============================================================================= 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 -4.108 -1.675 2.460 -99.200 -91.000 TRP6 12 1.020 -3.378 -3.917 2.409 -99.200 -91.000 PHE 30 1.000 8.660 7.149 0.937 -99.200 -91.000 TYR 35 0.840 -0.046 -5.943 7.517 -99.200 -91.000 TYR 75 0.840 12.031 -0.074 -10.385 -99.200 -91.000 HIS 98 0.900 4.734 10.943 -11.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d92A17 GLY 1 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.61 2d92A17 GLY 1 HA3 0.00 -0.00 0.08 -0.51 4.01 3.58 2d92A17 SER 2 H -0.00 0.11 0.01 -0.55 8.46 8.04 2d92A17 SER 2 HA 0.00 0.07 0.49 -0.75 4.49 4.29 2d92A17 SER 2 HB2 -0.00 0.01 0.16 -0.04 3.95 4.07 2d92A17 SER 2 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2d92A17 SER 3 H 0.00 0.37 0.28 -0.55 8.46 8.56 2d92A17 SER 3 HA -0.00 0.04 0.32 -0.75 4.49 4.09 2d92A17 SER 3 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2d92A17 SER 3 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2d92A17 GLY 4 H 0.00 0.07 -0.16 -0.55 8.43 7.79 2d92A17 GLY 4 HA2 -0.00 0.04 0.24 -0.51 4.01 3.77 2d92A17 GLY 4 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 2d92A17 SER 5 H -0.00 0.19 0.05 -0.55 8.46 8.16 2d92A17 SER 5 HA 0.00 0.13 0.80 -0.75 4.49 4.67 2d92A17 SER 5 HB2 -0.01 0.00 0.15 -0.04 3.95 4.06 2d92A17 SER 5 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 2d92A17 SER 6 H 0.00 0.28 0.10 -0.55 8.46 8.30 2d92A17 SER 6 HA -0.00 0.18 0.95 -0.75 4.49 4.87 2d92A17 SER 6 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2d92A17 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2d92A17 GLY 7 H 0.00 0.22 0.04 -0.55 8.43 8.14 2d92A17 GLY 7 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 2d92A17 GLY 7 HA3 0.01 0.13 0.50 -0.51 4.01 4.14 2d92A17 GLU 8 H 0.01 0.32 -0.83 -0.55 8.60 7.55 2d92A17 GLU 8 HA 0.02 0.00 0.29 -0.75 4.29 3.85 2d92A17 GLU 8 HB2 0.01 -0.10 -0.09 -0.04 2.09 1.87 2d92A17 GLU 8 HB3 0.02 0.09 -0.13 -0.04 1.99 1.93 2d92A17 GLU 8 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 2d92A17 GLU 8 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 2d92A17 LEU 9 H 0.05 0.09 0.11 -0.55 8.37 8.07 2d92A17 LEU 9 HA 0.02 0.01 0.50 -0.75 4.35 4.13 2d92A17 LEU 9 HB2 0.12 0.01 0.11 -0.04 1.64 1.83 2d92A17 LEU 9 HB3 0.13 0.05 0.07 -0.04 1.64 1.84 2d92A17 LEU 9 HG 0.46 0.03 -0.08 -0.04 1.64 2.00 2d92A17 LEU 9 HD13 0.02 0.01 -0.23 -0.04 0.93 0.69 2d92A17 LEU 9 HD23 0.20 0.00 0.01 -0.04 0.89 1.05 2d92A17 ALA 10 H -0.05 0.06 0.22 -0.55 8.40 8.08 2d92A17 ALA 10 HA -0.01 0.25 0.79 -0.75 4.34 4.61 2d92A17 ALA 10 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2d92A17 LEU 11 H -0.21 -0.08 0.11 -0.55 8.37 7.63 2d92A17 LEU 11 HA -0.34 0.03 0.34 -0.75 4.35 3.63 2d92A17 LEU 11 HB2 -0.88 -0.12 0.12 -0.04 1.64 0.73 2d92A17 LEU 11 HB3 -1.55 0.07 -0.03 -0.04 1.64 0.10 2d92A17 LEU 11 HG -0.35 -0.03 0.10 -0.04 1.64 1.32 2d92A17 LEU 11 HD13 -0.54 -0.01 0.04 -0.04 0.93 0.39 2d92A17 LEU 11 HD23 -0.42 0.02 0.03 -0.04 0.89 0.48 2d92A17 TRP 12 H -0.13 -0.12 -0.33 -0.55 7.97 6.84 2d92A17 TRP 12 HA -0.04 0.48 0.86 -0.75 4.62 5.17 2d92A17 TRP 12 HB2 -0.04 -0.06 -0.12 -0.04 3.23 2.97 2d92A17 TRP 12 HB3 -0.04 -0.08 -0.02 -0.04 3.23 3.06 2d92A17 TRP 12 HD1 -0.06 0.17 -0.31 -0.04 7.22 6.98 2d92A17 TRP 12 HE1 -0.14 0.22 0.04 -0.04 10.20 10.28 2d92A17 TRP 12 HE3 -0.04 0.01 -0.10 -0.04 7.59 7.42 2d92A17 TRP 12 HZ2 -0.42 0.02 -0.10 -0.04 7.44 6.90 2d92A17 TRP 12 HZ3 -0.03 -0.03 -0.07 -0.04 7.13 6.95 2d92A17 TRP 12 HH2 -0.14 -0.03 -0.13 -0.04 7.19 6.85 2d92A17 SER 13 H 0.23 0.14 0.10 -0.55 8.46 8.38 2d92A17 SER 13 HA 0.08 0.30 0.88 -0.75 4.49 4.99 2d92A17 SER 13 HB2 0.06 0.08 0.07 -0.04 3.95 4.11 2d92A17 SER 13 HB3 0.06 -0.02 0.16 -0.04 3.93 4.09 2d92A17 PRO 14 HA 0.04 0.07 0.34 -0.51 4.44 4.38 2d92A17 PRO 14 HB2 0.02 0.00 0.08 -0.04 2.28 2.35 2d92A17 PRO 14 HB3 0.03 0.03 0.10 -0.04 2.02 2.15 2d92A17 PRO 14 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 2d92A17 PRO 14 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2d92A17 PRO 14 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 2d92A17 PRO 14 HD3 0.05 0.29 0.20 -0.04 3.65 4.14 2d92A17 GLU 15 H 0.03 0.03 -0.87 -0.55 8.60 7.24 2d92A17 GLU 15 HA 0.00 0.15 0.93 -0.75 4.29 4.62 2d92A17 GLU 15 HB2 0.00 0.05 0.00 -0.04 2.09 2.10 2d92A17 GLU 15 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2d92A17 GLU 15 HG2 0.02 -0.06 0.14 -0.04 2.34 2.40 2d92A17 GLU 15 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30 2d92A17 VAL 16 H -0.01 0.15 0.08 -0.55 8.24 7.92 2d92A17 VAL 16 HA -0.02 0.26 0.68 -0.75 4.13 4.30 2d92A17 VAL 16 HB -0.03 0.03 -0.03 -0.04 2.12 2.05 2d92A17 VAL 16 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.91 2d92A17 VAL 16 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 2d92A17 LYS 17 H -0.03 0.53 0.39 -0.55 8.42 8.76 2d92A17 LYS 17 HA -0.01 0.17 0.98 -0.75 4.32 4.70 2d92A17 LYS 17 HB2 -0.01 0.05 -0.02 -0.04 1.87 1.86 2d92A17 LYS 17 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 2d92A17 LYS 17 HG2 -0.01 0.09 0.15 -0.04 1.46 1.64 2d92A17 LYS 17 HG3 -0.03 -0.15 0.19 -0.04 1.46 1.43 2d92A17 LYS 17 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2d92A17 LYS 17 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2d92A17 LYS 17 HE2 -0.02 -0.12 -0.08 -0.04 2.99 2.73 2d92A17 LYS 17 HE3 -0.01 0.15 -0.01 -0.04 2.99 3.08 2d92A17 ILE 18 H -0.01 0.19 0.12 -0.55 8.25 8.00 2d92A17 ILE 18 HA 0.01 0.18 0.62 -0.75 4.18 4.23 2d92A17 ILE 18 HB 0.00 0.01 0.08 -0.04 1.89 1.95 2d92A17 ILE 18 HG12 -0.02 0.00 -0.10 -0.04 1.49 1.33 2d92A17 ILE 18 HG13 -0.05 0.03 -0.09 -0.04 1.21 1.06 2d92A17 ILE 18 HG23 0.08 -0.01 -0.31 -0.04 0.93 0.64 2d92A17 ILE 18 HD13 -0.01 0.00 -0.30 -0.04 0.88 0.53 2d92A17 VAL 19 H 0.01 0.74 0.35 -0.55 8.24 8.78 2d92A17 VAL 19 HA 0.01 0.16 0.87 -0.75 4.13 4.42 2d92A17 VAL 19 HB -0.05 0.01 0.07 -0.04 2.12 2.11 2d92A17 VAL 19 HG13 -0.04 -0.05 -0.23 -0.04 0.97 0.61 2d92A17 VAL 19 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.63 2d92A17 GLU 20 H 0.02 0.20 0.10 -0.55 8.60 8.37 2d92A17 GLU 20 HA -0.08 0.15 0.59 -0.75 4.29 4.20 2d92A17 GLU 20 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 2d92A17 GLU 20 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 2d92A17 GLU 20 HG2 -0.21 -0.02 -0.09 -0.04 2.34 1.98 2d92A17 GLU 20 HG3 0.16 -0.01 -0.13 -0.04 2.34 2.32 2d92A17 LEU 21 H -0.06 0.70 0.39 -0.55 8.37 8.86 2d92A17 LEU 21 HA -0.00 0.17 0.92 -0.75 4.35 4.69 2d92A17 LEU 21 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 2d92A17 LEU 21 HB3 0.08 -0.05 -0.14 -0.04 1.64 1.48 2d92A17 LEU 21 HG -0.05 0.05 -0.22 -0.04 1.64 1.38 2d92A17 LEU 21 HD13 -0.03 -0.06 -0.16 -0.04 0.93 0.65 2d92A17 LEU 21 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2d92A17 VAL 22 H 0.00 0.19 0.09 -0.55 8.24 7.98 2d92A17 VAL 22 HA -0.02 0.17 0.54 -0.75 4.13 4.06 2d92A17 VAL 22 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 2d92A17 VAL 22 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 2d92A17 VAL 22 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 2d92A17 LYS 23 H -0.00 0.79 0.19 -0.55 8.42 8.84 2d92A17 LYS 23 HA 0.01 0.03 0.45 -0.75 4.32 4.05 2d92A17 LYS 23 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.76 2d92A17 LYS 23 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 2d92A17 LYS 23 HG2 -0.01 0.07 -0.30 -0.04 1.46 1.18 2d92A17 LYS 23 HG3 -0.02 -0.22 -0.18 -0.04 1.46 1.00 2d92A17 LYS 23 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.40 2d92A17 LYS 23 HD3 -0.01 0.28 -0.46 -0.04 1.68 1.45 2d92A17 LYS 23 HE2 -0.02 0.22 -0.32 -0.04 2.99 2.84 2d92A17 LYS 23 HE3 -0.02 -0.10 -0.21 -0.04 2.99 2.62 2d92A17 ASP 24 H -0.01 0.37 0.26 -0.55 8.40 8.48 2d92A17 ASP 24 HA -0.01 0.20 0.85 -0.75 4.63 4.92 2d92A17 ASP 24 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 2d92A17 ASP 24 HB3 -0.01 -0.12 0.21 -0.04 2.70 2.74 2d92A17 CYS 25 H -0.01 0.15 0.17 -0.55 8.50 8.26 2d92A17 CYS 25 HA -0.01 0.13 0.36 -0.75 4.58 4.30 2d92A17 CYS 25 HB2 -0.01 0.06 0.06 -0.04 2.97 3.04 2d92A17 CYS 25 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 2d92A17 LYS 26 H -0.02 -0.05 -0.32 -0.55 8.42 7.48 2d92A17 LYS 26 HA -0.02 0.11 0.52 -0.75 4.32 4.17 2d92A17 LYS 26 HB2 -0.03 0.03 0.02 -0.04 1.87 1.85 2d92A17 LYS 26 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 2d92A17 LYS 26 HG2 -0.01 -0.13 0.03 -0.04 1.46 1.30 2d92A17 LYS 26 HG3 -0.03 0.18 -0.14 -0.04 1.46 1.44 2d92A17 LYS 26 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2d92A17 LYS 26 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.57 2d92A17 LYS 26 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2d92A17 LYS 26 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2d92A17 GLY 27 H -0.03 -0.01 -0.23 -0.55 8.43 7.62 2d92A17 GLY 27 HA2 -0.04 0.15 0.25 -0.51 4.01 3.85 2d92A17 GLY 27 HA3 -0.07 0.21 0.96 -0.51 4.01 4.60 2d92A17 LEU 28 H -0.15 0.23 0.13 -0.55 8.37 8.03 2d92A17 LEU 28 HA -0.03 0.09 0.56 -0.75 4.35 4.22 2d92A17 LEU 28 HB2 -0.57 0.13 0.09 -0.04 1.64 1.26 2d92A17 LEU 28 HB3 -0.84 -0.29 0.15 -0.04 1.64 0.62 2d92A17 LEU 28 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 2d92A17 LEU 28 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.89 2d92A17 LEU 28 HD23 -0.09 0.03 -0.01 -0.04 0.89 0.77 2d92A17 GLY 29 H 0.06 0.07 0.10 -0.55 8.43 8.12 2d92A17 GLY 29 HA2 -0.04 0.38 0.86 -0.51 4.01 4.70 2d92A17 GLY 29 HA3 0.05 -0.22 0.41 -0.51 4.01 3.74 2d92A17 PHE 30 H -0.50 0.22 0.01 -0.55 8.34 7.52 2d92A17 PHE 30 HA 0.00 0.14 0.98 -0.75 4.62 4.98 2d92A17 PHE 30 HB2 -0.00 0.09 0.11 -0.04 3.15 3.31 2d92A17 PHE 30 HB3 -0.00 -0.11 -0.07 -0.04 3.06 2.84 2d92A17 PHE 30 HD2 -0.01 -0.06 -0.19 -0.04 7.28 6.99 2d92A17 PHE 30 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.25 2d92A17 PHE 30 HZ -0.02 0.09 -0.08 -0.04 7.32 7.27 2d92A17 SER 31 H 0.22 0.34 0.27 -0.55 8.46 8.75 2d92A17 SER 31 HA -0.01 0.26 0.92 -0.75 4.49 4.90 2d92A17 SER 31 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 2d92A17 SER 31 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 2d92A17 ILE 32 H 0.04 0.29 0.24 -0.55 8.25 8.28 2d92A17 ILE 32 HA 0.09 0.09 0.97 -0.75 4.18 4.57 2d92A17 ILE 32 HB 0.05 0.02 0.05 -0.04 1.89 1.97 2d92A17 ILE 32 HG12 0.06 0.01 -0.24 -0.04 1.49 1.29 2d92A17 ILE 32 HG13 0.03 -0.03 0.04 -0.04 1.21 1.20 2d92A17 ILE 32 HG23 0.14 0.07 -0.16 -0.04 0.93 0.95 2d92A17 ILE 32 HD13 0.02 0.01 -0.27 -0.04 0.88 0.61 2d92A17 LEU 33 H 0.07 0.38 0.35 -0.55 8.37 8.62 2d92A17 LEU 33 HA 0.04 0.16 0.86 -0.75 4.35 4.66 2d92A17 LEU 33 HB2 0.05 0.02 0.16 -0.04 1.64 1.82 2d92A17 LEU 33 HB3 0.07 -0.03 -0.17 -0.04 1.64 1.46 2d92A17 LEU 33 HG 0.13 0.11 -0.48 -0.04 1.64 1.36 2d92A17 LEU 33 HD13 0.10 0.02 -0.06 -0.04 0.93 0.95 2d92A17 LEU 33 HD23 0.15 -0.04 -0.13 -0.04 0.89 0.83 2d92A17 ASP 34 H 0.05 0.16 0.20 -0.55 8.40 8.26 2d92A17 ASP 34 HA 0.07 0.17 0.86 -0.75 4.63 4.98 2d92A17 ASP 34 HB2 0.04 0.11 0.03 -0.04 2.71 2.85 2d92A17 ASP 34 HB3 0.03 -0.18 0.13 -0.04 2.70 2.64 2d92A17 TYR 35 H 0.17 0.41 0.32 -0.55 8.29 8.64 2d92A17 TYR 35 HA 0.07 0.19 0.97 -0.75 4.56 5.04 2d92A17 TYR 35 HB2 0.13 -0.03 -0.05 -0.04 3.06 3.07 2d92A17 TYR 35 HB3 0.19 -0.03 0.01 -0.04 2.98 3.11 2d92A17 TYR 35 HD2 0.15 -0.03 -0.19 -0.04 7.15 7.05 2d92A17 TYR 35 HE2 0.05 0.04 -0.01 -0.04 6.85 6.88 2d92A17 GLN 36 H -0.17 0.21 0.15 -0.55 8.47 8.12 2d92A17 GLN 36 HA 0.15 0.25 1.19 -0.75 4.36 5.20 2d92A17 GLN 36 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.08 2d92A17 GLN 36 HB3 0.04 0.11 0.01 -0.04 2.02 2.14 2d92A17 GLN 36 HG2 0.05 0.14 -0.02 -0.04 2.40 2.54 2d92A17 GLN 36 HG3 0.01 -0.12 -0.22 -0.04 2.39 2.02 2d92A17 GLN 36 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2d92A17 GLN 36 HE22 -0.00 -0.08 -0.06 -0.04 7.69 7.51 2d92A17 ASP 37 H 0.19 0.46 0.23 -0.55 8.40 8.73 2d92A17 ASP 37 HA 0.21 0.03 0.39 -0.75 4.63 4.51 2d92A17 ASP 37 HB2 0.17 0.04 0.12 -0.04 2.71 3.00 2d92A17 ASP 37 HB3 0.10 0.08 0.22 -0.04 2.70 3.06 2d92A17 PRO 38 HA 0.04 0.14 0.42 -0.51 4.44 4.54 2d92A17 PRO 38 HB2 0.00 0.03 0.04 -0.04 2.28 2.32 2d92A17 PRO 38 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2d92A17 PRO 38 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2d92A17 PRO 38 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 2d92A17 PRO 38 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 2d92A17 PRO 38 HD3 0.10 0.20 0.21 -0.04 3.65 4.13 2d92A17 LEU 39 H 0.04 -0.01 -0.34 -0.55 8.37 7.51 2d92A17 LEU 39 HA 0.02 0.21 0.82 -0.75 4.35 4.65 2d92A17 LEU 39 HB2 0.03 0.03 -0.02 -0.04 1.64 1.63 2d92A17 LEU 39 HB3 0.01 -0.01 0.10 -0.04 1.64 1.71 2d92A17 LEU 39 HG -0.00 -0.11 -0.05 -0.04 1.64 1.44 2d92A17 LEU 39 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2d92A17 LEU 39 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2d92A17 ASP 40 H 0.05 0.01 -0.31 -0.55 8.40 7.60 2d92A17 ASP 40 HA 0.03 0.21 0.81 -0.75 4.63 4.93 2d92A17 ASP 40 HB2 0.04 0.01 -0.18 -0.04 2.71 2.54 2d92A17 ASP 40 HB3 0.06 -0.04 0.11 -0.04 2.70 2.79 2d92A17 PRO 41 HA 0.03 0.19 0.43 -0.51 4.44 4.58 2d92A17 PRO 41 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 2d92A17 PRO 41 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2d92A17 PRO 41 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2d92A17 PRO 41 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 2d92A17 PRO 41 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2d92A17 PRO 41 HD3 0.02 0.22 -0.08 -0.04 3.65 3.78 2d92A17 THR 42 H 0.03 0.12 -0.20 -0.55 8.28 7.67 2d92A17 THR 42 HA 0.02 0.13 0.49 -0.75 4.39 4.28 2d92A17 THR 42 HB 0.02 0.01 0.15 -0.04 4.32 4.47 2d92A17 THR 42 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 2d92A17 ARG 43 H 0.05 0.27 -0.86 -0.55 8.46 7.37 2d92A17 ARG 43 HA 0.04 0.15 0.92 -0.75 4.34 4.71 2d92A17 ARG 43 HB2 0.06 0.01 0.04 -0.04 1.90 1.97 2d92A17 ARG 43 HB3 0.08 -0.02 -0.03 -0.04 1.80 1.78 2d92A17 ARG 43 HG2 0.04 0.07 0.04 -0.04 1.67 1.77 2d92A17 ARG 43 HG3 0.04 -0.04 -0.24 -0.04 1.67 1.38 2d92A17 ARG 43 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 2d92A17 ARG 43 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2d92A17 SER 44 H 0.05 0.19 0.21 -0.55 8.46 8.36 2d92A17 SER 44 HA 0.13 0.24 1.20 -0.75 4.49 5.30 2d92A17 SER 44 HB2 0.05 -0.08 -0.03 -0.04 3.95 3.84 2d92A17 SER 44 HB3 0.07 0.07 0.14 -0.04 3.93 4.16 2d92A17 VAL 45 H 0.15 0.65 0.36 -0.55 8.24 8.84 2d92A17 VAL 45 HA -0.02 0.04 0.86 -0.75 4.13 4.27 2d92A17 VAL 45 HB -0.26 0.11 0.07 -0.04 2.12 2.00 2d92A17 VAL 45 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 2d92A17 VAL 45 HG23 -0.05 -0.02 -0.11 -0.04 0.95 0.72 2d92A17 ILE 46 H -0.05 0.23 0.28 -0.55 8.25 8.15 2d92A17 ILE 46 HA 0.04 0.31 0.88 -0.75 4.18 4.65 2d92A17 ILE 46 HB -0.03 0.06 0.17 -0.04 1.89 2.05 2d92A17 ILE 46 HG12 0.00 -0.00 0.08 -0.04 1.49 1.52 2d92A17 ILE 46 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.10 2d92A17 ILE 46 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.89 2d92A17 ILE 46 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.66 2d92A17 VAL 47 H 0.06 0.37 0.38 -0.55 8.24 8.50 2d92A17 VAL 47 HA -0.06 0.23 1.03 -0.75 4.13 4.58 2d92A17 VAL 47 HB 0.13 -0.06 -0.18 -0.04 2.12 1.97 2d92A17 VAL 47 HG13 0.09 -0.03 -0.38 -0.04 0.97 0.62 2d92A17 VAL 47 HG23 0.16 0.02 -0.26 -0.04 0.95 0.83 2d92A17 ILE 48 H 0.02 0.57 0.13 -0.55 8.25 8.42 2d92A17 ILE 48 HA 0.06 0.21 0.72 -0.75 4.18 4.42 2d92A17 ILE 48 HB 0.01 -0.11 0.39 -0.04 1.89 2.14 2d92A17 ILE 48 HG12 -0.06 0.25 0.01 -0.04 1.49 1.65 2d92A17 ILE 48 HG13 -0.09 -0.08 0.04 -0.04 1.21 1.04 2d92A17 ILE 48 HG23 -0.01 -0.05 -0.40 -0.04 0.93 0.43 2d92A17 ILE 48 HD13 -0.14 0.01 -0.09 -0.04 0.88 0.62 2d92A17 ARG 49 H 0.09 0.32 0.06 -0.55 8.46 8.38 2d92A17 ARG 49 HA 0.08 0.05 0.20 -0.75 4.34 3.90 2d92A17 ARG 49 HB2 0.07 -0.04 -0.25 -0.04 1.90 1.64 2d92A17 ARG 49 HB3 0.07 -0.16 -0.15 -0.04 1.80 1.53 2d92A17 ARG 49 HG2 0.04 -0.00 -0.12 -0.04 1.67 1.55 2d92A17 ARG 49 HG3 0.05 0.05 -0.28 -0.04 1.67 1.45 2d92A17 ARG 49 HD2 0.06 0.02 -0.07 -0.04 3.22 3.19 2d92A17 ARG 49 HD3 0.05 -0.01 -0.14 -0.04 3.22 3.08 2d92A17 SER 50 H 0.09 0.11 -0.08 -0.55 8.46 8.03 2d92A17 SER 50 HA 0.05 0.11 0.37 -0.75 4.49 4.27 2d92A17 SER 50 HB2 0.05 0.13 -0.43 -0.04 3.95 3.66 2d92A17 SER 50 HB3 0.05 -0.05 -0.22 -0.04 3.93 3.67 2d92A17 LEU 51 H 0.05 0.23 0.08 -0.55 8.37 8.18 2d92A17 LEU 51 HA 0.13 0.05 0.93 -0.75 4.35 4.71 2d92A17 LEU 51 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 2d92A17 LEU 51 HB3 0.06 -0.12 0.05 -0.04 1.64 1.58 2d92A17 LEU 51 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 2d92A17 LEU 51 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.75 2d92A17 LEU 51 HD23 0.00 -0.02 -0.41 -0.04 0.89 0.42 2d92A17 VAL 52 H 0.09 0.47 0.40 -0.55 8.24 8.65 2d92A17 VAL 52 HA 0.03 0.02 0.33 -0.75 4.13 3.76 2d92A17 VAL 52 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2d92A17 VAL 52 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 2d92A17 VAL 52 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 2d92A17 ALA 53 H 0.02 0.11 0.14 -0.55 8.40 8.12 2d92A17 ALA 53 HA 0.02 0.03 0.43 -0.75 4.34 4.07 2d92A17 ALA 53 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2d92A17 ASP 54 H 0.02 0.14 0.25 -0.55 8.40 8.26 2d92A17 ASP 54 HA 0.02 0.01 0.31 -0.75 4.63 4.21 2d92A17 ASP 54 HB2 0.01 0.20 -0.23 -0.04 2.71 2.65 2d92A17 ASP 54 HB3 0.01 -0.01 0.22 -0.04 2.70 2.87 2d92A17 GLY 55 H 0.04 0.48 -0.16 -0.55 8.43 8.25 2d92A17 GLY 55 HA2 0.03 0.20 0.53 -0.51 4.01 4.27 2d92A17 GLY 55 HA3 0.06 0.11 0.32 -0.51 4.01 3.99 2d92A17 VAL 56 H 0.05 0.26 0.09 -0.55 8.24 8.09 2d92A17 VAL 56 HA 0.04 0.13 0.31 -0.75 4.13 3.86 2d92A17 VAL 56 HB 0.15 -0.27 0.06 -0.04 2.12 2.01 2d92A17 VAL 56 HG13 0.07 0.10 -0.15 -0.04 0.97 0.95 2d92A17 VAL 56 HG23 0.03 0.06 0.10 -0.04 0.95 1.10 2d92A17 ALA 57 H 0.21 -0.08 -0.65 -0.55 8.40 7.32 2d92A17 ALA 57 HA -0.02 0.07 0.33 -0.75 4.34 3.97 2d92A17 ALA 57 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 2d92A17 GLU 58 H 0.05 0.09 -0.03 -0.55 8.60 8.17 2d92A17 GLU 58 HA 0.00 0.06 0.39 -0.75 4.29 3.99 2d92A17 GLU 58 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 2d92A17 GLU 58 HB3 0.02 -0.04 0.09 -0.04 1.99 2.03 2d92A17 GLU 58 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2d92A17 GLU 58 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 2d92A17 ARG 59 H 0.03 0.61 -0.33 -0.55 8.46 8.22 2d92A17 ARG 59 HA 0.01 0.00 0.23 -0.75 4.34 3.83 2d92A17 ARG 59 HB2 0.02 0.00 -0.05 -0.04 1.90 1.83 2d92A17 ARG 59 HB3 0.01 0.01 -0.10 -0.04 1.80 1.69 2d92A17 ARG 59 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.50 2d92A17 ARG 59 HG3 0.02 -0.00 -0.69 -0.04 1.67 0.96 2d92A17 ARG 59 HD2 0.02 -0.14 -0.22 -0.04 3.22 2.84 2d92A17 ARG 59 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.10 2d92A17 SER 60 H 0.01 0.41 -0.16 -0.55 8.46 8.18 2d92A17 SER 60 HA 0.00 0.00 0.39 -0.75 4.49 4.13 2d92A17 SER 60 HB2 -0.01 0.07 0.09 -0.04 3.95 4.05 2d92A17 SER 60 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.08 2d92A17 GLY 61 H -0.01 0.23 -0.28 -0.55 8.43 7.82 2d92A17 GLY 61 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2d92A17 GLY 61 HA3 -0.00 0.11 0.61 -0.51 4.01 4.22 2d92A17 GLY 62 H -0.03 -0.01 0.10 -0.55 8.43 7.94 2d92A17 GLY 62 HA2 -0.02 0.23 0.82 -0.51 4.01 4.53 2d92A17 GLY 62 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.62 2d92A17 LEU 63 H -0.07 -0.02 0.10 -0.55 8.37 7.84 2d92A17 LEU 63 HA -0.09 0.17 0.63 -0.75 4.35 4.30 2d92A17 LEU 63 HB2 -0.17 -0.05 -0.01 -0.04 1.64 1.37 2d92A17 LEU 63 HB3 -0.20 -0.01 -0.09 -0.04 1.64 1.30 2d92A17 LEU 63 HG -0.24 0.06 -0.07 -0.04 1.64 1.35 2d92A17 LEU 63 HD13 -0.16 -0.00 -0.15 -0.04 0.93 0.57 2d92A17 LEU 63 HD23 -0.80 -0.01 -0.09 -0.04 0.89 -0.05 2d92A17 LEU 64 H -0.06 0.20 0.11 -0.55 8.37 8.07 2d92A17 LEU 64 HA -0.01 0.14 0.55 -0.75 4.35 4.28 2d92A17 LEU 64 HB2 -0.00 -0.07 -0.14 -0.04 1.64 1.38 2d92A17 LEU 64 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 2d92A17 LEU 64 HG -0.02 0.07 -0.89 -0.04 1.64 0.75 2d92A17 LEU 64 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 2d92A17 LEU 64 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 2d92A17 PRO 65 HA 0.03 0.28 0.43 -0.51 4.44 4.67 2d92A17 PRO 65 HB2 0.04 0.13 0.06 -0.04 2.28 2.47 2d92A17 PRO 65 HB3 0.04 -0.09 0.11 -0.04 2.02 2.03 2d92A17 PRO 65 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2d92A17 PRO 65 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 2d92A17 PRO 65 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2d92A17 PRO 65 HD3 0.01 0.07 0.13 -0.04 3.65 3.82 2d92A17 GLY 66 H 0.05 0.31 0.27 -0.55 8.43 8.52 2d92A17 GLY 66 HA2 0.09 -0.01 0.30 -0.51 4.01 3.89 2d92A17 GLY 66 HA3 0.07 0.31 0.83 -0.51 4.01 4.71 2d92A17 ASP 67 H 0.04 0.29 -0.11 -0.55 8.40 8.08 2d92A17 ASP 67 HA 0.16 0.19 0.54 -0.75 4.63 4.77 2d92A17 ASP 67 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.66 2d92A17 ASP 67 HB3 -0.03 0.03 -0.15 -0.04 2.70 2.52 2d92A17 ARG 68 H -0.36 0.49 0.26 -0.55 8.46 8.30 2d92A17 ARG 68 HA -0.34 0.14 0.82 -0.75 4.34 4.22 2d92A17 ARG 68 HB2 -2.03 0.00 0.02 -0.04 1.90 -0.15 2d92A17 ARG 68 HB3 -1.55 -0.04 0.13 -0.04 1.80 0.30 2d92A17 ARG 68 HG2 -0.54 0.28 0.01 -0.04 1.67 1.37 2d92A17 ARG 68 HG3 -1.23 -0.09 -0.08 -0.04 1.67 0.22 2d92A17 ARG 68 HD2 -0.62 -0.06 -0.20 -0.04 3.22 2.31 2d92A17 ARG 68 HD3 -0.39 -0.09 -1.01 -0.04 3.22 1.70 2d92A17 LEU 69 H -0.19 0.64 0.29 -0.55 8.37 8.56 2d92A17 LEU 69 HA -0.13 0.12 0.71 -0.75 4.35 4.31 2d92A17 LEU 69 HB2 -0.07 -0.03 -0.06 -0.04 1.64 1.45 2d92A17 LEU 69 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 2d92A17 LEU 69 HG -0.03 -0.04 -0.43 -0.04 1.64 1.10 2d92A17 LEU 69 HD13 -0.05 -0.07 0.10 -0.04 0.93 0.87 2d92A17 LEU 69 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 2d92A17 VAL 70 H -0.09 0.37 0.15 -0.55 8.24 8.13 2d92A17 VAL 70 HA -0.10 0.17 0.72 -0.75 4.13 4.17 2d92A17 VAL 70 HB -0.05 -0.10 0.07 -0.04 2.12 2.00 2d92A17 VAL 70 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2d92A17 VAL 70 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.60 2d92A17 SER 71 H -0.02 0.17 0.27 -0.55 8.46 8.34 2d92A17 SER 71 HA 0.04 0.26 0.72 -0.75 4.49 4.76 2d92A17 SER 71 HB2 0.06 -0.30 0.04 -0.04 3.95 3.71 2d92A17 SER 71 HB3 0.03 0.07 -0.10 -0.04 3.93 3.89 2d92A17 VAL 72 H 0.14 0.33 0.14 -0.55 8.24 8.29 2d92A17 VAL 72 HA 0.08 0.08 0.82 -0.75 4.13 4.34 2d92A17 VAL 72 HB 0.03 0.03 0.00 -0.04 2.12 2.14 2d92A17 VAL 72 HG13 0.07 0.03 -0.21 -0.04 0.97 0.81 2d92A17 VAL 72 HG23 0.07 -0.02 -0.30 -0.04 0.95 0.65 2d92A17 ASN 73 H 0.11 0.41 0.01 -0.55 8.53 8.51 2d92A17 ASN 73 HA 0.12 0.00 0.36 -0.75 4.76 4.50 2d92A17 ASN 73 HB2 0.15 0.15 -0.36 -0.04 2.88 2.78 2d92A17 ASN 73 HB3 0.18 0.05 0.26 -0.04 2.79 3.24 2d92A17 ASN 73 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 2d92A17 ASN 73 HD22 0.04 0.20 -0.02 -0.04 7.74 7.92 2d92A17 GLU 74 H 0.09 0.06 -0.09 -0.55 8.60 8.11 2d92A17 GLU 74 HA -0.00 -0.05 0.23 -0.75 4.29 3.72 2d92A17 GLU 74 HB2 0.00 -0.06 -0.28 -0.04 2.09 1.71 2d92A17 GLU 74 HB3 -0.10 0.22 0.36 -0.04 1.99 2.43 2d92A17 GLU 74 HG2 -0.11 -0.02 0.07 -0.04 2.34 2.25 2d92A17 GLU 74 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.22 2d92A17 TYR 75 H 0.12 -0.09 -0.20 -0.55 8.29 7.58 2d92A17 TYR 75 HA 0.00 0.20 0.81 -0.75 4.56 4.82 2d92A17 TYR 75 HB2 0.01 0.11 -0.01 -0.04 3.06 3.14 2d92A17 TYR 75 HB3 0.01 -0.03 -0.12 -0.04 2.98 2.79 2d92A17 TYR 75 HD2 0.01 0.08 -0.17 -0.04 7.15 7.02 2d92A17 TYR 75 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2d92A17 CYS 76 H 0.02 0.23 0.04 -0.55 8.50 8.25 2d92A17 CYS 76 HA 0.02 0.08 0.55 -0.75 4.58 4.48 2d92A17 CYS 76 HB2 0.01 0.04 0.21 -0.04 2.97 3.20 2d92A17 CYS 76 HB3 0.01 0.00 0.10 -0.04 2.97 3.04 2d92A17 LEU 77 H 0.03 0.53 0.43 -0.55 8.37 8.81 2d92A17 LEU 77 HA 0.03 0.13 0.57 -0.75 4.35 4.32 2d92A17 LEU 77 HB2 -0.00 0.14 -0.11 -0.04 1.64 1.63 2d92A17 LEU 77 HB3 0.01 -0.11 0.08 -0.04 1.64 1.57 2d92A17 LEU 77 HG 0.07 0.16 -0.05 -0.04 1.64 1.77 2d92A17 LEU 77 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 2d92A17 LEU 77 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 2d92A17 ASP 78 H 0.01 0.07 -0.66 -0.55 8.40 7.27 2d92A17 ASP 78 HA -0.03 0.05 0.61 -0.75 4.63 4.51 2d92A17 ASP 78 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 2d92A17 ASP 78 HB3 -0.01 0.03 0.01 -0.04 2.70 2.70 2d92A17 ASN 79 H -0.01 0.17 0.35 -0.55 8.53 8.49 2d92A17 ASN 79 HA 0.02 0.21 0.39 -0.75 4.76 4.62 2d92A17 ASN 79 HB2 0.01 0.17 0.24 -0.04 2.88 3.26 2d92A17 ASN 79 HB3 0.02 -0.07 0.22 -0.04 2.79 2.93 2d92A17 ASN 79 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 2d92A17 ASN 79 HD22 0.03 0.40 0.27 -0.04 7.74 8.39 2d92A17 THR 80 H 0.01 0.17 -0.14 -0.55 8.28 7.76 2d92A17 THR 80 HA 0.02 0.19 0.76 -0.75 4.39 4.60 2d92A17 THR 80 HB 0.01 -0.02 -0.10 -0.04 4.32 4.16 2d92A17 THR 80 HG23 0.01 -0.06 -0.11 -0.04 1.22 1.02 2d92A17 SER 81 H 0.01 0.18 0.10 -0.55 8.46 8.21 2d92A17 SER 81 HA 0.02 0.14 0.48 -0.75 4.49 4.37 2d92A17 SER 81 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2d92A17 SER 81 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 2d92A17 LEU 82 H 0.02 0.22 0.15 -0.55 8.37 8.21 2d92A17 LEU 82 HA 0.01 0.09 0.24 -0.75 4.35 3.94 2d92A17 LEU 82 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2d92A17 LEU 82 HB3 0.01 -0.03 0.14 -0.04 1.64 1.73 2d92A17 LEU 82 HG 0.00 0.02 -0.29 -0.04 1.64 1.34 2d92A17 LEU 82 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2d92A17 LEU 82 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2d92A17 ALA 83 H 0.00 0.08 -0.29 -0.55 8.40 7.65 2d92A17 ALA 83 HA -0.01 0.08 0.35 -0.75 4.34 4.01 2d92A17 ALA 83 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2d92A17 GLU 84 H 0.00 0.14 -0.23 -0.55 8.60 7.96 2d92A17 GLU 84 HA -0.01 0.07 0.41 -0.75 4.29 4.01 2d92A17 GLU 84 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2d92A17 GLU 84 HB3 0.01 0.05 -0.07 -0.04 1.99 1.93 2d92A17 GLU 84 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2d92A17 GLU 84 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 2d92A17 ALA 85 H -0.00 0.54 -0.25 -0.55 8.40 8.15 2d92A17 ALA 85 HA -0.02 0.05 0.31 -0.75 4.34 3.93 2d92A17 ALA 85 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2d92A17 VAL 86 H -0.01 0.73 -0.07 -0.55 8.24 8.34 2d92A17 VAL 86 HA -0.04 0.00 0.36 -0.75 4.13 3.70 2d92A17 VAL 86 HB -0.02 0.09 0.12 -0.04 2.12 2.27 2d92A17 VAL 86 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 2d92A17 VAL 86 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2d92A17 GLU 87 H -0.03 0.47 -0.23 -0.55 8.60 8.25 2d92A17 GLU 87 HA -0.05 0.03 0.39 -0.75 4.29 3.91 2d92A17 GLU 87 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 2d92A17 GLU 87 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.88 2d92A17 GLU 87 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.30 2d92A17 GLU 87 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2d92A17 ILE 88 H -0.08 0.45 -0.30 -0.55 8.25 7.78 2d92A17 ILE 88 HA -0.24 0.04 0.40 -0.75 4.18 3.63 2d92A17 ILE 88 HB -0.12 0.13 0.15 -0.04 1.89 2.01 2d92A17 ILE 88 HG12 -0.24 -0.03 -0.02 -0.04 1.49 1.16 2d92A17 ILE 88 HG13 -0.10 0.07 0.04 -0.04 1.21 1.18 2d92A17 ILE 88 HG23 -0.43 -0.03 -0.11 -0.04 0.93 0.32 2d92A17 ILE 88 HD13 -0.01 -0.06 -0.18 -0.04 0.88 0.59 2d92A17 LEU 89 H -0.09 0.46 -0.18 -0.55 8.37 8.02 2d92A17 LEU 89 HA -0.08 0.05 0.45 -0.75 4.35 4.02 2d92A17 LEU 89 HB2 -0.08 0.11 0.13 -0.04 1.64 1.76 2d92A17 LEU 89 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.39 2d92A17 LEU 89 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2d92A17 LEU 89 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 2d92A17 LEU 89 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.87 2d92A17 LYS 90 H -0.08 0.34 -0.27 -0.55 8.42 7.85 2d92A17 LYS 90 HA -0.08 0.08 0.60 -0.75 4.32 4.18 2d92A17 LYS 90 HB2 -0.06 0.03 0.14 -0.04 1.87 1.94 2d92A17 LYS 90 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.70 2d92A17 LYS 90 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 2d92A17 LYS 90 HG3 -0.08 -0.05 -0.02 -0.04 1.46 1.27 2d92A17 LYS 90 HD2 -0.05 -0.09 -0.06 -0.04 1.69 1.45 2d92A17 LYS 90 HD3 -0.05 0.00 -0.20 -0.04 1.68 1.40 2d92A17 LYS 90 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 2d92A17 LYS 90 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2d92A17 ALA 91 H -0.09 0.33 -0.21 -0.55 8.40 7.88 2d92A17 ALA 91 HA -0.04 0.05 0.59 -0.75 4.34 4.19 2d92A17 ALA 91 HB3 -0.07 -0.04 0.07 -0.04 1.41 1.33 2d92A17 VAL 92 H -0.10 0.13 -0.36 -0.55 8.24 7.36 2d92A17 VAL 92 HA -0.04 -0.00 0.39 -0.75 4.13 3.73 2d92A17 VAL 92 HB -0.10 0.09 0.13 -0.04 2.12 2.20 2d92A17 VAL 92 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 2d92A17 VAL 92 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 2d92A17 PRO 93 HA 0.00 0.08 0.42 -0.51 4.44 4.43 2d92A17 PRO 93 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 2d92A17 PRO 93 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 2d92A17 PRO 93 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2d92A17 PRO 93 HG3 0.05 -0.03 0.09 -0.04 2.03 2.10 2d92A17 PRO 93 HD2 0.05 0.03 0.21 -0.04 3.68 3.94 2d92A17 PRO 93 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 2d92A17 PRO 94 HA -0.01 0.06 0.29 -0.51 4.44 4.27 2d92A17 PRO 94 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.17 2d92A17 PRO 94 HB3 -0.01 0.07 -0.12 -0.04 2.02 1.92 2d92A17 PRO 94 HG2 -0.00 -0.02 -0.03 -0.04 2.03 1.94 2d92A17 PRO 94 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 2d92A17 PRO 94 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 2d92A17 PRO 94 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 2d92A17 GLY 95 H -0.01 0.47 0.22 -0.55 8.43 8.57 2d92A17 GLY 95 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2d92A17 GLY 95 HA3 -0.01 0.16 0.75 -0.51 4.01 4.40 2d92A17 LEU 96 H -0.03 0.08 0.13 -0.55 8.37 8.01 2d92A17 LEU 96 HA -0.09 -0.01 0.32 -0.75 4.35 3.82 2d92A17 LEU 96 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 2d92A17 LEU 96 HB3 -0.11 0.02 0.06 -0.04 1.64 1.58 2d92A17 LEU 96 HG -0.19 0.00 -0.06 -0.04 1.64 1.35 2d92A17 LEU 96 HD13 -0.98 -0.01 -0.34 -0.04 0.93 -0.44 2d92A17 LEU 96 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.57 2d92A17 VAL 97 H -0.11 0.31 0.26 -0.55 8.24 8.15 2d92A17 VAL 97 HA -0.02 0.19 0.96 -0.75 4.13 4.50 2d92A17 VAL 97 HB 0.02 -0.10 0.30 -0.04 2.12 2.30 2d92A17 VAL 97 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 2d92A17 VAL 97 HG23 0.02 0.08 -0.09 -0.04 0.95 0.91 2d92A17 HIS 98 H 0.04 0.25 0.05 -0.55 8.41 8.21 2d92A17 HIS 98 HA 0.01 0.22 0.71 -0.75 4.63 4.81 2d92A17 HIS 98 HB2 0.02 0.01 0.15 -0.04 3.26 3.40 2d92A17 HIS 98 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 2d92A17 HIS 98 HD2 -0.00 0.03 -0.22 -0.04 6.97 6.73 2d92A17 HIS 98 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 2d92A17 LEU 99 H 0.06 0.58 0.27 -0.55 8.37 8.73 2d92A17 LEU 99 HA 0.05 0.05 0.97 -0.75 4.35 4.66 2d92A17 LEU 99 HB2 0.00 0.23 0.22 -0.04 1.64 2.05 2d92A17 LEU 99 HB3 0.05 -0.13 0.02 -0.04 1.64 1.54 2d92A17 LEU 99 HG -0.01 0.17 0.18 -0.04 1.64 1.93 2d92A17 LEU 99 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.58 2d92A17 LEU 99 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2d92A17 GLY 100 H 0.00 0.16 0.23 -0.55 8.43 8.27 2d92A17 GLY 100 HA2 -0.02 0.33 0.69 -0.51 4.01 4.50 2d92A17 GLY 100 HA3 -0.03 -0.04 0.26 -0.51 4.01 3.69 2d92A17 ILE 101 H -0.04 0.50 0.39 -0.55 8.25 8.55 2d92A17 ILE 101 HA -0.10 0.18 0.94 -0.75 4.18 4.44 2d92A17 ILE 101 HB -0.05 0.04 0.04 -0.04 1.89 1.88 2d92A17 ILE 101 HG12 -0.07 0.04 -0.41 -0.04 1.49 1.00 2d92A17 ILE 101 HG13 -0.10 -0.02 -0.16 -0.04 1.21 0.90 2d92A17 ILE 101 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2d92A17 ILE 101 HD13 -0.14 0.03 -0.17 -0.04 0.88 0.56 2d92A17 CYS 102 H -0.15 0.50 0.16 -0.55 8.50 8.46 2d92A17 CYS 102 HA -0.04 0.20 1.03 -0.75 4.58 5.02 2d92A17 CYS 102 HB2 -0.43 0.14 0.21 -0.04 2.97 2.85 2d92A17 CYS 102 HB3 -0.18 -0.02 0.04 -0.04 2.97 2.76 2d92A17 SER 103 H 0.04 0.24 0.15 -0.55 8.46 8.34 2d92A17 SER 103 HA 0.07 -0.05 0.35 -0.75 4.49 4.10 2d92A17 SER 103 HB2 0.07 -0.04 0.19 -0.04 3.95 4.13 2d92A17 SER 103 HB3 0.05 0.09 0.05 -0.04 3.93 4.08 2d92A17 GLY 104 H 0.13 -0.01 0.06 -0.55 8.43 8.07 2d92A17 GLY 104 HA2 0.19 0.29 0.86 -0.51 4.01 4.84 2d92A17 GLY 104 HA3 0.32 0.12 0.23 -0.51 4.01 4.17 2d92A17 PRO 105 HA -0.03 0.08 0.43 -0.51 4.44 4.41 2d92A17 PRO 105 HB2 -0.01 0.05 0.10 -0.04 2.28 2.37 2d92A17 PRO 105 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 2d92A17 PRO 105 HG2 0.02 0.00 0.15 -0.04 2.03 2.16 2d92A17 PRO 105 HG3 -0.06 0.01 0.10 -0.04 2.03 2.03 2d92A17 PRO 105 HD2 0.12 0.29 0.07 -0.04 3.68 4.12 2d92A17 PRO 105 HD3 -0.18 0.10 0.13 -0.04 3.65 3.66 2d92A17 SER 106 H 0.00 0.29 0.28 -0.55 8.46 8.49 2d92A17 SER 106 HA 0.02 -0.04 0.33 -0.75 4.49 4.04 2d92A17 SER 106 HB2 0.01 -0.07 0.03 -0.04 3.95 3.88 2d92A17 SER 106 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2d92A17 SER 107 H 0.02 0.09 0.21 -0.55 8.46 8.23 2d92A17 SER 107 HA 0.01 0.22 0.84 -0.75 4.49 4.80 2d92A17 SER 107 HB2 0.02 0.16 -0.03 -0.04 3.95 4.05 2d92A17 SER 107 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 2d92A17 GLY 108 H 0.01 -0.02 -0.03 -0.55 8.43 7.83 2d92A17 GLY 108 HA2 0.01 0.12 0.28 -0.51 4.01 3.91 2d92A17 GLY 108 HA3 0.01 0.04 0.19 -0.51 4.01 3.74