0.15 0.23 -0.04 1.79 2.10 1v86A1 LYS 26 HG2 -0.08 -0.08 -0.60 -0.04 1.46 0.66 1v86A1 LYS 26 HG3 -0.09 0.03 -0.12 -0.04 1.46 1.25 1v86A1 LYS 26 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1v86A1 LYS 26 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.60 1v86A1 LYS 26 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1v86A1 LYS 26 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1v86A1 THR 27 H -0.03 0.14 0.20 -0.55 8.28 8.04 1v86A1 THR 27 HA -0.14 0.20 0.97 -0.75 4.39 4.67 1v86A1 THR 27 HB -0.43 -0.00 0.03 -0.04 4.32 3.88 1v86A1 THR 27 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.00 1v86A1 LYS 28 H -0.30 0.21 0.07 -0.55 8.42 7.85 1v86A1 LYS 28 HA -0.10 0.19 0.73 -0.75 4.32 4.38 1v86A1 LYS 28 HB2 -0.07 0.00 0.07 -0.04 1.87 1.83 1v86A1 LYS 28 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.63 1v86A1 LYS 28 HG2 -0.03 -0.01 -0.15 -0.04 1.46 1.23 1v86A1 LYS 28 HG3 -0.05 0.07 -0.87 -0.04 1.46 0.56 1v86A1 LYS 28 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 1v86A1 LYS 28 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1v86A1 LYS 28 HE2 -0.04 0.01 -0.37 -0.04 2.99 2.55 1v86A1 LYS 28 HE3 -0.03 0.01 -0.11 -0.04 2.99 2.83 1v86A1 HIS 29 H -0.03 0.26 0.10 -0.55 8.41 8.19 1v86A1 HIS 29 HA 0.02 0.19 0.99 -0.75 4.63 5.07 1v86A1 HIS 29 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 1v86A1 HIS 29 HB3 0.03 0.07 -0.03 -0.04 3.20 3.22 1v86A1 HIS 29 HD2 0.13 0.04 -0.08 -0.04 6.97 7.01 1v86A1 HIS 29 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1v86A1 ASP 30 H 0.09 0.19 0.12 -0.55 8.40 8.25 1v86A1 ASP 30 HA 0.03 0.23 0.67 -0.75 4.63 4.81 1v86A1 ASP 30 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 1v86A1 ASP 30 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1v86A1 VAL 31 H 0.02 0.54 0.38 -0.55 8.24 8.63 1v86A1 VAL 31 HA 0.01 0.17 0.94 -0.75 4.13 4.49 1v86A1 VAL 31 HB 0.00 0.01 -0.07 -0.04 2.12 2.02 1v86A1 VAL 31 HG13 0.03 0.04 -0.23 -0.04 0.97 0.77 1v86A1 VAL 31 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 1v86A1 LYS 32 H -0.00 0.20 0.08 -0.55 8.42 8.15 1v86A1 LYS 32 HA -0.01 0.34 0.79 -0.75 4.32 4.69 1v86A1 LYS 32 HB2 -0.00 0.03 -0.22 -0.04 1.87 1.64 1v86A1 LYS 32 HB3 -0.00 0.00 -0.11 -0.04 1.79 1.64 1v86A1 LYS 32 HG2 -0.00 0.01 0.18 -0.04 1.46 1.61 1v86A1 LYS 32 HG3 -0.00 -0.07 -0.08 -0.04 1.46 1.26 1v86A1 LYS 32 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1v86A1 LYS 32 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1v86A1 LYS 32 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 1v86A1 LYS 32 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1v86A1 VAL 33 H -0.01 0.66 0.21 -0.55 8.24 8.55 1v86A1 VAL 33 HA -0.01 0.21 0.92 -0.75 4.13 4.51 1v86A1 VAL 33 HB -0.01 0.00 0.05 -0.04 2.12 2.12 1v86A1 VAL 33 HG13 -0.01 0.03 -0.43 -0.04 0.97 0.52 1v86A1 VAL 33 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1v86A1 PRO 34 HA -0.00 0.10 0.59 -0.51 4.44 4.61 1v86A1 PRO 34 HB2 -0.00 -0.15 0.02 -0.04 2.28 2.12 1v86A1 PRO 34 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1v86A1 PRO 34 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1v86A1 PRO 34 HG3 -0.00 0.12 0.07 -0.04 2.03 2.17 1v86A1 PRO 34 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1v86A1 PRO 34 HD3 -0.01 0.24 0.23 -0.04 3.65 4.07 1v86A1 LEU 35 H -0.00 0.25 0.17 -0.55 8.37 8.24 1v86A1 LEU 35 HA -0.00 0.16 0.47 -0.75 4.35 4.22 1v86A1 LEU 35 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 1v86A1 LEU 35 HB3 0.00 0.03 0.01 -0.04 1.64 1.65 1v86A1 LEU 35 HG 0.01 -0.19 0.07 -0.04 1.64 1.48 1v86A1 LEU 35 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.75 1v86A1 LEU 35 HD23 0.01 0.05 0.01 -0.04 0.89 0.92 1v86A1 ASP 36 H -0.00 0.03 -0.37 -0.55 8.40 7.51 1v86A1 ASP 36 HA 0.00 0.11 0.38 -0.75 4.63 4.36 1v86A1 ASP 36 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.65 1v86A1 ASP 36 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.64 1v86A1 SER 37 H -0.00 0.30 -0.73 -0.55 8.46 7.48 1v86A1 SER 37 HA -0.00 0.03 0.43 -0.75 4.49 4.19 1v86A1 SER 37 HB2 -0.01 0.27 0.09 -0.04 3.95 4.26 1v86A1 SER 37 HB3 -0.00 -0.03 -0.13 -0.04 3.93 3.73 1v86A1 THR 38 H -0.00 0.13 0.22 -0.55 8.28 8.08 1v86A1 THR 38 HA 0.00 0.07 0.49 -0.75 4.39 4.19 1v86A1 THR 38 HB 0.00 0.16 0.05 -0.04 4.32 4.49 1v86A1 THR 38 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1v86A1 GLY 39 H 0.00 0.46 0.13 -0.55 8.43 8.48 1v86A1 GLY 39 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 1v86A1 GLY 39 HA3 0.01 0.47 0.38 -0.51 4.01 4.36 1v86A1 SER 40 H -0.00 0.03 -0.63 -0.55 8.46 7.31 1v86A1 SER 40 HA -0.01 0.15 0.56 -0.75 4.49 4.44 1v86A1 SER 40 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 1v86A1 SER 40 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1v86A1 GLU 41 H -0.00 0.26 -0.06 -0.55 8.60 8.26 1v86A1 GLU 41 HA 0.00 0.04 0.38 -0.75 4.29 3.96 1v86A1 GLU 41 HB2 -0.00 0.09 0.16 -0.04 2.09 2.29 1v86A1 GLU 41 HB3 -0.00 0.03 -0.07 -0.04 1.99 1.90 1v86A1 GLU 41 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1v86A1 GLU 41 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.34 1v86A1 LEU 42 H -0.01 0.38 -0.39 -0.55 8.37 7.80 1v86A1 LEU 42 HA -0.01 0.02 0.22 -0.75 4.35 3.83 1v86A1 LEU 42 HB2 -0.01 0.27 0.00 -0.04 1.64 1.87 1v86A1 LEU 42 HB3 -0.02 0.02 -0.11 -0.04 1.64 1.49 1v86A1 LEU 42 HG -0.01 -0.04 -0.11 -0.04 1.64 1.44 1v86A1 LEU 42 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1v86A1 LEU 42 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1v86A1 LYS 43 H -0.01 0.33 -0.40 -0.55 8.42 7.78 1v86A1 LYS 43 HA -0.03 0.03 0.36 -0.75 4.32 3.92 1v86A1 LYS 43 HB2 -0.02 0.26 0.18 -0.04 1.87 2.26 1v86A1 LYS 43 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.70 1v86A1 LYS 43 HG2 -0.03 0.01 0.05 -0.04 1.46 1.44 1v86A1 LYS 43 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.40 1v86A1 LYS 43 HD2 -0.02 -0.12 0.03 -0.04 1.69 1.53 1v86A1 LYS 43 HD3 -0.02 0.10 0.17 -0.04 1.68 1.90 1v86A1 LYS 43 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1v86A1 LYS 43 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.96 1v86A1 GLN 44 H 0.01 0.27 -0.05 -0.55 8.47 8.15 1v86A1 GLN 44 HA 0.16 0.03 0.44 -0.75 4.36 4.23 1v86A1 GLN 44 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1v86A1 GLN 44 HB3 0.07 -0.00 0.08 -0.04 2.02 2.12 1v86A1 GLN 44 HG2 0.01 -0.07 0.02 -0.04 2.40 2.33 1v86A1 GLN 44 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 1v86A1 GLN 44 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1v86A1 GLN 44 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1v86A1 LYS 45 H 0.00 0.46 -0.51 -0.55 8.42 7.81 1v86A1 LYS 45 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1v86A1 LYS 45 HB2 -0.01 -0.02 -0.22 -0.04 1.87 1.58 1v86A1 LYS 45 HB3 -0.01 0.01 -0.09 -0.04 1.79 1.65 1v86A1 LYS 45 HG2 -0.01 -0.07 -0.12 -0.04 1.46 1.22 1v86A1 LYS 45 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1v86A1 LYS 45 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 1v86A1 LYS 45 HD3 -0.00 0.01 -0.22 -0.04 1.68 1.43 1v86A1 LYS 45 HE2 -0.00 -0.09 -0.10 -0.04 2.99 2.76 1v86A1 LYS 45 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1v86A1 ILE 46 H -0.01 0.63 -0.02 -0.55 8.25 8.29 1v86A1 ILE 46 HA -0.03 0.11 0.67 -0.75 4.18 4.18 1v86A1 ILE 46 HB -0.08 0.05 0.09 -0.04 1.89 1.92 1v86A1 ILE 46 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.28 1v86A1 ILE 46 HG13 -0.03 -0.00 -0.11 -0.04 1.21 1.03 1v86A1 ILE 46 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1v86A1 ILE 46 HD13 -0.05 -0.04 -0.33 -0.04 0.88 0.42 1v86A1 HIS 47 H 0.05 0.90 0.19 -0.55 8.41 9.00 1v86A1 HIS 47 HA -0.11 -0.02 0.35 -0.75 4.63 4.10 1v86A1 HIS 47 HB2 -0.08 0.08 0.03 -0.04 3.26 3.25 1v86A1 HIS 47 HB3 -0.06 0.05 0.12 -0.04 3.20 3.26 1v86A1 HIS 47 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.81 1v86A1 HIS 47 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.59 1v86A1 SER 48 H -0.10 0.25 -0.68 -0.55 8.46 7.39 1v86A1 SER 48 HA -0.38 0.03 0.31 -0.75 4.49 3.70 1v86A1 SER 48 HB2 -0.07 0.19 0.08 -0.04 3.95 4.11 1v86A1 SER 48 HB3 -0.08 -0.04 -0.06 -0.04 3.93 3.71 1v86A1 ILE 49 H -0.08 0.38 -0.74 -0.55 8.25 7.26 1v86A1 ILE 49 HA -0.06 0.17 0.89 -0.75 4.18 4.43 1v86A1 ILE 49 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 1v86A1 ILE 49 HG12 -0.04 -0.02 -0.26 -0.04 1.49 1.13 1v86A1 ILE 49 HG13 -0.03 0.15 -0.03 -0.04 1.21 1.25 1v86A1 ILE 49 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.74 1v86A1 ILE 49 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.76 1v86A1 THR 50 H -0.00 0.77 0.23 -0.55 8.28 8.73 1v86A1 THR 50 HA 0.47 0.03 0.34 -0.75 4.39 4.48 1v86A1 THR 50 HB -0.97 -0.03 -0.04 -0.04 4.32 3.24 1v86A1 THR 50 HG23 -0.12 0.01 -0.04 -0.04 1.22 1.03 1v86A1 GLY 51 H -0.03 0.36 -0.34 -0.55 8.43 7.88 1v86A1 GLY 51 HA2 -0.02 0.12 0.25 -0.51 4.01 3.84 1v86A1 GLY 51 HA3 0.09 0.04 0.39 -0.51 4.01 4.03 1v86A1 LEU 52 H 0.02 -0.08 -0.64 -0.55 8.37 7.12 1v86A1 LEU 52 HA 0.12 0.12 0.70 -0.75 4.35 4.53 1v86A1 LEU 52 HB2 0.13 -0.03 0.02 -0.04 1.64 1.72 1v86A1 LEU 52 HB3 0.08 0.03 -0.12 -0.04 1.64 1.58 1v86A1 LEU 52 HG -0.17 0.15 -0.53 -0.04 1.64 1.05 1v86A1 LEU 52 HD13 -0.15 0.07 -0.02 -0.04 0.93 0.79 1v86A1 LEU 52 HD23 -1.03 -0.06 -0.14 -0.04 0.89 -0.38 1v86A1 PRO 53 HA -0.17 0.17 0.53 -0.51 4.44 4.46 1v86A1 PRO 53 HB2 -0.06 -0.20 -0.02 -0.04 2.28 1.96 1v86A1 PRO 53 HB3 -0.06 0.09 0.08 -0.04 2.02 2.09 1v86A1 PRO 53 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1v86A1 PRO 53 HG3 0.01 0.14 0.06 -0.04 2.03 2.20 1v86A1 PRO 53 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1v86A1 PRO 53 HD3 0.06 0.17 0.29 -0.04 3.65 4.12 1v86A1 PRO 54 HA -0.10 0.15 0.48 -0.51 4.44 4.47 1v86A1 PRO 54 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.18 1v86A1 PRO 54 HB3 -0.08 0.01 0.02 -0.04 2.02 1.93 1v86A1 PRO 54 HG2 -0.12 0.02 0.07 -0.04 2.03 1.97 1v86A1 PRO 54 HG3 -0.19 0.07 0.03 -0.04 2.03 1.90 1v86A1 PRO 54 HD2 -0.15 0.04 0.21 -0.04 3.68 3.74 1v86A1 PRO 54 HD3 -0.35 0.26 0.21 -0.04 3.65 3.73 1v86A1 ALA 55 H -0.07 0.14 -0.05 -0.55 8.40 7.87 1v86A1 ALA 55 HA -0.04 0.08 0.39 -0.75 4.34 4.02 1v86A1 ALA 55 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1v86A1 MET 56 H -0.05 0.07 -0.74 -0.55 8.47 7.20 1v86A1 MET 56 HA -0.02 0.20 0.78 -0.75 4.52 4.73 1v86A1 MET 56 HB2 -0.01 -0.05 -0.02 -0.04 2.15 2.03 1v86A1 MET 56 HB3 0.00 0.01 0.12 -0.04 2.03 2.12 1v86A1 MET 56 HG2 0.01 0.02 0.00 -0.04 2.63 2.62 1v86A1 MET 56 HG3 -0.00 -0.04 -0.14 -0.04 2.56 2.34 1v86A1 MET 56 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1v86A1 GLN 57 H -0.06 0.52 -0.45 -0.55 8.47 7.93 1v86A1 GLN 57 HA -0.14 0.19 0.96 -0.75 4.36 4.61 1v86A1 GLN 57 HB2 -0.10 0.09 0.21 -0.04 2.15 2.31 1v86A1 GLN 57 HB3 -0.12 -0.09 -0.02 -0.04 2.02 1.74 1v86A1 GLN 57 HG2 -0.34 0.05 0.02 -0.04 2.40 2.09 1v86A1 GLN 57 HG3 -0.20 0.29 -0.22 -0.04 2.39 2.22 1v86A1 GLN 57 HE21 -0.11 0.10 -0.34 -0.04 6.97 6.58 1v86A1 GLN 57 HE22 -0.09 -0.09 -0.08 -0.04 7.69 7.39 1v86A1 LYS 58 H -0.11 0.07 0.13 -0.55 8.42 7.96 1v86A1 LYS 58 HA -0.03 0.20 0.90 -0.75 4.32 4.63 1v86A1 LYS 58 HB2 -0.01 -0.06 -0.09 -0.04 1.87 1.66 1v86A1 LYS 58 HB3 -0.00 0.02 0.05 -0.04 1.79 1.81 1v86A1 LYS 58 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1v86A1 LYS 58 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1v86A1 LYS 58 HD2 -0.01 0.13 -0.20 -0.04 1.69 1.57 1v86A1 LYS 58 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 1v86A1 LYS 58 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1v86A1 LYS 58 HE3 0.00 0.03 -0.03 -0.04 2.99 2.94 1v86A1 VAL 59 H -0.03 0.19 0.00 -0.55 8.24 7.86 1v86A1 VAL 59 HA -0.01 0.24 0.77 -0.75 4.13 4.37 1v86A1 VAL 59 HB -0.01 0.01 0.20 -0.04 2.12 2.28 1v86A1 VAL 59 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1v86A1 VAL 59 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.80 1v86A1 MET 60 H 0.03 0.40 0.22 -0.55 8.47 8.58 1v86A1 MET 60 HA 0.05 0.15 0.73 -0.75 4.52 4.69 1v86A1 MET 60 HB2 0.02 0.03 -0.20 -0.04 2.15 1.97 1v86A1 MET 60 HB3 0.03 -0.07 -0.12 -0.04 2.03 1.83 1v86A1 MET 60 HG2 0.01 -0.01 -0.13 -0.04 2.63 2.46 1v86A1 MET 60 HG3 0.01 0.11 -0.17 -0.04 2.56 2.47 1v86A1 MET 60 HE3 0.00 -0.02 -0.17 -0.04 2.10 1.88 1v86A1 TYR 61 H 0.12 0.55 0.11 -0.55 8.29 8.51 1v86A1 TYR 61 HA 0.00 0.10 1.01 -0.75 4.56 4.92 1v86A1 TYR 61 HB2 0.00 0.08 0.06 -0.04 3.06 3.16 1v86A1 TYR 61 HB3 -0.00 0.01 0.14 -0.04 2.98 3.10 1v86A1 TYR 61 HD2 0.00 -0.02 0.03 -0.04 7.15 7.12 1v86A1 TYR 61 HE2 0.00 0.05 0.09 -0.04 6.85 6.95 1v86A1 LYS 62 H 0.01 0.15 0.06 -0.55 8.42 8.09 1v86A1 LYS 62 HA -0.09 -0.02 0.31 -0.75 4.32 3.76 1v86A1 LYS 62 HB2 -0.77 0.09 -0.27 -0.04 1.87 0.88 1v86A1 LYS 62 HB3 -0.27 0.02 0.23 -0.04 1.79 1.73 1v86A1 LYS 62 HG2 -0.08 -0.00 0.07 -0.04 1.46 1.41 1v86A1 LYS 62 HG3 -0.05 -0.04 0.08 -0.04 1.46 1.41 1v86A1 LYS 62 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1v86A1 LYS 62 HD3 -0.15 0.02 -0.03 -0.04 1.68 1.47 1v86A1 LYS 62 HE2 -0.11 0.04 0.00 -0.04 2.99 2.88 1v86A1 LYS 62 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.90 1v86A1 GLY 63 H -0.05 -0.07 -0.75 -0.55 8.43 7.01 1v86A1 GLY 63 HA2 -0.04 -0.08 0.27 -0.51 4.01 3.65 1v86A1 GLY 63 HA3 -0.07 0.25 0.59 -0.51 4.01 4.26 1v86A1 LEU 64 H -0.02 0.08 0.12 -0.55 8.37 8.01 1v86A1 LEU 64 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1v86A1 LEU 64 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1v86A1 LEU 64 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.59 1v86A1 LEU 64 HG -0.00 0.00 0.03 -0.04 1.64 1.63 1v86A1 LEU 64 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1v86A1 LEU 64 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1v86A1 VAL 65 H 0.01 0.22 0.23 -0.55 8.24 8.16 1v86A1 VAL 65 HA 0.03 0.29 0.96 -0.75 4.13 4.65 1v86A1 VAL 65 HB 0.03 0.06 0.13 -0.04 2.12 2.30 1v86A1 VAL 65 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1v86A1 VAL 65 HG23 0.09 0.03 -0.12 -0.04 0.95 0.91 1v86A1 PRO 66 HA 0.00 0.07 0.57 -0.51 4.44 4.57 1v86A1 PRO 66 HB2 0.00 -0.18 0.02 -0.04 2.28 2.08 1v86A1 PRO 66 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1v86A1 PRO 66 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1v86A1 PRO 66 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1v86A1 PRO 66 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1v86A1 PRO 66 HD3 0.01 0.43 0.22 -0.04 3.65 4.28 1v86A1 GLU 67 H 0.00 0.17 0.20 -0.55 8.60 8.43 1v86A1 GLU 67 HA 0.00 0.09 0.59 -0.75 4.29 4.22 1v86A1 GLU 67 HB2 -0.00 0.03 0.04 -0.04 2.09 2.11 1v86A1 GLU 67 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 1v86A1 GLU 67 HG2 -0.00 0.11 -0.25 -0.04 2.34 2.16 1v86A1 GLU 67 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1v86A1 ASP 68 H 0.00 0.05 -0.05 -0.55 8.40 7.85 1v86A1 ASP 68 HA -0.00 0.14 0.54 -0.75 4.63 4.56 1v86A1 ASP 68 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.71 1v86A1 ASP 68 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 1v86A1 LYS 69 H 0.00 0.14 -0.52 -0.55 8.42 7.49 1v86A1 LYS 69 HA 0.00 0.18 0.88 -0.75 4.32 4.63 1v86A1 LYS 69 HB2 0.01 0.05 -0.06 -0.04 1.87 1.82 1v86A1 LYS 69 HB3 0.01 0.02 -0.04 -0.04 1.79 1.73 1v86A1 LYS 69 HG2 0.00 0.02 -0.71 -0.04 1.46 0.73 1v86A1 LYS 69 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.26 1v86A1 LYS 69 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 1v86A1 LYS 69 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1v86A1 LYS 69 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1v86A1 LYS 69 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1v86A1 THR 70 H 0.01 0.15 0.10 -0.55 8.28 7.99 1v86A1 THR 70 HA 0.01 -0.10 0.74 -0.75 4.39 4.28 1v86A1 THR 70 HB 0.00 0.27 -0.29 -0.04 4.32 4.27 1v86A1 THR 70 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 1v86A1 LEU 71 H 0.01 0.61 0.19 -0.55 8.37 8.63 1v86A1 LEU 71 HA 0.03 0.12 0.33 -0.75 4.35 4.08 1v86A1 LEU 71 HB2 0.00 -0.02 0.15 -0.04 1.64 1.74 1v86A1 LEU 71 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1v86A1 LEU 71 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1v86A1 LEU 71 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1v86A1 LEU 71 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1v86A1 ARG 72 H 0.01 0.42 -0.00 -0.55 8.46 8.33 1v86A1 ARG 72 HA 0.02 0.07 0.36 -0.75 4.34 4.03 1v86A1 ARG 72 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1v86A1 ARG 72 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.69 1v86A1 ARG 72 HG2 0.01 0.05 0.15 -0.04 1.67 1.85 1v86A1 ARG 72 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1v86A1 ARG 72 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 1v86A1 ARG 72 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 1v86A1 GLU 73 H 0.02 0.20 -0.98 -0.55 8.60 7.29 1v86A1 GLU 73 HA 0.01 0.17 0.80 -0.75 4.29 4.52 1v86A1 GLU 73 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1v86A1 GLU 73 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1v86A1 GLU 73 HG2 0.01 -0.07 -0.19 -0.04 2.34 2.05 1v86A1 GLU 73 HG3 0.01 -0.10 0.03 -0.04 2.34 2.24 1v86A1 ILE 74 H 0.03 0.65 0.18 -0.55 8.25 8.56 1v86A1 ILE 74 HA 0.02 0.02 0.45 -0.75 4.18 3.92 1v86A1 ILE 74 HB 0.04 0.01 0.14 -0.04 1.89 2.03 1v86A1 ILE 74 HG12 0.06 -0.16 -0.09 -0.04 1.49 1.26 1v86A1 ILE 74 HG13 0.07 0.16 -0.28 -0.04 1.21 1.13 1v86A1 ILE 74 HG23 0.02 -0.10 -0.33 -0.04 0.93 0.49 1v86A1 ILE 74 HD13 0.15 0.04 -0.16 -0.04 0.88 0.87 1v86A1 LYS 75 H 0.04 0.12 -0.73 -0.55 8.42 7.30 1v86A1 LYS 75 HA 0.04 -0.01 0.22 -0.75 4.32 3.82 1v86A1 LYS 75 HB2 0.02 0.05 -0.45 -0.04 1.87 1.44 1v86A1 LYS 75 HB3 0.03 0.03 0.38 -0.04 1.79 2.19 1v86A1 LYS 75 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.35 1v86A1 LYS 75 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1v86A1 LYS 75 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1v86A1 LYS 75 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1v86A1 LYS 75 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1v86A1 LYS 75 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1v86A1 VAL 76 H 0.05 0.16 0.03 -0.55 8.24 7.93 1v86A1 VAL 76 HA 0.18 0.23 0.86 -0.75 4.13 4.64 1v86A1 VAL 76 HB 0.03 -0.16 -0.23 -0.04 2.12 1.72 1v86A1 VAL 76 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.74 1v86A1 VAL 76 HG23 0.08 0.05 -0.25 -0.04 0.95 0.79 1v86A1 THR 77 H 0.01 0.23 0.13 -0.55 8.28 8.11 1v86A1 THR 77 HA 0.01 0.14 0.67 -0.75 4.39 4.46 1v86A1 THR 77 HB 0.03 -0.02 0.05 -0.04 4.32 4.33 1v86A1 THR 77 HG23 0.05 0.09 -0.30 -0.04 1.22 1.02 1v86A1 SER 78 H 0.00 0.16 0.12 -0.55 8.46 8.19 1v86A1 SER 78 HA -0.02 0.08 0.58 -0.75 4.49 4.37 1v86A1 SER 78 HB2 -0.00 -0.00 0.18 -0.04 3.95 4.09 1v86A1 SER 78 HB3 0.00 0.03 0.22 -0.04 3.93 4.14 1v86A1 GLY 79 H -0.04 0.54 0.48 -0.55 8.43 8.87 1v86A1 GLY 79 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.66 1v86A1 GLY 79 HA3 -0.01 0.16 0.83 -0.51 4.01 4.47 1v86A1 ALA 80 H -0.11 0.24 0.28 -0.55 8.40 8.27 1v86A1 ALA 80 HA -0.26 0.05 0.55 -0.75 4.34 3.92 1v86A1 ALA 80 HB3 -0.46 0.01 0.14 -0.04 1.41 1.07 1v86A1 LYS 81 H -0.17 0.12 0.24 -0.55 8.42 8.06 1v86A1 LYS 81 HA -0.07 0.05 0.57 -0.75 4.32 4.11 1v86A1 LYS 81 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 1v86A1 LYS 81 HB3 0.13 -0.04 0.10 -0.04 1.79 1.95 1v86A1 LYS 81 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 1v86A1 LYS 81 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 1v86A1 LYS 81 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1v86A1 LYS 81 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1v86A1 LYS 81 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1v86A1 LYS 81 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1v86A1 ILE 82 H -0.02 0.31 0.28 -0.55 8.25 8.26 1v86A1 ILE 82 HA 0.00 0.12 0.88 -0.75 4.18 4.43 1v86A1 ILE 82 HB -0.03 0.07 0.17 -0.04 1.89 2.06 1v86A1 ILE 82 HG12 -0.18 0.05 -0.81 -0.04 1.49 0.51 1v86A1 ILE 82 HG13 -0.09 -0.07 -0.16 -0.04 1.21 0.84 1v86A1 ILE 82 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1v86A1 ILE 82 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.61 1v86A1 MET 83 H 0.05 0.26 0.21 -0.55 8.47 8.44 1v86A1 MET 83 HA 0.06 0.14 0.85 -0.75 4.52 4.82 1v86A1 MET 83 HB2 0.06 0.10 0.24 -0.04 2.15 2.52 1v86A1 MET 83 HB3 0.05 0.03 0.00 -0.04 2.03 2.07 1v86A1 MET 83 HG2 0.06 -0.01 0.01 -0.04 2.63 2.65 1v86A1 MET 83 HG3 0.07 -0.00 0.02 -0.04 2.56 2.60 1v86A1 MET 83 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.07 1v86A1 VAL 84 H 0.10 0.28 0.35 -0.55 8.24 8.43 1v86A1 VAL 84 HA -0.11 0.16 0.98 -0.75 4.13 4.41 1v86A1 VAL 84 HB -0.30 -0.00 0.09 -0.04 2.12 1.86 1v86A1 VAL 84 HG13 -0.77 -0.02 0.05 -0.04 0.97 0.19 1v86A1 VAL 84 HG23 -0.10 -0.03 -0.35 -0.04 0.95 0.43 1v86A1 VAL 85 H -0.18 0.01 0.27 -0.55 8.24 7.78 1v86A1 VAL 85 HA 0.24 0.19 0.99 -0.75 4.13 4.80 1v86A1 VAL 85 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 1v86A1 VAL 85 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1v86A1 VAL 85 HG23 0.10 0.01 0.08 -0.04 0.95 1.09 1v86A1 GLY 86 H 0.27 0.13 0.20 -0.55 8.43 8.49 1v86A1 GLY 86 HA2 0.22 0.02 0.31 -0.51 4.01 4.06 1v86A1 GLY 86 HA3 0.49 0.24 0.82 -0.51 4.01 5.05 1v86A1 SER 87 H 0.28 0.16 -0.02 -0.55 8.46 8.34 1v86A1 SER 87 HA -0.04 0.12 0.50 -0.75 4.49 4.31 1v86A1 SER 87 HB2 0.07 -0.08 -0.11 -0.04 3.95 3.80 1v86A1 SER 87 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 1v86A1 THR 88 H 0.09 0.13 0.14 -0.55 8.28 8.09 1v86A1 THR 88 HA 0.04 0.14 0.93 -0.75 4.39 4.74 1v86A1 THR 88 HB 0.05 -0.05 0.18 -0.04 4.32 4.45 1v86A1 THR 88 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 1v86A1 ILE 89 H 0.08 0.12 0.14 -0.55 8.25 8.04 1v86A1 ILE 89 HA 0.17 0.05 0.31 -0.75 4.18 3.95 1v86A1 ILE 89 HB 0.12 0.04 0.09 -0.04 1.89 2.10 1v86A1 ILE 89 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.44 1v86A1 ILE 89 HG13 0.15 0.06 -0.06 -0.04 1.21 1.32 1v86A1 ILE 89 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.86 1v86A1 ILE 89 HD13 0.10 0.03 -0.01 -0.04 0.88 0.95 1v86A1 SER 90 H 0.09 0.29 0.17 -0.55 8.46 8.45 1v86A1 SER 90 HA 0.04 0.03 0.53 -0.75 4.49 4.34 1v86A1 SER 90 HB2 0.05 0.14 -0.30 -0.04 3.95 3.80 1v86A1 SER 90 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 1v86A1 GLY 91 H 0.03 0.14 0.15 -0.55 8.43 8.20 1v86A1 GLY 91 HA2 0.03 0.19 0.87 -0.51 4.01 4.59 1v86A1 GLY 91 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1v86A1 PRO 92 HA -0.00 0.10 0.48 -0.51 4.44 4.51 1v86A1 PRO 92 HB2 -0.01 -0.14 -0.05 -0.04 2.28 2.04 1v86A1 PRO 92 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1v86A1 PRO 92 HG2 0.00 0.08 -0.08 -0.04 2.03 1.99 1v86A1 PRO 92 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 1v86A1 PRO 92 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 1v86A1 PRO 92 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1v86A1 SER 93 H -0.00 -0.06 0.13 -0.55 8.46 7.98 1v86A1 SER 93 HA 0.00 0.30 0.88 -0.75 4.49 4.92 1v86A1 SER 93 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1v86A1 SER 93 HB3 0.00 -0.10 0.13 -0.04 3.93 3.91 1v86A1 SER 94 H -0.00 -0.07 0.14 -0.55 8.46 7.99 1v86A1 SER 94 HA 0.00 0.26 0.74 -0.75 4.49 4.73 1v86A1 SER 94 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1v86A1 SER 94 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.88 1v86A1 GLY 95 H -0.00 -0.03 0.02 -0.55 8.43 7.87 1v86A1 GLY 95 HA2 -0.01 0.05 0.09 -0.51 4.01 3.64 1v86A1 GLY 95 HA3 -0.00 0.32 0.67 -0.51 4.01 4.49