============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 10 1.000 -20.880 0.935 -17.972 -99.200 -91.000 TYR 26 0.840 -18.075 4.078 -13.400 -99.200 -91.000 PHE 38 1.000 -2.999 -1.357 -7.617 -99.200 -91.000 HIS 39 0.900 -10.535 3.558 -7.934 -99.200 -91.000 PHE 43 1.000 0.167 2.983 -8.806 -99.200 -91.000 TYR 47 0.840 7.868 3.476 5.676 -99.200 -91.000 TYR 57 0.840 4.103 1.189 -10.894 -99.200 -91.000 HIS 61 0.900 7.263 -9.445 -0.945 -99.200 -91.000 TYR 65 0.840 6.027 -0.883 0.164 -99.200 -91.000 HIS 69 0.900 9.010 5.167 2.769 -99.200 -91.000 PHE 70 1.000 11.933 -0.793 -5.416 -99.200 -91.000 PHE 74 1.000 11.164 -2.990 -2.729 -99.200 -91.000 TYR 80 0.840 23.454 -10.862 -1.551 -99.200 -91.000 PHE 84 1.000 11.718 -12.994 -6.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8yA3 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.64 2d8yA3 GLY 1 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 2d8yA3 SER 2 H 0.00 0.23 0.14 -0.55 8.46 8.28 2d8yA3 SER 2 HA 0.00 0.13 0.75 -0.75 4.49 4.62 2d8yA3 SER 2 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2d8yA3 SER 2 HB3 0.00 -0.04 0.13 -0.04 3.93 3.99 2d8yA3 SER 3 H 0.00 0.12 0.16 -0.55 8.46 8.19 2d8yA3 SER 3 HA 0.00 0.16 0.77 -0.75 4.49 4.67 2d8yA3 SER 3 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2d8yA3 SER 3 HB3 0.00 0.04 0.00 -0.04 3.93 3.94 2d8yA3 GLY 4 H 0.00 0.20 0.19 -0.55 8.43 8.28 2d8yA3 GLY 4 HA2 0.00 0.18 0.97 -0.51 4.01 4.66 2d8yA3 GLY 4 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 2d8yA3 SER 5 H 0.01 0.20 0.07 -0.55 8.46 8.19 2d8yA3 SER 5 HA 0.01 0.23 0.86 -0.75 4.49 4.83 2d8yA3 SER 5 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2d8yA3 SER 5 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 2d8yA3 SER 6 H 0.01 0.22 -0.33 -0.55 8.46 7.80 2d8yA3 SER 6 HA 0.01 0.13 0.66 -0.75 4.49 4.54 2d8yA3 SER 6 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.80 2d8yA3 SER 6 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.81 2d8yA3 GLY 7 H 0.01 0.24 0.06 -0.55 8.43 8.20 2d8yA3 GLY 7 HA2 0.02 0.12 0.82 -0.51 4.01 4.46 2d8yA3 GLY 7 HA3 0.02 0.07 0.22 -0.51 4.01 3.80 2d8yA3 MET 8 H 0.03 0.14 0.07 -0.55 8.47 8.16 2d8yA3 MET 8 HA 0.04 0.01 0.39 -0.75 4.52 4.21 2d8yA3 MET 8 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 2d8yA3 MET 8 HB3 0.06 0.06 -0.04 -0.04 2.03 2.07 2d8yA3 MET 8 HG2 0.03 -0.03 0.05 -0.04 2.63 2.64 2d8yA3 MET 8 HG3 0.04 0.01 0.03 -0.04 2.56 2.59 2d8yA3 MET 8 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 2d8yA3 LYS 9 H 0.05 0.10 0.25 -0.55 8.42 8.27 2d8yA3 LYS 9 HA 0.06 0.06 0.57 -0.75 4.32 4.25 2d8yA3 LYS 9 HB2 0.04 -0.04 0.19 -0.04 1.87 2.01 2d8yA3 LYS 9 HB3 0.03 0.03 -0.07 -0.04 1.79 1.74 2d8yA3 LYS 9 HG2 0.02 0.11 0.01 -0.04 1.46 1.56 2d8yA3 LYS 9 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2d8yA3 LYS 9 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2d8yA3 LYS 9 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2d8yA3 LYS 9 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.91 2d8yA3 LYS 9 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2d8yA3 PHE 10 H 0.12 0.12 0.14 -0.55 8.34 8.16 2d8yA3 PHE 10 HA -0.02 0.20 0.86 -0.75 4.62 4.90 2d8yA3 PHE 10 HB2 -0.05 0.04 -0.20 -0.04 3.15 2.90 2d8yA3 PHE 10 HB3 -0.09 -0.07 0.08 -0.04 3.06 2.93 2d8yA3 PHE 10 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 2d8yA3 PHE 10 HE2 -0.03 -0.01 -0.00 -0.04 7.38 7.30 2d8yA3 PHE 10 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 2d8yA3 GLN 11 H 0.11 0.07 0.11 -0.55 8.47 8.21 2d8yA3 GLN 11 HA -0.12 0.11 0.70 -0.75 4.36 4.31 2d8yA3 GLN 11 HB2 0.02 -0.07 -0.12 -0.04 2.15 1.94 2d8yA3 GLN 11 HB3 -0.01 0.12 -0.19 -0.04 2.02 1.90 2d8yA3 GLN 11 HG2 0.15 -0.09 -0.04 -0.04 2.40 2.39 2d8yA3 GLN 11 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 2d8yA3 GLN 11 HE21 -0.14 -0.05 -0.16 -0.04 6.97 6.57 2d8yA3 GLN 11 HE22 -0.13 0.01 0.01 -0.04 7.69 7.53 2d8yA3 ALA 12 H -0.07 0.12 0.15 -0.55 8.40 8.05 2d8yA3 ALA 12 HA -0.03 0.11 0.47 -0.75 4.34 4.13 2d8yA3 ALA 12 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 2d8yA3 PRO 13 HA -0.02 0.10 0.45 -0.51 4.44 4.46 2d8yA3 PRO 13 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 2d8yA3 PRO 13 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2d8yA3 PRO 13 HG2 -0.02 0.03 0.16 -0.04 2.03 2.16 2d8yA3 PRO 13 HG3 -0.03 0.05 0.10 -0.04 2.03 2.12 2d8yA3 PRO 13 HD2 -0.04 -0.09 0.24 -0.04 3.68 3.75 2d8yA3 PRO 13 HD3 -0.04 0.13 0.19 -0.04 3.65 3.90 2d8yA3 ALA 14 H -0.02 0.17 -0.00 -0.55 8.40 8.01 2d8yA3 ALA 14 HA -0.01 0.13 0.27 -0.75 4.34 3.97 2d8yA3 ALA 14 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.23 2d8yA3 ARG 15 H -0.01 0.25 0.14 -0.55 8.46 8.29 2d8yA3 ARG 15 HA -0.01 0.15 0.82 -0.75 4.34 4.55 2d8yA3 ARG 15 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.96 2d8yA3 ARG 15 HB3 0.01 -0.05 -0.12 -0.04 1.80 1.60 2d8yA3 ARG 15 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2d8yA3 ARG 15 HG3 -0.03 0.23 -0.22 -0.04 1.67 1.61 2d8yA3 ARG 15 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2d8yA3 ARG 15 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2d8yA3 GLU 16 H -0.03 0.12 0.14 -0.55 8.60 8.28 2d8yA3 GLU 16 HA -0.04 0.20 0.71 -0.75 4.29 4.40 2d8yA3 GLU 16 HB2 -0.04 0.07 0.05 -0.04 2.09 2.13 2d8yA3 GLU 16 HB3 -0.06 -0.07 0.09 -0.04 1.99 1.91 2d8yA3 GLU 16 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.23 2d8yA3 GLU 16 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2d8yA3 THR 17 H -0.09 0.24 0.17 -0.55 8.28 8.06 2d8yA3 THR 17 HA -0.08 -0.01 0.70 -0.75 4.39 4.24 2d8yA3 THR 17 HB -0.07 0.04 -0.15 -0.04 4.32 4.10 2d8yA3 THR 17 HG23 -0.04 -0.01 -0.30 -0.04 1.22 0.82 2d8yA3 CYS 18 H -0.16 0.71 0.29 -0.55 8.50 8.79 2d8yA3 CYS 18 HA -0.35 0.22 0.47 -0.75 4.58 4.17 2d8yA3 CYS 18 HB2 -0.75 0.14 0.14 -0.04 2.97 2.45 2d8yA3 CYS 18 HB3 -0.16 -0.28 0.25 -0.04 2.97 2.74 2d8yA3 VAL 19 H -0.51 0.53 0.37 -0.55 8.24 8.08 2d8yA3 VAL 19 HA -0.17 0.18 0.61 -0.75 4.13 4.00 2d8yA3 VAL 19 HB -0.21 0.05 0.22 -0.04 2.12 2.13 2d8yA3 VAL 19 HG13 -0.27 0.02 0.08 -0.04 0.97 0.76 2d8yA3 VAL 19 HG23 -1.28 0.05 -0.03 -0.04 0.95 -0.35 2d8yA3 GLU 20 H -0.14 -0.21 -0.57 -0.55 8.60 7.14 2d8yA3 GLU 20 HA 0.04 0.33 0.94 -0.75 4.29 4.86 2d8yA3 GLU 20 HB2 0.09 -0.23 0.14 -0.04 2.09 2.04 2d8yA3 GLU 20 HB3 0.11 0.12 -0.01 -0.04 1.99 2.16 2d8yA3 GLU 20 HG2 0.29 0.19 -0.13 -0.04 2.34 2.65 2d8yA3 GLU 20 HG3 0.37 -0.12 -0.13 -0.04 2.34 2.43 2d8yA3 CYS 21 H 0.02 -0.08 0.10 -0.55 8.50 7.99 2d8yA3 CYS 21 HA 0.03 0.28 0.70 -0.75 4.58 4.84 2d8yA3 CYS 21 HB2 0.06 0.10 0.06 -0.04 2.97 3.15 2d8yA3 CYS 21 HB3 0.08 0.01 0.04 -0.04 2.97 3.07 2d8yA3 GLN 22 H -0.04 -0.12 -0.21 -0.55 8.47 7.56 2d8yA3 GLN 22 HA -0.05 0.30 0.34 -0.75 4.36 4.19 2d8yA3 GLN 22 HB2 -0.00 0.19 0.19 -0.04 2.15 2.48 2d8yA3 GLN 22 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 2d8yA3 GLN 22 HG2 -0.00 0.06 -0.53 -0.04 2.40 1.88 2d8yA3 GLN 22 HG3 -0.01 0.00 -0.12 -0.04 2.39 2.22 2d8yA3 GLN 22 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.81 2d8yA3 GLN 22 HE22 -0.07 -0.06 0.06 -0.04 7.69 7.57 2d8yA3 LYS 23 H -0.03 -0.07 0.09 -0.55 8.42 7.86 2d8yA3 LYS 23 HA 0.03 0.30 0.90 -0.75 4.32 4.80 2d8yA3 LYS 23 HB2 0.18 -0.16 -0.07 -0.04 1.87 1.79 2d8yA3 LYS 23 HB3 0.14 0.06 -0.07 -0.04 1.79 1.87 2d8yA3 LYS 23 HG2 0.05 0.05 -0.00 -0.04 1.46 1.51 2d8yA3 LYS 23 HG3 0.05 0.20 -0.44 -0.04 1.46 1.23 2d8yA3 LYS 23 HD2 0.04 0.08 -0.05 -0.04 1.69 1.72 2d8yA3 LYS 23 HD3 0.10 -0.12 -0.08 -0.04 1.68 1.54 2d8yA3 LYS 23 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 2d8yA3 LYS 23 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 2d8yA3 THR 24 H 0.05 0.20 0.11 -0.55 8.28 8.09 2d8yA3 THR 24 HA -0.02 0.19 0.49 -0.75 4.39 4.31 2d8yA3 THR 24 HB 0.06 -0.04 0.16 -0.04 4.32 4.46 2d8yA3 THR 24 HG23 -0.13 0.04 -0.07 -0.04 1.22 1.02 2d8yA3 VAL 25 H -0.04 0.18 0.16 -0.55 8.24 7.99 2d8yA3 VAL 25 HA 0.30 -0.00 0.44 -0.75 4.13 4.12 2d8yA3 VAL 25 HB -0.07 -0.04 -0.11 -0.04 2.12 1.86 2d8yA3 VAL 25 HG13 0.05 0.05 -0.32 -0.04 0.97 0.71 2d8yA3 VAL 25 HG23 -0.41 0.01 -0.21 -0.04 0.95 0.29 2d8yA3 TYR 26 H 0.33 0.08 0.15 -0.55 8.29 8.30 2d8yA3 TYR 26 HA -0.03 0.24 0.55 -0.75 4.56 4.56 2d8yA3 TYR 26 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.12 2d8yA3 TYR 26 HB3 -0.05 -0.07 0.08 -0.04 2.98 2.91 2d8yA3 TYR 26 HD2 -0.10 0.05 0.02 -0.04 7.15 7.08 2d8yA3 TYR 26 HE2 -0.25 0.02 -0.01 -0.04 6.85 6.57 2d8yA3 PRO 27 HA 0.05 0.12 0.39 -0.51 4.44 4.49 2d8yA3 PRO 27 HB2 0.07 0.07 0.10 -0.04 2.28 2.48 2d8yA3 PRO 27 HB3 0.07 0.05 0.13 -0.04 2.02 2.23 2d8yA3 PRO 27 HG2 0.13 0.05 -0.00 -0.04 2.03 2.16 2d8yA3 PRO 27 HG3 0.15 0.08 0.07 -0.04 2.03 2.29 2d8yA3 PRO 27 HD2 0.19 0.08 0.20 -0.04 3.68 4.12 2d8yA3 PRO 27 HD3 -0.07 0.20 0.19 -0.04 3.65 3.92 2d8yA3 MET 28 H 0.13 -0.09 -0.81 -0.55 8.47 7.15 2d8yA3 MET 28 HA 0.04 0.27 0.86 -0.75 4.52 4.94 2d8yA3 MET 28 HB2 0.01 0.05 0.05 -0.04 2.15 2.22 2d8yA3 MET 28 HB3 0.04 0.03 -0.03 -0.04 2.03 2.03 2d8yA3 MET 28 HG2 0.06 -0.07 -0.01 -0.04 2.63 2.57 2d8yA3 MET 28 HG3 0.02 0.01 -0.17 -0.04 2.56 2.38 2d8yA3 MET 28 HE3 -0.05 0.00 -0.09 -0.04 2.10 1.93 2d8yA3 GLU 29 H 0.10 0.11 -0.10 -0.55 8.60 8.16 2d8yA3 GLU 29 HA 0.04 0.27 0.86 -0.75 4.29 4.71 2d8yA3 GLU 29 HB2 0.09 -0.15 0.26 -0.04 2.09 2.25 2d8yA3 GLU 29 HB3 -0.00 0.09 0.02 -0.04 1.99 2.05 2d8yA3 GLU 29 HG2 0.10 -0.09 0.07 -0.04 2.34 2.38 2d8yA3 GLU 29 HG3 0.23 -0.05 0.03 -0.04 2.34 2.51 2d8yA3 ARG 30 H 0.06 0.15 -0.33 -0.55 8.46 7.79 2d8yA3 ARG 30 HA 0.03 0.05 0.63 -0.75 4.34 4.30 2d8yA3 ARG 30 HB2 0.03 0.15 -0.12 -0.04 1.90 1.92 2d8yA3 ARG 30 HB3 0.02 0.02 0.08 -0.04 1.80 1.89 2d8yA3 ARG 30 HG2 -0.01 -0.03 -0.37 -0.04 1.67 1.21 2d8yA3 ARG 30 HG3 -0.02 -0.05 -0.15 -0.04 1.67 1.41 2d8yA3 ARG 30 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 2d8yA3 ARG 30 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2d8yA3 LEU 31 H -0.00 0.61 0.30 -0.55 8.37 8.73 2d8yA3 LEU 31 HA -0.07 0.15 0.89 -0.75 4.35 4.56 2d8yA3 LEU 31 HB2 -0.08 -0.04 -0.08 -0.04 1.64 1.40 2d8yA3 LEU 31 HB3 -0.11 0.09 -0.05 -0.04 1.64 1.53 2d8yA3 LEU 31 HG -0.28 0.07 -0.10 -0.04 1.64 1.28 2d8yA3 LEU 31 HD13 -0.25 -0.02 -0.05 -0.04 0.93 0.56 2d8yA3 LEU 31 HD23 -0.94 -0.04 -0.46 -0.04 0.89 -0.59 2d8yA3 LEU 32 H -0.07 0.20 0.10 -0.55 8.37 8.05 2d8yA3 LEU 32 HA -0.02 0.16 0.49 -0.75 4.35 4.23 2d8yA3 LEU 32 HB2 -0.03 0.05 0.08 -0.04 1.64 1.70 2d8yA3 LEU 32 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 2d8yA3 LEU 32 HG 0.00 0.04 -0.05 -0.04 1.64 1.59 2d8yA3 LEU 32 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 2d8yA3 LEU 32 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 2d8yA3 ALA 33 H 0.09 0.66 0.24 -0.55 8.40 8.85 2d8yA3 ALA 33 HA -0.19 0.06 0.68 -0.75 4.34 4.13 2d8yA3 ALA 33 HB3 -0.59 0.01 -0.16 -0.04 1.41 0.64 2d8yA3 ASN 34 H 0.12 0.17 0.05 -0.55 8.53 8.32 2d8yA3 ASN 34 HA 0.14 0.06 0.28 -0.75 4.76 4.49 2d8yA3 ASN 34 HB2 0.20 0.12 -0.44 -0.04 2.88 2.72 2d8yA3 ASN 34 HB3 0.18 0.07 0.18 -0.04 2.79 3.18 2d8yA3 ASN 34 HD21 0.29 0.00 -0.03 -0.04 7.03 7.25 2d8yA3 ASN 34 HD22 0.43 -0.12 -0.09 -0.04 7.74 7.92 2d8yA3 GLN 35 H 0.08 0.01 -0.16 -0.55 8.47 7.85 2d8yA3 GLN 35 HA 0.05 -0.02 0.21 -0.75 4.36 3.84 2d8yA3 GLN 35 HB2 0.07 0.25 -0.01 -0.04 2.15 2.42 2d8yA3 GLN 35 HB3 0.04 -0.00 0.16 -0.04 2.02 2.18 2d8yA3 GLN 35 HG2 0.05 -0.04 -0.03 -0.04 2.40 2.33 2d8yA3 GLN 35 HG3 0.06 -0.03 -0.28 -0.04 2.39 2.11 2d8yA3 GLN 35 HE21 0.05 0.04 -0.07 -0.04 6.97 6.95 2d8yA3 GLN 35 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2d8yA3 GLN 36 H 0.11 -0.04 -0.44 -0.55 8.47 7.56 2d8yA3 GLN 36 HA -0.01 0.13 0.67 -0.75 4.36 4.39 2d8yA3 GLN 36 HB2 0.33 0.23 -0.09 -0.04 2.15 2.57 2d8yA3 GLN 36 HB3 -0.17 -0.05 -0.02 -0.04 2.02 1.74 2d8yA3 GLN 36 HG2 0.01 -0.01 0.11 -0.04 2.40 2.47 2d8yA3 GLN 36 HG3 0.10 0.19 -0.33 -0.04 2.39 2.31 2d8yA3 GLN 36 HE21 0.17 0.00 0.03 -0.04 6.97 7.14 2d8yA3 GLN 36 HE22 0.29 0.04 -0.02 -0.04 7.69 7.96 2d8yA3 VAL 37 H -0.14 0.21 0.13 -0.55 8.24 7.89 2d8yA3 VAL 37 HA -0.07 0.08 0.51 -0.75 4.13 3.90 2d8yA3 VAL 37 HB -0.18 0.24 0.15 -0.04 2.12 2.28 2d8yA3 VAL 37 HG13 -0.13 -0.02 -0.28 -0.04 0.97 0.49 2d8yA3 VAL 37 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.80 2d8yA3 PHE 38 H 0.01 0.57 0.29 -0.55 8.34 8.66 2d8yA3 PHE 38 HA -0.08 -0.01 0.96 -0.75 4.62 4.73 2d8yA3 PHE 38 HB2 -0.27 0.24 0.01 -0.04 3.15 3.08 2d8yA3 PHE 38 HB3 -0.02 -0.05 -0.08 -0.04 3.06 2.86 2d8yA3 PHE 38 HD2 0.04 -0.00 -0.12 -0.04 7.28 7.16 2d8yA3 PHE 38 HE2 0.07 0.13 -0.09 -0.04 7.38 7.44 2d8yA3 PHE 38 HZ 0.08 0.16 -0.04 -0.04 7.32 7.48 2d8yA3 HIS 39 H 0.20 0.08 0.18 -0.55 8.41 8.32 2d8yA3 HIS 39 HA 0.03 0.39 0.86 -0.75 4.63 5.15 2d8yA3 HIS 39 HB2 0.08 -0.03 0.26 -0.04 3.26 3.54 2d8yA3 HIS 39 HB3 0.05 -0.14 0.13 -0.04 3.20 3.20 2d8yA3 HIS 39 HD2 0.02 0.33 0.11 -0.04 6.97 7.39 2d8yA3 HIS 39 HE1 0.02 0.04 -0.12 -0.04 7.75 7.64 2d8yA3 ILE 40 H 0.12 0.35 0.23 -0.55 8.25 8.41 2d8yA3 ILE 40 HA 0.02 0.08 0.29 -0.75 4.18 3.81 2d8yA3 ILE 40 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2d8yA3 ILE 40 HG12 -0.00 0.06 0.02 -0.04 1.49 1.53 2d8yA3 ILE 40 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.14 2d8yA3 ILE 40 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 2d8yA3 ILE 40 HD13 0.03 0.04 -0.09 -0.04 0.88 0.82 2d8yA3 SER 41 H 0.11 -0.20 -0.84 -0.55 8.46 6.98 2d8yA3 SER 41 HA 0.06 0.24 0.77 -0.75 4.49 4.81 2d8yA3 SER 41 HB2 0.01 -0.13 0.06 -0.04 3.95 3.85 2d8yA3 SER 41 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 2d8yA3 CYS 42 H 0.18 -0.12 0.03 -0.55 8.50 8.05 2d8yA3 CYS 42 HA 0.12 0.10 0.30 -0.75 4.58 4.35 2d8yA3 CYS 42 HB2 0.28 -0.17 0.21 -0.04 2.97 3.25 2d8yA3 CYS 42 HB3 0.20 0.04 0.04 -0.04 2.97 3.21 2d8yA3 PHE 43 H 0.30 0.57 -0.31 -0.55 8.34 8.35 2d8yA3 PHE 43 HA -0.07 -0.06 0.24 -0.75 4.62 3.97 2d8yA3 PHE 43 HB2 -0.01 0.08 -0.13 -0.04 3.15 3.04 2d8yA3 PHE 43 HB3 -0.05 0.07 0.00 -0.04 3.06 3.05 2d8yA3 PHE 43 HD2 -0.34 0.03 -0.27 -0.04 7.28 6.67 2d8yA3 PHE 43 HE2 -0.72 -0.03 -0.25 -0.04 7.38 6.34 2d8yA3 PHE 43 HZ -1.98 -0.03 -0.17 -0.04 7.32 5.10 2d8yA3 ARG 44 H -0.14 0.18 0.29 -0.55 8.46 8.24 2d8yA3 ARG 44 HA -0.13 0.23 0.52 -0.75 4.34 4.21 2d8yA3 ARG 44 HB2 -0.02 0.06 -0.12 -0.04 1.90 1.77 2d8yA3 ARG 44 HB3 -0.03 -0.28 -0.31 -0.04 1.80 1.14 2d8yA3 ARG 44 HG2 0.01 -0.11 -0.47 -0.04 1.67 1.06 2d8yA3 ARG 44 HG3 0.04 0.11 -1.15 -0.04 1.67 0.63 2d8yA3 ARG 44 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.07 2d8yA3 ARG 44 HD3 0.02 0.04 -0.21 -0.04 3.22 3.03 2d8yA3 CYS 45 H -0.07 0.14 0.14 -0.55 8.50 8.16 2d8yA3 CYS 45 HA -0.19 0.14 0.24 -0.75 4.58 4.02 2d8yA3 CYS 45 HB2 0.01 0.07 0.15 -0.04 2.97 3.17 2d8yA3 CYS 45 HB3 0.05 -0.13 0.28 -0.04 2.97 3.13 2d8yA3 SER 46 H -0.65 0.63 0.31 -0.55 8.46 8.20 2d8yA3 SER 46 HA -0.17 0.17 0.54 -0.75 4.49 4.28 2d8yA3 SER 46 HB2 -0.47 0.01 0.22 -0.04 3.95 3.66 2d8yA3 SER 46 HB3 -1.08 -0.01 0.17 -0.04 3.93 2.97 2d8yA3 TYR 47 H 0.04 -0.20 -0.92 -0.55 8.29 6.67 2d8yA3 TYR 47 HA -0.03 0.30 0.86 -0.75 4.56 4.93 2d8yA3 TYR 47 HB2 0.07 0.03 -0.14 -0.04 3.06 2.98 2d8yA3 TYR 47 HB3 -0.06 -0.21 0.09 -0.04 2.98 2.76 2d8yA3 TYR 47 HD2 -0.10 0.01 -0.29 -0.04 7.15 6.73 2d8yA3 TYR 47 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 2d8yA3 CYS 48 H 0.31 -0.14 0.12 -0.55 8.50 8.25 2d8yA3 CYS 48 HA 0.24 0.29 0.78 -0.75 4.58 5.13 2d8yA3 CYS 48 HB2 0.13 0.09 -0.01 -0.04 2.97 3.14 2d8yA3 CYS 48 HB3 0.33 0.06 0.04 -0.04 2.97 3.36 2d8yA3 ASN 49 H 0.08 -0.19 0.07 -0.55 8.53 7.95 2d8yA3 ASN 49 HA -0.00 0.16 0.32 -0.75 4.76 4.49 2d8yA3 ASN 49 HB2 0.02 -0.00 -0.31 -0.04 2.88 2.55 2d8yA3 ASN 49 HB3 0.03 0.23 0.36 -0.04 2.79 3.36 2d8yA3 ASN 49 HD21 0.00 0.02 -0.06 -0.04 7.03 6.94 2d8yA3 ASN 49 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2d8yA3 ASN 50 H 0.01 -0.18 0.13 -0.55 8.53 7.94 2d8yA3 ASN 50 HA 0.01 0.26 0.96 -0.75 4.76 5.24 2d8yA3 ASN 50 HB2 0.01 -0.20 0.09 -0.04 2.88 2.74 2d8yA3 ASN 50 HB3 0.00 0.15 -0.01 -0.04 2.79 2.88 2d8yA3 ASN 50 HD21 0.03 -0.19 -0.09 -0.04 7.03 6.74 2d8yA3 ASN 50 HD22 0.03 0.09 -0.09 -0.04 7.74 7.73 2d8yA3 LYS 51 H 0.01 0.14 0.14 -0.55 8.42 8.16 2d8yA3 LYS 51 HA 0.02 0.35 0.47 -0.75 4.32 4.41 2d8yA3 LYS 51 HB2 0.03 -0.05 0.19 -0.04 1.87 1.99 2d8yA3 LYS 51 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 2d8yA3 LYS 51 HG2 0.07 0.09 0.11 -0.04 1.46 1.69 2d8yA3 LYS 51 HG3 0.07 0.21 0.17 -0.04 1.46 1.86 2d8yA3 LYS 51 HD2 0.04 0.02 0.13 -0.04 1.69 1.85 2d8yA3 LYS 51 HD3 0.03 -0.07 0.08 -0.04 1.68 1.68 2d8yA3 LYS 51 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 2d8yA3 LYS 51 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2d8yA3 LEU 52 H 0.05 0.58 0.27 -0.55 8.37 8.72 2d8yA3 LEU 52 HA 0.03 0.18 0.89 -0.75 4.35 4.70 2d8yA3 LEU 52 HB2 -0.26 0.00 -0.13 -0.04 1.64 1.21 2d8yA3 LEU 52 HB3 0.01 -0.20 0.12 -0.04 1.64 1.52 2d8yA3 LEU 52 HG -0.12 0.32 -0.21 -0.04 1.64 1.59 2d8yA3 LEU 52 HD13 -0.29 -0.05 -0.35 -0.04 0.93 0.20 2d8yA3 LEU 52 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 2d8yA3 SER 53 H 0.16 0.09 0.19 -0.55 8.46 8.35 2d8yA3 SER 53 HA 0.17 0.19 0.68 -0.75 4.49 4.77 2d8yA3 SER 53 HB2 0.07 -0.04 -0.07 -0.04 3.95 3.87 2d8yA3 SER 53 HB3 0.07 0.06 0.00 -0.04 3.93 4.02 2d8yA3 LEU 54 H 0.05 0.20 0.11 -0.55 8.37 8.19 2d8yA3 LEU 54 HA 0.42 -0.02 0.39 -0.75 4.35 4.38 2d8yA3 LEU 54 HB2 0.04 0.02 0.22 -0.04 1.64 1.88 2d8yA3 LEU 54 HB3 0.11 0.05 0.08 -0.04 1.64 1.84 2d8yA3 LEU 54 HG -0.11 -0.05 0.12 -0.04 1.64 1.55 2d8yA3 LEU 54 HD13 -0.05 0.00 0.06 -0.04 0.93 0.91 2d8yA3 LEU 54 HD23 -0.26 0.03 0.04 -0.04 0.89 0.67 2d8yA3 GLY 55 H 0.31 0.07 0.27 -0.55 8.43 8.54 2d8yA3 GLY 55 HA2 -0.04 0.03 0.39 -0.51 4.01 3.87 2d8yA3 GLY 55 HA3 0.01 0.18 0.77 -0.51 4.01 4.46 2d8yA3 THR 56 H 0.07 0.43 0.20 -0.55 8.28 8.43 2d8yA3 THR 56 HA -0.13 0.21 0.84 -0.75 4.39 4.56 2d8yA3 THR 56 HB -0.03 0.05 0.08 -0.04 4.32 4.39 2d8yA3 THR 56 HG23 0.04 0.08 0.13 -0.04 1.22 1.43 2d8yA3 TYR 57 H 0.20 0.11 0.17 -0.55 8.29 8.21 2d8yA3 TYR 57 HA -0.20 0.05 0.34 -0.75 4.56 4.01 2d8yA3 TYR 57 HB2 -0.49 -0.03 -0.05 -0.04 3.06 2.45 2d8yA3 TYR 57 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.85 2d8yA3 TYR 57 HD2 0.07 -0.02 -0.19 -0.04 7.15 6.96 2d8yA3 TYR 57 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 2d8yA3 ALA 58 H -0.04 0.06 0.18 -0.55 8.40 8.05 2d8yA3 ALA 58 HA -0.39 0.10 0.64 -0.75 4.34 3.93 2d8yA3 ALA 58 HB3 -0.80 0.04 -0.08 -0.04 1.41 0.52 2d8yA3 SER 59 H 0.06 0.18 0.07 -0.55 8.46 8.23 2d8yA3 SER 59 HA 0.26 0.40 0.96 -0.75 4.49 5.35 2d8yA3 SER 59 HB2 0.16 -0.01 -0.26 -0.04 3.95 3.80 2d8yA3 SER 59 HB3 0.21 -0.04 -0.02 -0.04 3.93 4.04 2d8yA3 LEU 60 H 0.27 0.28 0.14 -0.55 8.37 8.51 2d8yA3 LEU 60 HA 0.11 0.26 0.95 -0.75 4.35 4.91 2d8yA3 LEU 60 HB2 0.32 0.04 -0.07 -0.04 1.64 1.88 2d8yA3 LEU 60 HB3 -0.22 -0.15 0.17 -0.04 1.64 1.40 2d8yA3 LEU 60 HG -1.05 0.01 -0.16 -0.04 1.64 0.40 2d8yA3 LEU 60 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 2d8yA3 LEU 60 HD23 -1.07 0.01 -0.04 -0.04 0.89 -0.25 2d8yA3 HIS 61 H 0.02 0.12 0.13 -0.55 8.41 8.13 2d8yA3 HIS 61 HA 0.11 0.29 0.86 -0.75 4.63 5.14 2d8yA3 HIS 61 HB2 0.10 -0.03 0.18 -0.04 3.26 3.48 2d8yA3 HIS 61 HB3 0.08 0.06 0.21 -0.04 3.20 3.51 2d8yA3 HIS 61 HD2 0.12 0.10 -0.12 -0.04 6.97 7.03 2d8yA3 HIS 61 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.66 2d8yA3 GLY 62 H 0.18 0.16 -0.51 -0.55 8.43 7.72 2d8yA3 GLY 62 HA2 0.18 0.07 0.26 -0.51 4.01 4.01 2d8yA3 GLY 62 HA3 0.17 0.24 0.73 -0.51 4.01 4.64 2d8yA3 ARG 63 H 0.22 -0.02 -0.45 -0.55 8.46 7.66 2d8yA3 ARG 63 HA 0.12 0.19 0.69 -0.75 4.34 4.58 2d8yA3 ARG 63 HB2 0.31 -0.08 0.07 -0.04 1.90 2.15 2d8yA3 ARG 63 HB3 0.05 0.08 0.03 -0.04 1.80 1.92 2d8yA3 ARG 63 HG2 0.06 0.02 0.06 -0.04 1.67 1.77 2d8yA3 ARG 63 HG3 0.13 0.04 -0.06 -0.04 1.67 1.74 2d8yA3 ARG 63 HD2 0.17 -0.00 0.04 -0.04 3.22 3.39 2d8yA3 ARG 63 HD3 0.08 0.04 0.03 -0.04 3.22 3.33 2d8yA3 ILE 64 H -0.08 0.18 0.18 -0.55 8.25 7.98 2d8yA3 ILE 64 HA 0.04 0.15 0.56 -0.75 4.18 4.17 2d8yA3 ILE 64 HB -0.33 0.31 0.01 -0.04 1.89 1.84 2d8yA3 ILE 64 HG12 -0.14 0.01 0.08 -0.04 1.49 1.39 2d8yA3 ILE 64 HG13 -0.56 -0.04 -0.05 -0.04 1.21 0.53 2d8yA3 ILE 64 HG23 -0.54 -0.04 -0.16 -0.04 0.93 0.15 2d8yA3 ILE 64 HD13 -0.31 0.04 -0.23 -0.04 0.88 0.34 2d8yA3 TYR 65 H 0.05 0.19 0.20 -0.55 8.29 8.18 2d8yA3 TYR 65 HA 0.06 -0.20 0.76 -0.75 4.56 4.43 2d8yA3 TYR 65 HB2 0.14 0.25 0.02 -0.04 3.06 3.43 2d8yA3 TYR 65 HB3 0.14 -0.05 0.01 -0.04 2.98 3.04 2d8yA3 TYR 65 HD2 0.21 -0.03 -0.22 -0.04 7.15 7.07 2d8yA3 TYR 65 HE2 0.16 0.00 -0.14 -0.04 6.85 6.83 2d8yA3 CYS 66 H 0.18 0.00 0.19 -0.55 8.50 8.33 2d8yA3 CYS 66 HA -0.04 0.17 0.54 -0.75 4.58 4.50 2d8yA3 CYS 66 HB2 -0.04 0.12 0.12 -0.04 2.97 3.13 2d8yA3 CYS 66 HB3 0.01 0.00 0.14 -0.04 2.97 3.08 2d8yA3 LYS 67 H -0.09 0.18 0.15 -0.55 8.42 8.11 2d8yA3 LYS 67 HA -0.16 0.09 0.35 -0.75 4.32 3.85 2d8yA3 LYS 67 HB2 -0.08 -0.05 0.17 -0.04 1.87 1.87 2d8yA3 LYS 67 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 2d8yA3 LYS 67 HG2 -0.18 0.28 0.26 -0.04 1.46 1.78 2d8yA3 LYS 67 HG3 -0.12 -0.03 0.13 -0.04 1.46 1.40 2d8yA3 LYS 67 HD2 -0.17 -0.02 0.07 -0.04 1.69 1.52 2d8yA3 LYS 67 HD3 -0.30 -0.11 0.09 -0.04 1.68 1.32 2d8yA3 LYS 67 HE2 -0.43 0.28 0.03 -0.04 2.99 2.83 2d8yA3 LYS 67 HE3 -0.24 0.05 0.18 -0.04 2.99 2.93 2d8yA3 PRO 68 HA -0.07 0.13 0.29 -0.51 4.44 4.28 2d8yA3 PRO 68 HB2 -0.33 -0.14 0.08 -0.04 2.28 1.84 2d8yA3 PRO 68 HB3 -0.19 0.12 0.03 -0.04 2.02 1.94 2d8yA3 PRO 68 HG2 -0.12 0.03 0.03 -0.04 2.03 1.92 2d8yA3 PRO 68 HG3 -0.09 0.12 0.04 -0.04 2.03 2.06 2d8yA3 PRO 68 HD2 -0.06 -0.17 -0.25 -0.04 3.68 3.16 2d8yA3 PRO 68 HD3 -0.07 0.16 0.10 -0.04 3.65 3.80 2d8yA3 HIS 69 H -0.14 0.04 -0.10 -0.55 8.41 7.67 2d8yA3 HIS 69 HA -0.11 0.13 0.40 -0.75 4.63 4.30 2d8yA3 HIS 69 HB2 0.08 -0.12 0.15 -0.04 3.26 3.33 2d8yA3 HIS 69 HB3 0.02 0.07 -0.02 -0.04 3.20 3.22 2d8yA3 HIS 69 HD2 -0.50 0.08 -0.02 -0.04 6.97 6.47 2d8yA3 HIS 69 HE1 -0.04 0.03 -0.09 -0.04 7.75 7.61 2d8yA3 PHE 70 H 0.17 0.68 -0.14 -0.55 8.34 8.49 2d8yA3 PHE 70 HA -0.41 -0.00 0.34 -0.75 4.62 3.79 2d8yA3 PHE 70 HB2 -0.39 -0.03 -0.15 -0.04 3.15 2.53 2d8yA3 PHE 70 HB3 -0.28 0.07 0.01 -0.04 3.06 2.81 2d8yA3 PHE 70 HD2 -0.77 0.05 -0.22 -0.04 7.28 6.29 2d8yA3 PHE 70 HE2 -0.23 0.03 -0.14 -0.04 7.38 6.99 2d8yA3 PHE 70 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 2d8yA3 ASN 71 H 0.15 0.85 -0.08 -0.55 8.53 8.90 2d8yA3 ASN 71 HA 0.05 -0.04 0.48 -0.75 4.76 4.49 2d8yA3 ASN 71 HB2 0.04 0.14 0.08 -0.04 2.88 3.11 2d8yA3 ASN 71 HB3 0.05 -0.04 0.16 -0.04 2.79 2.92 2d8yA3 ASN 71 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 2d8yA3 ASN 71 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.64 2d8yA3 GLN 72 H 0.03 0.28 -1.00 -0.55 8.47 7.23 2d8yA3 GLN 72 HA 0.01 0.14 0.89 -0.75 4.36 4.65 2d8yA3 GLN 72 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2d8yA3 GLN 72 HB3 0.05 0.02 0.26 -0.04 2.02 2.31 2d8yA3 GLN 72 HG2 0.04 0.00 -0.18 -0.04 2.40 2.22 2d8yA3 GLN 72 HG3 0.02 -0.01 0.08 -0.04 2.39 2.44 2d8yA3 GLN 72 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2d8yA3 GLN 72 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 2d8yA3 LEU 73 H 0.07 0.43 0.22 -0.55 8.37 8.54 2d8yA3 LEU 73 HA 0.00 0.21 0.89 -0.75 4.35 4.69 2d8yA3 LEU 73 HB2 0.07 -0.04 0.02 -0.04 1.64 1.66 2d8yA3 LEU 73 HB3 -0.05 0.00 0.08 -0.04 1.64 1.63 2d8yA3 LEU 73 HG 0.06 0.09 -0.02 -0.04 1.64 1.74 2d8yA3 LEU 73 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 2d8yA3 LEU 73 HD23 0.08 0.01 -0.04 -0.04 0.89 0.89 2d8yA3 PHE 74 H 0.17 0.56 0.26 -0.55 8.34 8.77 2d8yA3 PHE 74 HA -0.27 0.10 0.54 -0.75 4.62 4.23 2d8yA3 PHE 74 HB2 -0.93 0.09 0.12 -0.04 3.15 2.40 2d8yA3 PHE 74 HB3 -0.60 -0.03 -0.05 -0.04 3.06 2.34 2d8yA3 PHE 74 HD2 -0.57 -0.02 0.05 -0.04 7.28 6.70 2d8yA3 PHE 74 HE2 -0.25 -0.02 -0.14 -0.04 7.38 6.94 2d8yA3 PHE 74 HZ -0.11 -0.06 -0.13 -0.04 7.32 6.97 2d8yA3 LYS 75 H -0.01 0.10 -0.08 -0.55 8.42 7.88 2d8yA3 LYS 75 HA 0.02 0.03 0.32 -0.75 4.32 3.93 2d8yA3 LYS 75 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 2d8yA3 LYS 75 HB3 0.02 0.11 -0.04 -0.04 1.79 1.84 2d8yA3 LYS 75 HG2 0.02 0.00 0.01 -0.04 1.46 1.46 2d8yA3 LYS 75 HG3 0.02 -0.01 0.05 -0.04 1.46 1.49 2d8yA3 LYS 75 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 2d8yA3 LYS 75 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 2d8yA3 LYS 75 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 2d8yA3 LYS 75 HE3 0.05 0.02 0.08 -0.04 2.99 3.11 2d8yA3 SER 76 H 0.01 0.02 -0.70 -0.55 8.46 7.24 2d8yA3 SER 76 HA 0.02 0.02 0.49 -0.75 4.49 4.26 2d8yA3 SER 76 HB2 0.00 0.18 0.08 -0.04 3.95 4.18 2d8yA3 SER 76 HB3 0.01 -0.07 0.01 -0.04 3.93 3.83 2d8yA3 LYS 77 H 0.04 0.27 0.27 -0.55 8.42 8.45 2d8yA3 LYS 77 HA 0.01 0.09 0.63 -0.75 4.32 4.29 2d8yA3 LYS 77 HB2 0.04 0.21 -0.37 -0.04 1.87 1.70 2d8yA3 LYS 77 HB3 0.15 0.00 -0.12 -0.04 1.79 1.78 2d8yA3 LYS 77 HG2 0.07 0.05 0.05 -0.04 1.46 1.59 2d8yA3 LYS 77 HG3 0.00 -0.03 0.17 -0.04 1.46 1.56 2d8yA3 LYS 77 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2d8yA3 LYS 77 HD3 0.05 -0.08 0.04 -0.04 1.68 1.65 2d8yA3 LYS 77 HE2 -0.08 -0.12 0.03 -0.04 2.99 2.78 2d8yA3 LYS 77 HE3 -0.05 -0.08 0.06 -0.04 2.99 2.87 2d8yA3 GLY 78 H -0.02 0.11 0.11 -0.55 8.43 8.09 2d8yA3 GLY 78 HA2 -0.06 0.22 0.97 -0.51 4.01 4.63 2d8yA3 GLY 78 HA3 -0.09 -0.04 0.35 -0.51 4.01 3.72 2d8yA3 ASN 79 H -0.14 0.04 0.18 -0.55 8.53 8.07 2d8yA3 ASN 79 HA -0.48 0.12 0.60 -0.75 4.76 4.24 2d8yA3 ASN 79 HB2 -0.13 0.05 0.11 -0.04 2.88 2.86 2d8yA3 ASN 79 HB3 -0.13 -0.01 0.12 -0.04 2.79 2.73 2d8yA3 ASN 79 HD21 -0.05 0.08 -0.24 -0.04 7.03 6.78 2d8yA3 ASN 79 HD22 -0.04 -0.02 -0.13 -0.04 7.74 7.51 2d8yA3 TYR 80 H -0.25 0.16 0.22 -0.55 8.29 7.87 2d8yA3 TYR 80 HA -0.00 0.20 0.94 -0.75 4.56 4.94 2d8yA3 TYR 80 HB2 0.00 -0.03 0.01 -0.04 3.06 3.00 2d8yA3 TYR 80 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 2d8yA3 TYR 80 HD2 0.00 0.03 -0.16 -0.04 7.15 6.98 2d8yA3 TYR 80 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.65 2d8yA3 ASP 81 H 0.12 0.26 0.21 -0.55 8.40 8.44 2d8yA3 ASP 81 HA 0.03 0.20 0.79 -0.75 4.63 4.90 2d8yA3 ASP 81 HB2 -0.02 0.08 -0.19 -0.04 2.71 2.55 2d8yA3 ASP 81 HB3 -0.05 -0.04 0.01 -0.04 2.70 2.58 2d8yA3 GLU 82 H -0.01 0.21 0.08 -0.55 8.60 8.33 2d8yA3 GLU 82 HA 0.02 0.16 0.78 -0.75 4.29 4.51 2d8yA3 GLU 82 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2d8yA3 GLU 82 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 2d8yA3 GLU 82 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2d8yA3 GLU 82 HG3 -0.02 0.07 -0.10 -0.04 2.34 2.25 2d8yA3 GLY 83 H -0.11 0.03 -0.49 -0.55 8.43 7.31 2d8yA3 GLY 83 HA2 -0.13 0.09 0.34 -0.51 4.01 3.80 2d8yA3 GLY 83 HA3 -0.36 -0.03 0.30 -0.51 4.01 3.41 2d8yA3 PHE 84 H -0.63 0.03 -0.00 -0.55 8.34 7.18 2d8yA3 PHE 84 HA 0.03 0.06 0.34 -0.75 4.62 4.30 2d8yA3 PHE 84 HB2 0.03 -0.05 0.05 -0.04 3.15 3.13 2d8yA3 PHE 84 HB3 0.04 0.03 0.01 -0.04 3.06 3.09 2d8yA3 PHE 84 HD2 0.04 0.03 0.02 -0.04 7.28 7.33 2d8yA3 PHE 84 HE2 0.06 0.02 0.00 -0.04 7.38 7.42 2d8yA3 PHE 84 HZ 0.11 0.01 -0.01 -0.04 7.32 7.38 2d8yA3 GLY 85 H 0.15 -0.10 -0.32 -0.55 8.43 7.62 2d8yA3 GLY 85 HA2 0.09 -0.05 0.30 -0.51 4.01 3.84 2d8yA3 GLY 85 HA3 0.06 -0.04 0.20 -0.51 4.01 3.73 2d8yA3 SER 86 H 0.05 0.15 0.22 -0.55 8.46 8.33 2d8yA3 SER 86 HA 0.03 0.07 0.66 -0.75 4.49 4.49 2d8yA3 SER 86 HB2 0.03 -0.12 0.16 -0.04 3.95 3.98 2d8yA3 SER 86 HB3 0.05 0.27 -0.14 -0.04 3.93 4.07 2d8yA3 GLY 87 H 0.02 0.07 0.15 -0.55 8.43 8.12 2d8yA3 GLY 87 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 2d8yA3 GLY 87 HA3 0.02 0.01 0.37 -0.51 4.01 3.90 2d8yA3 PRO 88 HA 0.02 0.10 0.46 -0.51 4.44 4.50 2d8yA3 PRO 88 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 2d8yA3 PRO 88 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2d8yA3 PRO 88 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 2d8yA3 PRO 88 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2d8yA3 PRO 88 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2d8yA3 PRO 88 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 2d8yA3 SER 89 H 0.01 0.11 0.12 -0.55 8.46 8.16 2d8yA3 SER 89 HA 0.01 0.12 0.67 -0.75 4.49 4.54 2d8yA3 SER 89 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 2d8yA3 SER 89 HB3 0.01 0.05 0.04 -0.04 3.93 4.00 2d8yA3 SER 90 H 0.01 0.19 0.17 -0.55 8.46 8.29 2d8yA3 SER 90 HA 0.01 0.12 0.61 -0.75 4.49 4.48 2d8yA3 SER 90 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2d8yA3 SER 90 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 2d8yA3 GLY 91 H 0.01 0.24 0.05 -0.55 8.43 8.18 2d8yA3 GLY 91 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 2d8yA3 GLY 91 HA3 0.01 0.10 0.14 -0.51 4.01 3.75