============================================================================= 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 -13.954 -14.140 -7.151 -99.200 -91.000 TYR 26 0.840 -18.152 3.843 -12.875 -99.200 -91.000 PHE 38 1.000 -2.838 -1.236 -7.883 -99.200 -91.000 HIS 39 0.900 -10.509 3.441 -7.855 -99.200 -91.000 PHE 43 1.000 0.148 3.039 -9.116 -99.200 -91.000 TYR 47 0.840 7.766 3.393 5.546 -99.200 -91.000 TYR 57 0.840 4.098 1.247 -10.908 -99.200 -91.000 HIS 61 0.900 6.993 -10.416 -1.813 -99.200 -91.000 TYR 65 0.840 5.969 -0.893 0.032 -99.200 -91.000 HIS 69 0.900 9.023 5.156 2.630 -99.200 -91.000 PHE 70 1.000 12.149 -1.011 -5.355 -99.200 -91.000 PHE 74 1.000 10.795 -3.044 -2.597 -99.200 -91.000 TYR 80 0.840 23.198 -4.270 5.787 -99.200 -91.000 PHE 84 1.000 18.355 -12.484 4.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8yA18 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 2d8yA18 GLY 1 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68 2d8yA18 SER 2 H 0.00 0.16 0.04 -0.55 8.46 8.11 2d8yA18 SER 2 HA 0.00 0.16 0.84 -0.75 4.49 4.74 2d8yA18 SER 2 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 2d8yA18 SER 2 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 2d8yA18 SER 3 H 0.00 0.29 0.12 -0.55 8.46 8.33 2d8yA18 SER 3 HA 0.00 0.17 0.93 -0.75 4.49 4.84 2d8yA18 SER 3 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.87 2d8yA18 SER 3 HB3 0.00 0.01 -0.11 -0.04 3.93 3.78 2d8yA18 GLY 4 H 0.00 0.20 0.09 -0.55 8.43 8.18 2d8yA18 GLY 4 HA2 0.00 0.01 0.47 -0.51 4.01 3.98 2d8yA18 GLY 4 HA3 0.00 0.09 0.31 -0.51 4.01 3.91 2d8yA18 SER 5 H 0.01 0.14 0.15 -0.55 8.46 8.21 2d8yA18 SER 5 HA 0.01 0.16 0.83 -0.75 4.49 4.73 2d8yA18 SER 5 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 2d8yA18 SER 5 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2d8yA18 SER 6 H 0.01 0.24 0.20 -0.55 8.46 8.36 2d8yA18 SER 6 HA 0.01 0.11 0.64 -0.75 4.49 4.50 2d8yA18 SER 6 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2d8yA18 SER 6 HB3 0.01 0.10 -0.28 -0.04 3.93 3.72 2d8yA18 GLY 7 H 0.02 0.19 0.06 -0.55 8.43 8.15 2d8yA18 GLY 7 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 2d8yA18 GLY 7 HA3 0.02 0.15 0.56 -0.51 4.01 4.22 2d8yA18 MET 8 H 0.04 0.18 0.03 -0.55 8.47 8.18 2d8yA18 MET 8 HA 0.05 0.24 0.91 -0.75 4.52 4.97 2d8yA18 MET 8 HB2 0.06 -0.02 0.13 -0.04 2.15 2.27 2d8yA18 MET 8 HB3 0.09 0.01 0.11 -0.04 2.03 2.20 2d8yA18 MET 8 HG2 0.03 -0.04 -0.21 -0.04 2.63 2.37 2d8yA18 MET 8 HG3 0.02 0.01 -0.02 -0.04 2.56 2.53 2d8yA18 MET 8 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.03 2d8yA18 LYS 9 H 0.04 0.24 -0.12 -0.55 8.42 8.02 2d8yA18 LYS 9 HA -0.01 0.10 0.70 -0.75 4.32 4.36 2d8yA18 LYS 9 HB2 -0.01 0.03 0.13 -0.04 1.87 1.97 2d8yA18 LYS 9 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.71 2d8yA18 LYS 9 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.39 2d8yA18 LYS 9 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2d8yA18 LYS 9 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2d8yA18 LYS 9 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2d8yA18 LYS 9 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.88 2d8yA18 LYS 9 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2d8yA18 PHE 10 H 0.03 0.21 0.17 -0.55 8.34 8.21 2d8yA18 PHE 10 HA -0.03 0.13 0.65 -0.75 4.62 4.62 2d8yA18 PHE 10 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 2d8yA18 PHE 10 HB3 -0.02 0.02 -0.04 -0.04 3.06 2.98 2d8yA18 PHE 10 HD2 -0.01 0.13 -0.14 -0.04 7.28 7.22 2d8yA18 PHE 10 HE2 -0.01 0.04 -0.00 -0.04 7.38 7.37 2d8yA18 PHE 10 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2d8yA18 GLN 11 H 0.10 0.11 0.01 -0.55 8.47 8.15 2d8yA18 GLN 11 HA -0.08 -0.01 0.26 -0.75 4.36 3.78 2d8yA18 GLN 11 HB2 -0.01 0.05 0.03 -0.04 2.15 2.17 2d8yA18 GLN 11 HB3 -0.01 -0.11 -0.17 -0.04 2.02 1.69 2d8yA18 GLN 11 HG2 0.02 -0.13 0.15 -0.04 2.40 2.40 2d8yA18 GLN 11 HG3 0.11 -0.16 0.10 -0.04 2.39 2.39 2d8yA18 GLN 11 HE21 0.09 -0.09 0.02 -0.04 6.97 6.94 2d8yA18 GLN 11 HE22 0.06 -0.01 0.04 -0.04 7.69 7.75 2d8yA18 ALA 12 H -0.33 0.39 0.45 -0.55 8.40 8.36 2d8yA18 ALA 12 HA -0.20 -0.03 0.31 -0.75 4.34 3.67 2d8yA18 ALA 12 HB3 -0.24 -0.02 0.12 -0.04 1.41 1.22 2d8yA18 PRO 13 HA -0.02 0.08 0.37 -0.51 4.44 4.36 2d8yA18 PRO 13 HB2 -0.03 -0.07 0.04 -0.04 2.28 2.18 2d8yA18 PRO 13 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 2d8yA18 PRO 13 HG2 -0.05 0.02 -0.20 -0.04 2.03 1.76 2d8yA18 PRO 13 HG3 -0.05 0.03 -0.03 -0.04 2.03 1.94 2d8yA18 PRO 13 HD2 -0.10 -0.02 -0.11 -0.04 3.68 3.41 2d8yA18 PRO 13 HD3 -0.10 0.10 0.09 -0.04 3.65 3.70 2d8yA18 ALA 14 H -0.02 0.09 0.05 -0.55 8.40 7.97 2d8yA18 ALA 14 HA -0.00 0.23 0.69 -0.75 4.34 4.51 2d8yA18 ALA 14 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 2d8yA18 ARG 15 H -0.01 0.60 -0.17 -0.55 8.46 8.32 2d8yA18 ARG 15 HA -0.04 0.11 0.66 -0.75 4.34 4.31 2d8yA18 ARG 15 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.85 2d8yA18 ARG 15 HB3 -0.04 -0.05 -0.36 -0.04 1.80 1.30 2d8yA18 ARG 15 HG2 -0.03 -0.02 -0.24 -0.04 1.67 1.33 2d8yA18 ARG 15 HG3 -0.04 0.27 -0.22 -0.04 1.67 1.64 2d8yA18 ARG 15 HD2 -0.04 -0.04 -0.15 -0.04 3.22 2.95 2d8yA18 ARG 15 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.01 2d8yA18 GLU 16 H -0.05 0.12 0.12 -0.55 8.60 8.25 2d8yA18 GLU 16 HA -0.03 0.23 0.79 -0.75 4.29 4.52 2d8yA18 GLU 16 HB2 -0.04 0.09 0.05 -0.04 2.09 2.14 2d8yA18 GLU 16 HB3 -0.06 -0.09 0.12 -0.04 1.99 1.92 2d8yA18 GLU 16 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 2d8yA18 GLU 16 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.20 2d8yA18 THR 17 H -0.07 0.26 0.19 -0.55 8.28 8.11 2d8yA18 THR 17 HA -0.06 -0.07 0.45 -0.75 4.39 3.95 2d8yA18 THR 17 HB -0.05 0.04 -0.20 -0.04 4.32 4.07 2d8yA18 THR 17 HG23 -0.03 -0.02 -0.32 -0.04 1.22 0.80 2d8yA18 CYS 18 H -0.14 0.35 0.09 -0.55 8.50 8.26 2d8yA18 CYS 18 HA -0.34 0.31 0.64 -0.75 4.58 4.43 2d8yA18 CYS 18 HB2 -0.68 0.20 0.16 -0.04 2.97 2.61 2d8yA18 CYS 18 HB3 -0.15 -0.30 0.30 -0.04 2.97 2.78 2d8yA18 VAL 19 H -0.49 0.54 0.33 -0.55 8.24 8.07 2d8yA18 VAL 19 HA -0.14 0.16 0.49 -0.75 4.13 3.88 2d8yA18 VAL 19 HB -0.16 0.06 0.19 -0.04 2.12 2.18 2d8yA18 VAL 19 HG13 -0.21 0.00 0.05 -0.04 0.97 0.77 2d8yA18 VAL 19 HG23 -0.99 -0.00 -0.04 -0.04 0.95 -0.12 2d8yA18 GLU 20 H -0.14 -0.23 -0.77 -0.55 8.60 6.91 2d8yA18 GLU 20 HA 0.05 0.33 0.94 -0.75 4.29 4.86 2d8yA18 GLU 20 HB2 0.08 -0.22 0.12 -0.04 2.09 2.03 2d8yA18 GLU 20 HB3 0.11 0.12 -0.01 -0.04 1.99 2.17 2d8yA18 GLU 20 HG2 0.31 0.17 -0.14 -0.04 2.34 2.63 2d8yA18 GLU 20 HG3 0.32 -0.12 -0.12 -0.04 2.34 2.39 2d8yA18 CYS 21 H 0.01 -0.12 0.11 -0.55 8.50 7.96 2d8yA18 CYS 21 HA 0.04 0.29 0.79 -0.75 4.58 4.94 2d8yA18 CYS 21 HB2 0.06 0.09 0.06 -0.04 2.97 3.14 2d8yA18 CYS 21 HB3 0.09 0.02 0.03 -0.04 2.97 3.06 2d8yA18 GLN 22 H -0.03 -0.05 -0.01 -0.55 8.47 7.84 2d8yA18 GLN 22 HA -0.04 0.22 0.35 -0.75 4.36 4.14 2d8yA18 GLN 22 HB2 0.01 0.24 0.24 -0.04 2.15 2.59 2d8yA18 GLN 22 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.12 2d8yA18 GLN 22 HG2 0.00 -0.06 -0.65 -0.04 2.40 1.65 2d8yA18 GLN 22 HG3 0.01 0.02 -0.14 -0.04 2.39 2.23 2d8yA18 GLN 22 HE21 -0.01 0.05 -0.38 -0.04 6.97 6.59 2d8yA18 GLN 22 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 2d8yA18 LYS 23 H -0.02 -0.06 0.10 -0.55 8.42 7.89 2d8yA18 LYS 23 HA 0.04 0.27 0.92 -0.75 4.32 4.79 2d8yA18 LYS 23 HB2 0.18 -0.14 -0.04 -0.04 1.87 1.82 2d8yA18 LYS 23 HB3 0.15 0.07 -0.12 -0.04 1.79 1.85 2d8yA18 LYS 23 HG2 0.07 -0.02 -0.08 -0.04 1.46 1.39 2d8yA18 LYS 23 HG3 0.05 0.06 -0.01 -0.04 1.46 1.52 2d8yA18 LYS 23 HD2 0.03 0.32 -0.56 -0.04 1.69 1.45 2d8yA18 LYS 23 HD3 0.06 -0.31 -0.63 -0.04 1.68 0.76 2d8yA18 LYS 23 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2d8yA18 LYS 23 HE3 0.03 0.15 -0.01 -0.04 2.99 3.12 2d8yA18 THR 24 H 0.05 0.22 0.09 -0.55 8.28 8.08 2d8yA18 THR 24 HA 0.01 0.17 0.42 -0.75 4.39 4.23 2d8yA18 THR 24 HB 0.11 -0.04 0.12 -0.04 4.32 4.47 2d8yA18 THR 24 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.05 2d8yA18 VAL 25 H -0.01 0.03 0.03 -0.55 8.24 7.73 2d8yA18 VAL 25 HA 0.33 0.02 0.45 -0.75 4.13 4.17 2d8yA18 VAL 25 HB -0.05 -0.05 -0.09 -0.04 2.12 1.89 2d8yA18 VAL 25 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 2d8yA18 VAL 25 HG23 -0.39 0.05 -0.25 -0.04 0.95 0.31 2d8yA18 TYR 26 H 0.37 0.07 0.14 -0.55 8.29 8.32 2d8yA18 TYR 26 HA 0.02 0.26 0.59 -0.75 4.56 4.67 2d8yA18 TYR 26 HB2 0.03 -0.04 0.15 -0.04 3.06 3.16 2d8yA18 TYR 26 HB3 0.02 -0.07 0.09 -0.04 2.98 2.98 2d8yA18 TYR 26 HD2 0.02 0.05 -0.02 -0.04 7.15 7.16 2d8yA18 TYR 26 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 2d8yA18 PRO 27 HA 0.03 0.12 0.39 -0.51 4.44 4.46 2d8yA18 PRO 27 HB2 0.02 0.06 0.11 -0.04 2.28 2.43 2d8yA18 PRO 27 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 2d8yA18 PRO 27 HG2 0.07 0.04 -0.00 -0.04 2.03 2.10 2d8yA18 PRO 27 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 2d8yA18 PRO 27 HD2 0.11 0.08 0.20 -0.04 3.68 4.02 2d8yA18 PRO 27 HD3 -0.15 0.21 0.19 -0.04 3.65 3.85 2d8yA18 MET 28 H 0.15 -0.11 -0.86 -0.55 8.47 7.10 2d8yA18 MET 28 HA 0.04 0.28 0.89 -0.75 4.52 4.98 2d8yA18 MET 28 HB2 0.06 -0.05 0.00 -0.04 2.15 2.12 2d8yA18 MET 28 HB3 0.03 0.05 0.03 -0.04 2.03 2.10 2d8yA18 MET 28 HG2 0.05 0.04 -0.03 -0.04 2.63 2.65 2d8yA18 MET 28 HG3 0.06 0.09 -0.18 -0.04 2.56 2.49 2d8yA18 MET 28 HE3 0.11 0.03 -0.03 -0.04 2.10 2.17 2d8yA18 GLU 29 H 0.12 0.04 -0.06 -0.55 8.60 8.15 2d8yA18 GLU 29 HA 0.05 0.27 0.86 -0.75 4.29 4.71 2d8yA18 GLU 29 HB2 0.08 -0.14 0.26 -0.04 2.09 2.24 2d8yA18 GLU 29 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 2d8yA18 GLU 29 HG2 0.12 -0.08 0.10 -0.04 2.34 2.44 2d8yA18 GLU 29 HG3 0.26 -0.04 0.02 -0.04 2.34 2.54 2d8yA18 ARG 30 H 0.06 0.14 -0.39 -0.55 8.46 7.72 2d8yA18 ARG 30 HA 0.04 0.03 0.61 -0.75 4.34 4.27 2d8yA18 ARG 30 HB2 0.03 0.18 -0.10 -0.04 1.90 1.97 2d8yA18 ARG 30 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 2d8yA18 ARG 30 HG2 -0.02 -0.04 -0.36 -0.04 1.67 1.21 2d8yA18 ARG 30 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 2d8yA18 ARG 30 HD2 -0.01 0.02 -0.10 -0.04 3.22 3.09 2d8yA18 ARG 30 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 2d8yA18 LEU 31 H 0.00 0.59 0.31 -0.55 8.37 8.73 2d8yA18 LEU 31 HA -0.06 0.17 0.93 -0.75 4.35 4.63 2d8yA18 LEU 31 HB2 -0.06 -0.02 -0.08 -0.04 1.64 1.44 2d8yA18 LEU 31 HB3 -0.10 0.09 -0.00 -0.04 1.64 1.58 2d8yA18 LEU 31 HG -0.24 0.07 -0.11 -0.04 1.64 1.32 2d8yA18 LEU 31 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.66 2d8yA18 LEU 31 HD23 -0.91 -0.04 -0.44 -0.04 0.89 -0.53 2d8yA18 LEU 32 H -0.07 0.21 0.08 -0.55 8.37 8.04 2d8yA18 LEU 32 HA -0.02 0.15 0.47 -0.75 4.35 4.20 2d8yA18 LEU 32 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 2d8yA18 LEU 32 HB3 -0.03 -0.00 0.06 -0.04 1.64 1.62 2d8yA18 LEU 32 HG -0.00 0.05 -0.06 -0.04 1.64 1.58 2d8yA18 LEU 32 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 2d8yA18 LEU 32 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.66 2d8yA18 ALA 33 H 0.07 0.73 0.28 -0.55 8.40 8.93 2d8yA18 ALA 33 HA -0.22 0.07 0.71 -0.75 4.34 4.15 2d8yA18 ALA 33 HB3 -0.77 0.01 -0.14 -0.04 1.41 0.46 2d8yA18 ASN 34 H 0.09 0.18 0.05 -0.55 8.53 8.30 2d8yA18 ASN 34 HA 0.14 0.07 0.27 -0.75 4.76 4.48 2d8yA18 ASN 34 HB2 0.18 0.18 -0.32 -0.04 2.88 2.88 2d8yA18 ASN 34 HB3 0.17 0.08 0.14 -0.04 2.79 3.14 2d8yA18 ASN 34 HD21 0.22 -0.00 -0.05 -0.04 7.03 7.16 2d8yA18 ASN 34 HD22 0.17 0.06 -0.01 -0.04 7.74 7.92 2d8yA18 GLN 35 H 0.07 0.00 -0.19 -0.55 8.47 7.81 2d8yA18 GLN 35 HA 0.04 -0.02 0.20 -0.75 4.36 3.83 2d8yA18 GLN 35 HB2 0.06 0.28 0.03 -0.04 2.15 2.49 2d8yA18 GLN 35 HB3 0.04 -0.00 0.17 -0.04 2.02 2.18 2d8yA18 GLN 35 HG2 0.04 -0.04 -0.05 -0.04 2.40 2.31 2d8yA18 GLN 35 HG3 0.06 -0.02 -0.31 -0.04 2.39 2.08 2d8yA18 GLN 35 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2d8yA18 GLN 35 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2d8yA18 GLN 36 H 0.10 -0.03 -0.40 -0.55 8.47 7.60 2d8yA18 GLN 36 HA -0.01 0.13 0.64 -0.75 4.36 4.36 2d8yA18 GLN 36 HB2 0.30 0.19 -0.15 -0.04 2.15 2.45 2d8yA18 GLN 36 HB3 -0.17 -0.05 -0.06 -0.04 2.02 1.71 2d8yA18 GLN 36 HG2 0.00 0.00 0.13 -0.04 2.40 2.50 2d8yA18 GLN 36 HG3 0.09 0.17 -0.29 -0.04 2.39 2.31 2d8yA18 GLN 36 HE21 0.22 0.04 -0.08 -0.04 6.97 7.11 2d8yA18 GLN 36 HE22 0.13 -0.00 -0.03 -0.04 7.69 7.74 2d8yA18 VAL 37 H -0.13 0.21 0.14 -0.55 8.24 7.90 2d8yA18 VAL 37 HA -0.06 0.06 0.50 -0.75 4.13 3.87 2d8yA18 VAL 37 HB -0.17 0.27 0.23 -0.04 2.12 2.40 2d8yA18 VAL 37 HG13 -0.12 -0.04 -0.23 -0.04 0.97 0.54 2d8yA18 VAL 37 HG23 -0.06 -0.02 -0.00 -0.04 0.95 0.83 2d8yA18 PHE 38 H 0.00 0.52 0.27 -0.55 8.34 8.58 2d8yA18 PHE 38 HA -0.09 0.01 0.96 -0.75 4.62 4.74 2d8yA18 PHE 38 HB2 -0.34 0.25 0.03 -0.04 3.15 3.06 2d8yA18 PHE 38 HB3 -0.07 -0.05 -0.09 -0.04 3.06 2.81 2d8yA18 PHE 38 HD2 0.02 0.02 -0.13 -0.04 7.28 7.15 2d8yA18 PHE 38 HE2 0.06 0.13 -0.13 -0.04 7.38 7.40 2d8yA18 PHE 38 HZ 0.08 0.04 -0.15 -0.04 7.32 7.24 2d8yA18 HIS 39 H 0.20 0.09 0.17 -0.55 8.41 8.31 2d8yA18 HIS 39 HA 0.04 0.39 0.87 -0.75 4.63 5.17 2d8yA18 HIS 39 HB2 0.09 -0.03 0.27 -0.04 3.26 3.54 2d8yA18 HIS 39 HB3 0.06 -0.13 0.13 -0.04 3.20 3.22 2d8yA18 HIS 39 HD2 0.03 0.31 0.09 -0.04 6.97 7.36 2d8yA18 HIS 39 HE1 0.02 0.06 -0.08 -0.04 7.75 7.71 2d8yA18 ILE 40 H 0.13 0.38 0.23 -0.55 8.25 8.44 2d8yA18 ILE 40 HA 0.04 0.07 0.29 -0.75 4.18 3.83 2d8yA18 ILE 40 HB 0.04 -0.05 0.09 -0.04 1.89 1.93 2d8yA18 ILE 40 HG12 0.01 0.05 0.02 -0.04 1.49 1.54 2d8yA18 ILE 40 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 2d8yA18 ILE 40 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 2d8yA18 ILE 40 HD13 0.04 0.04 -0.08 -0.04 0.88 0.84 2d8yA18 SER 41 H 0.11 -0.19 -0.87 -0.55 8.46 6.96 2d8yA18 SER 41 HA 0.07 0.22 0.70 -0.75 4.49 4.73 2d8yA18 SER 41 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.91 2d8yA18 SER 41 HB3 0.03 -0.13 0.05 -0.04 3.93 3.85 2d8yA18 CYS 42 H 0.19 -0.11 0.05 -0.55 8.50 8.08 2d8yA18 CYS 42 HA 0.12 0.10 0.30 -0.75 4.58 4.35 2d8yA18 CYS 42 HB2 0.28 -0.18 0.21 -0.04 2.97 3.25 2d8yA18 CYS 42 HB3 0.21 0.03 0.04 -0.04 2.97 3.21 2d8yA18 PHE 43 H 0.31 0.59 -0.36 -0.55 8.34 8.33 2d8yA18 PHE 43 HA -0.07 -0.08 0.23 -0.75 4.62 3.94 2d8yA18 PHE 43 HB2 0.00 0.01 -0.19 -0.04 3.15 2.94 2d8yA18 PHE 43 HB3 -0.03 0.13 0.02 -0.04 3.06 3.13 2d8yA18 PHE 43 HD2 -0.37 0.05 -0.23 -0.04 7.28 6.70 2d8yA18 PHE 43 HE2 -0.74 -0.04 -0.26 -0.04 7.38 6.30 2d8yA18 PHE 43 HZ -2.33 -0.04 -0.16 -0.04 7.32 4.74 2d8yA18 ARG 44 H -0.09 0.21 0.38 -0.55 8.46 8.41 2d8yA18 ARG 44 HA -0.13 0.15 0.66 -0.75 4.34 4.27 2d8yA18 ARG 44 HB2 -0.01 0.02 -0.13 -0.04 1.90 1.74 2d8yA18 ARG 44 HB3 -0.01 -0.15 -0.32 -0.04 1.80 1.28 2d8yA18 ARG 44 HG2 0.02 -0.05 -0.38 -0.04 1.67 1.22 2d8yA18 ARG 44 HG3 0.05 0.11 -0.95 -0.04 1.67 0.84 2d8yA18 ARG 44 HD2 0.04 -0.07 -0.16 -0.04 3.22 2.99 2d8yA18 ARG 44 HD3 0.02 0.06 -0.30 -0.04 3.22 2.97 2d8yA18 CYS 45 H -0.05 0.31 0.14 -0.55 8.50 8.35 2d8yA18 CYS 45 HA -0.15 0.14 0.16 -0.75 4.58 3.98 2d8yA18 CYS 45 HB2 0.04 0.08 0.12 -0.04 2.97 3.17 2d8yA18 CYS 45 HB3 0.08 -0.18 0.27 -0.04 2.97 3.11 2d8yA18 SER 46 H -0.50 0.72 0.33 -0.55 8.46 8.46 2d8yA18 SER 46 HA -0.10 0.17 0.56 -0.75 4.49 4.36 2d8yA18 SER 46 HB2 -0.39 0.02 0.21 -0.04 3.95 3.75 2d8yA18 SER 46 HB3 -0.54 -0.01 0.15 -0.04 3.93 3.49 2d8yA18 TYR 47 H 0.10 -0.19 -0.88 -0.55 8.29 6.77 2d8yA18 TYR 47 HA 0.00 0.31 0.89 -0.75 4.56 5.00 2d8yA18 TYR 47 HB2 0.15 0.03 -0.11 -0.04 3.06 3.08 2d8yA18 TYR 47 HB3 0.07 -0.19 0.10 -0.04 2.98 2.91 2d8yA18 TYR 47 HD2 -0.04 0.01 -0.26 -0.04 7.15 6.83 2d8yA18 TYR 47 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 2d8yA18 CYS 48 H 0.35 -0.14 0.12 -0.55 8.50 8.29 2d8yA18 CYS 48 HA 0.26 0.29 0.79 -0.75 4.58 5.16 2d8yA18 CYS 48 HB2 0.13 0.08 0.01 -0.04 2.97 3.15 2d8yA18 CYS 48 HB3 0.35 0.06 0.05 -0.04 2.97 3.38 2d8yA18 ASN 49 H 0.10 -0.14 0.09 -0.55 8.53 8.04 2d8yA18 ASN 49 HA 0.02 0.21 0.30 -0.75 4.76 4.53 2d8yA18 ASN 49 HB2 0.03 -0.01 -0.35 -0.04 2.88 2.51 2d8yA18 ASN 49 HB3 0.04 0.19 0.35 -0.04 2.79 3.33 2d8yA18 ASN 49 HD21 0.02 0.02 0.05 -0.04 7.03 7.09 2d8yA18 ASN 49 HD22 0.02 -0.03 0.01 -0.04 7.74 7.69 2d8yA18 ASN 50 H 0.04 -0.16 0.06 -0.55 8.53 7.93 2d8yA18 ASN 50 HA 0.02 0.23 0.80 -0.75 4.76 5.06 2d8yA18 ASN 50 HB2 0.01 0.08 0.06 -0.04 2.88 3.00 2d8yA18 ASN 50 HB3 0.03 -0.05 -0.02 -0.04 2.79 2.70 2d8yA18 ASN 50 HD21 -0.02 -0.09 -0.09 -0.04 7.03 6.79 2d8yA18 ASN 50 HD22 -0.01 0.08 -0.05 -0.04 7.74 7.72 2d8yA18 LYS 51 H 0.02 0.12 0.17 -0.55 8.42 8.16 2d8yA18 LYS 51 HA 0.02 0.23 0.49 -0.75 4.32 4.30 2d8yA18 LYS 51 HB2 0.02 -0.08 0.18 -0.04 1.87 1.95 2d8yA18 LYS 51 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 2d8yA18 LYS 51 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 2d8yA18 LYS 51 HG3 0.03 -0.06 0.07 -0.04 1.46 1.46 2d8yA18 LYS 51 HD2 0.07 0.16 0.17 -0.04 1.69 2.04 2d8yA18 LYS 51 HD3 0.05 -0.04 0.13 -0.04 1.68 1.77 2d8yA18 LYS 51 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 2d8yA18 LYS 51 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 2d8yA18 LEU 52 H 0.03 0.54 0.32 -0.55 8.37 8.72 2d8yA18 LEU 52 HA 0.02 0.16 0.87 -0.75 4.35 4.64 2d8yA18 LEU 52 HB2 -0.27 0.03 -0.14 -0.04 1.64 1.22 2d8yA18 LEU 52 HB3 -0.04 -0.16 0.04 -0.04 1.64 1.44 2d8yA18 LEU 52 HG -0.09 0.30 -0.25 -0.04 1.64 1.56 2d8yA18 LEU 52 HD13 -0.25 -0.04 -0.34 -0.04 0.93 0.27 2d8yA18 LEU 52 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 2d8yA18 SER 53 H 0.12 0.10 0.19 -0.55 8.46 8.32 2d8yA18 SER 53 HA 0.23 0.22 0.73 -0.75 4.49 4.92 2d8yA18 SER 53 HB2 0.08 -0.03 -0.07 -0.04 3.95 3.88 2d8yA18 SER 53 HB3 0.09 0.06 -0.01 -0.04 3.93 4.02 2d8yA18 LEU 54 H 0.12 0.21 0.11 -0.55 8.37 8.27 2d8yA18 LEU 54 HA 0.48 -0.03 0.40 -0.75 4.35 4.45 2d8yA18 LEU 54 HB2 0.07 0.02 0.22 -0.04 1.64 1.91 2d8yA18 LEU 54 HB3 0.12 0.05 0.08 -0.04 1.64 1.86 2d8yA18 LEU 54 HG -0.04 -0.05 0.11 -0.04 1.64 1.63 2d8yA18 LEU 54 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 2d8yA18 LEU 54 HD23 -0.12 0.01 0.04 -0.04 0.89 0.77 2d8yA18 GLY 55 H 0.21 0.06 0.31 -0.55 8.43 8.47 2d8yA18 GLY 55 HA2 -0.08 0.03 0.38 -0.51 4.01 3.83 2d8yA18 GLY 55 HA3 -0.00 0.20 0.82 -0.51 4.01 4.52 2d8yA18 THR 56 H 0.06 0.53 0.21 -0.55 8.28 8.54 2d8yA18 THR 56 HA -0.11 0.20 0.86 -0.75 4.39 4.59 2d8yA18 THR 56 HB -0.04 -0.05 0.13 -0.04 4.32 4.31 2d8yA18 THR 56 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2d8yA18 TYR 57 H 0.14 0.09 0.16 -0.55 8.29 8.13 2d8yA18 TYR 57 HA -0.22 0.09 0.38 -0.75 4.56 4.05 2d8yA18 TYR 57 HB2 -0.60 -0.04 -0.04 -0.04 3.06 2.33 2d8yA18 TYR 57 HB3 -0.29 -0.02 -0.04 -0.04 2.98 2.59 2d8yA18 TYR 57 HD2 0.07 -0.03 -0.20 -0.04 7.15 6.95 2d8yA18 TYR 57 HE2 0.06 0.01 -0.06 -0.04 6.85 6.81 2d8yA18 ALA 58 H 0.00 0.03 0.16 -0.55 8.40 8.04 2d8yA18 ALA 58 HA -0.34 0.05 0.55 -0.75 4.34 3.85 2d8yA18 ALA 58 HB3 -0.69 0.03 -0.12 -0.04 1.41 0.58 2d8yA18 SER 59 H 0.10 0.14 0.07 -0.55 8.46 8.22 2d8yA18 SER 59 HA 0.29 0.28 0.77 -0.75 4.49 5.07 2d8yA18 SER 59 HB2 0.18 -0.07 -0.15 -0.04 3.95 3.87 2d8yA18 SER 59 HB3 0.20 0.06 -0.07 -0.04 3.93 4.08 2d8yA18 LEU 60 H 0.29 -0.01 0.09 -0.55 8.37 8.20 2d8yA18 LEU 60 HA 0.21 0.27 0.90 -0.75 4.35 4.97 2d8yA18 LEU 60 HB2 0.41 0.07 -0.11 -0.04 1.64 1.97 2d8yA18 LEU 60 HB3 0.12 -0.20 0.19 -0.04 1.64 1.71 2d8yA18 LEU 60 HG -0.81 -0.00 -0.15 -0.04 1.64 0.63 2d8yA18 LEU 60 HD13 -0.20 0.02 -0.00 -0.04 0.93 0.70 2d8yA18 LEU 60 HD23 -0.71 0.02 -0.04 -0.04 0.89 0.11 2d8yA18 HIS 61 H 0.15 -0.04 0.22 -0.55 8.41 8.19 2d8yA18 HIS 61 HA 0.08 0.30 0.96 -0.75 4.63 5.22 2d8yA18 HIS 61 HB2 0.06 -0.06 0.10 -0.04 3.26 3.32 2d8yA18 HIS 61 HB3 0.04 0.05 0.02 -0.04 3.20 3.27 2d8yA18 HIS 61 HD2 0.03 0.04 0.03 -0.04 6.97 7.02 2d8yA18 HIS 61 HE1 -0.09 0.06 -0.05 -0.04 7.75 7.62 2d8yA18 GLY 62 H 0.23 -0.13 0.21 -0.55 8.43 8.19 2d8yA18 GLY 62 HA2 0.17 0.13 0.36 -0.51 4.01 4.16 2d8yA18 GLY 62 HA3 0.14 0.12 0.39 -0.51 4.01 4.16 2d8yA18 ARG 63 H 0.23 -0.07 0.18 -0.55 8.46 8.25 2d8yA18 ARG 63 HA 0.10 0.17 0.73 -0.75 4.34 4.59 2d8yA18 ARG 63 HB2 0.31 -0.09 0.07 -0.04 1.90 2.16 2d8yA18 ARG 63 HB3 -0.10 0.08 0.10 -0.04 1.80 1.84 2d8yA18 ARG 63 HG2 0.08 0.20 0.11 -0.04 1.67 2.02 2d8yA18 ARG 63 HG3 0.15 -0.14 -0.45 -0.04 1.67 1.19 2d8yA18 ARG 63 HD2 0.05 0.02 0.05 -0.04 3.22 3.30 2d8yA18 ARG 63 HD3 0.06 0.05 0.02 -0.04 3.22 3.32 2d8yA18 ILE 64 H -0.05 0.20 0.13 -0.55 8.25 7.98 2d8yA18 ILE 64 HA 0.03 0.07 0.38 -0.75 4.18 3.90 2d8yA18 ILE 64 HB -0.28 0.31 -0.03 -0.04 1.89 1.84 2d8yA18 ILE 64 HG12 -0.10 0.02 0.03 -0.04 1.49 1.40 2d8yA18 ILE 64 HG13 -0.56 -0.01 -0.08 -0.04 1.21 0.51 2d8yA18 ILE 64 HG23 -0.51 -0.02 -0.18 -0.04 0.93 0.17 2d8yA18 ILE 64 HD13 -0.26 0.01 -0.20 -0.04 0.88 0.38 2d8yA18 TYR 65 H 0.08 0.22 0.21 -0.55 8.29 8.24 2d8yA18 TYR 65 HA 0.10 -0.14 0.82 -0.75 4.56 4.58 2d8yA18 TYR 65 HB2 0.22 0.30 0.06 -0.04 3.06 3.59 2d8yA18 TYR 65 HB3 0.22 -0.08 0.03 -0.04 2.98 3.11 2d8yA18 TYR 65 HD2 0.28 -0.01 -0.08 -0.04 7.15 7.30 2d8yA18 TYR 65 HE2 0.19 -0.02 -0.10 -0.04 6.85 6.88 2d8yA18 CYS 66 H 0.24 0.03 0.20 -0.55 8.50 8.42 2d8yA18 CYS 66 HA -0.03 0.24 0.67 -0.75 4.58 4.71 2d8yA18 CYS 66 HB2 -0.03 0.12 0.11 -0.04 2.97 3.13 2d8yA18 CYS 66 HB3 0.02 -0.02 0.12 -0.04 2.97 3.05 2d8yA18 LYS 67 H -0.08 0.29 0.20 -0.55 8.42 8.28 2d8yA18 LYS 67 HA -0.10 0.07 0.34 -0.75 4.32 3.86 2d8yA18 LYS 67 HB2 -0.07 -0.03 0.16 -0.04 1.87 1.89 2d8yA18 LYS 67 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 2d8yA18 LYS 67 HG2 -0.17 0.34 0.28 -0.04 1.46 1.87 2d8yA18 LYS 67 HG3 -0.11 -0.04 0.16 -0.04 1.46 1.43 2d8yA18 LYS 67 HD2 -0.14 -0.03 0.07 -0.04 1.69 1.55 2d8yA18 LYS 67 HD3 -0.24 -0.08 0.07 -0.04 1.68 1.38 2d8yA18 LYS 67 HE2 -0.40 0.06 -0.03 -0.04 2.99 2.58 2d8yA18 LYS 67 HE3 -0.22 0.09 0.20 -0.04 2.99 3.01 2d8yA18 PRO 68 HA -0.06 0.11 0.32 -0.51 4.44 4.30 2d8yA18 PRO 68 HB2 -0.30 -0.10 0.06 -0.04 2.28 1.90 2d8yA18 PRO 68 HB3 -0.16 0.10 0.04 -0.04 2.02 1.96 2d8yA18 PRO 68 HG2 -0.11 0.02 0.03 -0.04 2.03 1.93 2d8yA18 PRO 68 HG3 -0.08 0.11 0.05 -0.04 2.03 2.07 2d8yA18 PRO 68 HD2 -0.05 -0.17 -0.27 -0.04 3.68 3.15 2d8yA18 PRO 68 HD3 -0.06 0.16 0.10 -0.04 3.65 3.82 2d8yA18 HIS 69 H -0.08 0.04 -0.10 -0.55 8.41 7.73 2d8yA18 HIS 69 HA -0.11 0.12 0.48 -0.75 4.63 4.36 2d8yA18 HIS 69 HB2 0.09 -0.12 0.19 -0.04 3.26 3.38 2d8yA18 HIS 69 HB3 -0.01 0.06 0.00 -0.04 3.20 3.20 2d8yA18 HIS 69 HD2 -0.44 0.06 -0.01 -0.04 6.97 6.54 2d8yA18 HIS 69 HE1 0.11 0.03 -0.10 -0.04 7.75 7.74 2d8yA18 PHE 70 H 0.21 0.69 -0.06 -0.55 8.34 8.63 2d8yA18 PHE 70 HA -0.14 -0.00 0.27 -0.75 4.62 4.00 2d8yA18 PHE 70 HB2 -0.38 -0.03 -0.18 -0.04 3.15 2.52 2d8yA18 PHE 70 HB3 -0.25 0.04 -0.02 -0.04 3.06 2.79 2d8yA18 PHE 70 HD2 -1.11 0.02 -0.17 -0.04 7.28 5.98 2d8yA18 PHE 70 HE2 -0.36 0.05 -0.10 -0.04 7.38 6.93 2d8yA18 PHE 70 HZ -0.14 0.02 -0.06 -0.04 7.32 7.09 2d8yA18 ASN 71 H 0.18 0.70 -0.10 -0.55 8.53 8.76 2d8yA18 ASN 71 HA -0.02 -0.06 0.35 -0.75 4.76 4.29 2d8yA18 ASN 71 HB2 0.05 0.19 0.10 -0.04 2.88 3.18 2d8yA18 ASN 71 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 2d8yA18 ASN 71 HD21 0.09 0.49 0.08 -0.04 7.03 7.65 2d8yA18 ASN 71 HD22 0.05 -0.07 0.02 -0.04 7.74 7.69 2d8yA18 GLN 72 H 0.03 0.26 -0.89 -0.55 8.47 7.33 2d8yA18 GLN 72 HA 0.01 0.18 0.79 -0.75 4.36 4.58 2d8yA18 GLN 72 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2d8yA18 GLN 72 HB3 0.04 -0.01 0.31 -0.04 2.02 2.32 2d8yA18 GLN 72 HG2 0.02 -0.10 -0.02 -0.04 2.40 2.25 2d8yA18 GLN 72 HG3 0.01 0.07 -0.27 -0.04 2.39 2.16 2d8yA18 GLN 72 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 2d8yA18 GLN 72 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.53 2d8yA18 LEU 73 H 0.05 0.48 0.21 -0.55 8.37 8.56 2d8yA18 LEU 73 HA -0.04 -0.02 0.33 -0.75 4.35 3.87 2d8yA18 LEU 73 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.54 2d8yA18 LEU 73 HB3 -0.20 -0.01 0.04 -0.04 1.64 1.43 2d8yA18 LEU 73 HG -0.00 0.05 0.06 -0.04 1.64 1.70 2d8yA18 LEU 73 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 2d8yA18 LEU 73 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 2d8yA18 PHE 74 H 0.15 0.52 -0.38 -0.55 8.34 8.08 2d8yA18 PHE 74 HA -0.27 0.07 0.71 -0.75 4.62 4.38 2d8yA18 PHE 74 HB2 -1.09 0.06 0.04 -0.04 3.15 2.11 2d8yA18 PHE 74 HB3 -0.64 -0.06 -0.05 -0.04 3.06 2.27 2d8yA18 PHE 74 HD2 -0.40 0.06 0.01 -0.04 7.28 6.90 2d8yA18 PHE 74 HE2 -0.17 -0.02 -0.13 -0.04 7.38 7.01 2d8yA18 PHE 74 HZ 0.07 -0.06 -0.21 -0.04 7.32 7.09 2d8yA18 LYS 75 H -0.12 0.07 -0.06 -0.55 8.42 7.76 2d8yA18 LYS 75 HA 0.01 0.04 0.63 -0.75 4.32 4.23 2d8yA18 LYS 75 HB2 -0.03 -0.13 0.13 -0.04 1.87 1.79 2d8yA18 LYS 75 HB3 0.00 0.22 0.13 -0.04 1.79 2.10 2d8yA18 LYS 75 HG2 0.03 0.01 0.09 -0.04 1.46 1.54 2d8yA18 LYS 75 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 2d8yA18 LYS 75 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 2d8yA18 LYS 75 HD3 0.04 -0.02 -0.12 -0.04 1.68 1.53 2d8yA18 LYS 75 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2d8yA18 LYS 75 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2d8yA18 SER 76 H 0.06 0.14 0.15 -0.55 8.46 8.26 2d8yA18 SER 76 HA 0.04 0.03 0.68 -0.75 4.49 4.48 2d8yA18 SER 76 HB2 0.22 0.12 0.01 -0.04 3.95 4.26 2d8yA18 SER 76 HB3 0.12 0.20 -0.24 -0.04 3.93 3.97 2d8yA18 LYS 77 H -0.02 0.04 0.11 -0.55 8.42 8.00 2d8yA18 LYS 77 HA 0.08 0.23 0.97 -0.75 4.32 4.85 2d8yA18 LYS 77 HB2 0.01 0.02 -0.01 -0.04 1.87 1.85 2d8yA18 LYS 77 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.77 2d8yA18 LYS 77 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2d8yA18 LYS 77 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2d8yA18 LYS 77 HD2 -0.04 -0.08 -0.16 -0.04 1.69 1.37 2d8yA18 LYS 77 HD3 -0.02 0.05 -0.47 -0.04 1.68 1.19 2d8yA18 LYS 77 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2d8yA18 LYS 77 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 2d8yA18 GLY 78 H -0.12 -0.03 0.13 -0.55 8.43 7.86 2d8yA18 GLY 78 HA2 -0.20 0.20 0.77 -0.51 4.01 4.27 2d8yA18 GLY 78 HA3 -0.16 -0.07 0.39 -0.51 4.01 3.66 2d8yA18 ASN 79 H -0.20 0.01 0.14 -0.55 8.53 7.93 2d8yA18 ASN 79 HA -0.27 0.07 0.43 -0.75 4.76 4.24 2d8yA18 ASN 79 HB2 -0.10 -0.02 0.11 -0.04 2.88 2.84 2d8yA18 ASN 79 HB3 -0.09 -0.02 0.07 -0.04 2.79 2.70 2d8yA18 ASN 79 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 2d8yA18 ASN 79 HD22 0.00 0.02 -0.09 -0.04 7.74 7.63 2d8yA18 TYR 80 H -0.06 0.14 0.18 -0.55 8.29 8.00 2d8yA18 TYR 80 HA 0.00 0.21 0.85 -0.75 4.56 4.87 2d8yA18 TYR 80 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.96 2d8yA18 TYR 80 HB3 -0.01 0.05 0.02 -0.04 2.98 3.00 2d8yA18 TYR 80 HD2 -0.01 -0.05 -0.07 -0.04 7.15 6.98 2d8yA18 TYR 80 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.59 2d8yA18 ASP 81 H 0.15 0.23 0.11 -0.55 8.40 8.35 2d8yA18 ASP 81 HA 0.06 0.18 0.86 -0.75 4.63 4.98 2d8yA18 ASP 81 HB2 0.04 -0.03 0.00 -0.04 2.71 2.68 2d8yA18 ASP 81 HB3 0.05 0.03 -0.02 -0.04 2.70 2.72 2d8yA18 GLU 82 H 0.04 0.17 0.09 -0.55 8.60 8.35 2d8yA18 GLU 82 HA 0.05 0.16 0.60 -0.75 4.29 4.34 2d8yA18 GLU 82 HB2 0.03 -0.00 0.17 -0.04 2.09 2.24 2d8yA18 GLU 82 HB3 0.03 0.03 0.24 -0.04 1.99 2.24 2d8yA18 GLU 82 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 2d8yA18 GLU 82 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 2d8yA18 GLY 83 H 0.06 0.31 -0.89 -0.55 8.43 7.37 2d8yA18 GLY 83 HA2 0.03 0.22 0.84 -0.51 4.01 4.59 2d8yA18 GLY 83 HA3 0.01 0.00 0.27 -0.51 4.01 3.78 2d8yA18 PHE 84 H 0.15 0.13 -0.20 -0.55 8.34 7.87 2d8yA18 PHE 84 HA -0.04 0.16 0.74 -0.75 4.62 4.72 2d8yA18 PHE 84 HB2 -0.05 0.02 0.07 -0.04 3.15 3.15 2d8yA18 PHE 84 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.07 2d8yA18 PHE 84 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.13 2d8yA18 PHE 84 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 2d8yA18 PHE 84 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.17 2d8yA18 GLY 85 H -0.47 0.31 0.24 -0.55 8.43 7.96 2d8yA18 GLY 85 HA2 -0.21 0.09 0.61 -0.51 4.01 3.99 2d8yA18 GLY 85 HA3 -0.15 0.03 0.23 -0.51 4.01 3.61 2d8yA18 SER 86 H -0.15 0.27 0.20 -0.55 8.46 8.23 2d8yA18 SER 86 HA -0.13 0.12 0.57 -0.75 4.49 4.29 2d8yA18 SER 86 HB2 -0.11 0.02 0.13 -0.04 3.95 3.94 2d8yA18 SER 86 HB3 -0.29 0.08 -0.25 -0.04 3.93 3.43 2d8yA18 GLY 87 H -0.05 0.26 0.18 -0.55 8.43 8.28 2d8yA18 GLY 87 HA2 -0.03 0.05 0.46 -0.51 4.01 3.97 2d8yA18 GLY 87 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 2d8yA18 PRO 88 HA -0.01 0.07 0.46 -0.51 4.44 4.46 2d8yA18 PRO 88 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2d8yA18 PRO 88 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2d8yA18 PRO 88 HG2 -0.02 0.03 0.01 -0.04 2.03 2.02 2d8yA18 PRO 88 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2d8yA18 PRO 88 HD2 -0.03 0.11 0.21 -0.04 3.68 3.93 2d8yA18 PRO 88 HD3 -0.02 0.12 0.19 -0.04 3.65 3.91 2d8yA18 SER 89 H 0.00 0.19 0.18 -0.55 8.46 8.29 2d8yA18 SER 89 HA 0.02 0.13 0.77 -0.75 4.49 4.65 2d8yA18 SER 89 HB2 0.02 0.09 -0.16 -0.04 3.95 3.86 2d8yA18 SER 89 HB3 0.02 -0.04 0.06 -0.04 3.93 3.92 2d8yA18 SER 90 H 0.02 0.24 0.17 -0.55 8.46 8.34 2d8yA18 SER 90 HA 0.01 0.20 0.81 -0.75 4.49 4.75 2d8yA18 SER 90 HB2 0.00 0.02 -0.16 -0.04 3.95 3.77 2d8yA18 SER 90 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 2d8yA18 GLY 91 H 0.01 0.09 0.06 -0.55 8.43 8.04 2d8yA18 GLY 91 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 2d8yA18 GLY 91 HA3 0.02 0.29 0.78 -0.51 4.01 4.60