============================================================================= 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 -5.430 -7.031 3.831 -99.200 -91.000 TRP6 24 1.020 -7.102 -6.791 2.200 -99.200 -91.000 HIS 29 0.900 -0.241 -8.384 -4.098 -99.200 -91.000 HIS 47 0.900 -10.519 1.881 -2.748 -99.200 -91.000 TYR 61 0.840 7.990 1.406 7.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v86A11 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1v86A11 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.59 1v86A11 SER 2 H 0.00 0.18 0.06 -0.55 8.46 8.16 1v86A11 SER 2 HA 0.00 0.05 0.46 -0.75 4.49 4.25 1v86A11 SER 2 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 1v86A11 SER 2 HB3 0.00 0.24 0.09 -0.04 3.93 4.22 1v86A11 SER 3 H 0.00 0.32 0.19 -0.55 8.46 8.42 1v86A11 SER 3 HA 0.00 0.06 0.40 -0.75 4.49 4.19 1v86A11 SER 3 HB2 0.00 -0.04 -0.44 -0.04 3.95 3.43 1v86A11 SER 3 HB3 0.00 -0.00 -0.10 -0.04 3.93 3.79 1v86A11 GLY 4 H 0.00 0.30 0.22 -0.55 8.43 8.41 1v86A11 GLY 4 HA2 0.00 0.14 0.69 -0.51 4.01 4.33 1v86A11 GLY 4 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1v86A11 SER 5 H 0.00 0.24 0.12 -0.55 8.46 8.28 1v86A11 SER 5 HA 0.00 0.05 0.45 -0.75 4.49 4.24 1v86A11 SER 5 HB2 0.00 -0.05 -0.39 -0.04 3.95 3.46 1v86A11 SER 5 HB3 0.00 -0.00 -0.08 -0.04 3.93 3.81 1v86A11 SER 6 H 0.00 0.36 0.23 -0.55 8.46 8.50 1v86A11 SER 6 HA 0.00 0.09 0.39 -0.75 4.49 4.22 1v86A11 SER 6 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 1v86A11 SER 6 HB3 0.00 0.23 0.05 -0.04 3.93 4.17 1v86A11 GLY 7 H 0.00 0.10 0.03 -0.55 8.43 8.01 1v86A11 GLY 7 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 1v86A11 GLY 7 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 1v86A11 ASP 8 H -0.00 0.25 0.20 -0.55 8.40 8.30 1v86A11 ASP 8 HA -0.00 0.24 0.95 -0.75 4.63 5.07 1v86A11 ASP 8 HB2 -0.00 -0.05 0.01 -0.04 2.71 2.63 1v86A11 ASP 8 HB3 -0.00 0.01 -0.07 -0.04 2.70 2.59 1v86A11 ALA 9 H -0.00 0.15 -0.03 -0.55 8.40 7.98 1v86A11 ALA 9 HA -0.00 0.06 0.45 -0.75 4.34 4.10 1v86A11 ALA 9 HB3 -0.00 0.05 -0.00 -0.04 1.41 1.42 1v86A11 GLY 10 H -0.00 0.06 0.01 -0.55 8.43 7.95 1v86A11 GLY 10 HA2 -0.00 0.22 0.75 -0.51 4.01 4.46 1v86A11 GLY 10 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 1v86A11 GLY 11 H -0.00 0.25 0.12 -0.55 8.43 8.26 1v86A11 GLY 11 HA2 -0.00 0.08 0.73 -0.51 4.01 4.31 1v86A11 GLY 11 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1v86A11 GLY 12 H -0.00 0.11 0.05 -0.55 8.43 8.04 1v86A11 GLY 12 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1v86A11 GLY 12 HA3 -0.00 0.10 0.38 -0.51 4.01 3.98 1v86A11 VAL 13 H -0.00 0.25 0.11 -0.55 8.24 8.04 1v86A11 VAL 13 HA 0.00 0.12 0.70 -0.75 4.13 4.20 1v86A11 VAL 13 HB -0.00 0.02 -0.29 -0.04 2.12 1.81 1v86A11 VAL 13 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 1v86A11 VAL 13 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1v86A11 GLY 14 H 0.00 0.17 -0.08 -0.55 8.43 7.97 1v86A11 GLY 14 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1v86A11 GLY 14 HA3 0.00 0.12 0.59 -0.51 4.01 4.21 1v86A11 LYS 15 H 0.00 0.25 -0.03 -0.55 8.42 8.08 1v86A11 LYS 15 HA 0.00 0.10 0.62 -0.75 4.32 4.29 1v86A11 LYS 15 HB2 0.00 0.07 0.02 -0.04 1.87 1.92 1v86A11 LYS 15 HB3 0.00 0.13 -0.18 -0.04 1.79 1.70 1v86A11 LYS 15 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.28 1v86A11 LYS 15 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 1v86A11 LYS 15 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1v86A11 LYS 15 HD3 0.00 0.07 -0.07 -0.04 1.68 1.65 1v86A11 LYS 15 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 1v86A11 LYS 15 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 1v86A11 GLU 16 H 0.00 0.14 0.10 -0.55 8.60 8.29 1v86A11 GLU 16 HA -0.00 0.02 0.43 -0.75 4.29 3.98 1v86A11 GLU 16 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1v86A11 GLU 16 HB3 0.00 0.06 0.09 -0.04 1.99 2.09 1v86A11 GLU 16 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 1v86A11 GLU 16 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1v86A11 LEU 17 H -0.00 0.06 0.11 -0.55 8.37 7.99 1v86A11 LEU 17 HA -0.00 -0.06 0.15 -0.75 4.35 3.69 1v86A11 LEU 17 HB2 -0.00 -0.00 -0.14 -0.04 1.64 1.46 1v86A11 LEU 17 HB3 -0.00 -0.03 -0.31 -0.04 1.64 1.26 1v86A11 LEU 17 HG -0.00 0.11 -0.25 -0.04 1.64 1.46 1v86A11 LEU 17 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1v86A11 LEU 17 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1v86A11 VAL 18 H -0.01 1.01 0.35 -0.55 8.24 9.04 1v86A11 VAL 18 HA -0.01 0.14 0.82 -0.75 4.13 4.33 1v86A11 VAL 18 HB -0.00 -0.05 -0.03 -0.04 2.12 1.99 1v86A11 VAL 18 HG13 -0.01 -0.06 -0.08 -0.04 0.97 0.77 1v86A11 VAL 18 HG23 -0.02 0.01 -0.41 -0.04 0.95 0.50 1v86A11 ASP 19 H -0.01 0.07 0.19 -0.55 8.40 8.10 1v86A11 ASP 19 HA -0.01 0.25 0.66 -0.75 4.63 4.78 1v86A11 ASP 19 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 1v86A11 ASP 19 HB3 -0.01 -0.09 0.02 -0.04 2.70 2.57 1v86A11 LEU 20 H -0.01 0.56 0.39 -0.55 8.37 8.75 1v86A11 LEU 20 HA -0.06 0.07 0.86 -0.75 4.35 4.47 1v86A11 LEU 20 HB2 -0.03 -0.00 -0.05 -0.04 1.64 1.52 1v86A11 LEU 20 HB3 -0.07 0.12 0.01 -0.04 1.64 1.66 1v86A11 LEU 20 HG -0.03 0.02 -0.64 -0.04 1.64 0.94 1v86A11 LEU 20 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1v86A11 LEU 20 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.77 1v86A11 LYS 21 H -0.06 0.45 0.08 -0.55 8.42 8.33 1v86A11 LYS 21 HA 0.00 0.23 0.76 -0.75 4.32 4.56 1v86A11 LYS 21 HB2 -0.04 0.01 0.01 -0.04 1.87 1.82 1v86A11 LYS 21 HB3 -0.02 -0.00 -0.10 -0.04 1.79 1.62 1v86A11 LYS 21 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1v86A11 LYS 21 HG3 -0.01 -0.01 -0.43 -0.04 1.46 0.96 1v86A11 LYS 21 HD2 -0.02 0.02 -0.15 -0.04 1.69 1.49 1v86A11 LYS 21 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 1v86A11 LYS 21 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1v86A11 LYS 21 HE3 -0.01 -0.05 -0.24 -0.04 2.99 2.64 1v86A11 ILE 22 H 0.05 0.47 0.13 -0.55 8.25 8.35 1v86A11 ILE 22 HA 0.03 0.15 0.69 -0.75 4.18 4.30 1v86A11 ILE 22 HB 0.19 -0.08 0.22 -0.04 1.89 2.18 1v86A11 ILE 22 HG12 0.08 0.35 0.12 -0.04 1.49 2.00 1v86A11 ILE 22 HG13 0.07 0.01 -0.00 -0.04 1.21 1.25 1v86A11 ILE 22 HG23 0.09 0.00 -0.06 -0.04 0.93 0.92 1v86A11 ILE 22 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 1v86A11 ILE 23 H 0.03 0.63 0.37 -0.55 8.25 8.73 1v86A11 ILE 23 HA 0.01 0.29 0.92 -0.75 4.18 4.65 1v86A11 ILE 23 HB 0.04 0.15 0.22 -0.04 1.89 2.26 1v86A11 ILE 23 HG12 -0.02 -0.05 -0.25 -0.04 1.49 1.13 1v86A11 ILE 23 HG13 -0.00 -0.02 -0.02 -0.04 1.21 1.13 1v86A11 ILE 23 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1v86A11 ILE 23 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 1v86A11 TRP 24 H 0.14 0.15 0.09 -0.55 7.97 7.80 1v86A11 TRP 24 HA 0.00 0.24 0.82 -0.75 4.62 4.92 1v86A11 TRP 24 HB2 0.02 0.00 -0.21 -0.04 3.23 3.01 1v86A11 TRP 24 HB3 0.03 0.01 0.00 -0.04 3.23 3.23 1v86A11 TRP 24 HD1 0.01 0.32 -0.46 -0.04 7.22 7.06 1v86A11 TRP 24 HE1 0.02 -0.06 -0.65 -0.04 10.20 9.46 1v86A11 TRP 24 HE3 0.05 -0.02 -0.03 -0.04 7.59 7.55 1v86A11 TRP 24 HZ2 0.02 0.09 -0.44 -0.04 7.44 7.08 1v86A11 TRP 24 HZ3 0.03 0.32 0.10 -0.04 7.13 7.54 1v86A11 TRP 24 HH2 0.03 0.02 -0.06 -0.04 7.19 7.13 1v86A11 ASN 25 H 0.07 0.13 -0.10 -0.55 8.53 8.09 1v86A11 ASN 25 HA -0.06 0.12 0.37 -0.75 4.76 4.43 1v86A11 ASN 25 HB2 -0.18 0.01 -0.38 -0.04 2.88 2.30 1v86A11 ASN 25 HB3 -0.11 -0.08 -0.02 -0.04 2.79 2.54 1v86A11 ASN 25 HD21 -0.39 0.29 0.18 -0.04 7.03 7.07 1v86A11 ASN 25 HD22 -0.34 -0.07 0.09 -0.04 7.74 7.38 1v86A11 LYS 26 H -0.04 0.03 0.15 -0.55 8.42 8.01 1v86A11 LYS 26 HA -0.01 0.08 0.39 -0.75 4.32 4.02 1v86A11 LYS 26 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.84 1v86A11 LYS 26 HB3 -0.02 0.26 0.31 -0.04 1.79 2.30 1v86A11 LYS 26 HG2 -0.05 0.09 -0.29 -0.04 1.46 1.17 1v86A11 LYS 26 HG3 -0.06 -0.24 -0.13 -0.04 1.46 0.99 1v86A11 LYS 26 HD2 -0.03 0.00 -0.14 -0.04 1.69 1.48 1v86A11 LYS 26 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 1v86A11 LYS 26 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1v86A11 LYS 26 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1v86A11 THR 27 H -0.08 0.01 0.14 -0.55 8.28 7.80 1v86A11 THR 27 HA -0.09 0.12 0.45 -0.75 4.39 4.12 1v86A11 THR 27 HB -0.34 0.03 -0.01 -0.04 4.32 3.96 1v86A11 THR 27 HG23 -0.09 -0.01 0.02 -0.04 1.22 1.10 1v86A11 LYS 28 H -0.13 0.18 0.07 -0.55 8.42 7.99 1v86A11 LYS 28 HA -0.11 0.20 0.67 -0.75 4.32 4.33 1v86A11 LYS 28 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.69 1v86A11 LYS 28 HB3 -0.04 0.10 -0.16 -0.04 1.79 1.65 1v86A11 LYS 28 HG2 -0.03 -0.04 0.20 -0.04 1.46 1.55 1v86A11 LYS 28 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1v86A11 LYS 28 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1v86A11 LYS 28 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1v86A11 LYS 28 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1v86A11 LYS 28 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1v86A11 HIS 29 H -0.10 0.39 0.02 -0.55 8.41 8.18 1v86A11 HIS 29 HA 0.01 0.11 0.70 -0.75 4.63 4.69 1v86A11 HIS 29 HB2 0.04 -0.02 0.20 -0.04 3.26 3.44 1v86A11 HIS 29 HB3 0.02 0.07 -0.01 -0.04 3.20 3.24 1v86A11 HIS 29 HD2 0.10 0.03 -0.03 -0.04 6.97 7.02 1v86A11 HIS 29 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1v86A11 ASP 30 H 0.08 0.19 0.20 -0.55 8.40 8.33 1v86A11 ASP 30 HA 0.03 0.18 0.51 -0.75 4.63 4.59 1v86A11 ASP 30 HB2 0.03 -0.02 0.21 -0.04 2.71 2.88 1v86A11 ASP 30 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 1v86A11 VAL 31 H 0.02 0.57 0.46 -0.55 8.24 8.74 1v86A11 VAL 31 HA 0.01 0.16 0.94 -0.75 4.13 4.49 1v86A11 VAL 31 HB 0.01 0.02 -0.05 -0.04 2.12 2.05 1v86A11 VAL 31 HG13 0.02 0.04 -0.15 -0.04 0.97 0.83 1v86A11 VAL 31 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1v86A11 LYS 32 H 0.00 0.20 0.13 -0.55 8.42 8.20 1v86A11 LYS 32 HA -0.00 0.34 0.92 -0.75 4.32 4.82 1v86A11 LYS 32 HB2 -0.00 -0.01 -0.11 -0.04 1.87 1.71 1v86A11 LYS 32 HB3 -0.00 0.00 -0.06 -0.04 1.79 1.69 1v86A11 LYS 32 HG2 -0.00 0.01 0.16 -0.04 1.46 1.59 1v86A11 LYS 32 HG3 -0.00 -0.06 -0.17 -0.04 1.46 1.19 1v86A11 LYS 32 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1v86A11 LYS 32 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1v86A11 LYS 32 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 1v86A11 LYS 32 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1v86A11 VAL 33 H -0.01 0.61 0.25 -0.55 8.24 8.54 1v86A11 VAL 33 HA -0.00 0.18 0.78 -0.75 4.13 4.34 1v86A11 VAL 33 HB -0.01 0.01 0.04 -0.04 2.12 2.12 1v86A11 VAL 33 HG13 -0.01 0.08 -0.40 -0.04 0.97 0.61 1v86A11 VAL 33 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1v86A11 PRO 34 HA -0.00 0.11 0.59 -0.51 4.44 4.63 1v86A11 PRO 34 HB2 0.00 -0.15 0.02 -0.04 2.28 2.11 1v86A11 PRO 34 HB3 -0.00 0.14 0.08 -0.04 2.02 2.20 1v86A11 PRO 34 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 1v86A11 PRO 34 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 1v86A11 PRO 34 HD2 -0.00 0.13 0.20 -0.04 3.68 3.96 1v86A11 PRO 34 HD3 -0.00 0.23 0.21 -0.04 3.65 4.04 1v86A11 LEU 35 H 0.00 0.24 0.15 -0.55 8.37 8.22 1v86A11 LEU 35 HA 0.00 0.16 0.41 -0.75 4.35 4.17 1v86A11 LEU 35 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 1v86A11 LEU 35 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1v86A11 LEU 35 HG 0.01 -0.22 0.04 -0.04 1.64 1.43 1v86A11 LEU 35 HD13 0.00 0.02 -0.26 -0.04 0.93 0.65 1v86A11 LEU 35 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 1v86A11 ASP 36 H 0.00 0.01 -0.43 -0.55 8.40 7.43 1v86A11 ASP 36 HA 0.00 0.09 0.35 -0.75 4.63 4.31 1v86A11 ASP 36 HB2 0.00 -0.03 0.03 -0.04 2.71 2.66 1v86A11 ASP 36 HB3 0.00 0.03 -0.13 -0.04 2.70 2.56 1v86A11 SER 37 H 0.00 0.35 -0.53 -0.55 8.46 7.73 1v86A11 SER 37 HA 0.00 -0.02 0.31 -0.75 4.49 4.02 1v86A11 SER 37 HB2 -0.00 0.30 0.05 -0.04 3.95 4.26 1v86A11 SER 37 HB3 -0.00 -0.01 -0.20 -0.04 3.93 3.68 1v86A11 THR 38 H 0.00 0.08 0.20 -0.55 8.28 8.01 1v86A11 THR 38 HA 0.00 0.10 0.53 -0.75 4.39 4.26 1v86A11 THR 38 HB -0.00 0.12 0.05 -0.04 4.32 4.45 1v86A11 THR 38 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 1v86A11 GLY 39 H 0.01 0.43 0.04 -0.55 8.43 8.36 1v86A11 GLY 39 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1v86A11 GLY 39 HA3 0.01 0.28 0.27 -0.51 4.01 4.06 1v86A11 SER 40 H -0.00 0.03 -0.68 -0.55 8.46 7.26 1v86A11 SER 40 HA -0.01 0.15 0.60 -0.75 4.49 4.47 1v86A11 SER 40 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 1v86A11 SER 40 HB3 -0.01 0.01 0.09 -0.04 3.93 3.99 1v86A11 GLU 41 H -0.00 0.05 0.02 -0.55 8.60 8.12 1v86A11 GLU 41 HA -0.00 -0.00 0.31 -0.75 4.29 3.84 1v86A11 GLU 41 HB2 -0.00 0.00 0.19 -0.04 2.09 2.24 1v86A11 GLU 41 HB3 -0.00 0.04 -0.10 -0.04 1.99 1.89 1v86A11 GLU 41 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 1v86A11 GLU 41 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.39 1v86A11 LEU 42 H -0.00 0.36 -0.79 -0.55 8.37 7.38 1v86A11 LEU 42 HA -0.01 -0.00 0.19 -0.75 4.35 3.78 1v86A11 LEU 42 HB2 -0.01 0.34 -0.04 -0.04 1.64 1.90 1v86A11 LEU 42 HB3 -0.02 -0.03 -0.11 -0.04 1.64 1.45 1v86A11 LEU 42 HG -0.00 -0.06 -0.16 -0.04 1.64 1.37 1v86A11 LEU 42 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1v86A11 LEU 42 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1v86A11 LYS 43 H -0.02 0.71 -0.15 -0.55 8.42 8.41 1v86A11 LYS 43 HA -0.04 0.01 0.38 -0.75 4.32 3.92 1v86A11 LYS 43 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 1v86A11 LYS 43 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 1v86A11 LYS 43 HG2 -0.03 0.05 0.14 -0.04 1.46 1.58 1v86A11 LYS 43 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 1v86A11 LYS 43 HD2 -0.07 -0.09 0.09 -0.04 1.69 1.58 1v86A11 LYS 43 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 1v86A11 LYS 43 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.91 1v86A11 LYS 43 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1v86A11 GLN 44 H 0.00 0.20 -0.04 -0.55 8.47 8.09 1v86A11 GLN 44 HA 0.14 0.02 0.34 -0.75 4.36 4.10 1v86A11 GLN 44 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 1v86A11 GLN 44 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 1v86A11 GLN 44 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 1v86A11 GLN 44 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1v86A11 GLN 44 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 1v86A11 GLN 44 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 1v86A11 LYS 45 H 0.01 0.39 -0.75 -0.55 8.42 7.52 1v86A11 LYS 45 HA 0.00 0.05 0.51 -0.75 4.32 4.12 1v86A11 LYS 45 HB2 -0.00 -0.01 -0.10 -0.04 1.87 1.72 1v86A11 LYS 45 HB3 -0.01 -0.00 -0.07 -0.04 1.79 1.67 1v86A11 LYS 45 HG2 -0.00 -0.07 -0.11 -0.04 1.46 1.23 1v86A11 LYS 45 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 1v86A11 LYS 45 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1v86A11 LYS 45 HD3 0.00 0.01 -0.23 -0.04 1.68 1.42 1v86A11 LYS 45 HE2 0.00 -0.08 -0.11 -0.04 2.99 2.76 1v86A11 LYS 45 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1v86A11 ILE 46 H -0.01 0.68 0.13 -0.55 8.25 8.50 1v86A11 ILE 46 HA -0.02 0.10 0.73 -0.75 4.18 4.24 1v86A11 ILE 46 HB -0.07 0.05 0.10 -0.04 1.89 1.93 1v86A11 ILE 46 HG12 -0.03 -0.04 -0.11 -0.04 1.49 1.27 1v86A11 ILE 46 HG13 -0.03 0.12 -0.09 -0.04 1.21 1.18 1v86A11 ILE 46 HG23 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1v86A11 ILE 46 HD13 -0.05 -0.03 -0.21 -0.04 0.88 0.54 1v86A11 HIS 47 H 0.06 1.15 0.26 -0.55 8.41 9.33 1v86A11 HIS 47 HA -0.08 -0.01 0.32 -0.75 4.63 4.10 1v86A11 HIS 47 HB2 -0.07 0.06 0.00 -0.04 3.26 3.21 1v86A11 HIS 47 HB3 -0.05 -0.01 -0.03 -0.04 3.20 3.07 1v86A11 HIS 47 HD2 -0.02 0.23 -0.30 -0.04 6.97 6.84 1v86A11 HIS 47 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.59 1v86A11 SER 48 H -0.04 0.17 -0.95 -0.55 8.46 7.09 1v86A11 SER 48 HA -0.27 0.07 0.44 -0.75 4.49 3.97 1v86A11 SER 48 HB2 -0.04 0.19 0.05 -0.04 3.95 4.11 1v86A11 SER 48 HB3 -0.05 -0.05 -0.03 -0.04 3.93 3.76 1v86A11 ILE 49 H -0.05 0.54 -0.39 -0.55 8.25 7.80 1v86A11 ILE 49 HA -0.04 0.18 0.92 -0.75 4.18 4.49 1v86A11 ILE 49 HB 0.05 -0.06 0.15 -0.04 1.89 1.98 1v86A11 ILE 49 HG12 -0.02 -0.01 -0.23 -0.04 1.49 1.19 1v86A11 ILE 49 HG13 -0.02 0.17 0.06 -0.04 1.21 1.39 1v86A11 ILE 49 HG23 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1v86A11 ILE 49 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 1v86A11 THR 50 H 0.02 0.61 0.23 -0.55 8.28 8.60 1v86A11 THR 50 HA 0.41 0.04 0.37 -0.75 4.39 4.46 1v86A11 THR 50 HB -0.71 0.00 -0.04 -0.04 4.32 3.53 1v86A11 THR 50 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1v86A11 GLY 51 H -0.04 0.17 -0.43 -0.55 8.43 7.58 1v86A11 GLY 51 HA2 -0.11 0.23 0.26 -0.51 4.01 3.88 1v86A11 GLY 51 HA3 0.05 0.02 0.32 -0.51 4.01 3.89 1v86A11 LEU 52 H -0.00 -0.12 -0.68 -0.55 8.37 7.02 1v86A11 LEU 52 HA 0.13 0.18 0.66 -0.75 4.35 4.57 1v86A11 LEU 52 HB2 0.16 0.09 0.03 -0.04 1.64 1.88 1v86A11 LEU 52 HB3 -0.06 -0.02 -0.11 -0.04 1.64 1.40 1v86A11 LEU 52 HG -0.21 0.16 -0.54 -0.04 1.64 1.01 1v86A11 LEU 52 HD13 -0.22 0.03 -0.05 -0.04 0.93 0.66 1v86A11 LEU 52 HD23 -1.05 -0.07 -0.18 -0.04 0.89 -0.45 1v86A11 PRO 53 HA -0.08 0.17 0.53 -0.51 4.44 4.54 1v86A11 PRO 53 HB2 -0.04 -0.18 0.01 -0.04 2.28 2.03 1v86A11 PRO 53 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 1v86A11 PRO 53 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 1v86A11 PRO 53 HG3 0.03 0.12 0.10 -0.04 2.03 2.23 1v86A11 PRO 53 HD2 0.03 0.12 0.16 -0.04 3.68 3.95 1v86A11 PRO 53 HD3 0.08 0.24 0.23 -0.04 3.65 4.16 1v86A11 PRO 54 HA -0.10 0.14 0.48 -0.51 4.44 4.46 1v86A11 PRO 54 HB2 -0.07 0.04 -0.01 -0.04 2.28 2.19 1v86A11 PRO 54 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 1v86A11 PRO 54 HG2 -0.11 0.04 0.08 -0.04 2.03 1.99 1v86A11 PRO 54 HG3 -0.20 0.06 0.04 -0.04 2.03 1.89 1v86A11 PRO 54 HD2 -0.12 0.06 0.23 -0.04 3.68 3.80 1v86A11 PRO 54 HD3 -0.26 0.25 0.22 -0.04 3.65 3.82 1v86A11 ALA 55 H -0.06 0.14 -0.04 -0.55 8.40 7.89 1v86A11 ALA 55 HA -0.04 0.08 0.40 -0.75 4.34 4.03 1v86A11 ALA 55 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1v86A11 MET 56 H -0.05 0.07 -0.75 -0.55 8.47 7.19 1v86A11 MET 56 HA -0.01 0.21 0.85 -0.75 4.52 4.81 1v86A11 MET 56 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1v86A11 MET 56 HB3 0.01 0.02 0.23 -0.04 2.03 2.24 1v86A11 MET 56 HG2 0.01 -0.01 -0.14 -0.04 2.63 2.45 1v86A11 MET 56 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.53 1v86A11 MET 56 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 1v86A11 GLN 57 H -0.06 0.45 -0.37 -0.55 8.47 7.95 1v86A11 GLN 57 HA -0.17 0.28 1.00 -0.75 4.36 4.72 1v86A11 GLN 57 HB2 -0.10 0.14 0.21 -0.04 2.15 2.36 1v86A11 GLN 57 HB3 -0.12 -0.11 -0.04 -0.04 2.02 1.71 1v86A11 GLN 57 HG2 -0.36 0.03 -0.01 -0.04 2.40 2.02 1v86A11 GLN 57 HG3 -0.20 0.28 -0.21 -0.04 2.39 2.22 1v86A11 GLN 57 HE21 -0.14 0.15 -0.35 -0.04 6.97 6.59 1v86A11 GLN 57 HE22 -0.09 -0.10 -0.07 -0.04 7.69 7.39 1v86A11 LYS 58 H -0.12 0.12 0.13 -0.55 8.42 8.00 1v86A11 LYS 58 HA -0.03 0.19 0.93 -0.75 4.32 4.66 1v86A11 LYS 58 HB2 -0.01 0.05 -0.12 -0.04 1.87 1.76 1v86A11 LYS 58 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 1v86A11 LYS 58 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1v86A11 LYS 58 HG3 0.01 0.00 -0.25 -0.04 1.46 1.17 1v86A11 LYS 58 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 1v86A11 LYS 58 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1v86A11 LYS 58 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1v86A11 LYS 58 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 1v86A11 VAL 59 H -0.03 0.21 -0.01 -0.55 8.24 7.86 1v86A11 VAL 59 HA -0.01 0.11 0.66 -0.75 4.13 4.13 1v86A11 VAL 59 HB -0.01 0.02 0.22 -0.04 2.12 2.31 1v86A11 VAL 59 HG13 0.00 0.00 -0.04 -0.04 0.97 0.90 1v86A11 VAL 59 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.82 1v86A11 MET 60 H 0.03 0.39 0.19 -0.55 8.47 8.53 1v86A11 MET 60 HA 0.04 0.14 0.72 -0.75 4.52 4.66 1v86A11 MET 60 HB2 0.02 0.06 -0.17 -0.04 2.15 2.02 1v86A11 MET 60 HB3 0.03 -0.07 -0.12 -0.04 2.03 1.84 1v86A11 MET 60 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 1v86A11 MET 60 HG3 0.01 0.10 -0.18 -0.04 2.56 2.45 1v86A11 MET 60 HE3 0.00 -0.02 -0.17 -0.04 2.10 1.88 1v86A11 TYR 61 H 0.11 0.54 0.09 -0.55 8.29 8.48 1v86A11 TYR 61 HA 0.00 0.10 1.00 -0.75 4.56 4.92 1v86A11 TYR 61 HB2 0.00 0.09 0.05 -0.04 3.06 3.16 1v86A11 TYR 61 HB3 -0.00 0.00 0.12 -0.04 2.98 3.06 1v86A11 TYR 61 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 1v86A11 TYR 61 HE2 0.00 0.04 0.05 -0.04 6.85 6.90 1v86A11 LYS 62 H 0.07 0.16 0.05 -0.55 8.42 8.15 1v86A11 LYS 62 HA -0.05 -0.02 0.31 -0.75 4.32 3.80 1v86A11 LYS 62 HB2 -0.63 0.06 -0.30 -0.04 1.87 0.97 1v86A11 LYS 62 HB3 -0.25 0.03 0.22 -0.04 1.79 1.75 1v86A11 LYS 62 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 1v86A11 LYS 62 HG3 0.08 -0.03 0.02 -0.04 1.46 1.50 1v86A11 LYS 62 HD2 -0.07 0.02 0.06 -0.04 1.69 1.67 1v86A11 LYS 62 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1v86A11 LYS 62 HE2 0.07 -0.02 0.02 -0.04 2.99 3.02 1v86A11 LYS 62 HE3 0.12 0.01 0.00 -0.04 2.99 3.08 1v86A11 GLY 63 H -0.05 -0.07 -0.75 -0.55 8.43 7.01 1v86A11 GLY 63 HA2 -0.05 -0.08 0.27 -0.51 4.01 3.64 1v86A11 GLY 63 HA3 -0.09 0.24 0.58 -0.51 4.01 4.23 1v86A11 LEU 64 H -0.02 0.08 0.11 -0.55 8.37 7.99 1v86A11 LEU 64 HA -0.00 0.03 0.44 -0.75 4.35 4.07 1v86A11 LEU 64 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.70 1v86A11 LEU 64 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.59 1v86A11 LEU 64 HG -0.01 0.00 0.04 -0.04 1.64 1.63 1v86A11 LEU 64 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1v86A11 LEU 64 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1v86A11 VAL 65 H 0.01 0.24 0.24 -0.55 8.24 8.18 1v86A11 VAL 65 HA 0.02 0.31 0.96 -0.75 4.13 4.66 1v86A11 VAL 65 HB 0.03 0.07 0.09 -0.04 2.12 2.27 1v86A11 VAL 65 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1v86A11 VAL 65 HG23 0.09 0.05 -0.12 -0.04 0.95 0.93 1v86A11 PRO 66 HA 0.00 0.05 0.59 -0.51 4.44 4.57 1v86A11 PRO 66 HB2 0.00 -0.12 0.04 -0.04 2.28 2.16 1v86A11 PRO 66 HB3 -0.00 0.06 0.06 -0.04 2.02 2.11 1v86A11 PRO 66 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1v86A11 PRO 66 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 1v86A11 PRO 66 HD2 0.01 0.13 0.22 -0.04 3.68 4.00 1v86A11 PRO 66 HD3 0.00 0.41 0.18 -0.04 3.65 4.20 1v86A11 GLU 67 H -0.00 0.24 0.21 -0.55 8.60 8.51 1v86A11 GLU 67 HA 0.00 0.03 0.31 -0.75 4.29 3.87 1v86A11 GLU 67 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1v86A11 GLU 67 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.89 1v86A11 GLU 67 HG2 -0.00 0.12 -0.27 -0.04 2.34 2.15 1v86A11 GLU 67 HG3 -0.01 0.09 0.07 -0.04 2.34 2.45 1v86A11 ASP 68 H -0.00 0.03 -0.51 -0.55 8.40 7.37 1v86A11 ASP 68 HA -0.00 0.13 0.55 -0.75 4.63 4.55 1v86A11 ASP 68 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.65 1v86A11 ASP 68 HB3 -0.00 0.06 -0.07 -0.04 2.70 2.64 1v86A11 LYS 69 H 0.00 0.49 -0.38 -0.55 8.42 7.97 1v86A11 LYS 69 HA 0.00 0.14 0.86 -0.75 4.32 4.57 1v86A11 LYS 69 HB2 0.01 0.08 -0.00 -0.04 1.87 1.91 1v86A11 LYS 69 HB3 0.01 0.00 -0.07 -0.04 1.79 1.69 1v86A11 LYS 69 HG2 0.00 0.19 -0.43 -0.04 1.46 1.17 1v86A11 LYS 69 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.16 1v86A11 LYS 69 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1v86A11 LYS 69 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1v86A11 LYS 69 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1v86A11 LYS 69 HE3 0.00 0.15 -0.06 -0.04 2.99 3.04 1v86A11 THR 70 H 0.01 0.14 0.12 -0.55 8.28 8.00 1v86A11 THR 70 HA 0.01 -0.08 0.64 -0.75 4.39 4.21 1v86A11 THR 70 HB 0.01 0.24 -0.02 -0.04 4.32 4.50 1v86A11 THR 70 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 1v86A11 LEU 71 H 0.01 0.65 0.16 -0.55 8.37 8.64 1v86A11 LEU 71 HA 0.03 0.13 0.32 -0.75 4.35 4.08 1v86A11 LEU 71 HB2 0.01 -0.00 0.14 -0.04 1.64 1.75 1v86A11 LEU 71 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 1v86A11 LEU 71 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 1v86A11 LEU 71 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1v86A11 LEU 71 HD23 0.01 0.00 -0.12 -0.04 0.89 0.73 1v86A11 ARG 72 H 0.01 0.45 0.03 -0.55 8.46 8.40 1v86A11 ARG 72 HA 0.02 0.11 0.41 -0.75 4.34 4.14 1v86A11 ARG 72 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 1v86A11 ARG 72 HB3 0.01 -0.00 -0.08 -0.04 1.80 1.69 1v86A11 ARG 72 HG2 0.01 0.04 0.17 -0.04 1.67 1.86 1v86A11 ARG 72 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 1v86A11 ARG 72 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1v86A11 ARG 72 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1v86A11 GLU 73 H 0.02 0.07 -1.08 -0.55 8.60 7.05 1v86A11 GLU 73 HA 0.01 0.16 0.73 -0.75 4.29 4.44 1v86A11 GLU 73 HB2 0.01 -0.11 0.11 -0.04 2.09 2.06 1v86A11 GLU 73 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1v86A11 GLU 73 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1v86A11 GLU 73 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 1v86A11 ILE 74 H 0.02 0.61 0.07 -0.55 8.25 8.41 1v86A11 ILE 74 HA 0.01 0.06 0.57 -0.75 4.18 4.07 1v86A11 ILE 74 HB 0.02 -0.01 0.15 -0.04 1.89 2.02 1v86A11 ILE 74 HG12 0.05 -0.14 -0.13 -0.04 1.49 1.22 1v86A11 ILE 74 HG13 0.06 0.24 -0.21 -0.04 1.21 1.26 1v86A11 ILE 74 HG23 0.02 -0.08 -0.16 -0.04 0.93 0.67 1v86A11 ILE 74 HD13 0.11 0.01 -0.10 -0.04 0.88 0.85 1v86A11 LYS 75 H 0.03 -0.00 -0.85 -0.55 8.42 7.04 1v86A11 LYS 75 HA 0.03 -0.02 0.23 -0.75 4.32 3.81 1v86A11 LYS 75 HB2 0.01 0.22 0.42 -0.04 1.87 2.47 1v86A11 LYS 75 HB3 0.02 -0.09 0.06 -0.04 1.79 1.73 1v86A11 LYS 75 HG2 0.00 -0.07 -0.10 -0.04 1.46 1.26 1v86A11 LYS 75 HG3 0.01 0.05 -0.49 -0.04 1.46 1.00 1v86A11 LYS 75 HD2 -0.01 0.13 -0.23 -0.04 1.69 1.55 1v86A11 LYS 75 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 1v86A11 LYS 75 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1v86A11 LYS 75 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1v86A11 VAL 76 H 0.05 0.15 0.05 -0.55 8.24 7.94 1v86A11 VAL 76 HA 0.16 0.19 0.79 -0.75 4.13 4.52 1v86A11 VAL 76 HB 0.04 -0.21 -0.39 -0.04 2.12 1.52 1v86A11 VAL 76 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.78 1v86A11 VAL 76 HG23 0.12 0.06 -0.34 -0.04 0.95 0.75 1v86A11 THR 77 H 0.02 0.21 0.06 -0.55 8.28 8.03 1v86A11 THR 77 HA 0.01 0.13 0.61 -0.75 4.39 4.39 1v86A11 THR 77 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 1v86A11 THR 77 HG23 0.04 0.09 -0.43 -0.04 1.22 0.88 1v86A11 SER 78 H 0.00 0.17 0.13 -0.55 8.46 8.22 1v86A11 SER 78 HA -0.02 0.16 0.79 -0.75 4.49 4.67 1v86A11 SER 78 HB2 -0.00 0.05 0.23 -0.04 3.95 4.19 1v86A11 SER 78 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.03 1v86A11 GLY 79 H -0.04 0.82 0.46 -0.55 8.43 9.12 1v86A11 GLY 79 HA2 -0.03 -0.04 0.17 -0.51 4.01 3.60 1v86A11 GLY 79 HA3 -0.02 0.17 0.83 -0.51 4.01 4.48 1v86A11 ALA 80 H -0.11 0.22 0.24 -0.55 8.40 8.20 1v86A11 ALA 80 HA -0.37 0.09 0.59 -0.75 4.34 3.89 1v86A11 ALA 80 HB3 -0.45 0.01 0.12 -0.04 1.41 1.04 1v86A11 LYS 81 H -0.32 0.14 0.22 -0.55 8.42 7.92 1v86A11 LYS 81 HA -0.10 0.05 0.56 -0.75 4.32 4.07 1v86A11 LYS 81 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1v86A11 LYS 81 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 1v86A11 LYS 81 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.40 1v86A11 LYS 81 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.46 1v86A11 LYS 81 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 1v86A11 LYS 81 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1v86A11 LYS 81 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1v86A11 LYS 81 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1v86A11 ILE 82 H -0.03 0.29 0.29 -0.55 8.25 8.24 1v86A11 ILE 82 HA 0.01 0.15 0.87 -0.75 4.18 4.46 1v86A11 ILE 82 HB -0.03 0.05 0.18 -0.04 1.89 2.05 1v86A11 ILE 82 HG12 -0.17 0.05 -0.83 -0.04 1.49 0.51 1v86A11 ILE 82 HG13 -0.08 -0.07 -0.19 -0.04 1.21 0.83 1v86A11 ILE 82 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1v86A11 ILE 82 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1v86A11 MET 83 H 0.05 0.33 0.21 -0.55 8.47 8.52 1v86A11 MET 83 HA 0.07 0.30 1.13 -0.75 4.52 5.27 1v86A11 MET 83 HB2 0.06 0.04 0.23 -0.04 2.15 2.44 1v86A11 MET 83 HB3 0.07 0.03 0.02 -0.04 2.03 2.11 1v86A11 MET 83 HG2 0.06 0.03 -0.04 -0.04 2.63 2.63 1v86A11 MET 83 HG3 0.06 -0.06 -0.05 -0.04 2.56 2.46 1v86A11 MET 83 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.05 1v86A11 VAL 84 H 0.14 0.69 0.49 -0.55 8.24 9.01 1v86A11 VAL 84 HA -0.06 0.22 0.95 -0.75 4.13 4.48 1v86A11 VAL 84 HB -0.31 -0.04 0.02 -0.04 2.12 1.75 1v86A11 VAL 84 HG13 -0.63 0.00 0.03 -0.04 0.97 0.33 1v86A11 VAL 84 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.59 1v86A11 VAL 85 H -0.08 0.13 0.27 -0.55 8.24 8.01 1v86A11 VAL 85 HA 0.34 0.18 0.83 -0.75 4.13 4.73 1v86A11 VAL 85 HB 0.09 0.03 -0.20 -0.04 2.12 2.00 1v86A11 VAL 85 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1v86A11 VAL 85 HG23 0.10 -0.01 0.04 -0.04 0.95 1.04 1v86A11 GLY 86 H 0.29 0.21 0.19 -0.55 8.43 8.57 1v86A11 GLY 86 HA2 0.17 -0.00 0.30 -0.51 4.01 3.96 1v86A11 GLY 86 HA3 0.28 0.29 0.87 -0.51 4.01 4.94 1v86A11 SER 87 H 0.29 0.24 0.17 -0.55 8.46 8.61 1v86A11 SER 87 HA 0.07 0.17 1.04 -0.75 4.49 5.01 1v86A11 SER 87 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 1v86A11 SER 87 HB3 0.07 -0.04 -0.01 -0.04 3.93 3.91 1v86A11 THR 88 H -0.11 0.08 0.16 -0.55 8.28 7.86 1v86A11 THR 88 HA -0.10 0.08 0.53 -0.75 4.39 4.14 1v86A11 THR 88 HB -0.15 -0.02 0.13 -0.04 4.32 4.24 1v86A11 THR 88 HG23 -0.17 -0.01 0.02 -0.04 1.22 1.02 1v86A11 ILE 89 H 0.18 0.14 0.10 -0.55 8.25 8.12 1v86A11 ILE 89 HA 0.10 0.00 0.38 -0.75 4.18 3.91 1v86A11 ILE 89 HB 0.03 0.24 0.15 -0.04 1.89 2.27 1v86A11 ILE 89 HG12 0.02 0.00 -0.03 -0.04 1.49 1.43 1v86A11 ILE 89 HG13 0.03 -0.01 -0.09 -0.04 1.21 1.10 1v86A11 ILE 89 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 1v86A11 ILE 89 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1v86A11 SER 90 H 0.09 0.17 -0.04 -0.55 8.46 8.14 1v86A11 SER 90 HA 0.06 0.03 0.42 -0.75 4.49 4.25 1v86A11 SER 90 HB2 0.12 -0.02 -0.10 -0.04 3.95 3.91 1v86A11 SER 90 HB3 0.07 -0.06 0.14 -0.04 3.93 4.04 1v86A11 GLY 91 H 0.04 0.14 -0.04 -0.55 8.43 8.03 1v86A11 GLY 91 HA2 0.04 0.17 0.54 -0.51 4.01 4.24 1v86A11 GLY 91 HA3 0.05 0.05 0.38 -0.51 4.01 3.98 1v86A11 PRO 92 HA 0.02 0.06 0.53 -0.51 4.44 4.54 1v86A11 PRO 92 HB2 0.01 0.03 0.21 -0.04 2.28 2.49 1v86A11 PRO 92 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1v86A11 PRO 92 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1v86A11 PRO 92 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1v86A11 PRO 92 HD2 0.02 0.18 0.09 -0.04 3.68 3.94 1v86A11 PRO 92 HD3 0.03 0.07 0.03 -0.04 3.65 3.74 1v86A11 SER 93 H 0.02 0.58 -0.06 -0.55 8.46 8.45 1v86A11 SER 93 HA 0.02 0.02 0.29 -0.75 4.49 4.06 1v86A11 SER 93 HB2 0.01 0.12 -0.45 -0.04 3.95 3.59 1v86A11 SER 93 HB3 0.01 -0.11 0.10 -0.04 3.93 3.89 1v86A11 SER 94 H 0.01 -0.04 0.12 -0.55 8.46 8.01 1v86A11 SER 94 HA 0.01 0.29 0.91 -0.75 4.49 4.94 1v86A11 SER 94 HB2 0.02 0.06 -0.13 -0.04 3.95 3.86 1v86A11 SER 94 HB3 0.01 -0.11 0.09 -0.04 3.93 3.88 1v86A11 GLY 95 H 0.01 0.05 0.09 -0.55 8.43 8.04 1v86A11 GLY 95 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 1v86A11 GLY 95 HA3 0.01 0.21 0.46 -0.51 4.01 4.18