============================================================================= 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 -14.829 -16.553 -13.124 -99.200 -91.000 TYR 26 0.840 -18.184 3.753 -13.379 -99.200 -91.000 PHE 38 1.000 -2.929 -1.234 -7.678 -99.200 -91.000 HIS 39 0.900 -10.550 3.521 -7.965 -99.200 -91.000 PHE 43 1.000 0.183 3.160 -9.049 -99.200 -91.000 TYR 47 0.840 7.814 3.235 5.482 -99.200 -91.000 TYR 57 0.840 4.354 1.103 -10.573 -99.200 -91.000 HIS 61 0.900 7.334 -10.208 -2.190 -99.200 -91.000 TYR 65 0.840 6.058 -1.035 0.050 -99.200 -91.000 HIS 69 0.900 8.929 5.139 2.673 -99.200 -91.000 PHE 70 1.000 11.913 -1.001 -5.395 -99.200 -91.000 PHE 74 1.000 11.133 -3.497 -2.425 -99.200 -91.000 TYR 80 0.840 23.161 -12.253 2.316 -99.200 -91.000 PHE 84 1.000 18.633 -18.261 4.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8yA1 GLY 1 HA2 -0.01 -0.08 0.19 -0.51 4.01 3.60 2d8yA1 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 2d8yA1 SER 2 H -0.01 0.15 0.04 -0.55 8.46 8.09 2d8yA1 SER 2 HA -0.01 0.19 0.98 -0.75 4.49 4.89 2d8yA1 SER 2 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 2d8yA1 SER 2 HB3 -0.01 -0.04 0.16 -0.04 3.93 4.00 2d8yA1 SER 3 H -0.02 0.28 0.13 -0.55 8.46 8.31 2d8yA1 SER 3 HA -0.03 0.18 0.75 -0.75 4.49 4.64 2d8yA1 SER 3 HB2 -0.02 0.04 -0.20 -0.04 3.95 3.74 2d8yA1 SER 3 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.87 2d8yA1 GLY 4 H -0.04 0.12 0.07 -0.55 8.43 8.04 2d8yA1 GLY 4 HA2 -0.03 0.12 0.47 -0.51 4.01 4.06 2d8yA1 GLY 4 HA3 -0.04 0.05 0.37 -0.51 4.01 3.89 2d8yA1 SER 5 H -0.03 0.18 0.15 -0.55 8.46 8.20 2d8yA1 SER 5 HA -0.06 0.22 0.90 -0.75 4.49 4.80 2d8yA1 SER 5 HB2 -0.09 0.01 -0.09 -0.04 3.95 3.74 2d8yA1 SER 5 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.86 2d8yA1 SER 6 H -0.02 0.24 0.04 -0.55 8.46 8.17 2d8yA1 SER 6 HA -0.01 0.01 0.51 -0.75 4.49 4.26 2d8yA1 SER 6 HB2 -0.01 -0.03 -0.16 -0.04 3.95 3.71 2d8yA1 SER 6 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 2d8yA1 GLY 7 H 0.01 0.12 0.08 -0.55 8.43 8.09 2d8yA1 GLY 7 HA2 0.02 0.01 0.35 -0.51 4.01 3.87 2d8yA1 GLY 7 HA3 0.02 0.26 0.87 -0.51 4.01 4.65 2d8yA1 MET 8 H 0.02 0.15 0.11 -0.55 8.47 8.21 2d8yA1 MET 8 HA 0.02 0.11 0.65 -0.75 4.52 4.54 2d8yA1 MET 8 HB2 0.02 0.01 0.24 -0.04 2.15 2.38 2d8yA1 MET 8 HB3 0.00 0.01 0.07 -0.04 2.03 2.07 2d8yA1 MET 8 HG2 0.01 0.03 0.02 -0.04 2.63 2.64 2d8yA1 MET 8 HG3 0.02 -0.07 -0.01 -0.04 2.56 2.45 2d8yA1 MET 8 HE3 -0.00 0.01 0.04 -0.04 2.10 2.10 2d8yA1 LYS 9 H 0.05 0.42 0.21 -0.55 8.42 8.54 2d8yA1 LYS 9 HA 0.04 0.00 0.39 -0.75 4.32 4.00 2d8yA1 LYS 9 HB2 0.04 0.11 -0.49 -0.04 1.87 1.49 2d8yA1 LYS 9 HB3 0.08 0.04 -0.19 -0.04 1.79 1.68 2d8yA1 LYS 9 HG2 0.08 -0.09 0.08 -0.04 1.46 1.50 2d8yA1 LYS 9 HG3 0.04 0.01 0.17 -0.04 1.46 1.64 2d8yA1 LYS 9 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2d8yA1 LYS 9 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 2d8yA1 LYS 9 HE2 0.03 0.01 0.08 -0.04 2.99 3.07 2d8yA1 LYS 9 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 2d8yA1 PHE 10 H 0.09 0.11 0.12 -0.55 8.34 8.10 2d8yA1 PHE 10 HA -0.01 0.04 0.30 -0.75 4.62 4.20 2d8yA1 PHE 10 HB2 -0.01 -0.07 -0.25 -0.04 3.15 2.78 2d8yA1 PHE 10 HB3 -0.01 0.18 0.33 -0.04 3.06 3.52 2d8yA1 PHE 10 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.23 2d8yA1 PHE 10 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.32 2d8yA1 PHE 10 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2d8yA1 GLN 11 H -0.05 -0.05 -0.04 -0.55 8.47 7.78 2d8yA1 GLN 11 HA -0.02 -0.08 0.24 -0.75 4.36 3.75 2d8yA1 GLN 11 HB2 -0.11 -0.02 0.09 -0.04 2.15 2.07 2d8yA1 GLN 11 HB3 -0.08 0.03 -0.06 -0.04 2.02 1.87 2d8yA1 GLN 11 HG2 -0.05 -0.10 0.06 -0.04 2.40 2.27 2d8yA1 GLN 11 HG3 -0.07 0.00 0.15 -0.04 2.39 2.44 2d8yA1 GLN 11 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 2d8yA1 GLN 11 HE22 -0.03 0.03 -0.08 -0.04 7.69 7.57 2d8yA1 ALA 12 H 0.01 -0.02 0.15 -0.55 8.40 7.99 2d8yA1 ALA 12 HA 0.05 0.06 0.43 -0.75 4.34 4.13 2d8yA1 ALA 12 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 2d8yA1 PRO 13 HA -0.05 0.08 0.37 -0.51 4.44 4.32 2d8yA1 PRO 13 HB2 -0.06 -0.12 0.05 -0.04 2.28 2.11 2d8yA1 PRO 13 HB3 -0.04 0.03 0.05 -0.04 2.02 2.03 2d8yA1 PRO 13 HG2 -0.06 0.06 -0.20 -0.04 2.03 1.79 2d8yA1 PRO 13 HG3 -0.04 0.02 -0.07 -0.04 2.03 1.90 2d8yA1 PRO 13 HD2 -0.04 -0.05 -0.23 -0.04 3.68 3.32 2d8yA1 PRO 13 HD3 -0.02 0.09 0.05 -0.04 3.65 3.73 2d8yA1 ALA 14 H -0.07 0.08 0.03 -0.55 8.40 7.89 2d8yA1 ALA 14 HA -0.11 0.30 0.84 -0.75 4.34 4.61 2d8yA1 ALA 14 HB3 -0.07 -0.00 0.15 -0.04 1.41 1.44 2d8yA1 ARG 15 H -0.09 0.35 -0.39 -0.55 8.46 7.77 2d8yA1 ARG 15 HA -0.09 0.10 0.44 -0.75 4.34 4.04 2d8yA1 ARG 15 HB2 -0.12 -0.03 0.15 -0.04 1.90 1.86 2d8yA1 ARG 15 HB3 -0.10 0.05 -0.36 -0.04 1.80 1.35 2d8yA1 ARG 15 HG2 -0.08 0.21 -0.45 -0.04 1.67 1.32 2d8yA1 ARG 15 HG3 -0.11 -0.03 -0.09 -0.04 1.67 1.41 2d8yA1 ARG 15 HD2 -0.07 -0.10 -0.21 -0.04 3.22 2.79 2d8yA1 ARG 15 HD3 -0.06 0.01 -0.17 -0.04 3.22 2.96 2d8yA1 GLU 16 H -0.09 0.16 0.12 -0.55 8.60 8.25 2d8yA1 GLU 16 HA -0.08 0.18 0.75 -0.75 4.29 4.40 2d8yA1 GLU 16 HB2 -0.07 0.05 0.07 -0.04 2.09 2.09 2d8yA1 GLU 16 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 2d8yA1 GLU 16 HG2 -0.06 0.03 -0.13 -0.04 2.34 2.13 2d8yA1 GLU 16 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.22 2d8yA1 THR 17 H -0.10 0.23 0.16 -0.55 8.28 8.03 2d8yA1 THR 17 HA -0.08 0.07 0.84 -0.75 4.39 4.46 2d8yA1 THR 17 HB -0.08 0.04 -0.17 -0.04 4.32 4.07 2d8yA1 THR 17 HG23 -0.04 -0.00 -0.36 -0.04 1.22 0.77 2d8yA1 CYS 18 H -0.16 0.74 0.27 -0.55 8.50 8.80 2d8yA1 CYS 18 HA -0.35 0.25 0.50 -0.75 4.58 4.22 2d8yA1 CYS 18 HB2 -0.75 0.15 0.12 -0.04 2.97 2.45 2d8yA1 CYS 18 HB3 -0.17 -0.30 0.27 -0.04 2.97 2.73 2d8yA1 VAL 19 H -0.50 0.48 0.33 -0.55 8.24 7.99 2d8yA1 VAL 19 HA -0.15 0.17 0.57 -0.75 4.13 3.96 2d8yA1 VAL 19 HB -0.17 0.04 0.21 -0.04 2.12 2.17 2d8yA1 VAL 19 HG13 -0.23 0.01 0.06 -0.04 0.97 0.77 2d8yA1 VAL 19 HG23 -1.11 0.07 -0.02 -0.04 0.95 -0.16 2d8yA1 GLU 20 H -0.12 -0.22 -0.63 -0.55 8.60 7.08 2d8yA1 GLU 20 HA 0.06 0.33 0.94 -0.75 4.29 4.86 2d8yA1 GLU 20 HB2 0.10 -0.22 0.12 -0.04 2.09 2.05 2d8yA1 GLU 20 HB3 0.12 0.12 -0.02 -0.04 1.99 2.17 2d8yA1 GLU 20 HG2 0.26 -0.01 -0.34 -0.04 2.34 2.21 2d8yA1 GLU 20 HG3 0.46 -0.12 -0.10 -0.04 2.34 2.54 2d8yA1 CYS 21 H 0.02 -0.11 0.09 -0.55 8.50 7.95 2d8yA1 CYS 21 HA 0.04 0.30 0.77 -0.75 4.58 4.93 2d8yA1 CYS 21 HB2 0.07 0.09 0.05 -0.04 2.97 3.13 2d8yA1 CYS 21 HB3 0.09 0.03 0.02 -0.04 2.97 3.07 2d8yA1 GLN 22 H -0.03 -0.10 -0.07 -0.55 8.47 7.73 2d8yA1 GLN 22 HA -0.04 0.26 0.33 -0.75 4.36 4.16 2d8yA1 GLN 22 HB2 0.00 0.25 0.24 -0.04 2.15 2.60 2d8yA1 GLN 22 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.06 2d8yA1 GLN 22 HG2 -0.01 -0.11 -0.62 -0.04 2.40 1.63 2d8yA1 GLN 22 HG3 0.00 0.04 -0.22 -0.04 2.39 2.17 2d8yA1 GLN 22 HE21 -0.02 0.02 -0.25 -0.04 6.97 6.68 2d8yA1 GLN 22 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2d8yA1 LYS 23 H -0.02 -0.08 0.08 -0.55 8.42 7.84 2d8yA1 LYS 23 HA 0.04 0.30 0.90 -0.75 4.32 4.81 2d8yA1 LYS 23 HB2 0.17 -0.14 -0.06 -0.04 1.87 1.80 2d8yA1 LYS 23 HB3 0.15 0.07 -0.08 -0.04 1.79 1.90 2d8yA1 LYS 23 HG2 0.06 0.02 -0.00 -0.04 1.46 1.50 2d8yA1 LYS 23 HG3 0.05 0.19 -0.33 -0.04 1.46 1.33 2d8yA1 LYS 23 HD2 0.05 0.07 -0.06 -0.04 1.69 1.71 2d8yA1 LYS 23 HD3 0.09 -0.09 -0.10 -0.04 1.68 1.54 2d8yA1 LYS 23 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 2d8yA1 LYS 23 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2d8yA1 THR 24 H 0.06 0.19 0.10 -0.55 8.28 8.09 2d8yA1 THR 24 HA -0.01 0.17 0.50 -0.75 4.39 4.30 2d8yA1 THR 24 HB 0.11 -0.04 0.13 -0.04 4.32 4.49 2d8yA1 THR 24 HG23 -0.09 0.04 -0.11 -0.04 1.22 1.02 2d8yA1 VAL 25 H -0.03 0.28 0.19 -0.55 8.24 8.13 2d8yA1 VAL 25 HA 0.32 0.01 0.50 -0.75 4.13 4.20 2d8yA1 VAL 25 HB -0.07 -0.02 -0.13 -0.04 2.12 1.86 2d8yA1 VAL 25 HG13 0.05 0.03 -0.33 -0.04 0.97 0.69 2d8yA1 VAL 25 HG23 -0.39 -0.00 -0.26 -0.04 0.95 0.26 2d8yA1 TYR 26 H 0.36 0.09 0.15 -0.55 8.29 8.34 2d8yA1 TYR 26 HA 0.01 0.24 0.55 -0.75 4.56 4.61 2d8yA1 TYR 26 HB2 0.03 -0.03 0.15 -0.04 3.06 3.17 2d8yA1 TYR 26 HB3 0.01 -0.07 0.09 -0.04 2.98 2.97 2d8yA1 TYR 26 HD2 0.02 0.05 0.00 -0.04 7.15 7.18 2d8yA1 TYR 26 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 2d8yA1 PRO 27 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2d8yA1 PRO 27 HB2 0.02 0.07 0.11 -0.04 2.28 2.44 2d8yA1 PRO 27 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 2d8yA1 PRO 27 HG2 0.09 0.04 0.00 -0.04 2.03 2.13 2d8yA1 PRO 27 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2d8yA1 PRO 27 HD2 0.21 0.08 0.21 -0.04 3.68 4.14 2d8yA1 PRO 27 HD3 -0.13 0.21 0.20 -0.04 3.65 3.89 2d8yA1 MET 28 H 0.14 -0.09 -0.82 -0.55 8.47 7.16 2d8yA1 MET 28 HA 0.04 0.28 0.87 -0.75 4.52 4.95 2d8yA1 MET 28 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 2d8yA1 MET 28 HB3 0.06 0.03 -0.03 -0.04 2.03 2.04 2d8yA1 MET 28 HG2 0.11 -0.18 -0.01 -0.04 2.63 2.51 2d8yA1 MET 28 HG3 0.01 0.03 -0.19 -0.04 2.56 2.37 2d8yA1 MET 28 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 2d8yA1 GLU 29 H 0.11 0.09 -0.09 -0.55 8.60 8.17 2d8yA1 GLU 29 HA 0.05 0.27 0.86 -0.75 4.29 4.71 2d8yA1 GLU 29 HB2 0.08 -0.14 0.24 -0.04 2.09 2.23 2d8yA1 GLU 29 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 2d8yA1 GLU 29 HG2 0.13 -0.08 0.08 -0.04 2.34 2.43 2d8yA1 GLU 29 HG3 0.26 -0.03 -0.00 -0.04 2.34 2.53 2d8yA1 ARG 30 H 0.06 0.13 -0.32 -0.55 8.46 7.77 2d8yA1 ARG 30 HA 0.03 0.02 0.55 -0.75 4.34 4.18 2d8yA1 ARG 30 HB2 0.02 0.18 -0.08 -0.04 1.90 1.97 2d8yA1 ARG 30 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 2d8yA1 ARG 30 HG2 -0.02 -0.04 -0.34 -0.04 1.67 1.23 2d8yA1 ARG 30 HG3 -0.03 -0.05 -0.14 -0.04 1.67 1.41 2d8yA1 ARG 30 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 2d8yA1 ARG 30 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 2d8yA1 LEU 31 H 0.00 0.53 0.30 -0.55 8.37 8.66 2d8yA1 LEU 31 HA -0.07 0.16 0.93 -0.75 4.35 4.62 2d8yA1 LEU 31 HB2 -0.07 -0.04 -0.08 -0.04 1.64 1.41 2d8yA1 LEU 31 HB3 -0.10 0.12 0.01 -0.04 1.64 1.62 2d8yA1 LEU 31 HG -0.25 0.06 -0.11 -0.04 1.64 1.31 2d8yA1 LEU 31 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 2d8yA1 LEU 31 HD23 -0.88 -0.04 -0.44 -0.04 0.89 -0.51 2d8yA1 LEU 32 H -0.07 0.21 0.07 -0.55 8.37 8.03 2d8yA1 LEU 32 HA -0.01 0.11 0.44 -0.75 4.35 4.14 2d8yA1 LEU 32 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 2d8yA1 LEU 32 HB3 -0.03 0.01 0.06 -0.04 1.64 1.63 2d8yA1 LEU 32 HG 0.00 0.05 -0.06 -0.04 1.64 1.59 2d8yA1 LEU 32 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2d8yA1 LEU 32 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 2d8yA1 ALA 33 H 0.09 0.69 0.26 -0.55 8.40 8.89 2d8yA1 ALA 33 HA -0.17 0.07 0.70 -0.75 4.34 4.18 2d8yA1 ALA 33 HB3 -0.58 0.03 -0.09 -0.04 1.41 0.72 2d8yA1 ASN 34 H 0.10 0.18 0.07 -0.55 8.53 8.34 2d8yA1 ASN 34 HA 0.17 0.07 0.29 -0.75 4.76 4.53 2d8yA1 ASN 34 HB2 0.22 -0.10 -0.31 -0.04 2.88 2.65 2d8yA1 ASN 34 HB3 0.24 0.17 0.19 -0.04 2.79 3.35 2d8yA1 ASN 34 HD21 0.21 0.04 -0.01 -0.04 7.03 7.22 2d8yA1 ASN 34 HD22 0.18 0.05 -0.10 -0.04 7.74 7.83 2d8yA1 GLN 35 H 0.08 0.01 -0.17 -0.55 8.47 7.85 2d8yA1 GLN 35 HA 0.05 -0.02 0.22 -0.75 4.36 3.85 2d8yA1 GLN 35 HB2 0.08 0.29 0.06 -0.04 2.15 2.53 2d8yA1 GLN 35 HB3 0.05 -0.01 0.18 -0.04 2.02 2.21 2d8yA1 GLN 35 HG2 0.06 -0.04 -0.04 -0.04 2.40 2.34 2d8yA1 GLN 35 HG3 0.08 -0.02 -0.30 -0.04 2.39 2.10 2d8yA1 GLN 35 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 2d8yA1 GLN 35 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2d8yA1 GLN 36 H 0.12 -0.01 -0.47 -0.55 8.47 7.56 2d8yA1 GLN 36 HA -0.01 0.12 0.70 -0.75 4.36 4.42 2d8yA1 GLN 36 HB2 0.32 0.20 -0.09 -0.04 2.15 2.53 2d8yA1 GLN 36 HB3 -0.17 -0.04 -0.05 -0.04 2.02 1.72 2d8yA1 GLN 36 HG2 0.00 -0.00 0.13 -0.04 2.40 2.49 2d8yA1 GLN 36 HG3 0.10 0.14 -0.25 -0.04 2.39 2.34 2d8yA1 GLN 36 HE21 0.14 -0.00 0.05 -0.04 6.97 7.11 2d8yA1 GLN 36 HE22 0.25 0.04 -0.00 -0.04 7.69 7.94 2d8yA1 VAL 37 H -0.13 0.19 0.12 -0.55 8.24 7.86 2d8yA1 VAL 37 HA -0.06 0.06 0.44 -0.75 4.13 3.82 2d8yA1 VAL 37 HB -0.18 0.13 0.11 -0.04 2.12 2.14 2d8yA1 VAL 37 HG13 -0.13 -0.04 -0.26 -0.04 0.97 0.50 2d8yA1 VAL 37 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 2d8yA1 PHE 38 H 0.01 0.57 0.29 -0.55 8.34 8.66 2d8yA1 PHE 38 HA -0.08 -0.01 0.95 -0.75 4.62 4.72 2d8yA1 PHE 38 HB2 -0.29 0.24 0.03 -0.04 3.15 3.09 2d8yA1 PHE 38 HB3 -0.02 -0.05 -0.08 -0.04 3.06 2.87 2d8yA1 PHE 38 HD2 0.03 0.02 -0.10 -0.04 7.28 7.20 2d8yA1 PHE 38 HE2 0.07 0.11 -0.08 -0.04 7.38 7.44 2d8yA1 PHE 38 HZ 0.08 0.15 -0.03 -0.04 7.32 7.49 2d8yA1 HIS 39 H 0.20 0.08 0.16 -0.55 8.41 8.31 2d8yA1 HIS 39 HA 0.04 0.37 0.83 -0.75 4.63 5.12 2d8yA1 HIS 39 HB2 0.09 -0.03 0.26 -0.04 3.26 3.53 2d8yA1 HIS 39 HB3 0.06 -0.13 0.12 -0.04 3.20 3.21 2d8yA1 HIS 39 HD2 0.03 0.28 0.06 -0.04 6.97 7.30 2d8yA1 HIS 39 HE1 0.03 0.03 -0.14 -0.04 7.75 7.63 2d8yA1 ILE 40 H 0.12 0.38 0.24 -0.55 8.25 8.44 2d8yA1 ILE 40 HA 0.03 0.08 0.28 -0.75 4.18 3.81 2d8yA1 ILE 40 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 2d8yA1 ILE 40 HG12 0.01 0.05 0.02 -0.04 1.49 1.52 2d8yA1 ILE 40 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 2d8yA1 ILE 40 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 2d8yA1 ILE 40 HD13 0.04 0.05 -0.08 -0.04 0.88 0.84 2d8yA1 SER 41 H 0.11 -0.19 -0.89 -0.55 8.46 6.94 2d8yA1 SER 41 HA 0.07 0.22 0.71 -0.75 4.49 4.73 2d8yA1 SER 41 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.91 2d8yA1 SER 41 HB3 0.03 -0.13 0.05 -0.04 3.93 3.84 2d8yA1 CYS 42 H 0.18 -0.12 0.05 -0.55 8.50 8.07 2d8yA1 CYS 42 HA 0.12 0.09 0.29 -0.75 4.58 4.33 2d8yA1 CYS 42 HB2 0.28 -0.17 0.20 -0.04 2.97 3.25 2d8yA1 CYS 42 HB3 0.21 0.03 0.03 -0.04 2.97 3.19 2d8yA1 PHE 43 H 0.30 0.58 -0.36 -0.55 8.34 8.32 2d8yA1 PHE 43 HA -0.08 -0.08 0.25 -0.75 4.62 3.95 2d8yA1 PHE 43 HB2 0.00 0.01 -0.18 -0.04 3.15 2.94 2d8yA1 PHE 43 HB3 -0.04 0.14 0.03 -0.04 3.06 3.14 2d8yA1 PHE 43 HD2 -0.34 0.07 -0.23 -0.04 7.28 6.73 2d8yA1 PHE 43 HE2 -0.66 0.06 -0.29 -0.04 7.38 6.45 2d8yA1 PHE 43 HZ -1.96 -0.05 -0.14 -0.04 7.32 5.13 2d8yA1 ARG 44 H -0.12 0.13 0.33 -0.55 8.46 8.25 2d8yA1 ARG 44 HA -0.15 0.23 0.74 -0.75 4.34 4.40 2d8yA1 ARG 44 HB2 -0.02 0.01 -0.09 -0.04 1.90 1.76 2d8yA1 ARG 44 HB3 -0.03 -0.26 -0.08 -0.04 1.80 1.38 2d8yA1 ARG 44 HG2 0.00 -0.10 -0.57 -0.04 1.67 0.96 2d8yA1 ARG 44 HG3 0.04 0.11 -1.09 -0.04 1.67 0.69 2d8yA1 ARG 44 HD2 0.01 0.00 -0.32 -0.04 3.22 2.87 2d8yA1 ARG 44 HD3 0.03 -0.03 -0.21 -0.04 3.22 2.96 2d8yA1 CYS 45 H -0.07 0.16 0.23 -0.55 8.50 8.28 2d8yA1 CYS 45 HA -0.18 0.17 0.45 -0.75 4.58 4.27 2d8yA1 CYS 45 HB2 -0.01 0.12 0.09 -0.04 2.97 3.12 2d8yA1 CYS 45 HB3 0.04 -0.17 0.28 -0.04 2.97 3.09 2d8yA1 SER 46 H -0.46 0.58 0.20 -0.55 8.46 8.23 2d8yA1 SER 46 HA -0.11 0.16 0.49 -0.75 4.49 4.27 2d8yA1 SER 46 HB2 -0.71 0.13 0.20 -0.04 3.95 3.53 2d8yA1 SER 46 HB3 -0.17 0.04 0.22 -0.04 3.93 3.98 2d8yA1 TYR 47 H 0.04 -0.28 -0.85 -0.55 8.29 6.64 2d8yA1 TYR 47 HA -0.05 0.32 0.93 -0.75 4.56 5.01 2d8yA1 TYR 47 HB2 0.05 0.02 -0.06 -0.04 3.06 3.02 2d8yA1 TYR 47 HB3 0.01 -0.17 0.08 -0.04 2.98 2.86 2d8yA1 TYR 47 HD2 -0.10 0.01 -0.27 -0.04 7.15 6.74 2d8yA1 TYR 47 HE2 -0.08 0.03 -0.04 -0.04 6.85 6.72 2d8yA1 CYS 48 H 0.27 -0.18 0.11 -0.55 8.50 8.14 2d8yA1 CYS 48 HA 0.22 0.30 0.84 -0.75 4.58 5.19 2d8yA1 CYS 48 HB2 0.11 0.08 -0.00 -0.04 2.97 3.11 2d8yA1 CYS 48 HB3 0.32 0.06 0.03 -0.04 2.97 3.33 2d8yA1 ASN 49 H 0.06 -0.12 0.13 -0.55 8.53 8.06 2d8yA1 ASN 49 HA -0.00 0.16 0.38 -0.75 4.76 4.55 2d8yA1 ASN 49 HB2 0.02 -0.01 -0.27 -0.04 2.88 2.58 2d8yA1 ASN 49 HB3 0.03 0.22 0.30 -0.04 2.79 3.30 2d8yA1 ASN 49 HD21 0.02 0.03 0.09 -0.04 7.03 7.13 2d8yA1 ASN 49 HD22 0.02 -0.03 0.00 -0.04 7.74 7.69 2d8yA1 ASN 50 H 0.00 -0.19 0.16 -0.55 8.53 7.95 2d8yA1 ASN 50 HA 0.01 0.28 0.92 -0.75 4.76 5.21 2d8yA1 ASN 50 HB2 -0.01 -0.17 0.04 -0.04 2.88 2.70 2d8yA1 ASN 50 HB3 -0.01 0.13 0.02 -0.04 2.79 2.88 2d8yA1 ASN 50 HD21 0.00 -0.14 -0.06 -0.04 7.03 6.79 2d8yA1 ASN 50 HD22 0.01 0.08 -0.07 -0.04 7.74 7.73 2d8yA1 LYS 51 H 0.00 0.11 0.16 -0.55 8.42 8.14 2d8yA1 LYS 51 HA 0.01 0.29 0.56 -0.75 4.32 4.43 2d8yA1 LYS 51 HB2 0.01 -0.08 0.19 -0.04 1.87 1.95 2d8yA1 LYS 51 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 2d8yA1 LYS 51 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 2d8yA1 LYS 51 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 2d8yA1 LYS 51 HD2 0.06 0.15 0.17 -0.04 1.69 2.04 2d8yA1 LYS 51 HD3 0.05 -0.01 0.14 -0.04 1.68 1.82 2d8yA1 LYS 51 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 2d8yA1 LYS 51 HE3 0.05 0.10 0.06 -0.04 2.99 3.16 2d8yA1 LEU 52 H 0.02 0.61 0.33 -0.55 8.37 8.78 2d8yA1 LEU 52 HA 0.01 0.14 0.85 -0.75 4.35 4.59 2d8yA1 LEU 52 HB2 -0.33 0.05 -0.15 -0.04 1.64 1.17 2d8yA1 LEU 52 HB3 -0.05 -0.17 0.02 -0.04 1.64 1.39 2d8yA1 LEU 52 HG -0.09 0.20 -0.55 -0.04 1.64 1.15 2d8yA1 LEU 52 HD13 -0.25 -0.05 -0.38 -0.04 0.93 0.21 2d8yA1 LEU 52 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.62 2d8yA1 SER 53 H 0.11 -0.00 0.20 -0.55 8.46 8.22 2d8yA1 SER 53 HA 0.22 0.34 0.89 -0.75 4.49 5.19 2d8yA1 SER 53 HB2 0.08 -0.04 0.04 -0.04 3.95 3.99 2d8yA1 SER 53 HB3 0.09 -0.05 0.12 -0.04 3.93 4.05 2d8yA1 LEU 54 H 0.10 0.24 0.10 -0.55 8.37 8.27 2d8yA1 LEU 54 HA 0.33 0.12 0.51 -0.75 4.35 4.55 2d8yA1 LEU 54 HB2 0.05 0.00 0.19 -0.04 1.64 1.84 2d8yA1 LEU 54 HB3 0.09 0.05 0.26 -0.04 1.64 2.00 2d8yA1 LEU 54 HG -0.15 -0.05 0.02 -0.04 1.64 1.42 2d8yA1 LEU 54 HD13 -0.05 -0.00 0.07 -0.04 0.93 0.90 2d8yA1 LEU 54 HD23 -0.23 0.03 0.05 -0.04 0.89 0.70 2d8yA1 GLY 55 H 0.27 0.19 -0.58 -0.55 8.43 7.77 2d8yA1 GLY 55 HA2 0.02 0.18 0.54 -0.51 4.01 4.24 2d8yA1 GLY 55 HA3 0.04 0.05 0.24 -0.51 4.01 3.83 2d8yA1 THR 56 H 0.10 -0.08 0.13 -0.55 8.28 7.87 2d8yA1 THR 56 HA -0.08 0.24 0.83 -0.75 4.39 4.64 2d8yA1 THR 56 HB -0.04 -0.00 0.18 -0.04 4.32 4.42 2d8yA1 THR 56 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 2d8yA1 TYR 57 H 0.19 0.02 0.09 -0.55 8.29 8.04 2d8yA1 TYR 57 HA -0.20 0.09 0.47 -0.75 4.56 4.17 2d8yA1 TYR 57 HB2 -0.54 -0.06 0.02 -0.04 3.06 2.44 2d8yA1 TYR 57 HB3 -0.18 0.12 0.09 -0.04 2.98 2.97 2d8yA1 TYR 57 HD2 0.04 -0.04 0.01 -0.04 7.15 7.13 2d8yA1 TYR 57 HE2 0.08 0.01 -0.10 -0.04 6.85 6.80 2d8yA1 ALA 58 H 0.07 -0.01 0.09 -0.55 8.40 8.00 2d8yA1 ALA 58 HA -0.49 0.04 0.44 -0.75 4.34 3.58 2d8yA1 ALA 58 HB3 -0.60 0.03 -0.14 -0.04 1.41 0.65 2d8yA1 SER 59 H 0.13 0.16 0.09 -0.55 8.46 8.29 2d8yA1 SER 59 HA 0.31 0.37 0.91 -0.75 4.49 5.32 2d8yA1 SER 59 HB2 0.24 -0.03 -0.19 -0.04 3.95 3.92 2d8yA1 SER 59 HB3 0.26 -0.05 -0.16 -0.04 3.93 3.94 2d8yA1 LEU 60 H 0.30 0.26 0.14 -0.55 8.37 8.52 2d8yA1 LEU 60 HA 0.14 0.26 0.95 -0.75 4.35 4.95 2d8yA1 LEU 60 HB2 0.35 0.06 -0.08 -0.04 1.64 1.93 2d8yA1 LEU 60 HB3 -0.03 -0.15 0.18 -0.04 1.64 1.59 2d8yA1 LEU 60 HG -1.10 0.01 -0.18 -0.04 1.64 0.33 2d8yA1 LEU 60 HD13 -0.37 0.02 0.01 -0.04 0.93 0.54 2d8yA1 LEU 60 HD23 -1.26 0.01 -0.03 -0.04 0.89 -0.43 2d8yA1 HIS 61 H 0.09 0.13 0.14 -0.55 8.41 8.22 2d8yA1 HIS 61 HA 0.08 0.29 0.88 -0.75 4.63 5.13 2d8yA1 HIS 61 HB2 0.09 -0.03 0.16 -0.04 3.26 3.44 2d8yA1 HIS 61 HB3 0.06 0.05 0.23 -0.04 3.20 3.50 2d8yA1 HIS 61 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 2d8yA1 HIS 61 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.63 2d8yA1 GLY 62 H 0.21 0.12 -0.43 -0.55 8.43 7.79 2d8yA1 GLY 62 HA2 0.20 0.07 0.28 -0.51 4.01 4.06 2d8yA1 GLY 62 HA3 0.18 0.25 0.83 -0.51 4.01 4.76 2d8yA1 ARG 63 H 0.24 0.01 -0.32 -0.55 8.46 7.84 2d8yA1 ARG 63 HA 0.13 0.17 0.67 -0.75 4.34 4.56 2d8yA1 ARG 63 HB2 0.36 -0.08 0.08 -0.04 1.90 2.22 2d8yA1 ARG 63 HB3 0.11 0.09 0.02 -0.04 1.80 1.98 2d8yA1 ARG 63 HG2 0.14 0.02 -0.05 -0.04 1.67 1.74 2d8yA1 ARG 63 HG3 0.17 0.03 0.02 -0.04 1.67 1.85 2d8yA1 ARG 63 HD2 -0.04 -0.01 0.09 -0.04 3.22 3.22 2d8yA1 ARG 63 HD3 0.04 0.01 0.08 -0.04 3.22 3.31 2d8yA1 ILE 64 H -0.05 0.16 0.21 -0.55 8.25 8.02 2d8yA1 ILE 64 HA 0.09 0.13 0.56 -0.75 4.18 4.20 2d8yA1 ILE 64 HB -0.25 0.26 0.15 -0.04 1.89 2.00 2d8yA1 ILE 64 HG12 -0.08 0.01 0.09 -0.04 1.49 1.47 2d8yA1 ILE 64 HG13 -0.45 -0.02 -0.00 -0.04 1.21 0.70 2d8yA1 ILE 64 HG23 -0.40 -0.05 -0.12 -0.04 0.93 0.32 2d8yA1 ILE 64 HD13 -0.26 0.02 -0.19 -0.04 0.88 0.40 2d8yA1 TYR 65 H 0.08 0.20 0.19 -0.55 8.29 8.20 2d8yA1 TYR 65 HA 0.03 -0.15 0.69 -0.75 4.56 4.38 2d8yA1 TYR 65 HB2 0.03 0.24 -0.02 -0.04 3.06 3.27 2d8yA1 TYR 65 HB3 -0.01 -0.08 -0.02 -0.04 2.98 2.83 2d8yA1 TYR 65 HD2 0.13 -0.02 -0.24 -0.04 7.15 6.98 2d8yA1 TYR 65 HE2 0.16 -0.03 -0.13 -0.04 6.85 6.81 2d8yA1 CYS 66 H 0.15 0.03 0.17 -0.55 8.50 8.30 2d8yA1 CYS 66 HA -0.05 0.27 0.68 -0.75 4.58 4.72 2d8yA1 CYS 66 HB2 -0.07 0.13 0.09 -0.04 2.97 3.08 2d8yA1 CYS 66 HB3 -0.03 -0.01 0.10 -0.04 2.97 2.98 2d8yA1 LYS 67 H -0.11 0.49 0.26 -0.55 8.42 8.50 2d8yA1 LYS 67 HA -0.19 0.06 0.30 -0.75 4.32 3.74 2d8yA1 LYS 67 HB2 -0.10 -0.03 0.22 -0.04 1.87 1.92 2d8yA1 LYS 67 HB3 -0.08 0.00 -0.01 -0.04 1.79 1.66 2d8yA1 LYS 67 HG2 -0.12 -0.01 0.09 -0.04 1.46 1.37 2d8yA1 LYS 67 HG3 -0.20 -0.03 0.07 -0.04 1.46 1.26 2d8yA1 LYS 67 HD2 -0.26 -0.01 0.06 -0.04 1.69 1.44 2d8yA1 LYS 67 HD3 -0.15 -0.11 0.26 -0.04 1.68 1.64 2d8yA1 LYS 67 HE2 -0.28 0.17 -0.04 -0.04 2.99 2.79 2d8yA1 LYS 67 HE3 -0.20 -0.06 0.09 -0.04 2.99 2.77 2d8yA1 PRO 68 HA -0.08 0.10 0.35 -0.51 4.44 4.29 2d8yA1 PRO 68 HB2 -0.33 -0.12 0.10 -0.04 2.28 1.89 2d8yA1 PRO 68 HB3 -0.18 0.10 0.06 -0.04 2.02 1.95 2d8yA1 PRO 68 HG2 -0.15 0.02 0.03 -0.04 2.03 1.89 2d8yA1 PRO 68 HG3 -0.10 0.10 0.05 -0.04 2.03 2.03 2d8yA1 PRO 68 HD2 -0.09 -0.13 -0.39 -0.04 3.68 3.03 2d8yA1 PRO 68 HD3 -0.08 0.15 0.08 -0.04 3.65 3.75 2d8yA1 HIS 69 H -0.17 0.06 -0.02 -0.55 8.41 7.74 2d8yA1 HIS 69 HA -0.20 0.11 0.40 -0.75 4.63 4.19 2d8yA1 HIS 69 HB2 -0.02 -0.15 0.19 -0.04 3.26 3.24 2d8yA1 HIS 69 HB3 -0.06 0.07 -0.04 -0.04 3.20 3.13 2d8yA1 HIS 69 HD2 -0.51 0.08 -0.03 -0.04 6.97 6.46 2d8yA1 HIS 69 HE1 -0.03 0.04 -0.12 -0.04 7.75 7.59 2d8yA1 PHE 70 H 0.07 0.65 -0.18 -0.55 8.34 8.33 2d8yA1 PHE 70 HA -0.98 -0.00 0.26 -0.75 4.62 3.14 2d8yA1 PHE 70 HB2 -0.37 -0.03 -0.23 -0.04 3.15 2.47 2d8yA1 PHE 70 HB3 -0.27 0.07 -0.24 -0.04 3.06 2.58 2d8yA1 PHE 70 HD2 -0.36 0.07 -0.23 -0.04 7.28 6.71 2d8yA1 PHE 70 HE2 0.15 0.02 -0.13 -0.04 7.38 7.39 2d8yA1 PHE 70 HZ 0.16 0.01 -0.06 -0.04 7.32 7.39 2d8yA1 ASN 71 H 0.11 0.74 -0.19 -0.55 8.53 8.65 2d8yA1 ASN 71 HA -0.07 -0.12 0.59 -0.75 4.76 4.40 2d8yA1 ASN 71 HB2 0.04 0.14 0.13 -0.04 2.88 3.15 2d8yA1 ASN 71 HB3 0.05 -0.03 0.01 -0.04 2.79 2.77 2d8yA1 ASN 71 HD21 0.05 0.28 -0.01 -0.04 7.03 7.32 2d8yA1 ASN 71 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 2d8yA1 GLN 72 H -0.05 0.58 -0.01 -0.55 8.47 8.44 2d8yA1 GLN 72 HA -0.03 -0.01 0.34 -0.75 4.36 3.91 2d8yA1 GLN 72 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.08 2d8yA1 GLN 72 HB3 -0.02 -0.06 0.21 -0.04 2.02 2.12 2d8yA1 GLN 72 HG2 -0.01 0.01 -0.22 -0.04 2.40 2.14 2d8yA1 GLN 72 HG3 -0.01 0.01 0.07 -0.04 2.39 2.42 2d8yA1 GLN 72 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2d8yA1 GLN 72 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2d8yA1 LEU 73 H -0.12 0.24 -0.64 -0.55 8.37 7.30 2d8yA1 LEU 73 HA -0.00 0.15 0.87 -0.75 4.35 4.61 2d8yA1 LEU 73 HB2 0.00 -0.04 0.04 -0.04 1.64 1.61 2d8yA1 LEU 73 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 2d8yA1 LEU 73 HG -0.06 0.12 -0.10 -0.04 1.64 1.56 2d8yA1 LEU 73 HD13 -0.04 -0.07 -0.13 -0.04 0.93 0.64 2d8yA1 LEU 73 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2d8yA1 PHE 74 H -0.09 0.51 0.15 -0.55 8.34 8.37 2d8yA1 PHE 74 HA -0.28 -0.04 0.44 -0.75 4.62 3.99 2d8yA1 PHE 74 HB2 -0.82 -0.03 0.27 -0.04 3.15 2.53 2d8yA1 PHE 74 HB3 -0.51 -0.09 0.04 -0.04 3.06 2.46 2d8yA1 PHE 74 HD2 -0.92 -0.07 -0.05 -0.04 7.28 6.20 2d8yA1 PHE 74 HE2 -0.24 -0.02 -0.13 -0.04 7.38 6.95 2d8yA1 PHE 74 HZ -0.25 -0.10 -0.08 -0.04 7.32 6.84 2d8yA1 LYS 75 H -0.04 -0.02 0.17 -0.55 8.42 7.98 2d8yA1 LYS 75 HA 0.01 -0.08 0.35 -0.75 4.32 3.84 2d8yA1 LYS 75 HB2 0.04 -0.12 0.15 -0.04 1.87 1.90 2d8yA1 LYS 75 HB3 0.00 0.31 0.09 -0.04 1.79 2.15 2d8yA1 LYS 75 HG2 0.00 0.07 -0.22 -0.04 1.46 1.28 2d8yA1 LYS 75 HG3 0.02 -0.05 0.10 -0.04 1.46 1.48 2d8yA1 LYS 75 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 2d8yA1 LYS 75 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 2d8yA1 LYS 75 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2d8yA1 LYS 75 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 2d8yA1 SER 76 H -0.00 0.14 0.24 -0.55 8.46 8.28 2d8yA1 SER 76 HA -0.02 0.06 0.37 -0.75 4.49 4.14 2d8yA1 SER 76 HB2 -0.06 -0.11 0.20 -0.04 3.95 3.94 2d8yA1 SER 76 HB3 -0.05 0.46 -0.14 -0.04 3.93 4.16 2d8yA1 LYS 77 H -0.04 0.24 0.13 -0.55 8.42 8.20 2d8yA1 LYS 77 HA 0.01 0.16 0.79 -0.75 4.32 4.52 2d8yA1 LYS 77 HB2 -0.01 0.09 -0.01 -0.04 1.87 1.90 2d8yA1 LYS 77 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 2d8yA1 LYS 77 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 2d8yA1 LYS 77 HG3 -0.00 0.16 -0.62 -0.04 1.46 0.95 2d8yA1 LYS 77 HD2 -0.01 -0.07 -0.17 -0.04 1.69 1.39 2d8yA1 LYS 77 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.61 2d8yA1 LYS 77 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2d8yA1 LYS 77 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.91 2d8yA1 GLY 78 H 0.03 0.09 0.13 -0.55 8.43 8.13 2d8yA1 GLY 78 HA2 0.13 -0.02 0.36 -0.51 4.01 3.97 2d8yA1 GLY 78 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 2d8yA1 ASN 79 H 0.01 0.10 0.12 -0.55 8.53 8.21 2d8yA1 ASN 79 HA -0.01 -0.02 0.51 -0.75 4.76 4.48 2d8yA1 ASN 79 HB2 -0.07 0.18 0.00 -0.04 2.88 2.95 2d8yA1 ASN 79 HB3 -0.21 0.06 0.07 -0.04 2.79 2.67 2d8yA1 ASN 79 HD21 -0.17 0.03 -0.01 -0.04 7.03 6.83 2d8yA1 ASN 79 HD22 -0.08 -0.04 -0.07 -0.04 7.74 7.51 2d8yA1 TYR 80 H 0.10 0.26 0.20 -0.55 8.29 8.29 2d8yA1 TYR 80 HA 0.05 0.13 0.69 -0.75 4.56 4.67 2d8yA1 TYR 80 HB2 0.02 -0.04 -0.03 -0.04 3.06 2.97 2d8yA1 TYR 80 HB3 0.05 0.05 0.12 -0.04 2.98 3.16 2d8yA1 TYR 80 HD2 0.01 -0.10 -0.08 -0.04 7.15 6.95 2d8yA1 TYR 80 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.72 2d8yA1 ASP 81 H 0.24 0.14 0.21 -0.55 8.40 8.43 2d8yA1 ASP 81 HA 0.08 0.25 0.94 -0.75 4.63 5.16 2d8yA1 ASP 81 HB2 0.08 0.00 0.11 -0.04 2.71 2.86 2d8yA1 ASP 81 HB3 0.05 -0.03 0.09 -0.04 2.70 2.77 2d8yA1 GLU 82 H 0.05 0.18 0.10 -0.55 8.60 8.38 2d8yA1 GLU 82 HA 0.08 0.20 0.69 -0.75 4.29 4.51 2d8yA1 GLU 82 HB2 0.03 -0.02 0.16 -0.04 2.09 2.23 2d8yA1 GLU 82 HB3 0.04 0.07 0.20 -0.04 1.99 2.26 2d8yA1 GLU 82 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2d8yA1 GLU 82 HG3 0.04 0.05 -0.05 -0.04 2.34 2.34 2d8yA1 GLY 83 H 0.09 0.08 -0.64 -0.55 8.43 7.43 2d8yA1 GLY 83 HA2 -0.03 0.15 0.61 -0.51 4.01 4.23 2d8yA1 GLY 83 HA3 -0.10 -0.05 0.27 -0.51 4.01 3.62 2d8yA1 PHE 84 H 0.04 -0.02 0.07 -0.55 8.34 7.88 2d8yA1 PHE 84 HA 0.01 0.02 0.35 -0.75 4.62 4.24 2d8yA1 PHE 84 HB2 0.01 0.01 0.05 -0.04 3.15 3.17 2d8yA1 PHE 84 HB3 -0.00 0.01 0.02 -0.04 3.06 3.05 2d8yA1 PHE 84 HD2 0.03 0.01 0.08 -0.04 7.28 7.35 2d8yA1 PHE 84 HE2 0.05 0.00 0.04 -0.04 7.38 7.44 2d8yA1 PHE 84 HZ 0.04 0.02 0.03 -0.04 7.32 7.37 2d8yA1 GLY 85 H 0.14 0.13 0.18 -0.55 8.43 8.33 2d8yA1 GLY 85 HA2 0.07 -0.02 0.39 -0.51 4.01 3.93 2d8yA1 GLY 85 HA3 0.05 0.18 0.41 -0.51 4.01 4.14 2d8yA1 SER 86 H 0.03 0.22 0.19 -0.55 8.46 8.35 2d8yA1 SER 86 HA 0.02 0.20 0.90 -0.75 4.49 4.86 2d8yA1 SER 86 HB2 0.03 0.03 -0.06 -0.04 3.95 3.90 2d8yA1 SER 86 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 2d8yA1 GLY 87 H 0.01 0.24 0.18 -0.55 8.43 8.32 2d8yA1 GLY 87 HA2 0.01 0.11 0.66 -0.51 4.01 4.28 2d8yA1 GLY 87 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 2d8yA1 PRO 88 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2d8yA1 PRO 88 HB2 0.00 0.00 -0.02 -0.04 2.28 2.23 2d8yA1 PRO 88 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2d8yA1 PRO 88 HG2 0.00 0.03 0.02 -0.04 2.03 2.05 2d8yA1 PRO 88 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2d8yA1 PRO 88 HD2 0.00 0.12 0.23 -0.04 3.68 4.00 2d8yA1 PRO 88 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2d8yA1 SER 89 H 0.00 0.17 0.11 -0.55 8.46 8.20 2d8yA1 SER 89 HA 0.00 0.03 0.54 -0.75 4.49 4.31 2d8yA1 SER 89 HB2 0.00 0.03 0.03 -0.04 3.95 3.96 2d8yA1 SER 89 HB3 0.00 0.17 -0.22 -0.04 3.93 3.84 2d8yA1 SER 90 H 0.00 0.12 0.10 -0.55 8.46 8.14 2d8yA1 SER 90 HA 0.00 -0.04 0.40 -0.75 4.49 4.11 2d8yA1 SER 90 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2d8yA1 SER 90 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 2d8yA1 GLY 91 H 0.00 0.04 0.14 -0.55 8.43 8.06 2d8yA1 GLY 91 HA2 0.00 0.26 0.75 -0.51 4.01 4.50 2d8yA1 GLY 91 HA3 0.00 0.07 0.19 -0.51 4.01 3.76