============================================================================= 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 -23.461 -5.265 -7.763 -99.200 -91.000 TYR 26 0.840 -18.328 3.505 -12.751 -99.200 -91.000 PHE 38 1.000 -2.695 -1.137 -7.988 -99.200 -91.000 HIS 39 0.900 -10.590 3.217 -7.689 -99.200 -91.000 PHE 43 1.000 0.151 3.620 -9.144 -99.200 -91.000 TYR 47 0.840 7.792 3.672 5.560 -99.200 -91.000 TYR 57 0.840 4.347 1.497 -10.928 -99.200 -91.000 HIS 61 0.900 6.252 -10.183 -1.880 -99.200 -91.000 TYR 65 0.840 5.830 -0.696 0.098 -99.200 -91.000 HIS 69 0.900 9.075 5.427 2.448 -99.200 -91.000 PHE 70 1.000 12.169 -1.429 -5.040 -99.200 -91.000 PHE 74 1.000 10.598 -3.156 -2.208 -99.200 -91.000 TYR 80 0.840 16.506 -13.953 8.177 -99.200 -91.000 PHE 84 1.000 6.318 -16.157 4.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8yA2 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2d8yA2 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 2d8yA2 SER 2 H 0.00 0.14 0.06 -0.55 8.46 8.12 2d8yA2 SER 2 HA 0.00 0.20 0.96 -0.75 4.49 4.90 2d8yA2 SER 2 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2d8yA2 SER 2 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 2d8yA2 SER 3 H 0.00 0.28 0.11 -0.55 8.46 8.32 2d8yA2 SER 3 HA 0.01 0.14 0.87 -0.75 4.49 4.76 2d8yA2 SER 3 HB2 0.00 0.04 -0.15 -0.04 3.95 3.80 2d8yA2 SER 3 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 2d8yA2 GLY 4 H 0.01 0.19 0.01 -0.55 8.43 8.09 2d8yA2 GLY 4 HA2 0.01 0.03 0.47 -0.51 4.01 4.02 2d8yA2 GLY 4 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 2d8yA2 SER 5 H 0.02 0.22 0.04 -0.55 8.46 8.19 2d8yA2 SER 5 HA 0.02 0.10 0.62 -0.75 4.49 4.47 2d8yA2 SER 5 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2d8yA2 SER 5 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 2d8yA2 SER 6 H 0.03 0.30 0.15 -0.55 8.46 8.39 2d8yA2 SER 6 HA 0.02 0.08 0.60 -0.75 4.49 4.43 2d8yA2 SER 6 HB2 0.05 -0.01 -0.07 -0.04 3.95 3.88 2d8yA2 SER 6 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 2d8yA2 GLY 7 H 0.02 0.10 0.14 -0.55 8.43 8.14 2d8yA2 GLY 7 HA2 0.02 0.08 0.44 -0.51 4.01 4.04 2d8yA2 GLY 7 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2d8yA2 MET 8 H 0.03 0.13 0.10 -0.55 8.47 8.19 2d8yA2 MET 8 HA 0.13 0.19 0.76 -0.75 4.52 4.85 2d8yA2 MET 8 HB2 0.04 -0.02 0.23 -0.04 2.15 2.36 2d8yA2 MET 8 HB3 0.08 0.03 0.08 -0.04 2.03 2.18 2d8yA2 MET 8 HG2 0.06 0.05 -0.03 -0.04 2.63 2.67 2d8yA2 MET 8 HG3 0.04 -0.01 -0.02 -0.04 2.56 2.52 2d8yA2 MET 8 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2d8yA2 LYS 9 H 0.03 0.34 -0.08 -0.55 8.42 8.15 2d8yA2 LYS 9 HA -0.03 0.19 0.93 -0.75 4.32 4.65 2d8yA2 LYS 9 HB2 -0.08 -0.04 -0.16 -0.04 1.87 1.55 2d8yA2 LYS 9 HB3 -0.24 0.01 0.11 -0.04 1.79 1.62 2d8yA2 LYS 9 HG2 -0.19 -0.01 -0.17 -0.04 1.46 1.05 2d8yA2 LYS 9 HG3 -0.08 0.03 -0.01 -0.04 1.46 1.36 2d8yA2 LYS 9 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 2d8yA2 LYS 9 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 2d8yA2 LYS 9 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.89 2d8yA2 LYS 9 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2d8yA2 PHE 10 H 0.07 0.33 0.06 -0.55 8.34 8.25 2d8yA2 PHE 10 HA -0.01 0.07 0.54 -0.75 4.62 4.47 2d8yA2 PHE 10 HB2 -0.01 -0.00 -0.18 -0.04 3.15 2.92 2d8yA2 PHE 10 HB3 -0.01 0.03 0.04 -0.04 3.06 3.07 2d8yA2 PHE 10 HD2 -0.00 -0.12 -0.11 -0.04 7.28 7.01 2d8yA2 PHE 10 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 2d8yA2 PHE 10 HZ 0.01 -0.03 0.03 -0.04 7.32 7.29 2d8yA2 GLN 11 H 0.19 0.08 0.11 -0.55 8.47 8.30 2d8yA2 GLN 11 HA 0.03 -0.05 0.38 -0.75 4.36 3.96 2d8yA2 GLN 11 HB2 0.04 0.01 0.10 -0.04 2.15 2.25 2d8yA2 GLN 11 HB3 0.00 0.05 -0.04 -0.04 2.02 2.00 2d8yA2 GLN 11 HG2 0.03 -0.03 0.10 -0.04 2.40 2.45 2d8yA2 GLN 11 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 2d8yA2 GLN 11 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2d8yA2 GLN 11 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.62 2d8yA2 ALA 12 H 0.01 0.01 0.20 -0.55 8.40 8.07 2d8yA2 ALA 12 HA 0.02 0.09 0.47 -0.75 4.34 4.17 2d8yA2 ALA 12 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 2d8yA2 PRO 13 HA -0.01 0.08 0.38 -0.51 4.44 4.38 2d8yA2 PRO 13 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 2d8yA2 PRO 13 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 2d8yA2 PRO 13 HG2 -0.01 0.02 -0.14 -0.04 2.03 1.85 2d8yA2 PRO 13 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 2d8yA2 PRO 13 HD2 0.00 -0.11 0.12 -0.04 3.68 3.64 2d8yA2 PRO 13 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2d8yA2 ALA 14 H -0.01 0.08 0.08 -0.55 8.40 8.01 2d8yA2 ALA 14 HA -0.02 0.09 0.48 -0.75 4.34 4.13 2d8yA2 ALA 14 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2d8yA2 ARG 15 H -0.03 0.21 0.19 -0.55 8.46 8.28 2d8yA2 ARG 15 HA -0.04 0.07 0.42 -0.75 4.34 4.04 2d8yA2 ARG 15 HB2 -0.04 -0.06 0.13 -0.04 1.90 1.89 2d8yA2 ARG 15 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2d8yA2 ARG 15 HG2 -0.04 0.04 0.00 -0.04 1.67 1.63 2d8yA2 ARG 15 HG3 -0.04 0.02 -0.40 -0.04 1.67 1.22 2d8yA2 ARG 15 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 2d8yA2 ARG 15 HD3 0.03 -0.06 0.03 -0.04 3.22 3.19 2d8yA2 GLU 16 H -0.05 0.13 0.15 -0.55 8.60 8.29 2d8yA2 GLU 16 HA -0.05 0.20 0.80 -0.75 4.29 4.48 2d8yA2 GLU 16 HB2 -0.04 0.13 0.08 -0.04 2.09 2.22 2d8yA2 GLU 16 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 2d8yA2 GLU 16 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.19 2d8yA2 GLU 16 HG3 -0.04 0.10 -0.15 -0.04 2.34 2.21 2d8yA2 THR 17 H -0.09 0.26 0.16 -0.55 8.28 8.07 2d8yA2 THR 17 HA -0.07 0.04 0.74 -0.75 4.39 4.35 2d8yA2 THR 17 HB -0.09 0.06 -0.15 -0.04 4.32 4.09 2d8yA2 THR 17 HG23 -0.06 -0.03 -0.25 -0.04 1.22 0.84 2d8yA2 CYS 18 H -0.15 0.26 0.08 -0.55 8.50 8.15 2d8yA2 CYS 18 HA -0.35 0.31 0.60 -0.75 4.58 4.39 2d8yA2 CYS 18 HB2 -0.80 0.19 0.12 -0.04 2.97 2.44 2d8yA2 CYS 18 HB3 -0.19 -0.31 0.29 -0.04 2.97 2.72 2d8yA2 VAL 19 H -0.51 0.55 0.32 -0.55 8.24 8.05 2d8yA2 VAL 19 HA -0.17 0.17 0.58 -0.75 4.13 3.97 2d8yA2 VAL 19 HB -0.19 0.05 0.21 -0.04 2.12 2.14 2d8yA2 VAL 19 HG13 -0.27 -0.00 0.03 -0.04 0.97 0.68 2d8yA2 VAL 19 HG23 -1.19 -0.01 -0.01 -0.04 0.95 -0.30 2d8yA2 GLU 20 H -0.12 -0.24 -0.61 -0.55 8.60 7.09 2d8yA2 GLU 20 HA 0.05 0.32 0.94 -0.75 4.29 4.84 2d8yA2 GLU 20 HB2 0.10 -0.18 0.09 -0.04 2.09 2.06 2d8yA2 GLU 20 HB3 0.12 0.12 0.01 -0.04 1.99 2.20 2d8yA2 GLU 20 HG2 0.17 -0.06 -0.36 -0.04 2.34 2.05 2d8yA2 GLU 20 HG3 0.43 -0.13 -0.11 -0.04 2.34 2.49 2d8yA2 CYS 21 H 0.00 -0.18 0.09 -0.55 8.50 7.87 2d8yA2 CYS 21 HA 0.03 0.32 0.88 -0.75 4.58 5.05 2d8yA2 CYS 21 HB2 0.06 0.09 0.05 -0.04 2.97 3.13 2d8yA2 CYS 21 HB3 0.08 0.03 -0.02 -0.04 2.97 3.02 2d8yA2 GLN 22 H -0.04 -0.14 0.04 -0.55 8.47 7.79 2d8yA2 GLN 22 HA -0.06 0.24 0.38 -0.75 4.36 4.16 2d8yA2 GLN 22 HB2 -0.01 0.25 0.27 -0.04 2.15 2.63 2d8yA2 GLN 22 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.06 2d8yA2 GLN 22 HG2 -0.02 -0.13 -0.67 -0.04 2.40 1.55 2d8yA2 GLN 22 HG3 -0.02 0.03 -0.17 -0.04 2.39 2.19 2d8yA2 GLN 22 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.82 2d8yA2 GLN 22 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 2d8yA2 LYS 23 H -0.02 -0.06 0.10 -0.55 8.42 7.88 2d8yA2 LYS 23 HA 0.05 0.27 0.93 -0.75 4.32 4.82 2d8yA2 LYS 23 HB2 0.19 -0.15 -0.03 -0.04 1.87 1.84 2d8yA2 LYS 23 HB3 0.17 0.08 -0.10 -0.04 1.79 1.90 2d8yA2 LYS 23 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.42 2d8yA2 LYS 23 HG3 0.07 0.06 0.01 -0.04 1.46 1.56 2d8yA2 LYS 23 HD2 0.04 0.24 -0.95 -0.04 1.69 0.97 2d8yA2 LYS 23 HD3 0.07 -0.21 -0.37 -0.04 1.68 1.12 2d8yA2 LYS 23 HE2 0.04 -0.08 -0.05 -0.04 2.99 2.86 2d8yA2 LYS 23 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2d8yA2 THR 24 H 0.08 0.20 0.11 -0.55 8.28 8.12 2d8yA2 THR 24 HA 0.02 0.21 0.48 -0.75 4.39 4.35 2d8yA2 THR 24 HB 0.18 -0.04 0.14 -0.04 4.32 4.56 2d8yA2 THR 24 HG23 0.00 0.04 -0.05 -0.04 1.22 1.16 2d8yA2 VAL 25 H -0.00 0.26 0.12 -0.55 8.24 8.07 2d8yA2 VAL 25 HA 0.34 0.00 0.53 -0.75 4.13 4.25 2d8yA2 VAL 25 HB -0.04 -0.04 -0.17 -0.04 2.12 1.82 2d8yA2 VAL 25 HG13 0.07 0.04 -0.29 -0.04 0.97 0.74 2d8yA2 VAL 25 HG23 -0.37 0.02 -0.32 -0.04 0.95 0.23 2d8yA2 TYR 26 H 0.39 0.09 0.16 -0.55 8.29 8.38 2d8yA2 TYR 26 HA 0.03 0.22 0.52 -0.75 4.56 4.58 2d8yA2 TYR 26 HB2 0.04 -0.03 0.16 -0.04 3.06 3.19 2d8yA2 TYR 26 HB3 0.02 -0.08 0.09 -0.04 2.98 2.98 2d8yA2 TYR 26 HD2 0.04 0.05 0.00 -0.04 7.15 7.20 2d8yA2 TYR 26 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 2d8yA2 PRO 27 HA 0.03 0.13 0.40 -0.51 4.44 4.49 2d8yA2 PRO 27 HB2 0.03 0.06 0.10 -0.04 2.28 2.43 2d8yA2 PRO 27 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 2d8yA2 PRO 27 HG2 0.08 0.04 0.00 -0.04 2.03 2.11 2d8yA2 PRO 27 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2d8yA2 PRO 27 HD2 0.13 0.07 0.21 -0.04 3.68 4.05 2d8yA2 PRO 27 HD3 -0.14 0.20 0.20 -0.04 3.65 3.87 2d8yA2 MET 28 H 0.16 -0.09 -0.82 -0.55 8.47 7.17 2d8yA2 MET 28 HA 0.05 0.28 0.87 -0.75 4.52 4.96 2d8yA2 MET 28 HB2 0.07 -0.05 -0.00 -0.04 2.15 2.13 2d8yA2 MET 28 HB3 0.03 0.05 0.03 -0.04 2.03 2.10 2d8yA2 MET 28 HG2 0.05 0.09 -0.08 -0.04 2.63 2.65 2d8yA2 MET 28 HG3 0.11 -0.08 -0.15 -0.04 2.56 2.40 2d8yA2 MET 28 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 2d8yA2 GLU 29 H 0.12 0.09 -0.09 -0.55 8.60 8.17 2d8yA2 GLU 29 HA 0.05 0.26 0.87 -0.75 4.29 4.72 2d8yA2 GLU 29 HB2 0.09 -0.14 0.27 -0.04 2.09 2.26 2d8yA2 GLU 29 HB3 0.01 0.08 0.03 -0.04 1.99 2.06 2d8yA2 GLU 29 HG2 0.10 -0.05 0.06 -0.04 2.34 2.41 2d8yA2 GLU 29 HG3 0.23 0.02 0.01 -0.04 2.34 2.57 2d8yA2 ARG 30 H 0.07 0.13 -0.35 -0.55 8.46 7.76 2d8yA2 ARG 30 HA 0.05 0.06 0.57 -0.75 4.34 4.26 2d8yA2 ARG 30 HB2 0.04 0.15 -0.11 -0.04 1.90 1.93 2d8yA2 ARG 30 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 2d8yA2 ARG 30 HG2 -0.01 -0.04 -0.28 -0.04 1.67 1.30 2d8yA2 ARG 30 HG3 -0.02 -0.04 -0.14 -0.04 1.67 1.43 2d8yA2 ARG 30 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 2d8yA2 ARG 30 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2d8yA2 LEU 31 H 0.03 0.62 0.28 -0.55 8.37 8.75 2d8yA2 LEU 31 HA -0.05 0.12 0.77 -0.75 4.35 4.43 2d8yA2 LEU 31 HB2 -0.05 -0.05 -0.04 -0.04 1.64 1.46 2d8yA2 LEU 31 HB3 -0.08 0.10 -0.02 -0.04 1.64 1.59 2d8yA2 LEU 31 HG -0.22 0.06 -0.11 -0.04 1.64 1.33 2d8yA2 LEU 31 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2d8yA2 LEU 31 HD23 -0.83 -0.04 -0.45 -0.04 0.89 -0.47 2d8yA2 LEU 32 H -0.05 0.20 0.13 -0.55 8.37 8.10 2d8yA2 LEU 32 HA -0.01 0.15 0.47 -0.75 4.35 4.21 2d8yA2 LEU 32 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 2d8yA2 LEU 32 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 2d8yA2 LEU 32 HG 0.00 0.04 -0.06 -0.04 1.64 1.58 2d8yA2 LEU 32 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.73 2d8yA2 LEU 32 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 2d8yA2 ALA 33 H 0.08 0.60 0.23 -0.55 8.40 8.77 2d8yA2 ALA 33 HA -0.17 0.04 0.65 -0.75 4.34 4.10 2d8yA2 ALA 33 HB3 -0.67 0.02 -0.16 -0.04 1.41 0.56 2d8yA2 ASN 34 H 0.08 0.16 0.06 -0.55 8.53 8.28 2d8yA2 ASN 34 HA 0.15 0.06 0.27 -0.75 4.76 4.48 2d8yA2 ASN 34 HB2 0.18 0.26 -0.14 -0.04 2.88 3.14 2d8yA2 ASN 34 HB3 0.17 0.07 0.11 -0.04 2.79 3.10 2d8yA2 ASN 34 HD21 -0.04 0.11 -0.30 -0.04 7.03 6.76 2d8yA2 ASN 34 HD22 0.29 -0.12 -0.16 -0.04 7.74 7.71 2d8yA2 GLN 35 H 0.07 -0.01 -0.20 -0.55 8.47 7.79 2d8yA2 GLN 35 HA 0.04 -0.02 0.20 -0.75 4.36 3.83 2d8yA2 GLN 35 HB2 0.07 0.28 0.01 -0.04 2.15 2.47 2d8yA2 GLN 35 HB3 0.04 -0.00 0.17 -0.04 2.02 2.18 2d8yA2 GLN 35 HG2 0.05 -0.05 -0.05 -0.04 2.40 2.32 2d8yA2 GLN 35 HG3 0.07 -0.02 -0.29 -0.04 2.39 2.10 2d8yA2 GLN 35 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.89 2d8yA2 GLN 35 HE22 0.03 0.02 -0.02 -0.04 7.69 7.67 2d8yA2 GLN 36 H 0.11 -0.03 -0.39 -0.55 8.47 7.62 2d8yA2 GLN 36 HA -0.02 0.12 0.64 -0.75 4.36 4.35 2d8yA2 GLN 36 HB2 0.28 0.18 -0.15 -0.04 2.15 2.42 2d8yA2 GLN 36 HB3 -0.22 -0.04 -0.07 -0.04 2.02 1.65 2d8yA2 GLN 36 HG2 -0.02 -0.01 0.14 -0.04 2.40 2.48 2d8yA2 GLN 36 HG3 0.08 0.15 -0.24 -0.04 2.39 2.34 2d8yA2 GLN 36 HE21 0.26 0.02 -0.04 -0.04 6.97 7.16 2d8yA2 GLN 36 HE22 0.10 0.01 0.05 -0.04 7.69 7.81 2d8yA2 VAL 37 H -0.15 0.20 0.13 -0.55 8.24 7.86 2d8yA2 VAL 37 HA -0.07 0.06 0.46 -0.75 4.13 3.83 2d8yA2 VAL 37 HB -0.19 0.30 0.20 -0.04 2.12 2.39 2d8yA2 VAL 37 HG13 -0.12 -0.05 -0.26 -0.04 0.97 0.51 2d8yA2 VAL 37 HG23 -0.07 -0.02 0.00 -0.04 0.95 0.82 2d8yA2 PHE 38 H 0.01 0.54 0.27 -0.55 8.34 8.61 2d8yA2 PHE 38 HA -0.09 -0.02 0.95 -0.75 4.62 4.71 2d8yA2 PHE 38 HB2 -0.26 0.24 0.02 -0.04 3.15 3.10 2d8yA2 PHE 38 HB3 -0.04 -0.06 -0.10 -0.04 3.06 2.83 2d8yA2 PHE 38 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 2d8yA2 PHE 38 HE2 0.04 0.12 -0.10 -0.04 7.38 7.40 2d8yA2 PHE 38 HZ 0.06 0.20 -0.05 -0.04 7.32 7.50 2d8yA2 HIS 39 H 0.20 0.08 0.16 -0.55 8.41 8.30 2d8yA2 HIS 39 HA 0.05 0.38 0.85 -0.75 4.63 5.15 2d8yA2 HIS 39 HB2 0.09 -0.04 0.26 -0.04 3.26 3.53 2d8yA2 HIS 39 HB3 0.06 -0.14 0.13 -0.04 3.20 3.21 2d8yA2 HIS 39 HD2 0.04 0.28 0.09 -0.04 6.97 7.33 2d8yA2 HIS 39 HE1 0.03 0.05 -0.06 -0.04 7.75 7.73 2d8yA2 ILE 40 H 0.13 0.35 0.26 -0.55 8.25 8.43 2d8yA2 ILE 40 HA 0.04 0.08 0.29 -0.75 4.18 3.84 2d8yA2 ILE 40 HB 0.04 -0.05 0.12 -0.04 1.89 1.95 2d8yA2 ILE 40 HG12 0.01 0.05 0.04 -0.04 1.49 1.56 2d8yA2 ILE 40 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.20 2d8yA2 ILE 40 HG23 0.04 0.02 -0.06 -0.04 0.93 0.88 2d8yA2 ILE 40 HD13 0.04 0.04 -0.02 -0.04 0.88 0.90 2d8yA2 SER 41 H 0.11 -0.18 -0.84 -0.55 8.46 7.00 2d8yA2 SER 41 HA 0.07 0.23 0.74 -0.75 4.49 4.78 2d8yA2 SER 41 HB2 0.02 -0.14 0.07 -0.04 3.95 3.86 2d8yA2 SER 41 HB3 0.03 0.08 -0.05 -0.04 3.93 3.95 2d8yA2 CYS 42 H 0.18 -0.10 0.04 -0.55 8.50 8.07 2d8yA2 CYS 42 HA 0.12 0.10 0.29 -0.75 4.58 4.33 2d8yA2 CYS 42 HB2 0.28 -0.16 0.19 -0.04 2.97 3.23 2d8yA2 CYS 42 HB3 0.20 0.03 0.03 -0.04 2.97 3.19 2d8yA2 PHE 43 H 0.30 0.58 -0.41 -0.55 8.34 8.26 2d8yA2 PHE 43 HA -0.08 -0.08 0.24 -0.75 4.62 3.95 2d8yA2 PHE 43 HB2 0.01 0.05 -0.16 -0.04 3.15 3.00 2d8yA2 PHE 43 HB3 -0.03 0.10 0.01 -0.04 3.06 3.10 2d8yA2 PHE 43 HD2 -0.32 0.09 -0.20 -0.04 7.28 6.81 2d8yA2 PHE 43 HE2 -0.57 -0.06 -0.31 -0.04 7.38 6.40 2d8yA2 PHE 43 HZ -1.72 -0.06 -0.18 -0.04 7.32 5.32 2d8yA2 ARG 44 H -0.13 0.20 0.32 -0.55 8.46 8.30 2d8yA2 ARG 44 HA -0.18 0.10 0.41 -0.75 4.34 3.92 2d8yA2 ARG 44 HB2 -0.03 0.06 -0.14 -0.04 1.90 1.75 2d8yA2 ARG 44 HB3 -0.04 -0.25 -0.37 -0.04 1.80 1.10 2d8yA2 ARG 44 HG2 0.00 -0.03 -0.31 -0.04 1.67 1.29 2d8yA2 ARG 44 HG3 0.04 0.12 -1.10 -0.04 1.67 0.68 2d8yA2 ARG 44 HD2 0.01 0.11 -0.18 -0.04 3.22 3.12 2d8yA2 ARG 44 HD3 0.03 -0.00 -0.12 -0.04 3.22 3.09 2d8yA2 CYS 45 H -0.09 0.16 0.07 -0.55 8.50 8.09 2d8yA2 CYS 45 HA -0.20 0.22 0.26 -0.75 4.58 4.11 2d8yA2 CYS 45 HB2 -0.01 0.09 0.13 -0.04 2.97 3.14 2d8yA2 CYS 45 HB3 0.03 -0.20 0.28 -0.04 2.97 3.04 2d8yA2 SER 46 H -0.68 0.73 0.44 -0.55 8.46 8.40 2d8yA2 SER 46 HA -0.16 0.18 0.56 -0.75 4.49 4.31 2d8yA2 SER 46 HB2 -0.46 -0.01 0.22 -0.04 3.95 3.66 2d8yA2 SER 46 HB3 -0.78 -0.01 0.13 -0.04 3.93 3.22 2d8yA2 TYR 47 H 0.04 -0.24 -0.85 -0.55 8.29 6.69 2d8yA2 TYR 47 HA 0.00 0.31 0.89 -0.75 4.56 5.00 2d8yA2 TYR 47 HB2 0.18 0.02 -0.12 -0.04 3.06 3.10 2d8yA2 TYR 47 HB3 0.21 -0.19 0.09 -0.04 2.98 3.05 2d8yA2 TYR 47 HD2 -0.01 0.01 -0.29 -0.04 7.15 6.81 2d8yA2 TYR 47 HE2 -0.07 0.03 -0.04 -0.04 6.85 6.73 2d8yA2 CYS 48 H 0.34 -0.15 0.12 -0.55 8.50 8.26 2d8yA2 CYS 48 HA 0.25 0.29 0.79 -0.75 4.58 5.16 2d8yA2 CYS 48 HB2 0.10 0.09 0.02 -0.04 2.97 3.13 2d8yA2 CYS 48 HB3 0.30 0.06 0.05 -0.04 2.97 3.34 2d8yA2 ASN 49 H 0.07 -0.17 0.08 -0.55 8.53 7.96 2d8yA2 ASN 49 HA -0.01 0.17 0.32 -0.75 4.76 4.48 2d8yA2 ASN 49 HB2 0.02 0.00 -0.28 -0.04 2.88 2.58 2d8yA2 ASN 49 HB3 0.03 0.23 0.26 -0.04 2.79 3.27 2d8yA2 ASN 49 HD21 0.02 0.02 0.14 -0.04 7.03 7.17 2d8yA2 ASN 49 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2d8yA2 ASN 50 H 0.00 -0.15 0.02 -0.55 8.53 7.85 2d8yA2 ASN 50 HA 0.00 0.23 0.86 -0.75 4.76 5.10 2d8yA2 ASN 50 HB2 -0.02 -0.16 0.10 -0.04 2.88 2.75 2d8yA2 ASN 50 HB3 -0.02 0.13 -0.01 -0.04 2.79 2.86 2d8yA2 ASN 50 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.85 2d8yA2 ASN 50 HD22 0.01 0.08 -0.04 -0.04 7.74 7.74 2d8yA2 LYS 51 H 0.00 0.16 0.16 -0.55 8.42 8.18 2d8yA2 LYS 51 HA -0.00 0.27 0.46 -0.75 4.32 4.30 2d8yA2 LYS 51 HB2 0.02 -0.03 0.20 -0.04 1.87 2.01 2d8yA2 LYS 51 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 2d8yA2 LYS 51 HG2 0.07 0.05 0.05 -0.04 1.46 1.58 2d8yA2 LYS 51 HG3 0.07 0.20 0.18 -0.04 1.46 1.87 2d8yA2 LYS 51 HD2 0.03 -0.08 0.06 -0.04 1.69 1.65 2d8yA2 LYS 51 HD3 0.05 -0.00 0.07 -0.04 1.68 1.75 2d8yA2 LYS 51 HE2 0.05 -0.00 0.14 -0.04 2.99 3.14 2d8yA2 LYS 51 HE3 0.04 0.07 0.09 -0.04 2.99 3.15 2d8yA2 LEU 52 H -0.04 0.42 0.21 -0.55 8.37 8.41 2d8yA2 LEU 52 HA -0.01 0.20 0.89 -0.75 4.35 4.67 2d8yA2 LEU 52 HB2 -0.50 0.01 -0.13 -0.04 1.64 0.97 2d8yA2 LEU 52 HB3 -0.07 -0.19 0.09 -0.04 1.64 1.43 2d8yA2 LEU 52 HG -0.15 0.35 -0.17 -0.04 1.64 1.62 2d8yA2 LEU 52 HD13 -0.30 -0.05 -0.35 -0.04 0.93 0.19 2d8yA2 LEU 52 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.68 2d8yA2 SER 53 H 0.11 0.09 0.16 -0.55 8.46 8.28 2d8yA2 SER 53 HA 0.24 0.21 0.79 -0.75 4.49 4.98 2d8yA2 SER 53 HB2 0.07 -0.04 -0.01 -0.04 3.95 3.93 2d8yA2 SER 53 HB3 0.09 0.06 0.02 -0.04 3.93 4.06 2d8yA2 LEU 54 H 0.16 0.21 0.11 -0.55 8.37 8.30 2d8yA2 LEU 54 HA 0.54 -0.04 0.38 -0.75 4.35 4.47 2d8yA2 LEU 54 HB2 0.08 0.02 0.19 -0.04 1.64 1.89 2d8yA2 LEU 54 HB3 0.13 0.04 0.06 -0.04 1.64 1.84 2d8yA2 LEU 54 HG -0.03 -0.04 0.11 -0.04 1.64 1.65 2d8yA2 LEU 54 HD13 -0.02 0.00 0.06 -0.04 0.93 0.93 2d8yA2 LEU 54 HD23 -0.17 0.05 0.05 -0.04 0.89 0.79 2d8yA2 GLY 55 H 0.10 0.06 0.18 -0.55 8.43 8.23 2d8yA2 GLY 55 HA2 -0.15 0.02 0.39 -0.51 4.01 3.75 2d8yA2 GLY 55 HA3 -0.04 0.23 0.92 -0.51 4.01 4.61 2d8yA2 THR 56 H 0.01 0.46 0.00 -0.55 8.28 8.21 2d8yA2 THR 56 HA -0.14 0.15 0.70 -0.75 4.39 4.35 2d8yA2 THR 56 HB -0.06 -0.05 0.10 -0.04 4.32 4.28 2d8yA2 THR 56 HG23 -0.03 0.01 -0.00 -0.04 1.22 1.16 2d8yA2 TYR 57 H 0.10 0.15 0.09 -0.55 8.29 8.08 2d8yA2 TYR 57 HA -0.18 0.01 0.27 -0.75 4.56 3.91 2d8yA2 TYR 57 HB2 -0.40 -0.07 -0.02 -0.04 3.06 2.52 2d8yA2 TYR 57 HB3 -0.29 -0.02 -0.05 -0.04 2.98 2.57 2d8yA2 TYR 57 HD2 0.09 0.01 -0.24 -0.04 7.15 6.98 2d8yA2 TYR 57 HE2 0.06 0.01 -0.04 -0.04 6.85 6.83 2d8yA2 ALA 58 H 0.12 -0.05 0.09 -0.55 8.40 8.00 2d8yA2 ALA 58 HA -0.17 0.04 0.49 -0.75 4.34 3.95 2d8yA2 ALA 58 HB3 -0.52 0.05 -0.05 -0.04 1.41 0.85 2d8yA2 SER 59 H 0.21 0.13 0.08 -0.55 8.46 8.33 2d8yA2 SER 59 HA 0.32 0.23 0.86 -0.75 4.49 5.15 2d8yA2 SER 59 HB2 0.22 0.05 -0.12 -0.04 3.95 4.07 2d8yA2 SER 59 HB3 0.18 -0.10 -0.09 -0.04 3.93 3.88 2d8yA2 LEU 60 H 0.32 0.12 0.12 -0.55 8.37 8.38 2d8yA2 LEU 60 HA 0.38 0.26 0.90 -0.75 4.35 5.14 2d8yA2 LEU 60 HB2 0.43 0.06 -0.12 -0.04 1.64 1.97 2d8yA2 LEU 60 HB3 0.02 -0.20 0.17 -0.04 1.64 1.59 2d8yA2 LEU 60 HG -0.86 -0.01 -0.16 -0.04 1.64 0.57 2d8yA2 LEU 60 HD13 0.09 0.02 0.01 -0.04 0.93 1.00 2d8yA2 LEU 60 HD23 -0.95 0.01 -0.04 -0.04 0.89 -0.14 2d8yA2 HIS 61 H 0.18 -0.08 0.24 -0.55 8.41 8.20 2d8yA2 HIS 61 HA 0.09 0.30 0.96 -0.75 4.63 5.23 2d8yA2 HIS 61 HB2 0.05 -0.07 0.11 -0.04 3.26 3.31 2d8yA2 HIS 61 HB3 0.03 0.05 0.08 -0.04 3.20 3.32 2d8yA2 HIS 61 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 2d8yA2 HIS 61 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 2d8yA2 GLY 62 H 0.23 -0.25 0.25 -0.55 8.43 8.11 2d8yA2 GLY 62 HA2 0.19 0.16 0.46 -0.51 4.01 4.31 2d8yA2 GLY 62 HA3 0.15 0.10 0.34 -0.51 4.01 4.08 2d8yA2 ARG 63 H 0.20 -0.11 0.25 -0.55 8.46 8.24 2d8yA2 ARG 63 HA 0.15 0.24 0.74 -0.75 4.34 4.71 2d8yA2 ARG 63 HB2 0.26 -0.04 0.09 -0.04 1.90 2.17 2d8yA2 ARG 63 HB3 -0.02 0.06 0.19 -0.04 1.80 1.98 2d8yA2 ARG 63 HG2 0.06 0.09 0.07 -0.04 1.67 1.85 2d8yA2 ARG 63 HG3 0.10 0.05 -0.03 -0.04 1.67 1.76 2d8yA2 ARG 63 HD2 0.14 -0.19 0.11 -0.04 3.22 3.25 2d8yA2 ARG 63 HD3 0.19 0.02 0.07 -0.04 3.22 3.46 2d8yA2 ILE 64 H -0.05 0.21 0.21 -0.55 8.25 8.07 2d8yA2 ILE 64 HA 0.08 0.13 0.67 -0.75 4.18 4.31 2d8yA2 ILE 64 HB -0.29 0.37 0.00 -0.04 1.89 1.92 2d8yA2 ILE 64 HG12 -0.14 0.01 -0.01 -0.04 1.49 1.31 2d8yA2 ILE 64 HG13 -0.57 -0.04 -0.08 -0.04 1.21 0.48 2d8yA2 ILE 64 HG23 -0.40 -0.02 -0.18 -0.04 0.93 0.28 2d8yA2 ILE 64 HD13 -0.30 0.03 -0.24 -0.04 0.88 0.33 2d8yA2 TYR 65 H 0.15 0.29 0.09 -0.55 8.29 8.27 2d8yA2 TYR 65 HA 0.09 -0.15 0.86 -0.75 4.56 4.61 2d8yA2 TYR 65 HB2 0.21 0.35 0.04 -0.04 3.06 3.61 2d8yA2 TYR 65 HB3 0.19 -0.06 -0.05 -0.04 2.98 3.03 2d8yA2 TYR 65 HD2 0.26 -0.03 -0.22 -0.04 7.15 7.11 2d8yA2 TYR 65 HE2 0.16 -0.00 -0.14 -0.04 6.85 6.82 2d8yA2 CYS 66 H 0.18 0.03 0.17 -0.55 8.50 8.33 2d8yA2 CYS 66 HA -0.03 0.15 0.54 -0.75 4.58 4.49 2d8yA2 CYS 66 HB2 -0.07 0.13 0.06 -0.04 2.97 3.06 2d8yA2 CYS 66 HB3 -0.03 0.02 0.12 -0.04 2.97 3.04 2d8yA2 LYS 67 H -0.09 0.32 0.15 -0.55 8.42 8.24 2d8yA2 LYS 67 HA -0.17 0.07 0.33 -0.75 4.32 3.80 2d8yA2 LYS 67 HB2 -0.10 -0.05 0.20 -0.04 1.87 1.88 2d8yA2 LYS 67 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 2d8yA2 LYS 67 HG2 -0.18 -0.05 0.09 -0.04 1.46 1.28 2d8yA2 LYS 67 HG3 -0.27 0.15 0.18 -0.04 1.46 1.48 2d8yA2 LYS 67 HD2 -0.13 -0.08 0.23 -0.04 1.69 1.68 2d8yA2 LYS 67 HD3 -0.11 -0.08 0.10 -0.04 1.68 1.55 2d8yA2 LYS 67 HE2 -0.22 -0.09 0.14 -0.04 2.99 2.78 2d8yA2 LYS 67 HE3 -0.24 0.27 0.38 -0.04 2.99 3.35 2d8yA2 PRO 68 HA -0.03 0.10 0.31 -0.51 4.44 4.31 2d8yA2 PRO 68 HB2 -0.24 -0.10 0.07 -0.04 2.28 1.97 2d8yA2 PRO 68 HB3 -0.12 0.09 0.03 -0.04 2.02 1.99 2d8yA2 PRO 68 HG2 -0.12 0.03 0.01 -0.04 2.03 1.90 2d8yA2 PRO 68 HG3 -0.08 0.10 0.03 -0.04 2.03 2.04 2d8yA2 PRO 68 HD2 -0.07 -0.16 -0.41 -0.04 3.68 3.00 2d8yA2 PRO 68 HD3 -0.07 0.16 0.06 -0.04 3.65 3.76 2d8yA2 HIS 69 H -0.06 0.08 -0.05 -0.55 8.41 7.83 2d8yA2 HIS 69 HA -0.10 0.11 0.41 -0.75 4.63 4.30 2d8yA2 HIS 69 HB2 0.08 -0.10 0.18 -0.04 3.26 3.37 2d8yA2 HIS 69 HB3 0.08 0.04 -0.03 -0.04 3.20 3.24 2d8yA2 HIS 69 HD2 -0.33 0.07 -0.03 -0.04 6.97 6.63 2d8yA2 HIS 69 HE1 0.01 0.04 -0.11 -0.04 7.75 7.65 2d8yA2 PHE 70 H 0.20 0.72 -0.23 -0.55 8.34 8.47 2d8yA2 PHE 70 HA -0.28 0.00 0.31 -0.75 4.62 3.91 2d8yA2 PHE 70 HB2 -0.44 -0.01 -0.18 -0.04 3.15 2.49 2d8yA2 PHE 70 HB3 -0.27 0.12 -0.02 -0.04 3.06 2.84 2d8yA2 PHE 70 HD2 -0.96 0.05 -0.19 -0.04 7.28 6.14 2d8yA2 PHE 70 HE2 -0.22 0.05 -0.08 -0.04 7.38 7.09 2d8yA2 PHE 70 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 2d8yA2 ASN 71 H 0.20 0.83 -0.05 -0.55 8.53 8.96 2d8yA2 ASN 71 HA -0.01 -0.04 0.45 -0.75 4.76 4.41 2d8yA2 ASN 71 HB2 0.16 -0.04 0.11 -0.04 2.88 3.07 2d8yA2 ASN 71 HB3 0.08 0.17 0.11 -0.04 2.79 3.11 2d8yA2 ASN 71 HD21 0.02 0.05 -0.06 -0.04 7.03 7.01 2d8yA2 ASN 71 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2d8yA2 GLN 72 H 0.04 0.24 -1.10 -0.55 8.47 7.10 2d8yA2 GLN 72 HA 0.01 0.13 0.89 -0.75 4.36 4.63 2d8yA2 GLN 72 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 2d8yA2 GLN 72 HB3 0.06 0.05 0.24 -0.04 2.02 2.33 2d8yA2 GLN 72 HG2 -0.00 0.01 -0.19 -0.04 2.40 2.17 2d8yA2 GLN 72 HG3 0.01 -0.01 0.07 -0.04 2.39 2.41 2d8yA2 GLN 72 HE21 -0.07 0.02 -0.05 -0.04 6.97 6.83 2d8yA2 GLN 72 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 2d8yA2 LEU 73 H 0.06 0.48 0.23 -0.55 8.37 8.60 2d8yA2 LEU 73 HA -0.04 0.20 0.82 -0.75 4.35 4.58 2d8yA2 LEU 73 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.54 2d8yA2 LEU 73 HB3 -0.11 0.01 0.06 -0.04 1.64 1.57 2d8yA2 LEU 73 HG 0.00 0.09 -0.01 -0.04 1.64 1.68 2d8yA2 LEU 73 HD13 0.06 -0.04 -0.09 -0.04 0.93 0.81 2d8yA2 LEU 73 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 2d8yA2 PHE 74 H 0.13 0.57 0.22 -0.55 8.34 8.71 2d8yA2 PHE 74 HA -0.32 0.12 0.54 -0.75 4.62 4.21 2d8yA2 PHE 74 HB2 -1.08 0.07 0.10 -0.04 3.15 2.20 2d8yA2 PHE 74 HB3 -0.67 -0.03 -0.06 -0.04 3.06 2.26 2d8yA2 PHE 74 HD2 -0.47 0.01 0.08 -0.04 7.28 6.85 2d8yA2 PHE 74 HE2 -0.24 -0.01 -0.11 -0.04 7.38 6.98 2d8yA2 PHE 74 HZ -0.10 -0.07 -0.21 -0.04 7.32 6.90 2d8yA2 LYS 75 H -0.08 0.11 -0.09 -0.55 8.42 7.80 2d8yA2 LYS 75 HA -0.02 0.02 0.29 -0.75 4.32 3.85 2d8yA2 LYS 75 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 2d8yA2 LYS 75 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 2d8yA2 LYS 75 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 2d8yA2 LYS 75 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2d8yA2 LYS 75 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 2d8yA2 LYS 75 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 2d8yA2 LYS 75 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2d8yA2 LYS 75 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2d8yA2 SER 76 H -0.03 0.05 -0.62 -0.55 8.46 7.31 2d8yA2 SER 76 HA -0.02 -0.09 0.27 -0.75 4.49 3.89 2d8yA2 SER 76 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 2d8yA2 SER 76 HB3 -0.04 0.05 -0.05 -0.04 3.93 3.84 2d8yA2 LYS 77 H -0.03 0.02 0.25 -0.55 8.42 8.10 2d8yA2 LYS 77 HA -0.06 -0.01 0.38 -0.75 4.32 3.87 2d8yA2 LYS 77 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.93 2d8yA2 LYS 77 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.68 2d8yA2 LYS 77 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 2d8yA2 LYS 77 HG3 -0.05 -0.01 0.10 -0.04 1.46 1.46 2d8yA2 LYS 77 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 2d8yA2 LYS 77 HD3 -0.03 0.21 0.21 -0.04 1.68 2.02 2d8yA2 LYS 77 HE2 -0.02 -0.03 0.08 -0.04 2.99 2.98 2d8yA2 LYS 77 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 2d8yA2 GLY 78 H -0.09 0.06 0.11 -0.55 8.43 7.96 2d8yA2 GLY 78 HA2 -0.10 0.00 0.40 -0.51 4.01 3.80 2d8yA2 GLY 78 HA3 -0.05 0.13 0.43 -0.51 4.01 4.01 2d8yA2 ASN 79 H -0.22 0.12 0.14 -0.55 8.53 8.03 2d8yA2 ASN 79 HA -0.05 0.20 0.99 -0.75 4.76 5.15 2d8yA2 ASN 79 HB2 -0.08 0.02 0.02 -0.04 2.88 2.80 2d8yA2 ASN 79 HB3 -0.12 -0.03 0.11 -0.04 2.79 2.70 2d8yA2 ASN 79 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 2d8yA2 ASN 79 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 2d8yA2 TYR 80 H 0.08 0.25 0.14 -0.55 8.29 8.21 2d8yA2 TYR 80 HA -0.01 0.16 0.79 -0.75 4.56 4.75 2d8yA2 TYR 80 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 2d8yA2 TYR 80 HB3 -0.02 -0.04 0.10 -0.04 2.98 2.98 2d8yA2 TYR 80 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 2d8yA2 TYR 80 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2d8yA2 ASP 81 H 0.18 0.11 0.12 -0.55 8.40 8.26 2d8yA2 ASP 81 HA -0.01 0.00 0.36 -0.75 4.63 4.23 2d8yA2 ASP 81 HB2 -0.10 0.03 0.10 -0.04 2.71 2.70 2d8yA2 ASP 81 HB3 -0.10 -0.02 0.05 -0.04 2.70 2.59 2d8yA2 GLU 82 H -0.06 0.13 0.12 -0.55 8.60 8.24 2d8yA2 GLU 82 HA -0.37 0.23 0.91 -0.75 4.29 4.31 2d8yA2 GLU 82 HB2 0.28 -0.04 0.23 -0.04 2.09 2.52 2d8yA2 GLU 82 HB3 0.17 0.14 0.06 -0.04 1.99 2.32 2d8yA2 GLU 82 HG2 0.03 -0.01 0.07 -0.04 2.34 2.38 2d8yA2 GLU 82 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 2d8yA2 GLY 83 H -0.41 0.16 -0.32 -0.55 8.43 7.32 2d8yA2 GLY 83 HA2 -0.08 0.21 0.68 -0.51 4.01 4.31 2d8yA2 GLY 83 HA3 -0.14 0.04 0.31 -0.51 4.01 3.71 2d8yA2 PHE 84 H -0.05 0.24 -0.49 -0.55 8.34 7.48 2d8yA2 PHE 84 HA 0.00 0.12 0.47 -0.75 4.62 4.45 2d8yA2 PHE 84 HB2 0.00 -0.05 0.03 -0.04 3.15 3.09 2d8yA2 PHE 84 HB3 0.00 0.03 0.02 -0.04 3.06 3.07 2d8yA2 PHE 84 HD2 0.00 0.04 -0.03 -0.04 7.28 7.25 2d8yA2 PHE 84 HE2 0.02 0.02 0.04 -0.04 7.38 7.41 2d8yA2 PHE 84 HZ 0.04 0.06 0.03 -0.04 7.32 7.41 2d8yA2 GLY 85 H 0.17 0.05 -0.15 -0.55 8.43 7.96 2d8yA2 GLY 85 HA2 0.05 0.22 0.63 -0.51 4.01 4.40 2d8yA2 GLY 85 HA3 0.07 -0.04 0.33 -0.51 4.01 3.85 2d8yA2 SER 86 H 0.05 0.12 0.13 -0.55 8.46 8.21 2d8yA2 SER 86 HA 0.02 0.05 0.34 -0.75 4.49 4.15 2d8yA2 SER 86 HB2 0.03 0.12 -0.11 -0.04 3.95 3.94 2d8yA2 SER 86 HB3 0.02 0.04 0.17 -0.04 3.93 4.12 2d8yA2 GLY 87 H 0.02 -0.06 -0.27 -0.55 8.43 7.57 2d8yA2 GLY 87 HA2 0.01 0.17 0.37 -0.51 4.01 4.05 2d8yA2 GLY 87 HA3 0.01 -0.05 0.27 -0.51 4.01 3.73 2d8yA2 PRO 88 HA 0.00 0.13 0.35 -0.51 4.44 4.41 2d8yA2 PRO 88 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 2d8yA2 PRO 88 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2d8yA2 PRO 88 HG2 0.00 -0.00 -0.01 -0.04 2.03 1.98 2d8yA2 PRO 88 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2d8yA2 PRO 88 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2d8yA2 PRO 88 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 2d8yA2 SER 89 H 0.01 -0.06 -0.89 -0.55 8.46 6.97 2d8yA2 SER 89 HA 0.00 -0.03 0.29 -0.75 4.49 4.00 2d8yA2 SER 89 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 2d8yA2 SER 89 HB3 0.00 0.04 0.06 -0.04 3.93 4.00 2d8yA2 SER 90 H 0.00 0.10 0.27 -0.55 8.46 8.29 2d8yA2 SER 90 HA 0.00 0.11 0.76 -0.75 4.49 4.61 2d8yA2 SER 90 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2d8yA2 SER 90 HB3 0.00 -0.13 0.14 -0.04 3.93 3.90 2d8yA2 GLY 91 H 0.00 0.13 0.07 -0.55 8.43 8.09 2d8yA2 GLY 91 HA2 0.00 0.21 0.57 -0.51 4.01 4.28 2d8yA2 GLY 91 HA3 0.00 0.06 0.15 -0.51 4.01 3.71