============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 -0.223 29.646 12.843 -99.200 -91.000 HIS 13 0.900 17.847 12.755 15.492 -99.200 -91.000 TYR 21 0.840 -11.068 11.789 12.957 -99.200 -91.000 TYR 24 0.840 -18.581 12.788 18.504 -99.200 -91.000 TRP 32 1.040 -1.761 15.431 7.753 -99.200 -91.000 TRP6 32 1.020 -0.912 16.841 9.455 -99.200 -91.000 TRP 48 1.040 -6.714 14.809 -0.298 -99.200 -91.000 TRP6 48 1.020 -8.734 15.309 0.831 -99.200 -91.000 HIS 52 0.900 -11.831 2.347 6.972 -99.200 -91.000 TYR 56 0.840 -1.936 13.262 -3.306 -99.200 -91.000 TYR 62 0.840 5.757 15.330 3.094 -99.200 -91.000 HIS 67 0.900 -2.872 1.948 16.400 -99.200 -91.000 TYR 88 0.840 4.751 21.182 7.306 -99.200 -91.000 TRP 97 1.040 -22.754 24.287 3.426 -99.200 -91.000 TRP6 97 1.020 -22.843 22.413 1.984 -99.200 -91.000 PHE 98 1.000 -16.224 27.047 4.007 -99.200 -91.000 PHE 105 1.000 -0.298 20.451 13.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or8A1 MET 1 HA -0.04 -0.07 0.16 -0.75 4.52 3.81 2or8A1 MET 1 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 2or8A1 MET 1 HB3 -0.03 0.00 0.13 -0.04 2.03 2.08 2or8A1 MET 1 HG2 -0.06 -0.00 -0.36 -0.04 2.63 2.17 2or8A1 MET 1 HG3 -0.04 -0.01 -0.06 -0.04 2.56 2.40 2or8A1 MET 1 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 2or8A1 ASP 2 H -0.06 0.12 0.05 -0.55 8.40 7.97 2or8A1 ASP 2 HA -0.07 0.13 0.71 -0.75 4.63 4.66 2or8A1 ASP 2 HB2 -0.06 -0.02 0.18 -0.04 2.71 2.76 2or8A1 ASP 2 HB3 -0.11 -0.03 0.14 -0.04 2.70 2.66 2or8A1 SER 3 H -0.10 0.39 0.16 -0.55 8.46 8.36 2or8A1 SER 3 HA -0.37 0.09 0.69 -0.75 4.49 4.14 2or8A1 SER 3 HB2 -0.11 -0.00 -0.37 -0.04 3.95 3.43 2or8A1 SER 3 HB3 -0.08 0.02 -0.11 -0.04 3.93 3.72 2or8A1 TYR 4 H -0.23 0.16 0.15 -0.55 8.29 7.82 2or8A1 TYR 4 HA -0.12 0.26 1.20 -0.75 4.56 5.15 2or8A1 TYR 4 HB2 -0.02 -0.03 -0.24 -0.04 3.06 2.73 2or8A1 TYR 4 HB3 -0.09 0.48 0.03 -0.04 2.98 3.37 2or8A1 TYR 4 HD2 -0.02 0.04 -0.18 -0.04 7.15 6.95 2or8A1 TYR 4 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.71 2or8A1 VAL 5 H -0.14 0.48 0.34 -0.55 8.24 8.37 2or8A1 VAL 5 HA 0.00 0.06 0.59 -0.75 4.13 4.03 2or8A1 VAL 5 HB -0.53 -0.02 0.16 -0.04 2.12 1.69 2or8A1 VAL 5 HG13 0.21 0.00 -0.16 -0.04 0.97 0.98 2or8A1 VAL 5 HG23 -0.21 0.01 0.05 -0.04 0.95 0.76 2or8A1 GLU 6 H 0.07 0.15 0.26 -0.55 8.60 8.54 2or8A1 GLU 6 HA 0.13 0.19 0.86 -0.75 4.29 4.72 2or8A1 GLU 6 HB2 0.06 -0.04 0.19 -0.04 2.09 2.25 2or8A1 GLU 6 HB3 0.07 0.02 -0.01 -0.04 1.99 2.03 2or8A1 GLU 6 HG2 0.10 0.03 0.03 -0.04 2.34 2.45 2or8A1 GLU 6 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 2or8A1 VAL 7 H 0.12 0.70 0.35 -0.55 8.24 8.86 2or8A1 VAL 7 HA 0.08 0.16 0.92 -0.75 4.13 4.53 2or8A1 VAL 7 HB 0.07 -0.08 -0.05 -0.04 2.12 2.03 2or8A1 VAL 7 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2or8A1 VAL 7 HG23 0.22 0.01 -0.27 -0.04 0.95 0.87 2or8A1 LYS 8 H 0.03 0.23 0.17 -0.55 8.42 8.29 2or8A1 LYS 8 HA 0.02 0.25 1.14 -0.75 4.32 4.98 2or8A1 LYS 8 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2or8A1 LYS 8 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 2or8A1 LYS 8 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 2or8A1 LYS 8 HG3 0.04 -0.07 -0.44 -0.04 1.46 0.95 2or8A1 LYS 8 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2or8A1 LYS 8 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2or8A1 LYS 8 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2or8A1 LYS 8 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 2or8A1 GLY 9 H 0.01 0.66 0.33 -0.55 8.43 8.88 2or8A1 GLY 9 HA2 -0.02 0.18 0.87 -0.51 4.01 4.54 2or8A1 GLY 9 HA3 -0.01 -0.03 0.21 -0.51 4.01 3.67 2or8A1 VAL 10 H 0.00 0.22 0.10 -0.55 8.24 8.01 2or8A1 VAL 10 HA 0.03 0.32 1.02 -0.75 4.13 4.74 2or8A1 VAL 10 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 2or8A1 VAL 10 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2or8A1 VAL 10 HG23 -0.05 -0.00 0.04 -0.04 0.95 0.90 2or8A1 VAL 11 H 0.04 0.41 -0.02 -0.55 8.24 8.12 2or8A1 VAL 11 HA 0.02 0.17 0.15 -0.75 4.13 3.72 2or8A1 VAL 11 HB 0.03 -0.13 0.07 -0.04 2.12 2.04 2or8A1 VAL 11 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 2or8A1 VAL 11 HG23 0.02 -0.00 -0.34 -0.04 0.95 0.58 2or8A1 GLY 12 H -0.02 0.53 0.14 -0.55 8.43 8.53 2or8A1 GLY 12 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.76 2or8A1 GLY 12 HA3 -0.16 0.10 0.60 -0.51 4.01 4.05 2or8A1 HIS 13 H 0.11 0.57 -0.33 -0.55 8.41 8.21 2or8A1 HIS 13 HA -0.03 0.18 1.03 -0.75 4.63 5.05 2or8A1 HIS 13 HB2 -0.03 0.00 0.03 -0.04 3.26 3.23 2or8A1 HIS 13 HB3 -0.03 0.01 0.13 -0.04 3.20 3.27 2or8A1 HIS 13 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 2or8A1 HIS 13 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 2or8A1 PRO 14 HA -0.04 0.16 0.54 -0.51 4.44 4.58 2or8A1 PRO 14 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 2or8A1 PRO 14 HB3 -0.05 0.05 -0.05 -0.04 2.02 1.93 2or8A1 PRO 14 HG2 -0.01 0.07 0.08 -0.04 2.03 2.12 2or8A1 PRO 14 HG3 -0.03 -0.08 0.12 -0.04 2.03 1.99 2or8A1 PRO 14 HD2 0.07 0.14 0.23 -0.04 3.68 4.07 2or8A1 PRO 14 HD3 0.02 0.21 0.33 -0.04 3.65 4.17 2or8A1 VAL 15 H -0.08 0.42 0.23 -0.55 8.24 8.27 2or8A1 VAL 15 HA -0.05 0.19 0.91 -0.75 4.13 4.43 2or8A1 VAL 15 HB -0.04 -0.01 -0.11 -0.04 2.12 1.92 2or8A1 VAL 15 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.74 2or8A1 VAL 15 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.62 2or8A1 THR 16 H -0.07 0.21 0.10 -0.55 8.28 7.97 2or8A1 THR 16 HA -0.19 0.34 1.25 -0.75 4.39 5.03 2or8A1 THR 16 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 2or8A1 THR 16 HG23 -0.08 0.00 -0.43 -0.04 1.22 0.68 2or8A1 LEU 17 H -0.33 0.80 0.22 -0.55 8.37 8.52 2or8A1 LEU 17 HA -0.20 0.19 0.75 -0.75 4.35 4.34 2or8A1 LEU 17 HB2 -0.75 -0.13 0.16 -0.04 1.64 0.88 2or8A1 LEU 17 HB3 -1.12 0.05 -0.06 -0.04 1.64 0.46 2or8A1 LEU 17 HG -0.63 0.01 -0.12 -0.04 1.64 0.86 2or8A1 LEU 17 HD13 -0.56 0.00 -0.13 -0.04 0.93 0.19 2or8A1 LEU 17 HD23 -0.26 -0.02 -0.48 -0.04 0.89 0.08 2or8A1 PRO 18 HA 0.11 -0.06 0.44 -0.51 4.44 4.42 2or8A1 PRO 18 HB2 0.18 0.04 0.06 -0.04 2.28 2.52 2or8A1 PRO 18 HB3 0.10 -0.00 -0.01 -0.04 2.02 2.07 2or8A1 PRO 18 HG2 0.09 0.06 0.03 -0.04 2.03 2.17 2or8A1 PRO 18 HG3 0.04 0.01 -0.09 -0.04 2.03 1.95 2or8A1 PRO 18 HD2 0.23 0.09 0.15 -0.04 3.68 4.11 2or8A1 PRO 18 HD3 0.02 0.48 0.16 -0.04 3.65 4.27 2or8A1 CYS 19 H 0.22 0.12 0.08 -0.55 8.50 8.37 2or8A1 CYS 19 HA 0.27 0.17 0.68 -0.75 4.58 4.94 2or8A1 CYS 19 HB2 0.44 0.05 -0.31 -0.04 2.97 3.11 2or8A1 CYS 19 HB3 0.41 0.02 -0.18 -0.04 2.97 3.18 2or8A1 THR 20 H 0.13 0.30 0.10 -0.55 8.28 8.27 2or8A1 THR 20 HA 0.14 0.23 0.97 -0.75 4.39 4.98 2or8A1 THR 20 HB 0.02 0.08 -0.03 -0.04 4.32 4.35 2or8A1 THR 20 HG23 0.08 -0.06 -0.28 -0.04 1.22 0.92 2or8A1 TYR 21 H -0.08 0.58 0.28 -0.55 8.29 8.51 2or8A1 TYR 21 HA 0.03 0.08 0.64 -0.75 4.56 4.56 2or8A1 TYR 21 HB2 0.03 0.02 0.05 -0.04 3.06 3.12 2or8A1 TYR 21 HB3 0.01 0.01 -0.29 -0.04 2.98 2.66 2or8A1 TYR 21 HD2 0.04 0.06 -0.23 -0.04 7.15 6.97 2or8A1 TYR 21 HE2 0.02 0.07 -0.20 -0.04 6.85 6.70 2or8A1 SER 22 H 0.16 0.14 0.14 -0.55 8.46 8.36 2or8A1 SER 22 HA -0.07 0.16 0.71 -0.75 4.49 4.54 2or8A1 SER 22 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2or8A1 SER 22 HB3 0.15 0.04 0.16 -0.04 3.93 4.23 2or8A1 THR 23 H -0.04 0.24 0.15 -0.55 8.28 8.08 2or8A1 THR 23 HA 0.13 0.35 0.59 -0.75 4.39 4.70 2or8A1 THR 23 HB 0.03 -0.11 -0.03 -0.04 4.32 4.17 2or8A1 THR 23 HG23 -0.19 0.08 -0.23 -0.04 1.22 0.84 2or8A1 TYR 24 H 0.41 0.11 -0.53 -0.55 8.29 7.74 2or8A1 TYR 24 HA 0.01 0.07 0.35 -0.75 4.56 4.25 2or8A1 TYR 24 HB2 0.01 0.02 0.09 -0.04 3.06 3.15 2or8A1 TYR 24 HB3 0.01 -0.05 0.06 -0.04 2.98 2.97 2or8A1 TYR 24 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.03 2or8A1 TYR 24 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 2or8A1 ARG 25 H -0.29 0.15 -0.51 -0.55 8.46 7.25 2or8A1 ARG 25 HA -0.25 0.15 0.81 -0.75 4.34 4.29 2or8A1 ARG 25 HB2 -0.44 0.06 0.03 -0.04 1.90 1.50 2or8A1 ARG 25 HB3 -0.24 0.00 0.19 -0.04 1.80 1.70 2or8A1 ARG 25 HG2 -1.51 -0.05 -0.26 -0.04 1.67 -0.20 2or8A1 ARG 25 HG3 -0.78 0.00 -0.03 -0.04 1.67 0.82 2or8A1 ARG 25 HD2 -0.14 -0.03 -0.01 -0.04 3.22 3.00 2or8A1 ARG 25 HD3 -0.16 -0.01 0.04 -0.04 3.22 3.05 2or8A1 GLY 26 H -0.03 0.55 -0.32 -0.55 8.43 8.08 2or8A1 GLY 26 HA2 0.02 -0.03 0.38 -0.51 4.01 3.86 2or8A1 GLY 26 HA3 -0.00 0.15 0.69 -0.51 4.01 4.33 2or8A1 ILE 27 H 0.04 0.02 0.15 -0.55 8.25 7.91 2or8A1 ILE 27 HA 0.14 0.07 0.40 -0.75 4.18 4.04 2or8A1 ILE 27 HB 0.00 -0.06 0.16 -0.04 1.89 1.95 2or8A1 ILE 27 HG12 0.03 0.05 0.12 -0.04 1.49 1.65 2or8A1 ILE 27 HG13 0.01 -0.06 0.09 -0.04 1.21 1.21 2or8A1 ILE 27 HG23 -0.17 -0.03 -0.11 -0.04 0.93 0.59 2or8A1 ILE 27 HD13 -0.17 -0.11 0.08 -0.04 0.88 0.65 2or8A1 THR 28 H 0.13 0.24 0.20 -0.55 8.28 8.30 2or8A1 THR 28 HA -0.01 0.06 0.40 -0.75 4.39 4.08 2or8A1 THR 28 HB -0.03 0.21 -0.31 -0.04 4.32 4.14 2or8A1 THR 28 HG23 -0.46 -0.02 -0.30 -0.04 1.22 0.41 2or8A1 THR 29 H -0.01 0.17 0.13 -0.55 8.28 8.03 2or8A1 THR 29 HA 0.08 0.04 0.48 -0.75 4.39 4.23 2or8A1 THR 29 HB 0.36 0.02 0.06 -0.04 4.32 4.73 2or8A1 THR 29 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 2or8A1 THR 30 H 0.14 0.14 0.24 -0.55 8.28 8.25 2or8A1 THR 30 HA -0.21 0.34 0.98 -0.75 4.39 4.74 2or8A1 THR 30 HB 0.02 -0.13 -0.03 -0.04 4.32 4.14 2or8A1 THR 30 HG23 -0.29 0.04 -0.19 -0.04 1.22 0.75 2or8A1 CYS 31 H -0.54 0.45 0.34 -0.55 8.50 8.20 2or8A1 CYS 31 HA -0.73 0.28 1.06 -0.75 4.58 4.44 2or8A1 CYS 31 HB2 -1.37 0.09 0.21 -0.04 2.97 1.86 2or8A1 CYS 31 HB3 -3.17 -0.03 0.09 -0.04 2.97 -0.19 2or8A1 TRP 32 H -0.15 0.49 0.42 -0.55 7.97 8.18 2or8A1 TRP 32 HA -0.16 0.43 1.12 -0.75 4.62 5.25 2or8A1 TRP 32 HB2 -0.15 -0.14 0.13 -0.04 3.23 3.02 2or8A1 TRP 32 HB3 -0.14 0.04 -0.01 -0.04 3.23 3.08 2or8A1 TRP 32 HD1 -0.09 -0.09 -0.26 -0.04 7.22 6.75 2or8A1 TRP 32 HE1 -0.04 0.42 -0.04 -0.04 10.20 10.49 2or8A1 TRP 32 HE3 -0.05 0.04 -0.09 -0.04 7.59 7.45 2or8A1 TRP 32 HZ2 -0.10 0.05 0.00 -0.04 7.44 7.36 2or8A1 TRP 32 HZ3 -0.43 -0.02 -0.22 -0.04 7.13 6.43 2or8A1 TRP 32 HH2 -0.75 0.03 -0.21 -0.04 7.19 6.22 2or8A1 GLY 33 H 0.13 0.62 0.36 -0.55 8.43 8.99 2or8A1 GLY 33 HA2 -0.01 0.09 0.65 -0.51 4.01 4.23 2or8A1 GLY 33 HA3 -0.05 0.02 0.05 -0.51 4.01 3.51 2or8A1 ARG 34 H -0.07 0.42 0.18 -0.55 8.46 8.44 2or8A1 ARG 34 HA -0.39 0.11 0.90 -0.75 4.34 4.21 2or8A1 ARG 34 HB2 -0.16 -0.05 0.12 -0.04 1.90 1.77 2or8A1 ARG 34 HB3 -0.12 -0.03 0.19 -0.04 1.80 1.80 2or8A1 ARG 34 HG2 -0.21 -0.07 -0.06 -0.04 1.67 1.30 2or8A1 ARG 34 HG3 -0.62 0.15 0.15 -0.04 1.67 1.31 2or8A1 ARG 34 HD2 -0.10 -0.04 0.00 -0.04 3.22 3.04 2or8A1 ARG 34 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 2or8A1 GLY 35 H -0.30 0.65 0.15 -0.55 8.43 8.39 2or8A1 GLY 35 HA2 -0.13 -0.09 0.34 -0.51 4.01 3.62 2or8A1 GLY 35 HA3 -0.10 0.20 0.82 -0.51 4.01 4.43 2or8A1 GLN 36 H -0.08 0.07 0.05 -0.55 8.47 7.96 2or8A1 GLN 36 HA -0.13 0.03 0.36 -0.75 4.36 3.88 2or8A1 GLN 36 HB2 -0.09 -0.04 0.06 -0.04 2.15 2.04 2or8A1 GLN 36 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 2or8A1 GLN 36 HG2 -0.02 0.22 -0.26 -0.04 2.40 2.30 2or8A1 GLN 36 HG3 -0.05 -0.09 0.03 -0.04 2.39 2.24 2or8A1 GLN 36 HE21 0.14 -0.02 -0.04 -0.04 6.97 7.02 2or8A1 GLN 36 HE22 0.15 0.03 -0.03 -0.04 7.69 7.80 2or8A1 CYS 37 H -0.08 0.07 0.03 -0.55 8.50 7.98 2or8A1 CYS 37 HA -0.09 0.05 0.31 -0.75 4.58 4.10 2or8A1 CYS 37 HB2 -0.07 -0.02 0.04 -0.04 2.97 2.87 2or8A1 CYS 37 HB3 -0.11 0.06 -0.17 -0.04 2.97 2.72 2or8A1 PRO 38 HA -0.04 0.29 1.02 -0.51 4.44 5.20 2or8A1 PRO 38 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.22 2or8A1 PRO 38 HB3 -0.02 0.04 -0.06 -0.04 2.02 1.94 2or8A1 PRO 38 HG2 -0.03 -0.07 0.04 -0.04 2.03 1.93 2or8A1 PRO 38 HG3 -0.03 -0.01 0.01 -0.04 2.03 1.95 2or8A1 PRO 38 HD2 -0.08 0.28 0.03 -0.04 3.68 3.87 2or8A1 PRO 38 HD3 -0.07 0.09 0.20 -0.04 3.65 3.83 2or8A1 SER 39 H -0.01 0.06 0.05 -0.55 8.46 8.01 2or8A1 SER 39 HA -0.11 0.32 0.92 -0.75 4.49 4.87 2or8A1 SER 39 HB2 0.35 0.01 0.02 -0.04 3.95 4.28 2or8A1 SER 39 HB3 0.09 0.04 -0.17 -0.04 3.93 3.85 2or8A1 SER 40 H 0.05 0.10 0.13 -0.55 8.46 8.20 2or8A1 SER 40 HA 0.07 0.09 0.77 -0.75 4.49 4.66 2or8A1 SER 40 HB2 0.16 0.03 0.02 -0.04 3.95 4.12 2or8A1 SER 40 HB3 0.07 -0.02 0.13 -0.04 3.93 4.08 2or8A1 ALA 41 H -0.03 0.11 -0.01 -0.55 8.40 7.92 2or8A1 ALA 41 HA -0.08 0.02 0.20 -0.75 4.34 3.72 2or8A1 ALA 41 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 2or8A1 CYS 42 H -0.17 0.07 0.06 -0.55 8.50 7.91 2or8A1 CYS 42 HA -0.12 0.19 0.62 -0.75 4.58 4.52 2or8A1 CYS 42 HB2 -0.25 -0.04 -0.16 -0.04 2.97 2.48 2or8A1 CYS 42 HB3 -0.15 0.07 -0.33 -0.04 2.97 2.52 2or8A1 GLN 43 H -0.07 0.27 0.03 -0.55 8.47 8.16 2or8A1 GLN 43 HA -0.02 0.07 0.78 -0.75 4.36 4.45 2or8A1 GLN 43 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.11 2or8A1 GLN 43 HB3 -0.03 0.01 0.02 -0.04 2.02 1.97 2or8A1 GLN 43 HG2 -0.05 0.09 -0.05 -0.04 2.40 2.34 2or8A1 GLN 43 HG3 -0.04 0.12 -0.13 -0.04 2.39 2.30 2or8A1 GLN 43 HE21 -0.03 -0.12 -0.06 -0.04 6.97 6.72 2or8A1 GLN 43 HE22 -0.05 0.73 -0.03 -0.04 7.69 8.30 2or8A1 ASN 44 H -0.01 0.12 0.17 -0.55 8.53 8.26 2or8A1 ASN 44 HA 0.01 0.02 0.35 -0.75 4.76 4.39 2or8A1 ASN 44 HB2 -0.05 0.49 0.50 -0.04 2.88 3.77 2or8A1 ASN 44 HB3 -0.03 -0.06 0.28 -0.04 2.79 2.95 2or8A1 ASN 44 HD21 -0.03 -0.10 -0.05 -0.04 7.03 6.80 2or8A1 ASN 44 HD22 -0.06 0.56 -0.03 -0.04 7.74 8.17 2or8A1 THR 45 H -0.00 0.04 -0.09 -0.55 8.28 7.68 2or8A1 THR 45 HA -0.05 0.15 0.37 -0.75 4.39 4.10 2or8A1 THR 45 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 2or8A1 THR 45 HG23 -0.11 -0.02 -0.11 -0.04 1.22 0.94 2or8A1 LEU 46 H 0.01 0.78 0.44 -0.55 8.37 9.04 2or8A1 LEU 46 HA 0.04 0.14 0.96 -0.75 4.35 4.74 2or8A1 LEU 46 HB2 -0.15 -0.05 -0.05 -0.04 1.64 1.35 2or8A1 LEU 46 HB3 -0.67 -0.06 0.02 -0.04 1.64 0.88 2or8A1 LEU 46 HG -0.09 0.06 -0.12 -0.04 1.64 1.44 2or8A1 LEU 46 HD13 -0.32 -0.01 -0.16 -0.04 0.93 0.40 2or8A1 LEU 46 HD23 -0.22 0.02 -0.06 -0.04 0.89 0.59 2or8A1 ILE 47 H 0.07 0.22 0.38 -0.55 8.25 8.38 2or8A1 ILE 47 HA 0.32 0.51 1.00 -0.75 4.18 5.26 2or8A1 ILE 47 HB 0.29 -0.09 -0.00 -0.04 1.89 2.05 2or8A1 ILE 47 HG12 -0.05 -0.15 -0.71 -0.04 1.49 0.55 2or8A1 ILE 47 HG13 -0.12 -0.03 -0.20 -0.04 1.21 0.82 2or8A1 ILE 47 HG23 0.20 0.02 -0.07 -0.04 0.93 1.04 2or8A1 ILE 47 HD13 0.08 0.05 0.14 -0.04 0.88 1.11 2or8A1 TRP 48 H 0.39 0.47 0.42 -0.55 7.97 8.70 2or8A1 TRP 48 HA 0.08 0.29 0.97 -0.75 4.62 5.20 2or8A1 TRP 48 HB2 0.17 -0.06 0.03 -0.04 3.23 3.32 2or8A1 TRP 48 HB3 0.07 0.03 -0.04 -0.04 3.23 3.25 2or8A1 TRP 48 HD1 -0.43 -0.03 -0.15 -0.04 7.22 6.56 2or8A1 TRP 48 HE1 -0.17 0.00 -0.01 -0.04 10.20 9.98 2or8A1 TRP 48 HE3 -0.01 0.09 0.09 -0.04 7.59 7.73 2or8A1 TRP 48 HZ2 -0.08 -0.02 0.00 -0.04 7.44 7.31 2or8A1 TRP 48 HZ3 -0.06 -0.02 -0.12 -0.04 7.13 6.90 2or8A1 TRP 48 HH2 -0.07 -0.01 -0.04 -0.04 7.19 7.02 2or8A1 THR 49 H 0.40 0.52 0.40 -0.55 8.28 9.04 2or8A1 THR 49 HA 0.21 0.15 1.13 -0.75 4.39 5.13 2or8A1 THR 49 HB 0.14 -0.13 -0.02 -0.04 4.32 4.27 2or8A1 THR 49 HG23 0.18 0.03 -0.19 -0.04 1.22 1.20 2or8A1 ASN 50 H 0.13 0.36 0.27 -0.55 8.53 8.75 2or8A1 ASN 50 HA 0.09 0.21 0.81 -0.75 4.76 5.12 2or8A1 ASN 50 HB2 0.07 0.06 0.13 -0.04 2.88 3.09 2or8A1 ASN 50 HB3 0.08 0.04 0.04 -0.04 2.79 2.92 2or8A1 ASN 50 HD21 0.15 -0.01 -0.01 -0.04 7.03 7.11 2or8A1 ASN 50 HD22 0.10 0.07 -0.01 -0.04 7.74 7.86 2or8A1 GLY 51 H 0.08 -0.01 -0.07 -0.55 8.43 7.89 2or8A1 GLY 51 HA2 -0.00 0.32 0.21 -0.51 4.01 4.03 2or8A1 GLY 51 HA3 -0.15 0.22 0.70 -0.51 4.01 4.28 2or8A1 HIS 52 H 0.08 -0.02 -0.04 -0.55 8.41 7.89 2or8A1 HIS 52 HA 0.08 0.22 0.94 -0.75 4.63 5.12 2or8A1 HIS 52 HB2 0.06 -0.01 0.03 -0.04 3.26 3.30 2or8A1 HIS 52 HB3 0.05 0.01 0.02 -0.04 3.20 3.24 2or8A1 HIS 52 HD2 0.05 -0.01 0.00 -0.04 6.97 6.97 2or8A1 HIS 52 HE1 0.04 0.04 -0.06 -0.04 7.75 7.72 2or8A1 ARG 53 H 0.15 -0.01 0.18 -0.55 8.46 8.24 2or8A1 ARG 53 HA 0.11 0.22 0.82 -0.75 4.34 4.73 2or8A1 ARG 53 HB2 0.08 0.05 0.15 -0.04 1.90 2.13 2or8A1 ARG 53 HB3 0.10 0.03 -0.18 -0.04 1.80 1.71 2or8A1 ARG 53 HG2 0.11 -0.19 -0.06 -0.04 1.67 1.49 2or8A1 ARG 53 HG3 0.08 0.24 -0.14 -0.04 1.67 1.81 2or8A1 ARG 53 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 2or8A1 ARG 53 HD3 0.06 0.04 -0.04 -0.04 3.22 3.24 2or8A1 VAL 54 H 0.09 0.18 0.19 -0.55 8.24 8.15 2or8A1 VAL 54 HA 0.15 0.09 0.66 -0.75 4.13 4.28 2or8A1 VAL 54 HB 0.07 0.03 0.14 -0.04 2.12 2.32 2or8A1 VAL 54 HG13 0.12 0.01 -0.07 -0.04 0.97 0.99 2or8A1 VAL 54 HG23 0.08 -0.00 0.09 -0.04 0.95 1.08 2or8A1 THR 55 H 0.21 0.64 0.50 -0.55 8.28 9.09 2or8A1 THR 55 HA 0.10 0.19 0.88 -0.75 4.39 4.81 2or8A1 THR 55 HB 0.10 0.01 0.05 -0.04 4.32 4.44 2or8A1 THR 55 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 2or8A1 TYR 56 H 0.27 0.19 0.26 -0.55 8.29 8.46 2or8A1 TYR 56 HA 0.11 0.16 0.70 -0.75 4.56 4.78 2or8A1 TYR 56 HB2 0.16 0.09 -0.19 -0.04 3.06 3.08 2or8A1 TYR 56 HB3 0.38 -0.13 0.07 -0.04 2.98 3.26 2or8A1 TYR 56 HD2 0.14 -0.05 -0.32 -0.04 7.15 6.88 2or8A1 TYR 56 HE2 0.09 0.05 -0.21 -0.04 6.85 6.73 2or8A1 GLN 57 H -0.35 0.25 0.03 -0.55 8.47 7.86 2or8A1 GLN 57 HA 0.03 0.38 1.07 -0.75 4.36 5.10 2or8A1 GLN 57 HB2 0.05 0.16 0.15 -0.04 2.15 2.46 2or8A1 GLN 57 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.94 2or8A1 GLN 57 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.25 2or8A1 GLN 57 HG3 -0.07 -0.04 0.08 -0.04 2.39 2.32 2or8A1 GLN 57 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2or8A1 GLN 57 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.56 2or8A1 LYS 58 H 0.06 0.73 0.24 -0.55 8.42 8.89 2or8A1 LYS 58 HA -0.07 0.01 0.39 -0.75 4.32 3.89 2or8A1 LYS 58 HB2 0.23 0.14 0.21 -0.04 1.87 2.41 2or8A1 LYS 58 HB3 0.12 -0.01 0.31 -0.04 1.79 2.17 2or8A1 LYS 58 HG2 0.24 -0.04 -0.06 -0.04 1.46 1.57 2or8A1 LYS 58 HG3 0.16 -0.03 -0.21 -0.04 1.46 1.33 2or8A1 LYS 58 HD2 0.12 0.14 0.03 -0.04 1.69 1.95 2or8A1 LYS 58 HD3 0.12 -0.06 0.01 -0.04 1.68 1.71 2or8A1 LYS 58 HE2 0.12 -0.04 0.04 -0.04 2.99 3.07 2or8A1 LYS 58 HE3 0.11 -0.04 0.12 -0.04 2.99 3.14 2or8A1 SER 59 H 0.16 0.22 -0.34 -0.55 8.46 7.95 2or8A1 SER 59 HA 0.00 0.12 0.55 -0.75 4.49 4.40 2or8A1 SER 59 HB2 0.06 0.21 -0.04 -0.04 3.95 4.14 2or8A1 SER 59 HB3 0.06 -0.03 -0.09 -0.04 3.93 3.83 2or8A1 SER 60 H -0.05 0.19 0.13 -0.55 8.46 8.19 2or8A1 SER 60 HA -0.04 0.16 0.41 -0.75 4.49 4.27 2or8A1 SER 60 HB2 -0.05 0.03 0.13 -0.04 3.95 4.02 2or8A1 SER 60 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 2or8A1 ARG 61 H -0.23 0.02 -0.54 -0.55 8.46 7.17 2or8A1 ARG 61 HA -0.18 0.13 0.60 -0.75 4.34 4.13 2or8A1 ARG 61 HB2 -0.52 -0.03 -0.02 -0.04 1.90 1.29 2or8A1 ARG 61 HB3 -0.40 0.03 0.08 -0.04 1.80 1.47 2or8A1 ARG 61 HG2 -0.15 0.01 -0.03 -0.04 1.67 1.46 2or8A1 ARG 61 HG3 -0.17 -0.08 -0.03 -0.04 1.67 1.35 2or8A1 ARG 61 HD2 -0.16 0.43 0.04 -0.04 3.22 3.50 2or8A1 ARG 61 HD3 -0.12 -0.05 -0.01 -0.04 3.22 3.00 2or8A1 TYR 62 H -0.09 0.40 -0.31 -0.55 8.29 7.74 2or8A1 TYR 62 HA -0.15 0.22 0.91 -0.75 4.56 4.79 2or8A1 TYR 62 HB2 -0.06 0.06 0.16 -0.04 3.06 3.18 2or8A1 TYR 62 HB3 -0.14 -0.04 -0.08 -0.04 2.98 2.68 2or8A1 TYR 62 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.93 2or8A1 TYR 62 HE2 0.00 0.03 -0.11 -0.04 6.85 6.73 2or8A1 ASN 63 H -0.07 0.54 0.27 -0.55 8.53 8.72 2or8A1 ASN 63 HA -0.02 0.14 0.87 -0.75 4.76 4.99 2or8A1 ASN 63 HB2 -0.06 -0.00 -0.05 -0.04 2.88 2.73 2or8A1 ASN 63 HB3 -0.04 -0.01 -0.08 -0.04 2.79 2.62 2or8A1 ASN 63 HD21 -0.06 0.26 -0.09 -0.04 7.03 7.10 2or8A1 ASN 63 HD22 -0.06 -0.06 -0.16 -0.04 7.74 7.42 2or8A1 LEU 64 H -0.02 0.20 0.09 -0.55 8.37 8.09 2or8A1 LEU 64 HA -0.06 0.42 0.84 -0.75 4.35 4.79 2or8A1 LEU 64 HB2 0.04 -0.08 0.17 -0.04 1.64 1.73 2or8A1 LEU 64 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 2or8A1 LEU 64 HG 0.09 0.20 -0.41 -0.04 1.64 1.48 2or8A1 LEU 64 HD13 -0.12 -0.02 -0.36 -0.04 0.93 0.39 2or8A1 LEU 64 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.92 2or8A1 LYS 65 H -0.05 0.25 -0.00 -0.55 8.42 8.06 2or8A1 LYS 65 HA -0.05 0.21 0.81 -0.75 4.32 4.54 2or8A1 LYS 65 HB2 -0.06 0.01 -0.00 -0.04 1.87 1.78 2or8A1 LYS 65 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.79 2or8A1 LYS 65 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 2or8A1 LYS 65 HG3 -0.05 -0.05 -0.22 -0.04 1.46 1.10 2or8A1 LYS 65 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2or8A1 LYS 65 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 2or8A1 LYS 65 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 2or8A1 LYS 65 HE3 -0.05 -0.01 -0.09 -0.04 2.99 2.80 2or8A1 GLY 66 H -0.02 0.07 -0.25 -0.55 8.43 7.68 2or8A1 GLY 66 HA2 -0.13 0.17 0.68 -0.51 4.01 4.22 2or8A1 GLY 66 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.73 2or8A1 HIS 67 H 0.05 0.13 0.10 -0.55 8.41 8.15 2or8A1 HIS 67 HA 0.04 0.17 0.65 -0.75 4.63 4.73 2or8A1 HIS 67 HB2 0.01 -0.03 0.25 -0.04 3.26 3.45 2or8A1 HIS 67 HB3 0.02 -0.01 0.12 -0.04 3.20 3.29 2or8A1 HIS 67 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 2or8A1 HIS 67 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2or8A1 ILE 68 H 0.07 0.42 0.17 -0.55 8.25 8.36 2or8A1 ILE 68 HA 0.10 0.17 0.18 -0.75 4.18 3.88 2or8A1 ILE 68 HB 0.11 0.19 0.07 -0.04 1.89 2.21 2or8A1 ILE 68 HG12 0.10 0.02 -0.03 -0.04 1.49 1.54 2or8A1 ILE 68 HG13 0.06 0.19 0.09 -0.04 1.21 1.51 2or8A1 ILE 68 HG23 0.12 0.01 -0.39 -0.04 0.93 0.63 2or8A1 ILE 68 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 2or8A1 SER 69 H 0.12 0.10 -0.07 -0.55 8.46 8.06 2or8A1 SER 69 HA 0.06 0.29 0.58 -0.75 4.49 4.67 2or8A1 SER 69 HB2 0.19 0.01 0.13 -0.04 3.95 4.24 2or8A1 SER 69 HB3 0.25 -0.01 0.18 -0.04 3.93 4.31 2or8A1 GLU 70 H 0.08 0.30 -0.47 -0.55 8.60 7.96 2or8A1 GLU 70 HA -0.01 0.15 0.73 -0.75 4.29 4.41 2or8A1 GLU 70 HB2 0.06 0.05 0.15 -0.04 2.09 2.31 2or8A1 GLU 70 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.02 2or8A1 GLU 70 HG2 0.05 -0.09 -0.01 -0.04 2.34 2.25 2or8A1 GLU 70 HG3 -0.11 -0.01 0.04 -0.04 2.34 2.21 2or8A1 GLY 71 H -0.02 0.26 -0.18 -0.55 8.43 7.93 2or8A1 GLY 71 HA2 -0.60 0.07 0.23 -0.51 4.01 3.20 2or8A1 GLY 71 HA3 -0.38 0.27 0.91 -0.51 4.01 4.30 2or8A1 ASP 72 H 0.03 0.28 -0.01 -0.55 8.40 8.15 2or8A1 ASP 72 HA 0.07 0.13 0.69 -0.75 4.63 4.77 2or8A1 ASP 72 HB2 0.07 0.05 0.02 -0.04 2.71 2.81 2or8A1 ASP 72 HB3 0.08 -0.14 -0.00 -0.04 2.70 2.59 2or8A1 VAL 73 H 0.17 0.57 0.29 -0.55 8.24 8.72 2or8A1 VAL 73 HA 0.19 0.14 0.79 -0.75 4.13 4.50 2or8A1 VAL 73 HB 0.30 -0.07 0.04 -0.04 2.12 2.35 2or8A1 VAL 73 HG13 0.24 -0.01 -0.26 -0.04 0.97 0.90 2or8A1 VAL 73 HG23 0.19 0.01 -0.21 -0.04 0.95 0.90 2or8A1 SER 74 H 0.14 -0.01 -0.27 -0.55 8.46 7.77 2or8A1 SER 74 HA 0.30 0.15 0.54 -0.75 4.49 4.72 2or8A1 SER 74 HB2 0.02 -0.08 -0.02 -0.04 3.95 3.83 2or8A1 SER 74 HB3 -0.00 0.12 -0.20 -0.04 3.93 3.81 2or8A1 LEU 75 H -0.45 0.37 0.27 -0.55 8.37 8.01 2or8A1 LEU 75 HA -0.55 0.14 0.61 -0.75 4.35 3.80 2or8A1 LEU 75 HB2 -3.00 0.03 0.01 -0.04 1.64 -1.36 2or8A1 LEU 75 HB3 -1.77 -0.02 0.12 -0.04 1.64 -0.08 2or8A1 LEU 75 HG -0.59 -0.01 -0.39 -0.04 1.64 0.61 2or8A1 LEU 75 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.24 2or8A1 LEU 75 HD23 -0.85 -0.00 -0.13 -0.04 0.89 -0.13 2or8A1 THR 76 H -0.26 0.52 0.29 -0.55 8.28 8.28 2or8A1 THR 76 HA -0.20 0.26 1.07 -0.75 4.39 4.76 2or8A1 THR 76 HB -0.11 0.06 0.15 -0.04 4.32 4.37 2or8A1 THR 76 HG23 -0.09 -0.01 -0.33 -0.04 1.22 0.75 2or8A1 ILE 77 H -0.17 0.53 0.18 -0.55 8.25 8.24 2or8A1 ILE 77 HA -0.12 0.38 0.83 -0.75 4.18 4.52 2or8A1 ILE 77 HB -0.12 -0.09 0.13 -0.04 1.89 1.76 2or8A1 ILE 77 HG12 0.18 0.01 -0.13 -0.04 1.49 1.51 2or8A1 ILE 77 HG13 -0.23 -0.05 -0.14 -0.04 1.21 0.76 2or8A1 ILE 77 HG23 -0.13 0.02 -0.20 -0.04 0.93 0.58 2or8A1 ILE 77 HD13 -0.29 -0.00 -0.12 -0.04 0.88 0.43 2or8A1 GLU 78 H -0.15 0.59 0.25 -0.55 8.60 8.75 2or8A1 GLU 78 HA -0.08 -0.05 0.45 -0.75 4.29 3.85 2or8A1 GLU 78 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.02 2or8A1 GLU 78 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.83 2or8A1 GLU 78 HG2 -0.10 0.12 -0.00 -0.04 2.34 2.32 2or8A1 GLU 78 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.22 2or8A1 ASN 79 H -0.06 0.07 0.00 -0.55 8.53 8.00 2or8A1 ASN 79 HA -0.06 0.03 -0.03 -0.75 4.76 3.95 2or8A1 ASN 79 HB2 -0.07 0.10 -0.02 -0.04 2.88 2.85 2or8A1 ASN 79 HB3 -0.06 -0.02 0.05 -0.04 2.79 2.72 2or8A1 ASN 79 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.93 2or8A1 ASN 79 HD22 -0.08 -0.02 0.04 -0.04 7.74 7.64 2or8A1 SER 80 H -0.03 0.32 -0.18 -0.55 8.46 8.02 2or8A1 SER 80 HA -0.04 0.12 0.29 -0.75 4.49 4.10 2or8A1 SER 80 HB2 -0.02 -0.02 -0.07 -0.04 3.95 3.80 2or8A1 SER 80 HB3 -0.04 0.01 -0.00 -0.04 3.93 3.86 2or8A1 VAL 81 H -0.01 0.21 0.17 -0.55 8.24 8.07 2or8A1 VAL 81 HA -0.00 0.16 0.76 -0.75 4.13 4.29 2or8A1 VAL 81 HB 0.00 -0.12 0.13 -0.04 2.12 2.08 2or8A1 VAL 81 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 2or8A1 VAL 81 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.87 2or8A1 GLU 82 H 0.01 0.18 0.14 -0.55 8.60 8.39 2or8A1 GLU 82 HA 0.02 0.37 0.51 -0.75 4.29 4.43 2or8A1 GLU 82 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 2or8A1 GLU 82 HB3 0.02 0.06 0.11 -0.04 1.99 2.13 2or8A1 GLU 82 HG2 0.01 0.03 0.10 -0.04 2.34 2.44 2or8A1 GLU 82 HG3 0.02 0.13 0.15 -0.04 2.34 2.59 2or8A1 SER 83 H 0.02 -0.02 -0.37 -0.55 8.46 7.54 2or8A1 SER 83 HA 0.03 0.10 0.35 -0.75 4.49 4.22 2or8A1 SER 83 HB2 0.01 -0.10 0.01 -0.04 3.95 3.83 2or8A1 SER 83 HB3 0.03 0.07 -0.13 -0.04 3.93 3.87 2or8A1 ASP 84 H 0.05 0.39 -0.30 -0.55 8.40 7.99 2or8A1 ASP 84 HA 0.16 0.12 0.50 -0.75 4.63 4.65 2or8A1 ASP 84 HB2 0.04 0.03 0.00 -0.04 2.71 2.75 2or8A1 ASP 84 HB3 0.10 -0.01 -0.03 -0.04 2.70 2.72 2or8A1 SER 85 H 0.07 0.27 -0.21 -0.55 8.46 8.04 2or8A1 SER 85 HA 0.13 -0.01 0.21 -0.75 4.49 4.07 2or8A1 SER 85 HB2 0.05 0.05 0.13 -0.04 3.95 4.15 2or8A1 SER 85 HB3 0.06 0.06 0.20 -0.04 3.93 4.21 2or8A1 GLY 86 H 0.15 0.43 0.41 -0.55 8.43 8.87 2or8A1 GLY 86 HA2 0.03 -0.04 0.35 -0.51 4.01 3.83 2or8A1 GLY 86 HA3 -0.02 0.17 0.71 -0.51 4.01 4.36 2or8A1 LEU 87 H -0.12 0.08 0.22 -0.55 8.37 8.01 2or8A1 LEU 87 HA -0.00 0.40 0.96 -0.75 4.35 4.96 2or8A1 LEU 87 HB2 -0.15 -0.17 0.03 -0.04 1.64 1.30 2or8A1 LEU 87 HB3 -0.21 0.07 -0.10 -0.04 1.64 1.36 2or8A1 LEU 87 HG -0.07 -0.05 0.05 -0.04 1.64 1.53 2or8A1 LEU 87 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.76 2or8A1 LEU 87 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.50 2or8A1 TYR 88 H 0.20 0.57 0.46 -0.55 8.29 8.97 2or8A1 TYR 88 HA 0.07 0.25 1.03 -0.75 4.56 5.16 2or8A1 TYR 88 HB2 0.19 -0.09 0.03 -0.04 3.06 3.14 2or8A1 TYR 88 HB3 0.27 -0.01 0.01 -0.04 2.98 3.21 2or8A1 TYR 88 HD2 0.02 -0.03 -0.25 -0.04 7.15 6.85 2or8A1 TYR 88 HE2 -0.01 0.05 -0.13 -0.04 6.85 6.72 2or8A1 CYS 89 H 0.20 0.77 0.38 -0.55 8.50 9.29 2or8A1 CYS 89 HA 0.07 0.27 1.22 -0.75 4.58 5.39 2or8A1 CYS 89 HB2 -0.06 0.02 -0.23 -0.04 2.97 2.67 2or8A1 CYS 89 HB3 -0.05 -0.01 -0.03 -0.04 2.97 2.84 2or8A1 CYS 90 H -0.14 0.78 0.36 -0.55 8.50 8.94 2or8A1 CYS 90 HA -1.28 0.17 0.98 -0.75 4.58 3.70 2or8A1 CYS 90 HB2 -1.81 -0.03 -0.04 -0.04 2.97 1.05 2or8A1 CYS 90 HB3 -0.23 0.01 0.16 -0.04 2.97 2.87 2or8A1 ARG 91 H -0.57 0.54 0.27 -0.55 8.46 8.14 2or8A1 ARG 91 HA -0.26 0.42 1.09 -0.75 4.34 4.84 2or8A1 ARG 91 HB2 -0.29 -0.02 -0.21 -0.04 1.90 1.34 2or8A1 ARG 91 HB3 -0.34 -0.14 0.03 -0.04 1.80 1.30 2or8A1 ARG 91 HG2 -0.20 0.06 -0.28 -0.04 1.67 1.20 2or8A1 ARG 91 HG3 -0.20 0.05 -0.25 -0.04 1.67 1.22 2or8A1 ARG 91 HD2 -0.19 -0.08 -0.29 -0.04 3.22 2.62 2or8A1 ARG 91 HD3 -0.17 -0.05 -0.18 -0.04 3.22 2.79 2or8A1 VAL 92 H -0.21 0.74 0.25 -0.55 8.24 8.47 2or8A1 VAL 92 HA -0.27 0.23 1.06 -0.75 4.13 4.39 2or8A1 VAL 92 HB -0.19 -0.05 0.15 -0.04 2.12 1.99 2or8A1 VAL 92 HG13 -0.69 0.01 -0.25 -0.04 0.97 -0.00 2or8A1 VAL 92 HG23 -0.16 0.00 -0.29 -0.04 0.95 0.46 2or8A1 GLU 93 H -0.16 0.57 0.18 -0.55 8.60 8.65 2or8A1 GLU 93 HA -0.10 0.00 0.58 -0.75 4.29 4.02 2or8A1 GLU 93 HB2 -0.02 -0.04 0.20 -0.04 2.09 2.19 2or8A1 GLU 93 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 2or8A1 GLU 93 HG2 -0.03 -0.04 -0.10 -0.04 2.34 2.12 2or8A1 GLU 93 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.27 2or8A1 ILE 94 H -0.09 0.17 0.26 -0.55 8.25 8.05 2or8A1 ILE 94 HA -0.07 0.16 0.72 -0.75 4.18 4.24 2or8A1 ILE 94 HB 0.00 0.03 0.07 -0.04 1.89 1.95 2or8A1 ILE 94 HG12 -0.06 -0.21 0.25 -0.04 1.49 1.43 2or8A1 ILE 94 HG13 -0.03 0.08 -0.11 -0.04 1.21 1.11 2or8A1 ILE 94 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2or8A1 ILE 94 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 2or8A1 PRO 95 HA 0.03 -0.03 0.36 -0.51 4.44 4.29 2or8A1 PRO 95 HB2 0.02 0.00 0.04 -0.04 2.28 2.30 2or8A1 PRO 95 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2or8A1 PRO 95 HG2 -0.04 0.04 0.09 -0.04 2.03 2.09 2or8A1 PRO 95 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2or8A1 PRO 95 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2or8A1 PRO 95 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 2or8A1 GLY 96 H 0.10 0.03 0.11 -0.55 8.43 8.12 2or8A1 GLY 96 HA2 0.16 -0.06 0.36 -0.51 4.01 3.95 2or8A1 GLY 96 HA3 0.10 0.30 0.82 -0.51 4.01 4.72 2or8A1 TRP 97 H 0.33 0.15 0.13 -0.55 7.97 8.04 2or8A1 TRP 97 HA 0.08 0.04 0.69 -0.75 4.62 4.68 2or8A1 TRP 97 HB2 0.03 -0.03 0.12 -0.04 3.23 3.31 2or8A1 TRP 97 HB3 0.05 0.06 0.08 -0.04 3.23 3.38 2or8A1 TRP 97 HD1 0.01 0.03 -0.07 -0.04 7.22 7.16 2or8A1 TRP 97 HE1 -0.06 0.01 -0.01 -0.04 10.20 10.09 2or8A1 TRP 97 HE3 0.03 -0.03 -0.08 -0.04 7.59 7.47 2or8A1 TRP 97 HZ2 -0.03 0.00 0.00 -0.04 7.44 7.37 2or8A1 TRP 97 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 2or8A1 TRP 97 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.14 2or8A1 PHE 98 H -0.28 0.13 0.18 -0.55 8.34 7.82 2or8A1 PHE 98 HA -0.22 -0.01 0.32 -0.75 4.62 3.96 2or8A1 PHE 98 HB2 -0.21 -0.08 -0.06 -0.04 3.15 2.75 2or8A1 PHE 98 HB3 -0.04 0.09 0.18 -0.04 3.06 3.25 2or8A1 PHE 98 HD2 -0.17 -0.03 0.07 -0.04 7.28 7.11 2or8A1 PHE 98 HE2 -0.09 -0.05 -0.04 -0.04 7.38 7.16 2or8A1 PHE 98 HZ -0.06 -0.13 -0.20 -0.04 7.32 6.88 2or8A1 ASN 99 H -0.07 0.09 -0.29 -0.55 8.53 7.72 2or8A1 ASN 99 HA -0.07 0.19 0.67 -0.75 4.76 4.79 2or8A1 ASN 99 HB2 0.06 -0.01 -0.52 -0.04 2.88 2.37 2or8A1 ASN 99 HB3 0.01 0.21 -0.21 -0.04 2.79 2.76 2or8A1 ASN 99 HD21 0.03 -0.11 0.01 -0.04 7.03 6.92 2or8A1 ASN 99 HD22 0.03 0.50 0.07 -0.04 7.74 8.30 2or8A1 ASP 100 H -0.21 0.03 -0.06 -0.55 8.40 7.62 2or8A1 ASP 100 HA -0.11 0.06 0.60 -0.75 4.63 4.43 2or8A1 ASP 100 HB2 -0.20 0.01 -0.08 -0.04 2.71 2.40 2or8A1 ASP 100 HB3 -0.16 0.02 -0.22 -0.04 2.70 2.30 2or8A1 GLN 101 H -0.12 0.52 0.34 -0.55 8.47 8.66 2or8A1 GLN 101 HA -0.08 0.11 0.61 -0.75 4.36 4.25 2or8A1 GLN 101 HB2 -0.04 0.03 0.16 -0.04 2.15 2.26 2or8A1 GLN 101 HB3 -0.10 -0.07 0.28 -0.04 2.02 2.08 2or8A1 GLN 101 HG2 -0.08 -0.01 -0.31 -0.04 2.40 1.96 2or8A1 GLN 101 HG3 -0.04 0.04 -0.01 -0.04 2.39 2.34 2or8A1 GLN 101 HE21 0.10 0.30 -0.05 -0.04 6.97 7.28 2or8A1 GLN 101 HE22 -0.02 -0.07 -0.14 -0.04 7.69 7.42 2or8A1 LYS 102 H -0.10 0.25 0.22 -0.55 8.42 8.24 2or8A1 LYS 102 HA -0.16 0.24 1.06 -0.75 4.32 4.70 2or8A1 LYS 102 HB2 -0.11 0.03 0.08 -0.04 1.87 1.83 2or8A1 LYS 102 HB3 -0.12 -0.05 -0.10 -0.04 1.79 1.48 2or8A1 LYS 102 HG2 -0.17 -0.08 -0.32 -0.04 1.46 0.85 2or8A1 LYS 102 HG3 -0.17 0.19 -0.28 -0.04 1.46 1.16 2or8A1 LYS 102 HD2 -0.14 -0.06 -0.29 -0.04 1.69 1.16 2or8A1 LYS 102 HD3 -0.20 -0.02 -0.29 -0.04 1.68 1.13 2or8A1 LYS 102 HE2 -0.19 0.02 -0.07 -0.04 2.99 2.72 2or8A1 LYS 102 HE3 -0.11 -0.04 -0.07 -0.04 2.99 2.73 2or8A1 VAL 103 H -0.16 0.51 0.29 -0.55 8.24 8.33 2or8A1 VAL 103 HA -0.16 0.17 0.96 -0.75 4.13 4.35 2or8A1 VAL 103 HB -0.13 -0.03 0.13 -0.04 2.12 2.05 2or8A1 VAL 103 HG13 -0.66 0.00 -0.08 -0.04 0.97 0.19 2or8A1 VAL 103 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 2or8A1 THR 104 H -0.14 0.24 0.25 -0.55 8.28 8.09 2or8A1 THR 104 HA -0.03 0.31 1.15 -0.75 4.39 5.06 2or8A1 THR 104 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2or8A1 THR 104 HG23 -0.56 0.02 -0.07 -0.04 1.22 0.56 2or8A1 PHE 105 H 0.30 0.97 0.52 -0.55 8.34 9.58 2or8A1 PHE 105 HA 0.08 0.27 1.14 -0.75 4.62 5.35 2or8A1 PHE 105 HB2 0.22 -0.08 0.05 -0.04 3.15 3.30 2or8A1 PHE 105 HB3 0.11 0.03 -0.03 -0.04 3.06 3.13 2or8A1 PHE 105 HD2 0.13 0.08 -0.16 -0.04 7.28 7.30 2or8A1 PHE 105 HE2 -0.01 0.05 -0.09 -0.04 7.38 7.28 2or8A1 PHE 105 HZ 0.13 0.09 -0.17 -0.04 7.32 7.33 2or8A1 SER 106 H 0.22 0.76 0.28 -0.55 8.46 9.17 2or8A1 SER 106 HA 0.10 0.16 0.84 -0.75 4.49 4.83 2or8A1 SER 106 HB2 0.22 -0.02 -0.06 -0.04 3.95 4.05 2or8A1 SER 106 HB3 0.21 0.02 0.07 -0.04 3.93 4.19 2or8A1 LEU 107 H 0.22 0.76 0.28 -0.55 8.37 9.08 2or8A1 LEU 107 HA 0.09 0.26 0.93 -0.75 4.35 4.88 2or8A1 LEU 107 HB2 0.11 -0.01 -0.05 -0.04 1.64 1.65 2or8A1 LEU 107 HB3 0.19 0.02 -0.02 -0.04 1.64 1.80 2or8A1 LEU 107 HG -0.12 -0.03 -0.21 -0.04 1.64 1.24 2or8A1 LEU 107 HD13 -0.20 -0.01 -0.29 -0.04 0.93 0.39 2or8A1 LEU 107 HD23 0.00 0.01 -0.29 -0.04 0.89 0.57 2or8A1 GLN 108 H 0.05 0.53 0.31 -0.55 8.47 8.81 2or8A1 GLN 108 HA 0.06 0.11 0.92 -0.75 4.36 4.69 2or8A1 GLN 108 HB2 0.04 0.00 0.19 -0.04 2.15 2.34 2or8A1 GLN 108 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 2or8A1 GLN 108 HG2 0.06 0.12 -0.24 -0.04 2.40 2.30 2or8A1 GLN 108 HG3 0.06 0.04 -0.21 -0.04 2.39 2.24 2or8A1 GLN 108 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 2or8A1 GLN 108 HE22 0.05 0.03 -0.05 -0.04 7.69 7.67 2or8A1 VAL 109 H 0.04 0.22 0.07 -0.55 8.24 8.02 2or8A1 VAL 109 HA 0.02 0.51 0.98 -0.75 4.13 4.88 2or8A1 VAL 109 HB 0.02 0.04 -0.15 -0.04 2.12 2.00 2or8A1 VAL 109 HG13 0.01 -0.05 -0.64 -0.04 0.97 0.25 2or8A1 VAL 109 HG23 0.01 -0.02 -0.30 -0.04 0.95 0.60 2or8A1 LYS 110 H 0.02 0.46 0.22 -0.55 8.42 8.56 2or8A1 LYS 110 HA 0.02 0.18 0.96 -0.75 4.32 4.72 2or8A1 LYS 110 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 2or8A1 LYS 110 HB3 0.01 0.11 0.06 -0.04 1.79 1.93 2or8A1 LYS 110 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 2or8A1 LYS 110 HG3 0.02 -0.08 -0.29 -0.04 1.46 1.07 2or8A1 LYS 110 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 2or8A1 LYS 110 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2or8A1 LYS 110 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2or8A1 LYS 110 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2or8A1 PRO 111 HA 0.02 -0.02 0.55 -0.51 4.44 4.48 2or8A1 PRO 111 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 2or8A1 PRO 111 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 2or8A1 PRO 111 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2or8A1 PRO 111 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 2or8A1 PRO 111 HD2 0.01 0.13 0.19 -0.04 3.68 3.98 2or8A1 PRO 111 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 2or8A1 GLU 112 H 0.04 0.14 0.20 -0.55 8.60 8.44 2or8A1 GLU 112 HA 0.01 0.12 0.49 -0.75 4.29 4.16 2or8A1 GLU 112 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 2or8A1 GLU 112 HB3 0.08 -0.00 0.15 -0.04 1.99 2.17 2or8A1 GLU 112 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.06 2or8A1 GLU 112 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2or8A1 LEU 113 H 0.02 0.09 -0.11 -0.55 8.37 7.82 2or8A1 LEU 113 HA 0.01 0.19 0.79 -0.75 4.35 4.59 2or8A1 LEU 113 HB2 0.02 0.06 -0.10 -0.04 1.64 1.57 2or8A1 LEU 113 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 2or8A1 LEU 113 HG 0.01 -0.01 -0.48 -0.04 1.64 1.12 2or8A1 LEU 113 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 2or8A1 LEU 113 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2or8A1 VAL 114 H 0.01 0.24 0.01 -0.55 8.24 7.94 2or8A1 VAL 114 HA 0.01 0.19 0.90 -0.75 4.13 4.47 2or8A1 VAL 114 HB 0.01 -0.01 0.14 -0.04 2.12 2.21 2or8A1 VAL 114 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2or8A1 VAL 114 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2or8A1 PRO 115 HA 0.00 0.03 0.55 -0.51 4.44 4.51 2or8A1 PRO 115 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2or8A1 PRO 115 HB3 0.00 0.05 -0.10 -0.04 2.02 1.94 2or8A1 PRO 115 HG2 0.00 0.05 0.02 -0.04 2.03 2.07 2or8A1 PRO 115 HG3 0.00 -0.00 -0.01 -0.04 2.03 1.98 2or8A1 PRO 115 HD2 0.00 0.17 0.13 -0.04 3.68 3.95 2or8A1 PRO 115 HD3 0.01 0.08 -0.47 -0.04 3.65 3.23 2or8A1 ARG 116 H 0.00 0.07 0.05 -0.55 8.46 8.03 2or8A1 ARG 116 HA 0.00 0.10 0.11 -0.75 4.34 3.80 2or8A1 ARG 116 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 2or8A1 ARG 116 HB3 0.00 -0.00 0.05 -0.04 1.80 1.81 2or8A1 ARG 116 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 2or8A1 ARG 116 HG3 0.00 0.02 0.04 -0.04 1.67 1.70 2or8A1 ARG 116 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 2or8A1 ARG 116 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19