============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 12 1.040 -3.929 -1.550 2.329 -99.200 -91.000 TRP6 12 1.020 -3.544 -3.836 2.771 -99.200 -91.000 PHE 30 1.000 8.659 7.118 0.991 -99.200 -91.000 TYR 35 0.840 -0.028 -5.982 7.887 -99.200 -91.000 TYR 75 0.840 12.107 -0.069 -10.564 -99.200 -91.000 HIS 98 0.900 5.051 10.941 -11.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d92A3 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2d92A3 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2d92A3 SER 2 H 0.01 0.20 0.11 -0.55 8.46 8.23 2d92A3 SER 2 HA 0.01 0.13 0.72 -0.75 4.49 4.59 2d92A3 SER 2 HB2 0.01 0.06 -0.24 -0.04 3.95 3.74 2d92A3 SER 2 HB3 0.01 -0.04 -0.09 -0.04 3.93 3.78 2d92A3 SER 3 H 0.01 0.23 0.15 -0.55 8.46 8.30 2d92A3 SER 3 HA 0.01 0.20 0.80 -0.75 4.49 4.75 2d92A3 SER 3 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2d92A3 SER 3 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2d92A3 GLY 4 H 0.01 0.15 0.08 -0.55 8.43 8.12 2d92A3 GLY 4 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2d92A3 GLY 4 HA3 0.01 0.11 0.62 -0.51 4.01 4.24 2d92A3 SER 5 H 0.01 0.43 0.20 -0.55 8.46 8.56 2d92A3 SER 5 HA 0.01 0.09 0.65 -0.75 4.49 4.49 2d92A3 SER 5 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2d92A3 SER 5 HB3 0.01 -0.01 -0.22 -0.04 3.93 3.66 2d92A3 SER 6 H 0.02 0.12 0.07 -0.55 8.46 8.12 2d92A3 SER 6 HA 0.02 -0.02 0.32 -0.75 4.49 4.05 2d92A3 SER 6 HB2 0.03 0.04 -0.02 -0.04 3.95 3.96 2d92A3 SER 6 HB3 0.03 0.00 -0.10 -0.04 3.93 3.82 2d92A3 GLY 7 H 0.03 -0.02 0.17 -0.55 8.43 8.06 2d92A3 GLY 7 HA2 0.03 0.14 0.65 -0.51 4.01 4.32 2d92A3 GLY 7 HA3 0.02 0.05 0.28 -0.51 4.01 3.86 2d92A3 GLU 8 H 0.02 0.01 0.16 -0.55 8.60 8.25 2d92A3 GLU 8 HA 0.03 0.04 0.37 -0.75 4.29 3.98 2d92A3 GLU 8 HB2 0.02 -0.06 0.08 -0.04 2.09 2.10 2d92A3 GLU 8 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 2d92A3 GLU 8 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 2d92A3 GLU 8 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 2d92A3 LEU 9 H 0.06 0.18 0.16 -0.55 8.37 8.22 2d92A3 LEU 9 HA 0.11 0.08 0.97 -0.75 4.35 4.75 2d92A3 LEU 9 HB2 0.11 0.13 -0.03 -0.04 1.64 1.81 2d92A3 LEU 9 HB3 0.13 0.03 0.08 -0.04 1.64 1.84 2d92A3 LEU 9 HG 0.48 -0.15 -0.18 -0.04 1.64 1.75 2d92A3 LEU 9 HD13 0.34 0.00 -0.01 -0.04 0.93 1.22 2d92A3 LEU 9 HD23 0.16 0.01 -0.13 -0.04 0.89 0.89 2d92A3 ALA 10 H 0.04 0.05 0.13 -0.55 8.40 8.08 2d92A3 ALA 10 HA 0.02 0.29 0.89 -0.75 4.34 4.79 2d92A3 ALA 10 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 2d92A3 LEU 11 H -0.12 -0.06 0.13 -0.55 8.37 7.77 2d92A3 LEU 11 HA -0.45 0.03 0.36 -0.75 4.35 3.53 2d92A3 LEU 11 HB2 -0.76 -0.09 0.10 -0.04 1.64 0.85 2d92A3 LEU 11 HB3 -2.33 0.07 -0.03 -0.04 1.64 -0.68 2d92A3 LEU 11 HG -0.32 -0.06 0.11 -0.04 1.64 1.33 2d92A3 LEU 11 HD13 -0.51 -0.00 0.02 -0.04 0.93 0.40 2d92A3 LEU 11 HD23 -0.49 0.02 0.07 -0.04 0.89 0.45 2d92A3 TRP 12 H 0.20 -0.10 -0.58 -0.55 7.97 6.94 2d92A3 TRP 12 HA -0.04 0.40 1.02 -0.75 4.62 5.25 2d92A3 TRP 12 HB2 -0.03 -0.06 -0.15 -0.04 3.23 2.95 2d92A3 TRP 12 HB3 -0.03 -0.04 -0.08 -0.04 3.23 3.04 2d92A3 TRP 12 HD1 -0.05 0.23 -0.16 -0.04 7.22 7.20 2d92A3 TRP 12 HE1 -0.10 0.22 0.03 -0.04 10.20 10.31 2d92A3 TRP 12 HE3 -0.05 -0.01 -0.12 -0.04 7.59 7.37 2d92A3 TRP 12 HZ2 -0.32 0.01 -0.11 -0.04 7.44 6.98 2d92A3 TRP 12 HZ3 -0.06 -0.03 -0.06 -0.04 7.13 6.94 2d92A3 TRP 12 HH2 -0.22 -0.02 -0.12 -0.04 7.19 6.79 2d92A3 SER 13 H 0.21 0.27 0.15 -0.55 8.46 8.55 2d92A3 SER 13 HA 0.07 0.25 0.81 -0.75 4.49 4.86 2d92A3 SER 13 HB2 0.07 -0.03 0.23 -0.04 3.95 4.19 2d92A3 SER 13 HB3 0.04 -0.13 0.10 -0.04 3.93 3.90 2d92A3 PRO 14 HA 0.04 0.08 0.36 -0.51 4.44 4.41 2d92A3 PRO 14 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 2d92A3 PRO 14 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2d92A3 PRO 14 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 2d92A3 PRO 14 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2d92A3 PRO 14 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 2d92A3 PRO 14 HD3 0.04 0.28 0.26 -0.04 3.65 4.19 2d92A3 GLU 15 H 0.03 0.02 -0.83 -0.55 8.60 7.27 2d92A3 GLU 15 HA 0.01 0.15 0.93 -0.75 4.29 4.62 2d92A3 GLU 15 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 2d92A3 GLU 15 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.92 2d92A3 GLU 15 HG2 0.03 -0.05 0.15 -0.04 2.34 2.42 2d92A3 GLU 15 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2d92A3 VAL 16 H -0.00 0.17 0.13 -0.55 8.24 7.98 2d92A3 VAL 16 HA -0.00 0.34 0.94 -0.75 4.13 4.65 2d92A3 VAL 16 HB -0.02 0.02 -0.01 -0.04 2.12 2.07 2d92A3 VAL 16 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.93 2d92A3 VAL 16 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2d92A3 LYS 17 H -0.01 0.40 0.34 -0.55 8.42 8.61 2d92A3 LYS 17 HA -0.00 0.19 0.95 -0.75 4.32 4.70 2d92A3 LYS 17 HB2 0.00 0.05 -0.04 -0.04 1.87 1.84 2d92A3 LYS 17 HB3 0.00 0.05 -0.03 -0.04 1.79 1.77 2d92A3 LYS 17 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 2d92A3 LYS 17 HG3 -0.01 -0.13 0.10 -0.04 1.46 1.38 2d92A3 LYS 17 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.56 2d92A3 LYS 17 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2d92A3 LYS 17 HE2 -0.01 -0.13 -0.06 -0.04 2.99 2.75 2d92A3 LYS 17 HE3 -0.01 0.24 0.01 -0.04 2.99 3.19 2d92A3 ILE 18 H 0.00 0.19 0.12 -0.55 8.25 8.02 2d92A3 ILE 18 HA 0.01 0.18 0.72 -0.75 4.18 4.34 2d92A3 ILE 18 HB 0.00 0.01 0.10 -0.04 1.89 1.97 2d92A3 ILE 18 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 2d92A3 ILE 18 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.07 2d92A3 ILE 18 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.65 2d92A3 ILE 18 HD13 -0.00 0.01 -0.27 -0.04 0.88 0.58 2d92A3 VAL 19 H 0.01 0.64 0.29 -0.55 8.24 8.63 2d92A3 VAL 19 HA 0.02 0.14 0.82 -0.75 4.13 4.36 2d92A3 VAL 19 HB -0.04 0.03 0.08 -0.04 2.12 2.15 2d92A3 VAL 19 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 2d92A3 VAL 19 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.61 2d92A3 GLU 20 H 0.03 0.20 0.11 -0.55 8.60 8.38 2d92A3 GLU 20 HA -0.04 0.16 0.62 -0.75 4.29 4.27 2d92A3 GLU 20 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 2d92A3 GLU 20 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 2d92A3 GLU 20 HG2 -0.10 -0.02 -0.09 -0.04 2.34 2.09 2d92A3 GLU 20 HG3 0.19 -0.01 -0.14 -0.04 2.34 2.35 2d92A3 LEU 21 H -0.04 0.68 0.37 -0.55 8.37 8.83 2d92A3 LEU 21 HA 0.00 0.17 0.92 -0.75 4.35 4.69 2d92A3 LEU 21 HB2 0.03 0.10 0.15 -0.04 1.64 1.88 2d92A3 LEU 21 HB3 0.08 -0.04 -0.15 -0.04 1.64 1.49 2d92A3 LEU 21 HG -0.04 0.04 -0.21 -0.04 1.64 1.39 2d92A3 LEU 21 HD13 -0.01 -0.05 -0.15 -0.04 0.93 0.68 2d92A3 LEU 21 HD23 0.00 0.04 -0.08 -0.04 0.89 0.82 2d92A3 VAL 22 H 0.01 0.19 0.08 -0.55 8.24 7.97 2d92A3 VAL 22 HA -0.02 0.16 0.49 -0.75 4.13 4.01 2d92A3 VAL 22 HB 0.00 -0.02 0.13 -0.04 2.12 2.20 2d92A3 VAL 22 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 2d92A3 VAL 22 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 2d92A3 LYS 23 H -0.00 0.87 0.20 -0.55 8.42 8.93 2d92A3 LYS 23 HA 0.01 0.00 0.39 -0.75 4.32 3.97 2d92A3 LYS 23 HB2 0.01 0.02 -0.02 -0.04 1.87 1.85 2d92A3 LYS 23 HB3 -0.00 -0.07 0.18 -0.04 1.79 1.86 2d92A3 LYS 23 HG2 -0.01 -0.04 -0.20 -0.04 1.46 1.16 2d92A3 LYS 23 HG3 -0.02 -0.12 -0.08 -0.04 1.46 1.20 2d92A3 LYS 23 HD2 -0.02 -0.12 -0.12 -0.04 1.69 1.39 2d92A3 LYS 23 HD3 -0.01 0.24 -0.33 -0.04 1.68 1.54 2d92A3 LYS 23 HE2 -0.02 -0.03 -0.25 -0.04 2.99 2.65 2d92A3 LYS 23 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.78 2d92A3 ASP 24 H -0.00 0.44 0.30 -0.55 8.40 8.59 2d92A3 ASP 24 HA -0.00 0.19 0.82 -0.75 4.63 4.89 2d92A3 ASP 24 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 2d92A3 ASP 24 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.75 2d92A3 CYS 25 H -0.01 0.15 0.18 -0.55 8.50 8.27 2d92A3 CYS 25 HA -0.01 0.13 0.37 -0.75 4.58 4.32 2d92A3 CYS 25 HB2 -0.01 -0.05 0.12 -0.04 2.97 2.99 2d92A3 CYS 25 HB3 -0.01 0.06 0.06 -0.04 2.97 3.04 2d92A3 LYS 26 H -0.01 -0.02 -0.24 -0.55 8.42 7.60 2d92A3 LYS 26 HA -0.02 0.11 0.50 -0.75 4.32 4.15 2d92A3 LYS 26 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 2d92A3 LYS 26 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.75 2d92A3 LYS 26 HG2 -0.01 -0.12 0.00 -0.04 1.46 1.28 2d92A3 LYS 26 HG3 -0.03 0.16 -0.29 -0.04 1.46 1.26 2d92A3 LYS 26 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 2d92A3 LYS 26 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 2d92A3 LYS 26 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2d92A3 LYS 26 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2d92A3 GLY 27 H -0.02 0.08 -0.43 -0.55 8.43 7.51 2d92A3 GLY 27 HA2 -0.04 0.14 0.26 -0.51 4.01 3.86 2d92A3 GLY 27 HA3 -0.06 0.18 0.94 -0.51 4.01 4.56 2d92A3 LEU 28 H -0.14 0.22 0.14 -0.55 8.37 8.04 2d92A3 LEU 28 HA -0.03 0.11 0.66 -0.75 4.35 4.34 2d92A3 LEU 28 HB2 -0.53 0.13 0.10 -0.04 1.64 1.30 2d92A3 LEU 28 HB3 -0.74 -0.29 0.17 -0.04 1.64 0.74 2d92A3 LEU 28 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 2d92A3 LEU 28 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.85 2d92A3 LEU 28 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.78 2d92A3 GLY 29 H 0.03 0.08 0.11 -0.55 8.43 8.10 2d92A3 GLY 29 HA2 -0.05 0.36 0.81 -0.51 4.01 4.63 2d92A3 GLY 29 HA3 0.04 -0.19 0.42 -0.51 4.01 3.77 2d92A3 PHE 30 H -0.50 0.25 0.06 -0.55 8.34 7.60 2d92A3 PHE 30 HA 0.01 0.10 1.03 -0.75 4.62 5.01 2d92A3 PHE 30 HB2 0.01 0.14 0.05 -0.04 3.15 3.31 2d92A3 PHE 30 HB3 0.01 -0.11 -0.08 -0.04 3.06 2.83 2d92A3 PHE 30 HD2 0.00 -0.05 -0.21 -0.04 7.28 6.97 2d92A3 PHE 30 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.27 2d92A3 PHE 30 HZ -0.01 0.09 -0.07 -0.04 7.32 7.29 2d92A3 SER 31 H 0.19 0.60 0.34 -0.55 8.46 9.04 2d92A3 SER 31 HA 0.00 0.26 0.94 -0.75 4.49 4.93 2d92A3 SER 31 HB2 0.06 -0.05 0.07 -0.04 3.95 4.00 2d92A3 SER 31 HB3 0.05 0.03 0.10 -0.04 3.93 4.07 2d92A3 ILE 32 H 0.05 0.29 0.24 -0.55 8.25 8.27 2d92A3 ILE 32 HA 0.10 0.05 0.95 -0.75 4.18 4.53 2d92A3 ILE 32 HB 0.07 0.03 0.01 -0.04 1.89 1.96 2d92A3 ILE 32 HG12 0.07 0.02 -0.21 -0.04 1.49 1.32 2d92A3 ILE 32 HG13 0.03 -0.03 0.04 -0.04 1.21 1.21 2d92A3 ILE 32 HG23 0.18 0.05 -0.18 -0.04 0.93 0.94 2d92A3 ILE 32 HD13 0.03 0.01 -0.23 -0.04 0.88 0.65 2d92A3 LEU 33 H 0.08 0.45 0.36 -0.55 8.37 8.71 2d92A3 LEU 33 HA 0.04 0.15 0.81 -0.75 4.35 4.60 2d92A3 LEU 33 HB2 0.05 0.01 0.15 -0.04 1.64 1.81 2d92A3 LEU 33 HB3 0.06 -0.02 -0.20 -0.04 1.64 1.44 2d92A3 LEU 33 HG 0.12 0.06 -0.47 -0.04 1.64 1.31 2d92A3 LEU 33 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 2d92A3 LEU 33 HD23 0.15 -0.04 -0.11 -0.04 0.89 0.84 2d92A3 ASP 34 H 0.04 0.17 0.19 -0.55 8.40 8.25 2d92A3 ASP 34 HA 0.07 0.19 0.91 -0.75 4.63 5.05 2d92A3 ASP 34 HB2 0.03 0.10 0.05 -0.04 2.71 2.86 2d92A3 ASP 34 HB3 0.02 -0.18 0.12 -0.04 2.70 2.63 2d92A3 TYR 35 H 0.17 0.64 0.34 -0.55 8.29 8.89 2d92A3 TYR 35 HA 0.07 0.18 0.95 -0.75 4.56 5.00 2d92A3 TYR 35 HB2 0.13 -0.03 0.00 -0.04 3.06 3.12 2d92A3 TYR 35 HB3 0.17 -0.02 -0.01 -0.04 2.98 3.09 2d92A3 TYR 35 HD2 0.15 -0.01 -0.15 -0.04 7.15 7.10 2d92A3 TYR 35 HE2 0.06 0.05 -0.01 -0.04 6.85 6.91 2d92A3 GLN 36 H -0.04 0.20 0.15 -0.55 8.47 8.23 2d92A3 GLN 36 HA 0.15 0.28 1.13 -0.75 4.36 5.17 2d92A3 GLN 36 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 2d92A3 GLN 36 HB3 0.06 0.11 -0.01 -0.04 2.02 2.13 2d92A3 GLN 36 HG2 0.05 0.15 -0.02 -0.04 2.40 2.54 2d92A3 GLN 36 HG3 0.02 -0.11 -0.23 -0.04 2.39 2.02 2d92A3 GLN 36 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2d92A3 GLN 36 HE22 -0.00 -0.07 -0.06 -0.04 7.69 7.52 2d92A3 ASP 37 H 0.17 0.46 0.22 -0.55 8.40 8.70 2d92A3 ASP 37 HA 0.24 0.04 0.40 -0.75 4.63 4.56 2d92A3 ASP 37 HB2 0.15 0.07 0.13 -0.04 2.71 3.03 2d92A3 ASP 37 HB3 0.10 0.03 0.18 -0.04 2.70 2.97 2d92A3 PRO 38 HA 0.07 0.15 0.41 -0.51 4.44 4.55 2d92A3 PRO 38 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2d92A3 PRO 38 HB3 0.07 0.05 0.13 -0.04 2.02 2.23 2d92A3 PRO 38 HG2 0.03 0.00 0.06 -0.04 2.03 2.09 2d92A3 PRO 38 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2d92A3 PRO 38 HD2 0.11 0.02 0.25 -0.04 3.68 4.01 2d92A3 PRO 38 HD3 0.14 0.21 0.22 -0.04 3.65 4.18 2d92A3 LEU 39 H 0.07 -0.01 -0.29 -0.55 8.37 7.59 2d92A3 LEU 39 HA 0.03 0.23 0.83 -0.75 4.35 4.69 2d92A3 LEU 39 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 2d92A3 LEU 39 HB3 0.03 -0.00 0.05 -0.04 1.64 1.67 2d92A3 LEU 39 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 2d92A3 LEU 39 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2d92A3 LEU 39 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2d92A3 ASP 40 H 0.07 -0.06 -0.28 -0.55 8.40 7.58 2d92A3 ASP 40 HA 0.04 0.23 0.91 -0.75 4.63 5.05 2d92A3 ASP 40 HB2 0.05 -0.01 -0.15 -0.04 2.71 2.56 2d92A3 ASP 40 HB3 0.06 -0.02 0.14 -0.04 2.70 2.84 2d92A3 PRO 41 HA 0.04 0.18 0.41 -0.51 4.44 4.56 2d92A3 PRO 41 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 2d92A3 PRO 41 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 2d92A3 PRO 41 HG2 0.02 -0.01 0.04 -0.04 2.03 2.03 2d92A3 PRO 41 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 2d92A3 PRO 41 HD2 0.03 0.09 0.19 -0.04 3.68 3.94 2d92A3 PRO 41 HD3 0.03 0.23 -0.22 -0.04 3.65 3.65 2d92A3 THR 42 H 0.03 0.12 -0.22 -0.55 8.28 7.66 2d92A3 THR 42 HA 0.02 0.13 0.49 -0.75 4.39 4.27 2d92A3 THR 42 HB 0.02 0.01 0.14 -0.04 4.32 4.45 2d92A3 THR 42 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 2d92A3 ARG 43 H 0.04 0.26 -0.83 -0.55 8.46 7.38 2d92A3 ARG 43 HA 0.02 0.15 0.94 -0.75 4.34 4.70 2d92A3 ARG 43 HB2 0.05 0.00 0.04 -0.04 1.90 1.95 2d92A3 ARG 43 HB3 0.04 -0.01 -0.05 -0.04 1.80 1.73 2d92A3 ARG 43 HG2 0.02 0.05 0.02 -0.04 1.67 1.72 2d92A3 ARG 43 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.38 2d92A3 ARG 43 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.15 2d92A3 ARG 43 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2d92A3 SER 44 H 0.02 0.17 0.18 -0.55 8.46 8.28 2d92A3 SER 44 HA 0.08 0.34 1.18 -0.75 4.49 5.34 2d92A3 SER 44 HB2 0.04 -0.04 0.01 -0.04 3.95 3.93 2d92A3 SER 44 HB3 0.04 0.03 -0.08 -0.04 3.93 3.88 2d92A3 VAL 45 H 0.09 0.68 0.35 -0.55 8.24 8.81 2d92A3 VAL 45 HA -0.07 0.09 0.92 -0.75 4.13 4.32 2d92A3 VAL 45 HB -0.35 0.08 0.00 -0.04 2.12 1.81 2d92A3 VAL 45 HG13 -0.15 0.06 -0.19 -0.04 0.97 0.65 2d92A3 VAL 45 HG23 -0.13 -0.02 -0.09 -0.04 0.95 0.67 2d92A3 ILE 46 H -0.07 0.25 0.25 -0.55 8.25 8.13 2d92A3 ILE 46 HA 0.04 0.30 0.91 -0.75 4.18 4.67 2d92A3 ILE 46 HB -0.03 0.10 0.22 -0.04 1.89 2.14 2d92A3 ILE 46 HG12 -0.00 0.01 0.03 -0.04 1.49 1.49 2d92A3 ILE 46 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 2d92A3 ILE 46 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 2d92A3 ILE 46 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.65 2d92A3 VAL 47 H 0.09 0.40 0.36 -0.55 8.24 8.54 2d92A3 VAL 47 HA 0.02 0.21 0.99 -0.75 4.13 4.60 2d92A3 VAL 47 HB 0.18 -0.05 -0.19 -0.04 2.12 2.02 2d92A3 VAL 47 HG13 0.23 -0.01 -0.38 -0.04 0.97 0.76 2d92A3 VAL 47 HG23 0.23 0.02 -0.19 -0.04 0.95 0.96 2d92A3 ILE 48 H 0.08 0.64 0.14 -0.55 8.25 8.56 2d92A3 ILE 48 HA 0.08 0.16 0.62 -0.75 4.18 4.28 2d92A3 ILE 48 HB 0.04 -0.14 0.39 -0.04 1.89 2.14 2d92A3 ILE 48 HG12 -0.01 0.24 0.03 -0.04 1.49 1.72 2d92A3 ILE 48 HG13 -0.05 -0.07 0.05 -0.04 1.21 1.10 2d92A3 ILE 48 HG23 0.01 -0.05 -0.41 -0.04 0.93 0.45 2d92A3 ILE 48 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 2d92A3 ARG 49 H 0.10 0.32 0.17 -0.55 8.46 8.50 2d92A3 ARG 49 HA 0.09 0.04 0.19 -0.75 4.34 3.91 2d92A3 ARG 49 HB2 0.07 -0.03 -0.27 -0.04 1.90 1.64 2d92A3 ARG 49 HB3 0.09 -0.20 -0.29 -0.04 1.80 1.35 2d92A3 ARG 49 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.55 2d92A3 ARG 49 HG3 0.06 0.04 -0.36 -0.04 1.67 1.37 2d92A3 ARG 49 HD2 0.06 0.03 -0.07 -0.04 3.22 3.20 2d92A3 ARG 49 HD3 0.06 -0.02 -0.13 -0.04 3.22 3.08 2d92A3 SER 50 H 0.11 0.15 -0.05 -0.55 8.46 8.12 2d92A3 SER 50 HA 0.06 0.12 0.37 -0.75 4.49 4.29 2d92A3 SER 50 HB2 0.05 0.02 0.03 -0.04 3.95 4.00 2d92A3 SER 50 HB3 0.05 0.25 -0.17 -0.04 3.93 4.02 2d92A3 LEU 51 H 0.06 0.24 0.07 -0.55 8.37 8.19 2d92A3 LEU 51 HA 0.15 0.07 1.00 -0.75 4.35 4.81 2d92A3 LEU 51 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 2d92A3 LEU 51 HB3 0.07 -0.10 0.01 -0.04 1.64 1.58 2d92A3 LEU 51 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 2d92A3 LEU 51 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 2d92A3 LEU 51 HD23 0.02 -0.02 -0.44 -0.04 0.89 0.41 2d92A3 VAL 52 H 0.09 0.42 0.36 -0.55 8.24 8.56 2d92A3 VAL 52 HA 0.03 -0.01 0.32 -0.75 4.13 3.71 2d92A3 VAL 52 HB 0.03 -0.03 0.13 -0.04 2.12 2.20 2d92A3 VAL 52 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 2d92A3 VAL 52 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2d92A3 ALA 53 H 0.02 0.10 0.15 -0.55 8.40 8.12 2d92A3 ALA 53 HA 0.02 0.03 0.44 -0.75 4.34 4.07 2d92A3 ALA 53 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2d92A3 ASP 54 H 0.02 0.13 0.24 -0.55 8.40 8.25 2d92A3 ASP 54 HA 0.02 0.01 0.31 -0.75 4.63 4.22 2d92A3 ASP 54 HB2 0.01 -0.07 -0.27 -0.04 2.71 2.35 2d92A3 ASP 54 HB3 0.01 0.13 0.20 -0.04 2.70 3.00 2d92A3 GLY 55 H 0.04 0.51 -0.08 -0.55 8.43 8.35 2d92A3 GLY 55 HA2 0.03 0.18 0.53 -0.51 4.01 4.25 2d92A3 GLY 55 HA3 0.06 0.13 0.34 -0.51 4.01 4.03 2d92A3 VAL 56 H 0.05 0.26 0.07 -0.55 8.24 8.07 2d92A3 VAL 56 HA 0.05 0.13 0.31 -0.75 4.13 3.87 2d92A3 VAL 56 HB 0.14 -0.27 0.07 -0.04 2.12 2.03 2d92A3 VAL 56 HG13 0.08 0.09 -0.17 -0.04 0.97 0.93 2d92A3 VAL 56 HG23 0.03 0.06 0.11 -0.04 0.95 1.11 2d92A3 ALA 57 H 0.22 -0.08 -0.59 -0.55 8.40 7.40 2d92A3 ALA 57 HA 0.01 0.07 0.34 -0.75 4.34 4.00 2d92A3 ALA 57 HB3 0.05 0.02 -0.12 -0.04 1.41 1.33 2d92A3 GLU 58 H 0.06 0.12 -0.08 -0.55 8.60 8.16 2d92A3 GLU 58 HA 0.01 0.08 0.42 -0.75 4.29 4.05 2d92A3 GLU 58 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2d92A3 GLU 58 HB3 0.03 -0.04 0.09 -0.04 1.99 2.02 2d92A3 GLU 58 HG2 0.01 0.04 0.05 -0.04 2.34 2.41 2d92A3 GLU 58 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2d92A3 ARG 59 H 0.03 0.61 -0.26 -0.55 8.46 8.30 2d92A3 ARG 59 HA 0.02 0.00 0.23 -0.75 4.34 3.84 2d92A3 ARG 59 HB2 0.03 0.01 -0.01 -0.04 1.90 1.89 2d92A3 ARG 59 HB3 0.02 0.01 -0.08 -0.04 1.80 1.70 2d92A3 ARG 59 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.51 2d92A3 ARG 59 HG3 0.03 0.02 -0.62 -0.04 1.67 1.05 2d92A3 ARG 59 HD2 0.02 0.10 -0.07 -0.04 3.22 3.23 2d92A3 ARG 59 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 2d92A3 SER 60 H 0.02 0.38 -0.21 -0.55 8.46 8.11 2d92A3 SER 60 HA 0.01 0.01 0.39 -0.75 4.49 4.14 2d92A3 SER 60 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 2d92A3 SER 60 HB3 0.01 0.03 0.18 -0.04 3.93 4.10 2d92A3 GLY 61 H 0.00 0.22 -0.18 -0.55 8.43 7.93 2d92A3 GLY 61 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 2d92A3 GLY 61 HA3 0.00 0.14 0.69 -0.51 4.01 4.33 2d92A3 GLY 62 H -0.02 0.00 0.13 -0.55 8.43 8.00 2d92A3 GLY 62 HA2 -0.01 0.23 0.86 -0.51 4.01 4.58 2d92A3 GLY 62 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.64 2d92A3 LEU 63 H -0.05 0.01 0.14 -0.55 8.37 7.92 2d92A3 LEU 63 HA -0.07 0.14 0.61 -0.75 4.35 4.28 2d92A3 LEU 63 HB2 -0.15 -0.02 0.04 -0.04 1.64 1.47 2d92A3 LEU 63 HB3 -0.18 -0.01 -0.10 -0.04 1.64 1.32 2d92A3 LEU 63 HG -0.19 0.05 -0.05 -0.04 1.64 1.40 2d92A3 LEU 63 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.63 2d92A3 LEU 63 HD23 -0.70 -0.01 -0.09 -0.04 0.89 0.06 2d92A3 LEU 64 H -0.04 0.20 0.13 -0.55 8.37 8.11 2d92A3 LEU 64 HA -0.00 0.14 0.56 -0.75 4.35 4.29 2d92A3 LEU 64 HB2 0.01 -0.06 -0.13 -0.04 1.64 1.42 2d92A3 LEU 64 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 2d92A3 LEU 64 HG -0.01 0.07 -0.89 -0.04 1.64 0.78 2d92A3 LEU 64 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 2d92A3 LEU 64 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2d92A3 PRO 65 HA 0.05 0.30 0.44 -0.51 4.44 4.71 2d92A3 PRO 65 HB2 0.04 0.11 0.08 -0.04 2.28 2.47 2d92A3 PRO 65 HB3 0.04 -0.06 0.11 -0.04 2.02 2.06 2d92A3 PRO 65 HG2 0.02 -0.04 0.18 -0.04 2.03 2.16 2d92A3 PRO 65 HG3 0.03 0.04 0.12 -0.04 2.03 2.17 2d92A3 PRO 65 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2d92A3 PRO 65 HD3 0.02 0.08 0.15 -0.04 3.65 3.86 2d92A3 GLY 66 H 0.08 0.27 0.27 -0.55 8.43 8.50 2d92A3 GLY 66 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 2d92A3 GLY 66 HA3 0.05 0.37 0.79 -0.51 4.01 4.71 2d92A3 ASP 67 H 0.08 0.28 -0.07 -0.55 8.40 8.14 2d92A3 ASP 67 HA 0.31 0.21 0.60 -0.75 4.63 5.00 2d92A3 ASP 67 HB2 0.03 0.00 0.11 -0.04 2.71 2.82 2d92A3 ASP 67 HB3 0.06 -0.06 -0.06 -0.04 2.70 2.60 2d92A3 ARG 68 H 0.05 0.42 0.27 -0.55 8.46 8.64 2d92A3 ARG 68 HA -0.17 0.13 0.81 -0.75 4.34 4.36 2d92A3 ARG 68 HB2 -1.83 0.00 0.01 -0.04 1.90 0.04 2d92A3 ARG 68 HB3 -1.07 -0.05 0.07 -0.04 1.80 0.71 2d92A3 ARG 68 HG2 -0.41 0.21 -0.16 -0.04 1.67 1.27 2d92A3 ARG 68 HG3 -0.70 -0.07 -0.15 -0.04 1.67 0.71 2d92A3 ARG 68 HD2 -1.26 -0.04 -0.11 -0.04 3.22 1.77 2d92A3 ARG 68 HD3 -0.61 -0.03 -0.19 -0.04 3.22 2.34 2d92A3 LEU 69 H -0.12 0.66 0.30 -0.55 8.37 8.66 2d92A3 LEU 69 HA -0.08 0.14 0.77 -0.75 4.35 4.42 2d92A3 LEU 69 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2d92A3 LEU 69 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.58 2d92A3 LEU 69 HG -0.01 -0.05 -0.47 -0.04 1.64 1.08 2d92A3 LEU 69 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 2d92A3 LEU 69 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 2d92A3 VAL 70 H -0.06 0.40 0.14 -0.55 8.24 8.17 2d92A3 VAL 70 HA -0.09 0.14 0.61 -0.75 4.13 4.03 2d92A3 VAL 70 HB -0.03 -0.10 0.08 -0.04 2.12 2.02 2d92A3 VAL 70 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 2d92A3 VAL 70 HG23 -0.08 0.03 -0.23 -0.04 0.95 0.63 2d92A3 SER 71 H -0.01 0.19 0.24 -0.55 8.46 8.34 2d92A3 SER 71 HA 0.04 0.32 0.72 -0.75 4.49 4.82 2d92A3 SER 71 HB2 0.07 -0.33 -0.05 -0.04 3.95 3.59 2d92A3 SER 71 HB3 0.02 0.03 -0.26 -0.04 3.93 3.69 2d92A3 VAL 72 H 0.14 0.36 0.14 -0.55 8.24 8.33 2d92A3 VAL 72 HA 0.08 0.08 0.82 -0.75 4.13 4.36 2d92A3 VAL 72 HB 0.05 0.04 -0.00 -0.04 2.12 2.17 2d92A3 VAL 72 HG13 0.07 0.02 -0.23 -0.04 0.97 0.80 2d92A3 VAL 72 HG23 0.08 -0.00 -0.35 -0.04 0.95 0.64 2d92A3 ASN 73 H 0.11 0.39 -0.02 -0.55 8.53 8.47 2d92A3 ASN 73 HA 0.13 -0.00 0.36 -0.75 4.76 4.48 2d92A3 ASN 73 HB2 0.15 0.17 -0.34 -0.04 2.88 2.82 2d92A3 ASN 73 HB3 0.17 0.04 0.25 -0.04 2.79 3.22 2d92A3 ASN 73 HD21 0.07 0.00 0.04 -0.04 7.03 7.11 2d92A3 ASN 73 HD22 0.03 0.21 0.00 -0.04 7.74 7.95 2d92A3 GLU 74 H 0.09 0.04 -0.15 -0.55 8.60 8.04 2d92A3 GLU 74 HA -0.01 -0.05 0.22 -0.75 4.29 3.70 2d92A3 GLU 74 HB2 0.01 -0.06 -0.33 -0.04 2.09 1.66 2d92A3 GLU 74 HB3 -0.11 0.20 0.41 -0.04 1.99 2.45 2d92A3 GLU 74 HG2 -0.10 -0.04 0.05 -0.04 2.34 2.21 2d92A3 GLU 74 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.22 2d92A3 TYR 75 H 0.12 -0.10 -0.21 -0.55 8.29 7.55 2d92A3 TYR 75 HA 0.00 0.19 0.78 -0.75 4.56 4.78 2d92A3 TYR 75 HB2 0.01 0.14 0.01 -0.04 3.06 3.18 2d92A3 TYR 75 HB3 0.01 -0.02 -0.09 -0.04 2.98 2.84 2d92A3 TYR 75 HD2 0.01 0.07 -0.19 -0.04 7.15 6.99 2d92A3 TYR 75 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2d92A3 CYS 76 H 0.01 0.21 0.03 -0.55 8.50 8.21 2d92A3 CYS 76 HA 0.02 0.06 0.50 -0.75 4.58 4.41 2d92A3 CYS 76 HB2 0.00 0.00 0.08 -0.04 2.97 3.01 2d92A3 CYS 76 HB3 -0.01 0.01 0.10 -0.04 2.97 3.03 2d92A3 LEU 77 H 0.02 0.60 0.47 -0.55 8.37 8.92 2d92A3 LEU 77 HA 0.03 0.13 0.64 -0.75 4.35 4.40 2d92A3 LEU 77 HB2 -0.00 0.16 -0.05 -0.04 1.64 1.70 2d92A3 LEU 77 HB3 0.01 -0.12 0.10 -0.04 1.64 1.59 2d92A3 LEU 77 HG 0.06 0.20 0.01 -0.04 1.64 1.87 2d92A3 LEU 77 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.67 2d92A3 LEU 77 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2d92A3 ASP 78 H -0.00 0.06 -0.55 -0.55 8.40 7.37 2d92A3 ASP 78 HA -0.04 0.06 0.63 -0.75 4.63 4.52 2d92A3 ASP 78 HB2 -0.03 0.03 0.05 -0.04 2.71 2.71 2d92A3 ASP 78 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 2d92A3 ASN 79 H -0.03 0.21 0.32 -0.55 8.53 8.48 2d92A3 ASN 79 HA -0.00 0.17 0.42 -0.75 4.76 4.59 2d92A3 ASN 79 HB2 -0.00 0.18 -0.06 -0.04 2.88 2.96 2d92A3 ASN 79 HB3 0.00 -0.03 0.25 -0.04 2.79 2.97 2d92A3 ASN 79 HD21 -0.01 -0.00 -0.28 -0.04 7.03 6.69 2d92A3 ASN 79 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2d92A3 THR 80 H -0.00 0.18 -0.23 -0.55 8.28 7.67 2d92A3 THR 80 HA 0.01 0.18 0.77 -0.75 4.39 4.59 2d92A3 THR 80 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 2d92A3 THR 80 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2d92A3 SER 81 H 0.01 0.17 0.10 -0.55 8.46 8.20 2d92A3 SER 81 HA 0.01 0.15 0.51 -0.75 4.49 4.40 2d92A3 SER 81 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 2d92A3 SER 81 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2d92A3 LEU 82 H 0.01 0.22 0.14 -0.55 8.37 8.19 2d92A3 LEU 82 HA 0.01 0.09 0.23 -0.75 4.35 3.93 2d92A3 LEU 82 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 2d92A3 LEU 82 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 2d92A3 LEU 82 HG 0.00 0.02 -0.24 -0.04 1.64 1.38 2d92A3 LEU 82 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2d92A3 LEU 82 HD23 0.01 0.01 0.06 -0.04 0.89 0.94 2d92A3 ALA 83 H 0.00 0.08 -0.28 -0.55 8.40 7.66 2d92A3 ALA 83 HA -0.01 0.07 0.34 -0.75 4.34 4.00 2d92A3 ALA 83 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2d92A3 GLU 84 H -0.00 0.12 -0.22 -0.55 8.60 7.96 2d92A3 GLU 84 HA -0.01 0.06 0.39 -0.75 4.29 3.97 2d92A3 GLU 84 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 2d92A3 GLU 84 HB3 0.00 0.05 -0.07 -0.04 1.99 1.94 2d92A3 GLU 84 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2d92A3 GLU 84 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 2d92A3 ALA 85 H -0.00 0.52 -0.25 -0.55 8.40 8.12 2d92A3 ALA 85 HA -0.01 0.05 0.30 -0.75 4.34 3.92 2d92A3 ALA 85 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2d92A3 VAL 86 H -0.01 0.71 -0.08 -0.55 8.24 8.31 2d92A3 VAL 86 HA -0.03 0.01 0.38 -0.75 4.13 3.73 2d92A3 VAL 86 HB -0.02 0.10 0.12 -0.04 2.12 2.27 2d92A3 VAL 86 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.80 2d92A3 VAL 86 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2d92A3 GLU 87 H -0.03 0.54 -0.16 -0.55 8.60 8.41 2d92A3 GLU 87 HA -0.05 0.02 0.40 -0.75 4.29 3.91 2d92A3 GLU 87 HB2 -0.03 0.11 0.18 -0.04 2.09 2.30 2d92A3 GLU 87 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.88 2d92A3 GLU 87 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 2d92A3 GLU 87 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2d92A3 ILE 88 H -0.07 0.45 -0.38 -0.55 8.25 7.70 2d92A3 ILE 88 HA -0.24 0.05 0.45 -0.75 4.18 3.69 2d92A3 ILE 88 HB -0.10 0.15 0.16 -0.04 1.89 2.06 2d92A3 ILE 88 HG12 -0.22 -0.03 -0.03 -0.04 1.49 1.16 2d92A3 ILE 88 HG13 -0.10 0.02 -0.00 -0.04 1.21 1.09 2d92A3 ILE 88 HG23 -0.38 -0.02 -0.18 -0.04 0.93 0.31 2d92A3 ILE 88 HD13 0.00 -0.06 -0.20 -0.04 0.88 0.59 2d92A3 LEU 89 H -0.08 0.46 -0.12 -0.55 8.37 8.08 2d92A3 LEU 89 HA -0.06 0.05 0.43 -0.75 4.35 4.02 2d92A3 LEU 89 HB2 -0.06 0.10 0.15 -0.04 1.64 1.79 2d92A3 LEU 89 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.44 2d92A3 LEU 89 HG 0.03 0.02 -0.05 -0.04 1.64 1.59 2d92A3 LEU 89 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 2d92A3 LEU 89 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 2d92A3 LYS 90 H -0.08 0.27 -0.40 -0.55 8.42 7.66 2d92A3 LYS 90 HA -0.07 0.10 0.63 -0.75 4.32 4.23 2d92A3 LYS 90 HB2 -0.06 0.04 0.12 -0.04 1.87 1.94 2d92A3 LYS 90 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.69 2d92A3 LYS 90 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 2d92A3 LYS 90 HG3 -0.07 0.06 -0.01 -0.04 1.46 1.40 2d92A3 LYS 90 HD2 -0.04 -0.03 -0.20 -0.04 1.69 1.37 2d92A3 LYS 90 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2d92A3 LYS 90 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2d92A3 LYS 90 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.82 2d92A3 ALA 91 H -0.09 0.34 -0.14 -0.55 8.40 7.96 2d92A3 ALA 91 HA -0.04 0.03 0.51 -0.75 4.34 4.09 2d92A3 ALA 91 HB3 -0.09 -0.03 0.10 -0.04 1.41 1.35 2d92A3 VAL 92 H -0.10 0.11 -0.47 -0.55 8.24 7.23 2d92A3 VAL 92 HA -0.03 0.01 0.41 -0.75 4.13 3.76 2d92A3 VAL 92 HB -0.09 0.08 0.08 -0.04 2.12 2.15 2d92A3 VAL 92 HG13 -0.03 -0.05 -0.06 -0.04 0.97 0.80 2d92A3 VAL 92 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 2d92A3 PRO 93 HA 0.00 0.07 0.42 -0.51 4.44 4.42 2d92A3 PRO 93 HB2 0.01 0.09 0.03 -0.04 2.28 2.37 2d92A3 PRO 93 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 2d92A3 PRO 93 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2d92A3 PRO 93 HG3 0.05 -0.03 0.10 -0.04 2.03 2.10 2d92A3 PRO 93 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 2d92A3 PRO 93 HD3 0.04 0.16 0.23 -0.04 3.65 4.05 2d92A3 PRO 94 HA -0.01 0.06 0.33 -0.51 4.44 4.32 2d92A3 PRO 94 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 2d92A3 PRO 94 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.01 2d92A3 PRO 94 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.95 2d92A3 PRO 94 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2d92A3 PRO 94 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 2d92A3 PRO 94 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2d92A3 GLY 95 H -0.01 0.36 0.20 -0.55 8.43 8.44 2d92A3 GLY 95 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2d92A3 GLY 95 HA3 -0.01 0.16 0.77 -0.51 4.01 4.42 2d92A3 LEU 96 H -0.03 0.08 0.14 -0.55 8.37 8.01 2d92A3 LEU 96 HA -0.09 -0.01 0.30 -0.75 4.35 3.80 2d92A3 LEU 96 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 2d92A3 LEU 96 HB3 -0.12 0.03 0.06 -0.04 1.64 1.56 2d92A3 LEU 96 HG -0.25 0.00 -0.07 -0.04 1.64 1.28 2d92A3 LEU 96 HD13 -0.96 -0.03 -0.40 -0.04 0.93 -0.50 2d92A3 LEU 96 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.61 2d92A3 VAL 97 H -0.11 0.23 0.23 -0.55 8.24 8.03 2d92A3 VAL 97 HA -0.03 0.19 0.96 -0.75 4.13 4.49 2d92A3 VAL 97 HB 0.02 -0.10 0.31 -0.04 2.12 2.30 2d92A3 VAL 97 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 2d92A3 VAL 97 HG23 0.02 0.08 -0.10 -0.04 0.95 0.90 2d92A3 HIS 98 H 0.02 0.25 0.04 -0.55 8.41 8.18 2d92A3 HIS 98 HA 0.01 0.22 0.69 -0.75 4.63 4.80 2d92A3 HIS 98 HB2 0.02 0.01 0.15 -0.04 3.26 3.40 2d92A3 HIS 98 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 2d92A3 HIS 98 HD2 0.00 0.03 -0.21 -0.04 6.97 6.75 2d92A3 HIS 98 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 2d92A3 LEU 99 H 0.07 0.58 0.26 -0.55 8.37 8.74 2d92A3 LEU 99 HA 0.06 0.04 0.98 -0.75 4.35 4.67 2d92A3 LEU 99 HB2 0.01 0.22 0.18 -0.04 1.64 2.01 2d92A3 LEU 99 HB3 0.05 -0.13 0.03 -0.04 1.64 1.56 2d92A3 LEU 99 HG -0.00 0.18 0.19 -0.04 1.64 1.96 2d92A3 LEU 99 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 2d92A3 LEU 99 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2d92A3 GLY 100 H 0.01 0.12 0.21 -0.55 8.43 8.23 2d92A3 GLY 100 HA2 -0.01 0.32 0.75 -0.51 4.01 4.57 2d92A3 GLY 100 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.76 2d92A3 ILE 101 H -0.02 0.57 0.43 -0.55 8.25 8.68 2d92A3 ILE 101 HA -0.06 0.21 0.98 -0.75 4.18 4.57 2d92A3 ILE 101 HB -0.02 0.01 0.04 -0.04 1.89 1.88 2d92A3 ILE 101 HG12 -0.05 0.06 -0.26 -0.04 1.49 1.20 2d92A3 ILE 101 HG13 -0.07 -0.03 -0.13 -0.04 1.21 0.94 2d92A3 ILE 101 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2d92A3 ILE 101 HD13 -0.10 0.03 -0.20 -0.04 0.88 0.56 2d92A3 CYS 102 H -0.03 0.26 0.12 -0.55 8.50 8.30 2d92A3 CYS 102 HA 0.02 0.22 1.02 -0.75 4.58 5.09 2d92A3 CYS 102 HB2 -0.24 0.14 0.18 -0.04 2.97 3.01 2d92A3 CYS 102 HB3 -0.00 -0.01 0.01 -0.04 2.97 2.92 2d92A3 SER 103 H 0.07 0.26 0.15 -0.55 8.46 8.40 2d92A3 SER 103 HA 0.08 -0.03 0.40 -0.75 4.49 4.19 2d92A3 SER 103 HB2 0.06 -0.04 0.23 -0.04 3.95 4.16 2d92A3 SER 103 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 2d92A3 GLY 104 H 0.10 0.02 0.14 -0.55 8.43 8.15 2d92A3 GLY 104 HA2 -0.14 0.36 0.96 -0.51 4.01 4.68 2d92A3 GLY 104 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 2d92A3 PRO 105 HA -0.10 0.07 0.48 -0.51 4.44 4.37 2d92A3 PRO 105 HB2 -0.10 0.00 0.14 -0.04 2.28 2.29 2d92A3 PRO 105 HB3 -0.17 0.02 0.14 -0.04 2.02 1.96 2d92A3 PRO 105 HG2 -0.15 0.01 0.19 -0.04 2.03 2.04 2d92A3 PRO 105 HG3 -0.34 -0.01 0.13 -0.04 2.03 1.77 2d92A3 PRO 105 HD2 -0.33 0.22 0.18 -0.04 3.68 3.71 2d92A3 PRO 105 HD3 -0.60 0.27 0.22 -0.04 3.65 3.50 2d92A3 SER 106 H -0.03 0.27 0.33 -0.55 8.46 8.48 2d92A3 SER 106 HA 0.00 0.34 0.90 -0.75 4.49 4.97 2d92A3 SER 106 HB2 0.00 -0.17 0.06 -0.04 3.95 3.80 2d92A3 SER 106 HB3 0.01 0.00 -0.10 -0.04 3.93 3.80 2d92A3 SER 107 H 0.00 0.20 0.16 -0.55 8.46 8.28 2d92A3 SER 107 HA -0.00 0.22 0.84 -0.75 4.49 4.79 2d92A3 SER 107 HB2 0.00 0.02 0.03 -0.04 3.95 3.97 2d92A3 SER 107 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 2d92A3 GLY 108 H 0.00 0.07 -0.05 -0.55 8.43 7.91 2d92A3 GLY 108 HA2 0.01 0.14 0.34 -0.51 4.01 3.99 2d92A3 GLY 108 HA3 0.01 0.05 0.20 -0.51 4.01 3.75