============================================================================= 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 -14.809 30.172 24.911 -99.200 -91.000 HIS 13 0.900 -32.360 13.066 22.372 -99.200 -91.000 TYR 21 0.840 -3.552 12.030 24.940 -99.200 -91.000 TYR 24 0.840 3.941 12.813 19.378 -99.200 -91.000 TRP 32 1.040 -13.080 15.592 30.025 -99.200 -91.000 TRP6 32 1.020 -13.907 17.023 28.334 -99.200 -91.000 TRP 48 1.040 -8.188 14.915 38.248 -99.200 -91.000 TRP6 48 1.020 -6.191 15.506 37.120 -99.200 -91.000 HIS 52 0.900 -3.574 3.085 32.802 -99.200 -91.000 TYR 56 0.840 -13.386 13.354 41.038 -99.200 -91.000 TYR 62 0.840 -20.604 15.230 34.661 -99.200 -91.000 HIS 67 0.900 -11.874 2.336 21.058 -99.200 -91.000 TYR 88 0.840 -19.370 21.175 30.477 -99.200 -91.000 TRP 97 1.040 7.991 24.184 34.348 -99.200 -91.000 TRP6 97 1.020 8.149 22.615 36.107 -99.200 -91.000 PHE 98 1.000 1.391 26.428 33.930 -99.200 -91.000 PHE 105 1.000 -14.526 20.631 24.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or8B1 MET 1 HA -0.04 -0.03 0.21 -0.75 4.52 3.91 2or8B1 MET 1 HB2 -0.09 -0.05 0.10 -0.04 2.15 2.08 2or8B1 MET 1 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.94 2or8B1 MET 1 HG2 -0.04 -0.00 0.04 -0.04 2.63 2.59 2or8B1 MET 1 HG3 -0.05 -0.01 0.06 -0.04 2.56 2.53 2or8B1 MET 1 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 2or8B1 ASP 2 H -0.11 0.19 0.10 -0.55 8.40 8.04 2or8B1 ASP 2 HA -0.08 0.11 0.68 -0.75 4.63 4.58 2or8B1 ASP 2 HB2 -0.22 -0.06 -0.15 -0.04 2.71 2.23 2or8B1 ASP 2 HB3 -0.49 -0.03 -0.23 -0.04 2.70 1.91 2or8B1 SER 3 H -0.05 0.22 0.10 -0.55 8.46 8.18 2or8B1 SER 3 HA -0.10 0.16 1.02 -0.75 4.49 4.82 2or8B1 SER 3 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 2or8B1 SER 3 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 2or8B1 TYR 4 H -0.01 0.17 0.15 -0.55 8.29 8.05 2or8B1 TYR 4 HA -0.08 0.24 0.93 -0.75 4.56 4.89 2or8B1 TYR 4 HB2 -0.01 -0.04 -0.04 -0.04 3.06 2.94 2or8B1 TYR 4 HB3 0.00 0.08 -0.16 -0.04 2.98 2.86 2or8B1 TYR 4 HD2 -0.01 0.05 -0.23 -0.04 7.15 6.92 2or8B1 TYR 4 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.71 2or8B1 VAL 5 H -0.10 0.62 0.42 -0.55 8.24 8.62 2or8B1 VAL 5 HA -0.01 0.12 0.76 -0.75 4.13 4.25 2or8B1 VAL 5 HB -0.62 0.02 0.14 -0.04 2.12 1.62 2or8B1 VAL 5 HG13 0.18 -0.02 -0.23 -0.04 0.97 0.87 2or8B1 VAL 5 HG23 -0.22 0.01 0.00 -0.04 0.95 0.71 2or8B1 GLU 6 H 0.07 0.19 0.19 -0.55 8.60 8.50 2or8B1 GLU 6 HA 0.13 0.21 1.11 -0.75 4.29 4.98 2or8B1 GLU 6 HB2 0.06 -0.04 0.14 -0.04 2.09 2.22 2or8B1 GLU 6 HB3 0.07 0.06 -0.00 -0.04 1.99 2.08 2or8B1 GLU 6 HG2 0.12 0.03 -0.04 -0.04 2.34 2.40 2or8B1 GLU 6 HG3 0.09 0.02 -0.11 -0.04 2.34 2.29 2or8B1 VAL 7 H 0.12 0.53 0.26 -0.55 8.24 8.60 2or8B1 VAL 7 HA 0.07 0.22 1.03 -0.75 4.13 4.70 2or8B1 VAL 7 HB 0.03 -0.11 -0.04 -0.04 2.12 1.96 2or8B1 VAL 7 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 2or8B1 VAL 7 HG23 0.11 0.01 -0.10 -0.04 0.95 0.93 2or8B1 LYS 8 H 0.02 0.25 0.20 -0.55 8.42 8.34 2or8B1 LYS 8 HA 0.01 0.23 0.97 -0.75 4.32 4.78 2or8B1 LYS 8 HB2 0.00 -0.04 0.13 -0.04 1.87 1.93 2or8B1 LYS 8 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 2or8B1 LYS 8 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2or8B1 LYS 8 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2or8B1 LYS 8 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 2or8B1 LYS 8 HD3 0.03 0.11 0.12 -0.04 1.68 1.89 2or8B1 LYS 8 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2or8B1 LYS 8 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2or8B1 GLY 9 H -0.01 0.59 0.25 -0.55 8.43 8.71 2or8B1 GLY 9 HA2 -0.04 0.19 0.86 -0.51 4.01 4.51 2or8B1 GLY 9 HA3 -0.03 -0.02 0.14 -0.51 4.01 3.58 2or8B1 VAL 10 H -0.07 0.23 0.04 -0.55 8.24 7.89 2or8B1 VAL 10 HA -0.08 0.32 0.97 -0.75 4.13 4.59 2or8B1 VAL 10 HB -0.32 -0.03 0.07 -0.04 2.12 1.80 2or8B1 VAL 10 HG13 -0.64 -0.03 -0.13 -0.04 0.97 0.14 2or8B1 VAL 10 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.68 2or8B1 VAL 11 H -0.02 0.46 0.03 -0.55 8.24 8.16 2or8B1 VAL 11 HA 0.02 0.08 0.12 -0.75 4.13 3.59 2or8B1 VAL 11 HB 0.02 -0.11 0.08 -0.04 2.12 2.06 2or8B1 VAL 11 HG13 0.02 0.03 -0.04 -0.04 0.97 0.93 2or8B1 VAL 11 HG23 0.00 0.01 -0.31 -0.04 0.95 0.61 2or8B1 GLY 12 H 0.04 0.73 0.23 -0.55 8.43 8.88 2or8B1 GLY 12 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 2or8B1 GLY 12 HA3 0.07 0.08 0.63 -0.51 4.01 4.28 2or8B1 HIS 13 H 0.24 0.55 -0.32 -0.55 8.41 8.34 2or8B1 HIS 13 HA -0.04 0.16 0.92 -0.75 4.63 4.93 2or8B1 HIS 13 HB2 -0.03 0.05 0.07 -0.04 3.26 3.31 2or8B1 HIS 13 HB3 -0.03 0.05 0.09 -0.04 3.20 3.27 2or8B1 HIS 13 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 2or8B1 HIS 13 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2or8B1 PRO 14 HA -0.05 0.29 0.64 -0.51 4.44 4.81 2or8B1 PRO 14 HB2 -0.06 0.04 -0.10 -0.04 2.28 2.12 2or8B1 PRO 14 HB3 -0.05 -0.09 0.08 -0.04 2.02 1.92 2or8B1 PRO 14 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2or8B1 PRO 14 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2or8B1 PRO 14 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 2or8B1 PRO 14 HD3 -0.05 0.12 0.22 -0.04 3.65 3.89 2or8B1 VAL 15 H -0.09 0.49 0.28 -0.55 8.24 8.38 2or8B1 VAL 15 HA -0.05 0.19 0.93 -0.75 4.13 4.44 2or8B1 VAL 15 HB -0.05 -0.04 -0.12 -0.04 2.12 1.87 2or8B1 VAL 15 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.78 2or8B1 VAL 15 HG23 -0.09 0.02 -0.23 -0.04 0.95 0.61 2or8B1 THR 16 H -0.08 0.21 0.13 -0.55 8.28 7.99 2or8B1 THR 16 HA -0.19 0.34 1.23 -0.75 4.39 5.01 2or8B1 THR 16 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 2or8B1 THR 16 HG23 -0.07 0.00 -0.38 -0.04 1.22 0.73 2or8B1 LEU 17 H -0.32 0.77 0.19 -0.55 8.37 8.47 2or8B1 LEU 17 HA -0.19 0.17 0.76 -0.75 4.35 4.34 2or8B1 LEU 17 HB2 -0.79 -0.08 0.17 -0.04 1.64 0.90 2or8B1 LEU 17 HB3 -1.16 0.05 -0.04 -0.04 1.64 0.45 2or8B1 LEU 17 HG -0.55 0.00 -0.22 -0.04 1.64 0.83 2or8B1 LEU 17 HD13 -0.85 -0.00 -0.12 -0.04 0.93 -0.08 2or8B1 LEU 17 HD23 -0.26 0.03 -0.22 -0.04 0.89 0.40 2or8B1 PRO 18 HA 0.11 -0.07 0.43 -0.51 4.44 4.40 2or8B1 PRO 18 HB2 0.17 0.04 0.02 -0.04 2.28 2.47 2or8B1 PRO 18 HB3 0.09 -0.00 -0.02 -0.04 2.02 2.05 2or8B1 PRO 18 HG2 0.08 0.06 0.01 -0.04 2.03 2.14 2or8B1 PRO 18 HG3 0.04 0.00 -0.09 -0.04 2.03 1.93 2or8B1 PRO 18 HD2 0.20 0.10 0.13 -0.04 3.68 4.08 2or8B1 PRO 18 HD3 0.02 0.43 -0.03 -0.04 3.65 4.02 2or8B1 CYS 19 H 0.21 0.13 0.04 -0.55 8.50 8.33 2or8B1 CYS 19 HA 0.24 0.13 0.58 -0.75 4.58 4.78 2or8B1 CYS 19 HB2 0.49 0.07 -0.30 -0.04 2.97 3.20 2or8B1 CYS 19 HB3 0.40 0.05 -0.12 -0.04 2.97 3.26 2or8B1 THR 20 H 0.12 0.27 0.11 -0.55 8.28 8.23 2or8B1 THR 20 HA 0.13 0.26 1.02 -0.75 4.39 5.06 2or8B1 THR 20 HB 0.01 0.07 -0.01 -0.04 4.32 4.36 2or8B1 THR 20 HG23 0.06 -0.06 -0.24 -0.04 1.22 0.94 2or8B1 TYR 21 H -0.06 0.59 0.32 -0.55 8.29 8.59 2or8B1 TYR 21 HA 0.02 0.07 0.61 -0.75 4.56 4.51 2or8B1 TYR 21 HB2 0.03 0.01 0.08 -0.04 3.06 3.15 2or8B1 TYR 21 HB3 0.01 0.03 -0.26 -0.04 2.98 2.72 2or8B1 TYR 21 HD2 0.05 0.07 -0.21 -0.04 7.15 7.02 2or8B1 TYR 21 HE2 0.06 0.07 -0.15 -0.04 6.85 6.79 2or8B1 SER 22 H 0.15 0.15 0.15 -0.55 8.46 8.36 2or8B1 SER 22 HA -0.07 0.17 0.76 -0.75 4.49 4.60 2or8B1 SER 22 HB2 -0.03 0.04 0.10 -0.04 3.95 4.01 2or8B1 SER 22 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 2or8B1 THR 23 H -0.03 0.24 0.17 -0.55 8.28 8.11 2or8B1 THR 23 HA 0.16 0.37 0.57 -0.75 4.39 4.73 2or8B1 THR 23 HB 0.05 -0.10 -0.04 -0.04 4.32 4.19 2or8B1 THR 23 HG23 -0.21 0.09 -0.25 -0.04 1.22 0.82 2or8B1 TYR 24 H 0.45 0.08 -0.50 -0.55 8.29 7.77 2or8B1 TYR 24 HA 0.02 0.07 0.35 -0.75 4.56 4.24 2or8B1 TYR 24 HB2 0.02 0.02 0.08 -0.04 3.06 3.14 2or8B1 TYR 24 HB3 0.02 -0.04 0.07 -0.04 2.98 2.98 2or8B1 TYR 24 HD2 0.04 0.00 -0.11 -0.04 7.15 7.04 2or8B1 TYR 24 HE2 0.04 0.03 -0.02 -0.04 6.85 6.87 2or8B1 ARG 25 H -0.29 0.19 -0.39 -0.55 8.46 7.42 2or8B1 ARG 25 HA -0.26 0.16 0.83 -0.75 4.34 4.31 2or8B1 ARG 25 HB2 -0.49 0.04 0.05 -0.04 1.90 1.46 2or8B1 ARG 25 HB3 -0.25 -0.01 0.19 -0.04 1.80 1.70 2or8B1 ARG 25 HG2 -1.93 -0.08 -0.20 -0.04 1.67 -0.59 2or8B1 ARG 25 HG3 -0.54 -0.00 -0.01 -0.04 1.67 1.08 2or8B1 ARG 25 HD2 -0.17 -0.02 0.04 -0.04 3.22 3.03 2or8B1 ARG 25 HD3 -0.25 0.11 0.06 -0.04 3.22 3.10 2or8B1 GLY 26 H -0.01 0.48 -0.38 -0.55 8.43 7.98 2or8B1 GLY 26 HA2 0.04 -0.02 0.36 -0.51 4.01 3.87 2or8B1 GLY 26 HA3 0.02 0.14 0.65 -0.51 4.01 4.31 2or8B1 ILE 27 H 0.09 0.04 0.16 -0.55 8.25 7.99 2or8B1 ILE 27 HA 0.31 0.11 0.54 -0.75 4.18 4.39 2or8B1 ILE 27 HB 0.22 0.08 0.11 -0.04 1.89 2.26 2or8B1 ILE 27 HG12 0.10 -0.07 0.09 -0.04 1.49 1.58 2or8B1 ILE 27 HG13 0.14 0.03 -0.28 -0.04 1.21 1.06 2or8B1 ILE 27 HG23 0.11 -0.01 0.06 -0.04 0.93 1.05 2or8B1 ILE 27 HD13 0.20 -0.04 -0.11 -0.04 0.88 0.89 2or8B1 THR 28 H 0.24 0.22 0.14 -0.55 8.28 8.32 2or8B1 THR 28 HA 0.06 0.13 0.59 -0.75 4.39 4.42 2or8B1 THR 28 HB -0.00 0.08 -0.28 -0.04 4.32 4.07 2or8B1 THR 28 HG23 -0.30 0.00 -0.38 -0.04 1.22 0.49 2or8B1 THR 29 H 0.02 0.20 0.12 -0.55 8.28 8.08 2or8B1 THR 29 HA 0.11 0.04 0.51 -0.75 4.39 4.30 2or8B1 THR 29 HB 0.37 0.06 0.11 -0.04 4.32 4.82 2or8B1 THR 29 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2or8B1 THR 30 H 0.16 0.19 0.26 -0.55 8.28 8.35 2or8B1 THR 30 HA -0.18 0.33 1.02 -0.75 4.39 4.81 2or8B1 THR 30 HB 0.03 -0.14 -0.04 -0.04 4.32 4.13 2or8B1 THR 30 HG23 -0.23 0.04 -0.18 -0.04 1.22 0.81 2or8B1 CYS 31 H -0.49 0.53 0.34 -0.55 8.50 8.33 2or8B1 CYS 31 HA -0.63 0.25 0.89 -0.75 4.58 4.34 2or8B1 CYS 31 HB2 -1.44 0.10 0.24 -0.04 2.97 1.83 2or8B1 CYS 31 HB3 -3.17 -0.05 0.03 -0.04 2.97 -0.26 2or8B1 TRP 32 H -0.12 0.39 0.40 -0.55 7.97 8.08 2or8B1 TRP 32 HA -0.14 0.46 1.13 -0.75 4.62 5.32 2or8B1 TRP 32 HB2 -0.14 -0.16 0.13 -0.04 3.23 3.01 2or8B1 TRP 32 HB3 -0.12 0.04 0.01 -0.04 3.23 3.13 2or8B1 TRP 32 HD1 -0.08 -0.10 -0.24 -0.04 7.22 6.75 2or8B1 TRP 32 HE1 -0.04 0.39 -0.07 -0.04 10.20 10.44 2or8B1 TRP 32 HE3 -0.03 0.03 -0.04 -0.04 7.59 7.50 2or8B1 TRP 32 HZ2 -0.08 0.05 0.08 -0.04 7.44 7.46 2or8B1 TRP 32 HZ3 -0.48 -0.03 -0.20 -0.04 7.13 6.38 2or8B1 TRP 32 HH2 -0.72 0.05 -0.18 -0.04 7.19 6.30 2or8B1 GLY 33 H 0.21 0.55 0.39 -0.55 8.43 9.04 2or8B1 GLY 33 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 2or8B1 GLY 33 HA3 -0.02 0.11 0.21 -0.51 4.01 3.79 2or8B1 ARG 34 H -0.06 0.32 0.20 -0.55 8.46 8.36 2or8B1 ARG 34 HA -0.43 0.14 0.82 -0.75 4.34 4.10 2or8B1 ARG 34 HB2 -0.12 -0.02 0.15 -0.04 1.90 1.88 2or8B1 ARG 34 HB3 -0.22 -0.02 0.04 -0.04 1.80 1.56 2or8B1 ARG 34 HG2 -0.28 -0.06 -0.03 -0.04 1.67 1.26 2or8B1 ARG 34 HG3 -0.10 -0.00 0.04 -0.04 1.67 1.57 2or8B1 ARG 34 HD2 -0.24 -0.03 0.02 -0.04 3.22 2.93 2or8B1 ARG 34 HD3 -0.74 0.05 -0.05 -0.04 3.22 2.45 2or8B1 GLY 35 H -0.26 0.83 0.29 -0.55 8.43 8.75 2or8B1 GLY 35 HA2 -0.10 -0.11 0.37 -0.51 4.01 3.67 2or8B1 GLY 35 HA3 -0.07 0.13 0.63 -0.51 4.01 4.18 2or8B1 GLN 36 H -0.05 0.05 0.06 -0.55 8.47 7.98 2or8B1 GLN 36 HA -0.08 0.03 0.32 -0.75 4.36 3.87 2or8B1 GLN 36 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.11 2or8B1 GLN 36 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.98 2or8B1 GLN 36 HG2 0.01 -0.07 -0.16 -0.04 2.40 2.14 2or8B1 GLN 36 HG3 -0.00 0.31 -0.41 -0.04 2.39 2.26 2or8B1 GLN 36 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.95 2or8B1 GLN 36 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.59 2or8B1 CYS 37 H -0.05 0.02 0.05 -0.55 8.50 7.97 2or8B1 CYS 37 HA -0.06 0.05 0.28 -0.75 4.58 4.10 2or8B1 CYS 37 HB2 -0.06 -0.02 0.03 -0.04 2.97 2.87 2or8B1 CYS 37 HB3 -0.08 0.13 -0.11 -0.04 2.97 2.87 2or8B1 PRO 38 HA -0.00 0.10 0.44 -0.51 4.44 4.47 2or8B1 PRO 38 HB2 0.01 -0.24 0.15 -0.04 2.28 2.17 2or8B1 PRO 38 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2or8B1 PRO 38 HG2 -0.01 0.30 -0.27 -0.04 2.03 2.01 2or8B1 PRO 38 HG3 -0.01 -0.08 -0.19 -0.04 2.03 1.70 2or8B1 PRO 38 HD2 -0.05 0.10 0.12 -0.04 3.68 3.80 2or8B1 PRO 38 HD3 -0.03 0.21 0.08 -0.04 3.65 3.86 2or8B1 SER 39 H 0.04 0.03 0.11 -0.55 8.46 8.10 2or8B1 SER 39 HA 0.06 0.23 0.76 -0.75 4.49 4.78 2or8B1 SER 39 HB2 0.28 0.01 0.03 -0.04 3.95 4.23 2or8B1 SER 39 HB3 0.09 0.01 0.04 -0.04 3.93 4.03 2or8B1 SER 40 H 0.07 0.05 0.08 -0.55 8.46 8.12 2or8B1 SER 40 HA 0.20 0.16 0.85 -0.75 4.49 4.94 2or8B1 SER 40 HB2 0.08 0.02 -0.09 -0.04 3.95 3.92 2or8B1 SER 40 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2or8B1 ALA 41 H 0.06 0.09 0.02 -0.55 8.40 8.02 2or8B1 ALA 41 HA 0.03 0.01 0.22 -0.75 4.34 3.84 2or8B1 ALA 41 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.49 2or8B1 CYS 42 H -0.01 0.09 0.10 -0.55 8.50 8.14 2or8B1 CYS 42 HA -0.09 0.20 0.77 -0.75 4.58 4.70 2or8B1 CYS 42 HB2 -0.24 -0.07 -0.03 -0.04 2.97 2.59 2or8B1 CYS 42 HB3 -0.13 0.13 -0.35 -0.04 2.97 2.58 2or8B1 GLN 43 H -0.05 0.24 0.03 -0.55 8.47 8.15 2or8B1 GLN 43 HA -0.01 0.03 0.63 -0.75 4.36 4.26 2or8B1 GLN 43 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.10 2or8B1 GLN 43 HB3 -0.03 0.18 0.02 -0.04 2.02 2.15 2or8B1 GLN 43 HG2 -0.03 0.08 -0.12 -0.04 2.40 2.30 2or8B1 GLN 43 HG3 -0.01 -0.10 0.05 -0.04 2.39 2.29 2or8B1 GLN 43 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2or8B1 GLN 43 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2or8B1 ASN 44 H -0.00 0.11 0.16 -0.55 8.53 8.25 2or8B1 ASN 44 HA 0.01 0.01 0.36 -0.75 4.76 4.39 2or8B1 ASN 44 HB2 -0.04 0.25 -0.27 -0.04 2.88 2.78 2or8B1 ASN 44 HB3 -0.03 -0.05 0.31 -0.04 2.79 2.97 2or8B1 ASN 44 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2or8B1 ASN 44 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 2or8B1 THR 45 H 0.02 0.05 -0.23 -0.55 8.28 7.57 2or8B1 THR 45 HA -0.02 0.20 0.40 -0.75 4.39 4.22 2or8B1 THR 45 HB 0.04 -0.04 0.01 -0.04 4.32 4.29 2or8B1 THR 45 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.07 2or8B1 LEU 46 H 0.03 0.61 0.39 -0.55 8.37 8.85 2or8B1 LEU 46 HA -0.04 0.14 0.96 -0.75 4.35 4.66 2or8B1 LEU 46 HB2 -0.17 -0.05 -0.03 -0.04 1.64 1.35 2or8B1 LEU 46 HB3 -0.78 -0.06 0.05 -0.04 1.64 0.80 2or8B1 LEU 46 HG -0.06 -0.01 -0.16 -0.04 1.64 1.37 2or8B1 LEU 46 HD13 -0.36 -0.01 -0.13 -0.04 0.93 0.40 2or8B1 LEU 46 HD23 -0.23 0.04 -0.11 -0.04 0.89 0.55 2or8B1 ILE 47 H 0.07 0.18 0.36 -0.55 8.25 8.31 2or8B1 ILE 47 HA 0.18 0.44 0.95 -0.75 4.18 5.00 2or8B1 ILE 47 HB 0.29 -0.08 -0.00 -0.04 1.89 2.05 2or8B1 ILE 47 HG12 -0.08 -0.14 -0.60 -0.04 1.49 0.63 2or8B1 ILE 47 HG13 -0.10 -0.02 -0.21 -0.04 1.21 0.85 2or8B1 ILE 47 HG23 0.18 0.02 -0.13 -0.04 0.93 0.95 2or8B1 ILE 47 HD13 0.01 0.07 0.14 -0.04 0.88 1.07 2or8B1 TRP 48 H 0.33 0.44 0.38 -0.55 7.97 8.57 2or8B1 TRP 48 HA 0.09 0.31 0.95 -0.75 4.62 5.22 2or8B1 TRP 48 HB2 0.21 -0.07 0.03 -0.04 3.23 3.36 2or8B1 TRP 48 HB3 0.08 0.01 -0.03 -0.04 3.23 3.25 2or8B1 TRP 48 HD1 -0.18 -0.03 -0.15 -0.04 7.22 6.82 2or8B1 TRP 48 HE1 -0.10 -0.01 -0.01 -0.04 10.20 10.04 2or8B1 TRP 48 HE3 0.00 0.09 0.13 -0.04 7.59 7.78 2or8B1 TRP 48 HZ2 -0.05 -0.04 0.01 -0.04 7.44 7.32 2or8B1 TRP 48 HZ3 -0.04 -0.03 -0.11 -0.04 7.13 6.91 2or8B1 TRP 48 HH2 -0.05 -0.03 -0.04 -0.04 7.19 7.03 2or8B1 THR 49 H 0.39 0.57 0.43 -0.55 8.28 9.12 2or8B1 THR 49 HA 0.15 0.22 1.09 -0.75 4.39 5.10 2or8B1 THR 49 HB 0.10 -0.04 -0.06 -0.04 4.32 4.28 2or8B1 THR 49 HG23 0.16 0.07 -0.21 -0.04 1.22 1.19 2or8B1 ASN 50 H -0.03 0.40 0.24 -0.55 8.53 8.60 2or8B1 ASN 50 HA 0.03 0.20 0.78 -0.75 4.76 5.03 2or8B1 ASN 50 HB2 -0.06 0.05 0.16 -0.04 2.88 2.99 2or8B1 ASN 50 HB3 -0.04 0.04 0.03 -0.04 2.79 2.78 2or8B1 ASN 50 HD21 -0.29 0.00 -0.05 -0.04 7.03 6.66 2or8B1 ASN 50 HD22 -0.08 0.05 -0.01 -0.04 7.74 7.66 2or8B1 GLY 51 H 0.04 -0.00 -0.27 -0.55 8.43 7.66 2or8B1 GLY 51 HA2 0.13 0.45 0.28 -0.51 4.01 4.36 2or8B1 GLY 51 HA3 0.14 0.22 0.72 -0.51 4.01 4.58 2or8B1 HIS 52 H -0.48 0.04 -0.22 -0.55 8.41 7.21 2or8B1 HIS 52 HA 0.09 0.19 0.90 -0.75 4.63 5.05 2or8B1 HIS 52 HB2 0.05 0.00 0.05 -0.04 3.26 3.32 2or8B1 HIS 52 HB3 0.06 0.06 -0.04 -0.04 3.20 3.24 2or8B1 HIS 52 HD2 0.04 0.00 -0.14 -0.04 6.97 6.83 2or8B1 HIS 52 HE1 0.04 0.06 -0.03 -0.04 7.75 7.77 2or8B1 ARG 53 H -0.18 -0.01 0.12 -0.55 8.46 7.84 2or8B1 ARG 53 HA 0.06 0.16 0.58 -0.75 4.34 4.38 2or8B1 ARG 53 HB2 0.05 0.05 0.14 -0.04 1.90 2.11 2or8B1 ARG 53 HB3 0.10 0.06 -0.26 -0.04 1.80 1.66 2or8B1 ARG 53 HG2 -0.09 -0.13 -0.10 -0.04 1.67 1.31 2or8B1 ARG 53 HG3 -0.00 0.13 -0.44 -0.04 1.67 1.32 2or8B1 ARG 53 HD2 0.05 0.03 -0.02 -0.04 3.22 3.25 2or8B1 ARG 53 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.19 2or8B1 VAL 54 H 0.05 0.19 0.17 -0.55 8.24 8.10 2or8B1 VAL 54 HA 0.11 0.10 0.68 -0.75 4.13 4.27 2or8B1 VAL 54 HB 0.05 0.01 0.15 -0.04 2.12 2.29 2or8B1 VAL 54 HG13 0.07 0.01 -0.10 -0.04 0.97 0.91 2or8B1 VAL 54 HG23 0.07 -0.00 0.07 -0.04 0.95 1.05 2or8B1 THR 55 H 0.17 0.65 0.48 -0.55 8.28 9.03 2or8B1 THR 55 HA 0.07 0.20 0.91 -0.75 4.39 4.82 2or8B1 THR 55 HB 0.07 0.01 0.03 -0.04 4.32 4.38 2or8B1 THR 55 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2or8B1 TYR 56 H 0.25 0.23 0.28 -0.55 8.29 8.50 2or8B1 TYR 56 HA 0.10 0.18 0.71 -0.75 4.56 4.79 2or8B1 TYR 56 HB2 0.16 0.08 -0.13 -0.04 3.06 3.13 2or8B1 TYR 56 HB3 0.36 -0.12 0.01 -0.04 2.98 3.19 2or8B1 TYR 56 HD2 0.15 -0.05 -0.29 -0.04 7.15 6.92 2or8B1 TYR 56 HE2 0.07 0.07 -0.28 -0.04 6.85 6.68 2or8B1 GLN 57 H -0.52 0.26 -0.00 -0.55 8.47 7.66 2or8B1 GLN 57 HA -0.20 0.28 0.95 -0.75 4.36 4.64 2or8B1 GLN 57 HB2 -0.05 -0.01 -0.09 -0.04 2.15 1.95 2or8B1 GLN 57 HB3 -0.11 -0.04 0.05 -0.04 2.02 1.88 2or8B1 GLN 57 HG2 -0.05 -0.17 -0.40 -0.04 2.40 1.74 2or8B1 GLN 57 HG3 0.00 0.14 0.10 -0.04 2.39 2.60 2or8B1 GLN 57 HE21 -0.02 -0.10 0.04 -0.04 6.97 6.84 2or8B1 GLN 57 HE22 0.00 0.72 0.21 -0.04 7.69 8.58 2or8B1 LYS 58 H -0.26 0.68 0.24 -0.55 8.42 8.53 2or8B1 LYS 58 HA -0.17 0.02 0.43 -0.75 4.32 3.84 2or8B1 LYS 58 HB2 0.16 0.14 0.22 -0.04 1.87 2.34 2or8B1 LYS 58 HB3 -0.02 -0.05 0.28 -0.04 1.79 1.96 2or8B1 LYS 58 HG2 0.08 0.05 0.03 -0.04 1.46 1.58 2or8B1 LYS 58 HG3 0.14 -0.06 -0.22 -0.04 1.46 1.27 2or8B1 LYS 58 HD2 0.13 -0.03 0.15 -0.04 1.69 1.90 2or8B1 LYS 58 HD3 0.19 0.06 0.06 -0.04 1.68 1.94 2or8B1 LYS 58 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 2or8B1 LYS 58 HE3 0.09 -0.04 0.02 -0.04 2.99 3.02 2or8B1 SER 59 H 0.15 0.23 -0.09 -0.55 8.46 8.21 2or8B1 SER 59 HA 0.02 0.17 0.66 -0.75 4.49 4.59 2or8B1 SER 59 HB2 0.13 0.16 -0.10 -0.04 3.95 4.10 2or8B1 SER 59 HB3 0.21 -0.02 -0.02 -0.04 3.93 4.07 2or8B1 SER 60 H -0.04 0.20 0.13 -0.55 8.46 8.20 2or8B1 SER 60 HA -0.04 0.15 0.41 -0.75 4.49 4.26 2or8B1 SER 60 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 2or8B1 SER 60 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 2or8B1 ARG 61 H -0.19 0.00 -0.48 -0.55 8.46 7.24 2or8B1 ARG 61 HA -0.19 0.09 0.47 -0.75 4.34 3.96 2or8B1 ARG 61 HB2 -0.57 -0.01 -0.04 -0.04 1.90 1.24 2or8B1 ARG 61 HB3 -0.40 0.04 0.08 -0.04 1.80 1.48 2or8B1 ARG 61 HG2 -0.15 -0.00 -0.07 -0.04 1.67 1.40 2or8B1 ARG 61 HG3 -0.17 -0.08 -0.03 -0.04 1.67 1.36 2or8B1 ARG 61 HD2 -0.16 0.28 -0.06 -0.04 3.22 3.24 2or8B1 ARG 61 HD3 -0.11 -0.04 -0.04 -0.04 3.22 2.99 2or8B1 TYR 62 H -0.09 0.43 -0.36 -0.55 8.29 7.72 2or8B1 TYR 62 HA -0.16 0.26 0.98 -0.75 4.56 4.88 2or8B1 TYR 62 HB2 -0.10 0.04 0.18 -0.04 3.06 3.14 2or8B1 TYR 62 HB3 -0.16 -0.03 -0.05 -0.04 2.98 2.69 2or8B1 TYR 62 HD2 -0.13 -0.03 -0.02 -0.04 7.15 6.93 2or8B1 TYR 62 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.73 2or8B1 ASN 63 H -0.09 0.57 0.32 -0.55 8.53 8.79 2or8B1 ASN 63 HA -0.03 0.15 0.86 -0.75 4.76 4.99 2or8B1 ASN 63 HB2 -0.06 0.00 -0.04 -0.04 2.88 2.73 2or8B1 ASN 63 HB3 -0.03 -0.03 -0.11 -0.04 2.79 2.58 2or8B1 ASN 63 HD21 -0.05 0.16 -0.08 -0.04 7.03 7.01 2or8B1 ASN 63 HD22 -0.07 -0.06 -0.20 -0.04 7.74 7.36 2or8B1 LEU 64 H -0.01 0.21 0.08 -0.55 8.37 8.11 2or8B1 LEU 64 HA -0.04 0.44 0.91 -0.75 4.35 4.91 2or8B1 LEU 64 HB2 0.05 -0.08 0.13 -0.04 1.64 1.71 2or8B1 LEU 64 HB3 0.08 0.02 0.01 -0.04 1.64 1.71 2or8B1 LEU 64 HG 0.13 0.15 -0.46 -0.04 1.64 1.42 2or8B1 LEU 64 HD13 -0.09 0.00 -0.39 -0.04 0.93 0.41 2or8B1 LEU 64 HD23 0.22 -0.02 -0.16 -0.04 0.89 0.89 2or8B1 LYS 65 H -0.02 0.22 -0.01 -0.55 8.42 8.05 2or8B1 LYS 65 HA 0.02 0.19 0.69 -0.75 4.32 4.47 2or8B1 LYS 65 HB2 -0.02 0.00 0.01 -0.04 1.87 1.81 2or8B1 LYS 65 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 2or8B1 LYS 65 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 2or8B1 LYS 65 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 2or8B1 LYS 65 HD2 -0.04 0.02 -0.14 -0.04 1.69 1.49 2or8B1 LYS 65 HD3 -0.05 -0.01 -0.25 -0.04 1.68 1.33 2or8B1 LYS 65 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 2or8B1 LYS 65 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.80 2or8B1 GLY 66 H 0.04 0.06 -0.14 -0.55 8.43 7.85 2or8B1 GLY 66 HA2 0.05 0.11 0.46 -0.51 4.01 4.12 2or8B1 GLY 66 HA3 0.02 -0.00 0.27 -0.51 4.01 3.79 2or8B1 HIS 67 H 0.06 0.13 0.11 -0.55 8.41 8.17 2or8B1 HIS 67 HA 0.03 0.10 0.47 -0.75 4.63 4.48 2or8B1 HIS 67 HB2 0.01 -0.03 0.24 -0.04 3.26 3.44 2or8B1 HIS 67 HB3 0.02 0.02 0.12 -0.04 3.20 3.31 2or8B1 HIS 67 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 2or8B1 HIS 67 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2or8B1 ILE 68 H 0.12 0.38 0.22 -0.55 8.25 8.42 2or8B1 ILE 68 HA 0.12 0.19 0.19 -0.75 4.18 3.92 2or8B1 ILE 68 HB 0.11 0.05 0.05 -0.04 1.89 2.06 2or8B1 ILE 68 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.47 2or8B1 ILE 68 HG13 0.10 0.32 0.03 -0.04 1.21 1.61 2or8B1 ILE 68 HG23 0.14 0.01 -0.43 -0.04 0.93 0.61 2or8B1 ILE 68 HD13 0.08 0.00 -0.03 -0.04 0.88 0.90 2or8B1 SER 69 H 0.11 0.14 0.03 -0.55 8.46 8.19 2or8B1 SER 69 HA 0.13 0.29 0.51 -0.75 4.49 4.66 2or8B1 SER 69 HB2 0.09 0.02 0.11 -0.04 3.95 4.13 2or8B1 SER 69 HB3 0.14 0.00 0.18 -0.04 3.93 4.21 2or8B1 GLU 70 H 0.07 0.10 -0.85 -0.55 8.60 7.38 2or8B1 GLU 70 HA 0.01 0.13 0.66 -0.75 4.29 4.34 2or8B1 GLU 70 HB2 0.08 0.21 0.12 -0.04 2.09 2.45 2or8B1 GLU 70 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2or8B1 GLU 70 HG2 0.11 -0.10 -0.05 -0.04 2.34 2.26 2or8B1 GLU 70 HG3 0.15 -0.01 0.02 -0.04 2.34 2.46 2or8B1 GLY 71 H -0.03 0.33 -0.08 -0.55 8.43 8.11 2or8B1 GLY 71 HA2 -0.67 0.03 0.24 -0.51 4.01 3.11 2or8B1 GLY 71 HA3 -0.41 0.35 1.00 -0.51 4.01 4.43 2or8B1 ASP 72 H 0.01 0.30 0.09 -0.55 8.40 8.25 2or8B1 ASP 72 HA 0.05 0.17 0.85 -0.75 4.63 4.95 2or8B1 ASP 72 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 2or8B1 ASP 72 HB3 0.02 -0.08 0.03 -0.04 2.70 2.63 2or8B1 VAL 73 H 0.18 0.49 0.12 -0.55 8.24 8.48 2or8B1 VAL 73 HA 0.19 0.13 0.73 -0.75 4.13 4.42 2or8B1 VAL 73 HB 0.29 -0.06 0.02 -0.04 2.12 2.32 2or8B1 VAL 73 HG13 0.24 -0.01 -0.25 -0.04 0.97 0.91 2or8B1 VAL 73 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 2or8B1 SER 74 H 0.13 0.02 -0.42 -0.55 8.46 7.65 2or8B1 SER 74 HA 0.33 0.18 0.60 -0.75 4.49 4.85 2or8B1 SER 74 HB2 0.03 -0.09 -0.01 -0.04 3.95 3.84 2or8B1 SER 74 HB3 0.01 0.10 -0.18 -0.04 3.93 3.82 2or8B1 LEU 75 H -0.36 0.39 0.25 -0.55 8.37 8.10 2or8B1 LEU 75 HA -0.51 0.18 0.69 -0.75 4.35 3.96 2or8B1 LEU 75 HB2 -2.88 0.01 0.00 -0.04 1.64 -1.26 2or8B1 LEU 75 HB3 -2.05 -0.00 0.14 -0.04 1.64 -0.31 2or8B1 LEU 75 HG -0.63 -0.01 -0.46 -0.04 1.64 0.51 2or8B1 LEU 75 HD13 -0.44 -0.00 -0.10 -0.04 0.93 0.34 2or8B1 LEU 75 HD23 -0.91 -0.01 -0.12 -0.04 0.89 -0.19 2or8B1 THR 76 H -0.25 0.71 0.39 -0.55 8.28 8.58 2or8B1 THR 76 HA -0.21 0.26 1.09 -0.75 4.39 4.77 2or8B1 THR 76 HB -0.11 -0.00 0.10 -0.04 4.32 4.26 2or8B1 THR 76 HG23 -0.10 -0.01 -0.31 -0.04 1.22 0.77 2or8B1 ILE 77 H -0.18 0.67 0.27 -0.55 8.25 8.46 2or8B1 ILE 77 HA -0.20 0.34 0.96 -0.75 4.18 4.53 2or8B1 ILE 77 HB -0.14 -0.12 0.14 -0.04 1.89 1.73 2or8B1 ILE 77 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.27 2or8B1 ILE 77 HG13 -0.27 -0.01 -0.15 -0.04 1.21 0.74 2or8B1 ILE 77 HG23 -0.19 0.04 -0.11 -0.04 0.93 0.63 2or8B1 ILE 77 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.44 2or8B1 GLU 78 H -0.19 0.63 0.25 -0.55 8.60 8.75 2or8B1 GLU 78 HA -0.09 -0.02 0.40 -0.75 4.29 3.82 2or8B1 GLU 78 HB2 -0.14 -0.03 0.06 -0.04 2.09 1.94 2or8B1 GLU 78 HB3 -0.09 -0.03 -0.00 -0.04 1.99 1.82 2or8B1 GLU 78 HG2 -0.12 0.14 0.00 -0.04 2.34 2.33 2or8B1 GLU 78 HG3 -0.09 0.02 -0.01 -0.04 2.34 2.22 2or8B1 ASN 79 H -0.07 0.09 -0.02 -0.55 8.53 7.99 2or8B1 ASN 79 HA -0.04 0.07 0.03 -0.75 4.76 4.07 2or8B1 ASN 79 HB2 -0.07 -0.04 -0.21 -0.04 2.88 2.52 2or8B1 ASN 79 HB3 -0.05 -0.00 0.07 -0.04 2.79 2.76 2or8B1 ASN 79 HD21 -0.07 -0.01 0.08 -0.04 7.03 6.99 2or8B1 ASN 79 HD22 -0.05 -0.02 0.08 -0.04 7.74 7.71 2or8B1 SER 80 H -0.02 0.37 -0.25 -0.55 8.46 8.01 2or8B1 SER 80 HA -0.05 0.14 0.43 -0.75 4.49 4.25 2or8B1 SER 80 HB2 -0.03 -0.08 -0.09 -0.04 3.95 3.72 2or8B1 SER 80 HB3 -0.05 0.07 -0.01 -0.04 3.93 3.91 2or8B1 VAL 81 H -0.01 0.28 0.15 -0.55 8.24 8.11 2or8B1 VAL 81 HA 0.00 0.11 0.73 -0.75 4.13 4.22 2or8B1 VAL 81 HB 0.00 -0.09 0.08 -0.04 2.12 2.07 2or8B1 VAL 81 HG13 -0.01 0.05 -0.19 -0.04 0.97 0.78 2or8B1 VAL 81 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.82 2or8B1 GLU 82 H 0.01 0.18 0.11 -0.55 8.60 8.35 2or8B1 GLU 82 HA 0.02 0.30 0.42 -0.75 4.29 4.28 2or8B1 GLU 82 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2or8B1 GLU 82 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 2or8B1 GLU 82 HG2 0.01 0.04 0.10 -0.04 2.34 2.45 2or8B1 GLU 82 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2or8B1 SER 83 H 0.02 0.03 -0.34 -0.55 8.46 7.62 2or8B1 SER 83 HA 0.03 0.14 0.45 -0.75 4.49 4.35 2or8B1 SER 83 HB2 0.02 -0.04 -0.00 -0.04 3.95 3.89 2or8B1 SER 83 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 2or8B1 ASP 84 H 0.04 0.59 -0.36 -0.55 8.40 8.12 2or8B1 ASP 84 HA 0.14 0.13 0.65 -0.75 4.63 4.80 2or8B1 ASP 84 HB2 0.04 0.03 0.01 -0.04 2.71 2.75 2or8B1 ASP 84 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.72 2or8B1 SER 85 H 0.06 0.32 -0.10 -0.55 8.46 8.20 2or8B1 SER 85 HA 0.11 0.03 0.28 -0.75 4.49 4.16 2or8B1 SER 85 HB2 0.04 0.05 0.15 -0.04 3.95 4.16 2or8B1 SER 85 HB3 0.05 0.04 0.20 -0.04 3.93 4.18 2or8B1 GLY 86 H 0.12 0.63 0.40 -0.55 8.43 9.04 2or8B1 GLY 86 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 2or8B1 GLY 86 HA3 -0.03 0.19 0.77 -0.51 4.01 4.43 2or8B1 LEU 87 H -0.10 0.09 0.22 -0.55 8.37 8.03 2or8B1 LEU 87 HA 0.03 0.42 1.07 -0.75 4.35 5.11 2or8B1 LEU 87 HB2 -0.11 -0.17 0.10 -0.04 1.64 1.42 2or8B1 LEU 87 HB3 -0.17 0.08 -0.07 -0.04 1.64 1.44 2or8B1 LEU 87 HG -0.04 -0.06 0.03 -0.04 1.64 1.53 2or8B1 LEU 87 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 2or8B1 LEU 87 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.58 2or8B1 TYR 88 H 0.26 0.45 0.38 -0.55 8.29 8.82 2or8B1 TYR 88 HA 0.08 0.32 1.12 -0.75 4.56 5.33 2or8B1 TYR 88 HB2 0.19 -0.11 0.03 -0.04 3.06 3.13 2or8B1 TYR 88 HB3 0.31 0.02 -0.01 -0.04 2.98 3.26 2or8B1 TYR 88 HD2 0.04 -0.03 -0.24 -0.04 7.15 6.88 2or8B1 TYR 88 HE2 -0.01 0.07 -0.14 -0.04 6.85 6.72 2or8B1 CYS 89 H 0.21 0.85 0.41 -0.55 8.50 9.42 2or8B1 CYS 89 HA 0.06 0.27 1.20 -0.75 4.58 5.36 2or8B1 CYS 89 HB2 -0.03 0.03 -0.14 -0.04 2.97 2.78 2or8B1 CYS 89 HB3 -0.04 -0.01 0.02 -0.04 2.97 2.90 2or8B1 CYS 90 H -0.17 0.67 0.34 -0.55 8.50 8.79 2or8B1 CYS 90 HA -1.21 0.20 0.99 -0.75 4.58 3.81 2or8B1 CYS 90 HB2 -2.13 -0.02 -0.02 -0.04 2.97 0.76 2or8B1 CYS 90 HB3 -0.29 0.01 0.20 -0.04 2.97 2.85 2or8B1 ARG 91 H -0.50 0.53 0.23 -0.55 8.46 8.17 2or8B1 ARG 91 HA -0.24 0.36 1.08 -0.75 4.34 4.79 2or8B1 ARG 91 HB2 -0.22 0.02 -0.20 -0.04 1.90 1.46 2or8B1 ARG 91 HB3 -0.29 -0.08 -0.02 -0.04 1.80 1.37 2or8B1 ARG 91 HG2 -0.18 -0.03 -0.43 -0.04 1.67 1.00 2or8B1 ARG 91 HG3 -0.17 0.06 -0.27 -0.04 1.67 1.24 2or8B1 ARG 91 HD2 -0.15 -0.11 -0.21 -0.04 3.22 2.72 2or8B1 ARG 91 HD3 -0.10 -0.06 -0.18 -0.04 3.22 2.84 2or8B1 VAL 92 H -0.20 0.82 0.25 -0.55 8.24 8.56 2or8B1 VAL 92 HA -0.24 0.23 1.08 -0.75 4.13 4.44 2or8B1 VAL 92 HB -0.21 -0.02 0.18 -0.04 2.12 2.04 2or8B1 VAL 92 HG13 -0.68 0.00 -0.26 -0.04 0.97 -0.01 2or8B1 VAL 92 HG23 -0.19 0.00 -0.26 -0.04 0.95 0.46 2or8B1 GLU 93 H -0.12 0.46 0.12 -0.55 8.60 8.52 2or8B1 GLU 93 HA -0.08 -0.02 0.43 -0.75 4.29 3.86 2or8B1 GLU 93 HB2 0.01 -0.06 0.22 -0.04 2.09 2.22 2or8B1 GLU 93 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2or8B1 GLU 93 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2or8B1 GLU 93 HG3 0.02 0.05 -0.07 -0.04 2.34 2.30 2or8B1 ILE 94 H -0.09 0.20 0.29 -0.55 8.25 8.10 2or8B1 ILE 94 HA -0.05 0.13 0.58 -0.75 4.18 4.09 2or8B1 ILE 94 HB 0.01 0.06 0.09 -0.04 1.89 2.01 2or8B1 ILE 94 HG12 -0.08 -0.12 0.24 -0.04 1.49 1.50 2or8B1 ILE 94 HG13 -0.03 0.12 -0.15 -0.04 1.21 1.11 2or8B1 ILE 94 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.75 2or8B1 ILE 94 HD13 -0.02 0.02 0.07 -0.04 0.88 0.91 2or8B1 PRO 95 HA 0.03 -0.03 0.42 -0.51 4.44 4.35 2or8B1 PRO 95 HB2 0.01 -0.01 0.05 -0.04 2.28 2.30 2or8B1 PRO 95 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 2or8B1 PRO 95 HG2 -0.04 0.06 0.08 -0.04 2.03 2.10 2or8B1 PRO 95 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2or8B1 PRO 95 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2or8B1 PRO 95 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2or8B1 GLY 96 H 0.08 0.04 0.11 -0.55 8.43 8.11 2or8B1 GLY 96 HA2 0.12 -0.06 0.34 -0.51 4.01 3.91 2or8B1 GLY 96 HA3 0.08 0.29 0.81 -0.51 4.01 4.67 2or8B1 TRP 97 H 0.31 0.15 0.09 -0.55 7.97 7.97 2or8B1 TRP 97 HA 0.07 0.05 0.60 -0.75 4.62 4.58 2or8B1 TRP 97 HB2 0.04 -0.02 0.10 -0.04 3.23 3.31 2or8B1 TRP 97 HB3 0.06 0.04 0.15 -0.04 3.23 3.43 2or8B1 TRP 97 HD1 0.07 0.03 -0.09 -0.04 7.22 7.19 2or8B1 TRP 97 HE1 -0.03 0.00 -0.04 -0.04 10.20 10.09 2or8B1 TRP 97 HE3 0.03 -0.01 -0.00 -0.04 7.59 7.56 2or8B1 TRP 97 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.35 2or8B1 TRP 97 HZ3 0.01 0.00 0.00 -0.04 7.13 7.10 2or8B1 TRP 97 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 2or8B1 PHE 98 H -0.37 0.15 0.18 -0.55 8.34 7.74 2or8B1 PHE 98 HA -0.29 -0.03 0.34 -0.75 4.62 3.88 2or8B1 PHE 98 HB2 -0.70 -0.07 -0.07 -0.04 3.15 2.26 2or8B1 PHE 98 HB3 -0.17 0.15 0.05 -0.04 3.06 3.05 2or8B1 PHE 98 HD2 -0.15 -0.03 0.07 -0.04 7.28 7.13 2or8B1 PHE 98 HE2 -0.07 -0.04 0.03 -0.04 7.38 7.26 2or8B1 PHE 98 HZ -0.05 -0.06 -0.09 -0.04 7.32 7.08 2or8B1 ASN 99 H -0.09 0.16 -0.34 -0.55 8.53 7.72 2or8B1 ASN 99 HA -0.11 0.19 0.68 -0.75 4.76 4.77 2or8B1 ASN 99 HB2 0.05 0.02 -0.38 -0.04 2.88 2.53 2or8B1 ASN 99 HB3 0.01 0.11 -0.24 -0.04 2.79 2.63 2or8B1 ASN 99 HD21 0.02 -0.09 0.03 -0.04 7.03 6.96 2or8B1 ASN 99 HD22 0.03 0.41 0.11 -0.04 7.74 8.25 2or8B1 ASP 100 H -0.26 0.05 -0.18 -0.55 8.40 7.46 2or8B1 ASP 100 HA -0.12 0.05 0.44 -0.75 4.63 4.25 2or8B1 ASP 100 HB2 -0.24 0.05 -0.05 -0.04 2.71 2.43 2or8B1 ASP 100 HB3 -0.17 0.00 -0.28 -0.04 2.70 2.22 2or8B1 GLN 101 H -0.12 0.52 0.32 -0.55 8.47 8.64 2or8B1 GLN 101 HA -0.09 0.12 0.70 -0.75 4.36 4.34 2or8B1 GLN 101 HB2 -0.05 0.03 0.18 -0.04 2.15 2.27 2or8B1 GLN 101 HB3 -0.11 -0.03 0.31 -0.04 2.02 2.15 2or8B1 GLN 101 HG2 -0.08 -0.00 -0.28 -0.04 2.40 1.99 2or8B1 GLN 101 HG3 -0.05 0.04 0.01 -0.04 2.39 2.35 2or8B1 GLN 101 HE21 0.10 -0.07 0.12 -0.04 6.97 7.07 2or8B1 GLN 101 HE22 0.02 0.01 0.06 -0.04 7.69 7.75 2or8B1 LYS 102 H -0.11 0.26 0.23 -0.55 8.42 8.24 2or8B1 LYS 102 HA -0.17 0.25 1.07 -0.75 4.32 4.72 2or8B1 LYS 102 HB2 -0.11 0.01 0.03 -0.04 1.87 1.76 2or8B1 LYS 102 HB3 -0.13 -0.04 -0.04 -0.04 1.79 1.54 2or8B1 LYS 102 HG2 -0.16 -0.10 -0.40 -0.04 1.46 0.75 2or8B1 LYS 102 HG3 -0.16 0.22 -0.21 -0.04 1.46 1.27 2or8B1 LYS 102 HD2 -0.13 -0.01 -0.18 -0.04 1.69 1.33 2or8B1 LYS 102 HD3 -0.19 -0.01 -0.17 -0.04 1.68 1.27 2or8B1 LYS 102 HE2 -0.15 0.01 -0.03 -0.04 2.99 2.78 2or8B1 LYS 102 HE3 -0.10 -0.06 -0.06 -0.04 2.99 2.73 2or8B1 VAL 103 H -0.17 0.42 0.27 -0.55 8.24 8.21 2or8B1 VAL 103 HA -0.19 0.14 0.89 -0.75 4.13 4.22 2or8B1 VAL 103 HB -0.15 -0.03 0.17 -0.04 2.12 2.06 2or8B1 VAL 103 HG13 -0.66 0.01 -0.07 -0.04 0.97 0.21 2or8B1 VAL 103 HG23 -0.11 0.00 -0.23 -0.04 0.95 0.57 2or8B1 THR 104 H -0.17 0.23 0.23 -0.55 8.28 8.02 2or8B1 THR 104 HA -0.03 0.33 1.12 -0.75 4.39 5.05 2or8B1 THR 104 HB -0.09 0.02 0.18 -0.04 4.32 4.39 2or8B1 THR 104 HG23 -0.43 0.01 -0.09 -0.04 1.22 0.67 2or8B1 PHE 105 H 0.31 0.90 0.51 -0.55 8.34 9.51 2or8B1 PHE 105 HA 0.01 0.25 1.17 -0.75 4.62 5.29 2or8B1 PHE 105 HB2 0.19 -0.08 0.06 -0.04 3.15 3.28 2or8B1 PHE 105 HB3 0.08 -0.01 -0.00 -0.04 3.06 3.09 2or8B1 PHE 105 HD2 0.12 0.09 -0.14 -0.04 7.28 7.30 2or8B1 PHE 105 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.27 2or8B1 PHE 105 HZ 0.14 0.12 -0.14 -0.04 7.32 7.39 2or8B1 SER 106 H 0.18 0.65 0.31 -0.55 8.46 9.06 2or8B1 SER 106 HA 0.07 0.16 0.82 -0.75 4.49 4.79 2or8B1 SER 106 HB2 0.11 -0.02 -0.07 -0.04 3.95 3.92 2or8B1 SER 106 HB3 0.14 -0.02 0.19 -0.04 3.93 4.20 2or8B1 LEU 107 H 0.22 0.68 0.24 -0.55 8.37 8.96 2or8B1 LEU 107 HA 0.08 0.16 0.82 -0.75 4.35 4.66 2or8B1 LEU 107 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.47 2or8B1 LEU 107 HB3 0.22 0.16 0.06 -0.04 1.64 2.04 2or8B1 LEU 107 HG 0.05 -0.08 -0.58 -0.04 1.64 0.98 2or8B1 LEU 107 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2or8B1 LEU 107 HD23 -0.12 0.06 -0.24 -0.04 0.89 0.54 2or8B1 GLN 108 H 0.04 0.36 0.14 -0.55 8.47 8.47 2or8B1 GLN 108 HA 0.05 0.07 0.91 -0.75 4.36 4.63 2or8B1 GLN 108 HB2 0.05 0.04 -0.21 -0.04 2.15 1.99 2or8B1 GLN 108 HB3 0.04 0.09 0.21 -0.04 2.02 2.32 2or8B1 GLN 108 HG2 0.02 -0.04 -0.16 -0.04 2.40 2.18 2or8B1 GLN 108 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 2or8B1 GLN 108 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 2or8B1 GLN 108 HE22 0.05 0.02 -0.08 -0.04 7.69 7.63 2or8B1 VAL 109 H 0.03 0.21 0.08 -0.55 8.24 8.02 2or8B1 VAL 109 HA -0.00 0.30 0.86 -0.75 4.13 4.53 2or8B1 VAL 109 HB 0.02 0.00 -0.16 -0.04 2.12 1.93 2or8B1 VAL 109 HG13 -0.01 -0.03 -0.61 -0.04 0.97 0.27 2or8B1 VAL 109 HG23 0.00 -0.01 -0.33 -0.04 0.95 0.58 2or8B1 LYS 110 H -0.01 0.53 0.28 -0.55 8.42 8.66 2or8B1 LYS 110 HA 0.00 0.16 0.95 -0.75 4.32 4.68 2or8B1 LYS 110 HB2 -0.01 0.04 0.05 -0.04 1.87 1.91 2or8B1 LYS 110 HB3 -0.00 0.07 0.09 -0.04 1.79 1.91 2or8B1 LYS 110 HG2 0.01 0.03 -0.07 -0.04 1.46 1.38 2or8B1 LYS 110 HG3 0.01 -0.07 -0.38 -0.04 1.46 0.97 2or8B1 LYS 110 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2or8B1 LYS 110 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2or8B1 LYS 110 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2or8B1 LYS 110 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2or8B1 PRO 111 HA -0.00 -0.03 0.53 -0.51 4.44 4.43 2or8B1 PRO 111 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.24 2or8B1 PRO 111 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2or8B1 PRO 111 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 2or8B1 PRO 111 HG3 0.00 -0.01 0.10 -0.04 2.03 2.08 2or8B1 PRO 111 HD2 -0.00 0.14 0.19 -0.04 3.68 3.98 2or8B1 PRO 111 HD3 0.00 0.13 0.25 -0.04 3.65 3.99 2or8B1 GLU 112 H -0.01 0.13 0.22 -0.55 8.60 8.40 2or8B1 GLU 112 HA -0.05 0.14 0.54 -0.75 4.29 4.16 2or8B1 GLU 112 HB2 -0.09 0.04 0.12 -0.04 2.09 2.11 2or8B1 GLU 112 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 2or8B1 GLU 112 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.15 2or8B1 GLU 112 HG3 -0.07 0.01 0.08 -0.04 2.34 2.31 2or8B1 LEU 113 H -0.00 0.09 -0.06 -0.55 8.37 7.86 2or8B1 LEU 113 HA -0.00 0.16 0.71 -0.75 4.35 4.46 2or8B1 LEU 113 HB2 0.00 0.10 -0.16 -0.04 1.64 1.54 2or8B1 LEU 113 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.54 2or8B1 LEU 113 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 2or8B1 LEU 113 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 2or8B1 LEU 113 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 2or8B1 VAL 114 H -0.00 0.22 0.00 -0.55 8.24 7.91 2or8B1 VAL 114 HA 0.00 0.19 0.91 -0.75 4.13 4.48 2or8B1 VAL 114 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 2or8B1 VAL 114 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 2or8B1 VAL 114 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.68 2or8B1 PRO 115 HA 0.00 -0.01 0.34 -0.51 4.44 4.26 2or8B1 PRO 115 HB2 0.00 0.03 -0.00 -0.04 2.28 2.26 2or8B1 PRO 115 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2or8B1 PRO 115 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2or8B1 PRO 115 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2or8B1 PRO 115 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 2or8B1 PRO 115 HD3 0.00 0.21 -0.03 -0.04 3.65 3.79 2or8B1 ARG 116 H 0.00 0.10 0.07 -0.55 8.46 8.08 2or8B1 ARG 116 HA 0.00 0.15 0.22 -0.75 4.34 3.95 2or8B1 ARG 116 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 2or8B1 ARG 116 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2or8B1 ARG 116 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 2or8B1 ARG 116 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2or8B1 ARG 116 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2or8B1 ARG 116 HD3 0.00 0.01 0.02 -0.04 3.22 3.21