============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -12.130 32.436 15.920 -99.200 -91.000 TRP6 6 1.020 -12.825 31.288 13.997 -99.200 -91.000 TRP 42 1.040 2.086 13.884 47.631 -99.200 -91.000 TRP6 42 1.020 1.650 11.649 47.028 -99.200 -91.000 PHE 53 1.000 -9.471 6.126 34.410 -99.200 -91.000 TYR 59 0.840 0.347 18.488 46.236 -99.200 -91.000 HIS 69 0.900 -10.304 37.112 37.560 -99.200 -91.000 PHE 99 1.000 -24.532 27.170 22.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odyA1 PRO 1 HA 0.03 -0.10 0.19 -0.51 4.44 4.04 1odyA1 PRO 1 HB2 0.02 0.05 -0.08 -0.04 2.28 2.22 1odyA1 PRO 1 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1odyA1 PRO 1 HG2 0.00 -0.02 -0.08 -0.04 2.03 1.89 1odyA1 PRO 1 HG3 0.03 -0.03 -0.01 -0.04 2.03 1.98 1odyA1 PRO 1 HD2 0.02 0.04 0.03 -0.04 3.68 3.73 1odyA1 PRO 1 HD3 0.08 -0.00 0.03 -0.04 3.65 3.72 1odyA1 GLN 2 H 0.02 0.14 0.13 -0.55 8.47 8.21 1odyA1 GLN 2 HA 0.02 0.18 0.80 -0.75 4.36 4.61 1odyA1 GLN 2 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1odyA1 GLN 2 HB3 0.03 -0.04 0.08 -0.04 2.02 2.04 1odyA1 GLN 2 HG2 0.04 -0.04 -0.33 -0.04 2.40 2.02 1odyA1 GLN 2 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 1odyA1 GLN 2 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 1odyA1 GLN 2 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 1odyA1 VAL 3 H 0.02 0.26 0.12 -0.55 8.24 8.09 1odyA1 VAL 3 HA 0.04 0.09 0.80 -0.75 4.13 4.30 1odyA1 VAL 3 HB 0.01 0.00 0.07 -0.04 2.12 2.16 1odyA1 VAL 3 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 1odyA1 VAL 3 HG23 0.00 0.02 -0.20 -0.04 0.95 0.74 1odyA1 THR 4 H 0.08 0.12 0.17 -0.55 8.28 8.09 1odyA1 THR 4 HA 0.04 0.17 0.71 -0.75 4.39 4.55 1odyA1 THR 4 HB 0.26 -0.05 0.15 -0.04 4.32 4.64 1odyA1 THR 4 HG23 0.13 0.03 -0.03 -0.04 1.22 1.31 1odyA1 LEU 5 H -0.23 0.12 0.14 -0.55 8.37 7.85 1odyA1 LEU 5 HA -0.06 0.42 1.08 -0.75 4.35 5.03 1odyA1 LEU 5 HB2 -0.28 -0.02 0.09 -0.04 1.64 1.38 1odyA1 LEU 5 HB3 -0.17 0.03 0.15 -0.04 1.64 1.61 1odyA1 LEU 5 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 1odyA1 LEU 5 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1odyA1 LEU 5 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1odyA1 TRP 6 H 0.01 0.05 -0.11 -0.55 7.97 7.37 1odyA1 TRP 6 HA -0.01 0.07 0.40 -0.75 4.62 4.33 1odyA1 TRP 6 HB2 -0.00 0.01 0.02 -0.04 3.23 3.21 1odyA1 TRP 6 HB3 -0.00 0.02 0.06 -0.04 3.23 3.27 1odyA1 TRP 6 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 1odyA1 TRP 6 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1odyA1 TRP 6 HE3 -0.00 0.03 0.05 -0.04 7.59 7.62 1odyA1 TRP 6 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1odyA1 TRP 6 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1odyA1 TRP 6 HH2 -0.00 0.01 0.00 -0.04 7.19 7.16 1odyA1 GLN 7 H 0.13 0.13 -0.26 -0.55 8.47 7.92 1odyA1 GLN 7 HA 0.07 0.19 0.86 -0.75 4.36 4.73 1odyA1 GLN 7 HB2 0.07 0.01 -0.01 -0.04 2.15 2.18 1odyA1 GLN 7 HB3 0.05 -0.00 0.09 -0.04 2.02 2.12 1odyA1 GLN 7 HG2 0.14 -0.14 -0.35 -0.04 2.40 2.01 1odyA1 GLN 7 HG3 0.07 -0.01 -0.06 -0.04 2.39 2.35 1odyA1 GLN 7 HE21 0.10 -0.04 0.00 -0.04 6.97 6.99 1odyA1 GLN 7 HE22 0.18 -0.13 -0.20 -0.04 7.69 7.50 1odyA1 ARG 8 H 0.02 0.05 0.09 -0.55 8.46 8.06 1odyA1 ARG 8 HA -0.01 0.11 0.42 -0.75 4.34 4.10 1odyA1 ARG 8 HB2 0.00 -0.06 0.07 -0.04 1.90 1.88 1odyA1 ARG 8 HB3 -0.01 0.02 -0.10 -0.04 1.80 1.67 1odyA1 ARG 8 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1odyA1 ARG 8 HG3 0.00 -0.04 0.09 -0.04 1.67 1.69 1odyA1 ARG 8 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1odyA1 ARG 8 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1odyA1 PRO 9 HA 0.00 0.14 0.68 -0.51 4.44 4.75 1odyA1 PRO 9 HB2 -0.01 -0.02 0.16 -0.04 2.28 2.37 1odyA1 PRO 9 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1odyA1 PRO 9 HG2 -0.02 0.05 0.27 -0.04 2.03 2.29 1odyA1 PRO 9 HG3 -0.03 0.03 0.14 -0.04 2.03 2.14 1odyA1 PRO 9 HD2 -0.02 0.02 0.17 -0.04 3.68 3.81 1odyA1 PRO 9 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 1odyA1 LEU 10 H 0.00 0.37 0.15 -0.55 8.37 8.34 1odyA1 LEU 10 HA -0.01 0.21 0.82 -0.75 4.35 4.62 1odyA1 LEU 10 HB2 0.00 -0.01 0.00 -0.04 1.64 1.59 1odyA1 LEU 10 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 1odyA1 LEU 10 HG 0.00 0.08 -0.11 -0.04 1.64 1.57 1odyA1 LEU 10 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1odyA1 LEU 10 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.56 1odyA1 VAL 11 H -0.01 0.57 0.40 -0.55 8.24 8.66 1odyA1 VAL 11 HA -0.00 0.07 0.71 -0.75 4.13 4.16 1odyA1 VAL 11 HB -0.02 0.02 -0.13 -0.04 2.12 1.96 1odyA1 VAL 11 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1odyA1 VAL 11 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1odyA1 THR 12 H 0.00 0.17 0.21 -0.55 8.28 8.11 1odyA1 THR 12 HA -0.00 0.25 0.93 -0.75 4.39 4.82 1odyA1 THR 12 HB 0.01 -0.07 0.19 -0.04 4.32 4.40 1odyA1 THR 12 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1odyA1 ILE 13 H -0.00 0.65 0.32 -0.55 8.25 8.67 1odyA1 ILE 13 HA 0.00 0.26 1.17 -0.75 4.18 4.86 1odyA1 ILE 13 HB -0.00 0.06 -0.08 -0.04 1.89 1.83 1odyA1 ILE 13 HG12 -0.01 0.01 -0.20 -0.04 1.49 1.25 1odyA1 ILE 13 HG13 -0.01 -0.02 -0.33 -0.04 1.21 0.81 1odyA1 ILE 13 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1odyA1 ILE 13 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 1odyA1 LYS 14 H 0.01 0.51 0.33 -0.55 8.42 8.71 1odyA1 LYS 14 HA -0.00 0.38 1.01 -0.75 4.32 4.95 1odyA1 LYS 14 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.76 1odyA1 LYS 14 HB3 0.00 -0.07 0.11 -0.04 1.79 1.79 1odyA1 LYS 14 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.24 1odyA1 LYS 14 HG3 -0.00 0.04 -0.25 -0.04 1.46 1.21 1odyA1 LYS 14 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 1odyA1 LYS 14 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.49 1odyA1 LYS 14 HE2 -0.00 -0.17 -0.10 -0.04 2.99 2.68 1odyA1 LYS 14 HE3 -0.00 0.11 -0.20 -0.04 2.99 2.85 1odyA1 ILE 15 H -0.01 0.80 0.22 -0.55 8.25 8.71 1odyA1 ILE 15 HA -0.01 0.24 0.82 -0.75 4.18 4.47 1odyA1 ILE 15 HB -0.04 0.03 -0.16 -0.04 1.89 1.67 1odyA1 ILE 15 HG12 -0.02 -0.01 -0.22 -0.04 1.49 1.20 1odyA1 ILE 15 HG13 -0.02 -0.12 -0.76 -0.04 1.21 0.27 1odyA1 ILE 15 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.76 1odyA1 ILE 15 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.68 1odyA1 GLY 16 H -0.02 0.23 0.14 -0.55 8.43 8.24 1odyA1 GLY 16 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 1odyA1 GLY 16 HA3 -0.04 0.16 0.42 -0.51 4.01 4.05 1odyA1 GLY 17 H -0.01 0.04 -0.21 -0.55 8.43 7.70 1odyA1 GLY 17 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1odyA1 GLY 17 HA3 -0.01 0.08 0.32 -0.51 4.01 3.90 1odyA1 GLN 18 H -0.02 0.51 -0.70 -0.55 8.47 7.71 1odyA1 GLN 18 HA -0.01 0.19 1.04 -0.75 4.36 4.82 1odyA1 GLN 18 HB2 -0.02 0.06 -0.04 -0.04 2.15 2.10 1odyA1 GLN 18 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1odyA1 GLN 18 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1odyA1 GLN 18 HG3 -0.02 0.26 -0.07 -0.04 2.39 2.52 1odyA1 GLN 18 HE21 -0.03 -0.20 0.08 -0.04 6.97 6.78 1odyA1 GLN 18 HE22 -0.03 0.22 0.11 -0.04 7.69 7.95 1odyA1 LEU 19 H -0.01 0.16 0.17 -0.55 8.37 8.15 1odyA1 LEU 19 HA -0.01 0.28 0.92 -0.75 4.35 4.79 1odyA1 LEU 19 HB2 -0.00 -0.03 0.16 -0.04 1.64 1.73 1odyA1 LEU 19 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 1odyA1 LEU 19 HG 0.00 0.00 -0.07 -0.04 1.64 1.54 1odyA1 LEU 19 HD13 -0.00 0.01 -0.24 -0.04 0.93 0.65 1odyA1 LEU 19 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1odyA1 LYS 20 H -0.01 0.66 0.39 -0.55 8.42 8.91 1odyA1 LYS 20 HA -0.01 0.12 0.83 -0.75 4.32 4.51 1odyA1 LYS 20 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.75 1odyA1 LYS 20 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1odyA1 LYS 20 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.43 1odyA1 LYS 20 HG3 -0.01 -0.04 -0.89 -0.04 1.46 0.47 1odyA1 LYS 20 HD2 -0.02 0.00 -0.19 -0.04 1.69 1.44 1odyA1 LYS 20 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 1odyA1 LYS 20 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1odyA1 LYS 20 HE3 -0.02 -0.01 -0.13 -0.04 2.99 2.79 1odyA1 GLU 21 H -0.01 0.17 0.22 -0.55 8.60 8.44 1odyA1 GLU 21 HA -0.01 0.29 0.94 -0.75 4.29 4.76 1odyA1 GLU 21 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1odyA1 GLU 21 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.96 1odyA1 GLU 21 HG2 -0.00 0.10 -0.12 -0.04 2.34 2.28 1odyA1 GLU 21 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.19 1odyA1 ALA 22 H -0.01 0.59 0.34 -0.55 8.40 8.78 1odyA1 ALA 22 HA -0.01 0.18 0.68 -0.75 4.34 4.43 1odyA1 ALA 22 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.10 1odyA1 LEU 23 H -0.01 0.56 0.24 -0.55 8.37 8.62 1odyA1 LEU 23 HA -0.01 0.23 0.57 -0.75 4.35 4.38 1odyA1 LEU 23 HB2 -0.02 0.11 0.17 -0.04 1.64 1.87 1odyA1 LEU 23 HB3 -0.02 -0.11 0.02 -0.04 1.64 1.50 1odyA1 LEU 23 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 1odyA1 LEU 23 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1odyA1 LEU 23 HD23 -0.02 0.04 -0.16 -0.04 0.89 0.71 1odyA1 LEU 24 H -0.02 0.77 0.34 -0.55 8.37 8.92 1odyA1 LEU 24 HA -0.02 0.03 0.57 -0.75 4.35 4.18 1odyA1 LEU 24 HB2 -0.02 0.11 0.28 -0.04 1.64 1.97 1odyA1 LEU 24 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 1odyA1 LEU 24 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1odyA1 LEU 24 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.73 1odyA1 LEU 24 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1odyA1 ASP 25 H -0.02 0.75 0.29 -0.55 8.40 8.87 1odyA1 ASP 25 HA -0.03 0.12 0.91 -0.75 4.63 4.87 1odyA1 ASP 25 HB2 -0.02 0.08 -0.15 -0.04 2.71 2.58 1odyA1 ASP 25 HB3 -0.02 0.02 0.08 -0.04 2.70 2.73 1odyA1 THR 26 H -0.02 0.26 0.06 -0.55 8.28 8.02 1odyA1 THR 26 HA -0.01 0.07 0.30 -0.75 4.39 3.99 1odyA1 THR 26 HB -0.01 0.02 0.03 -0.04 4.32 4.31 1odyA1 THR 26 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1odyA1 GLY 27 H -0.03 0.01 -0.47 -0.55 8.43 7.40 1odyA1 GLY 27 HA2 -0.03 0.17 0.63 -0.51 4.01 4.28 1odyA1 GLY 27 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 1odyA1 ALA 28 H -0.02 0.50 -0.28 -0.55 8.40 8.05 1odyA1 ALA 28 HA -0.03 0.11 0.75 -0.75 4.34 4.42 1odyA1 ALA 28 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1odyA1 ASP 29 H -0.02 0.19 0.13 -0.55 8.40 8.16 1odyA1 ASP 29 HA -0.01 0.15 0.73 -0.75 4.63 4.75 1odyA1 ASP 29 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.75 1odyA1 ASP 29 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1odyA1 ASP 30 H -0.01 0.09 -0.03 -0.55 8.40 7.90 1odyA1 ASP 30 HA 0.01 0.17 0.89 -0.75 4.63 4.94 1odyA1 ASP 30 HB2 0.00 0.00 -0.13 -0.04 2.71 2.54 1odyA1 ASP 30 HB3 0.02 0.07 -0.02 -0.04 2.70 2.72 1odyA1 THR 31 H 0.01 0.24 0.16 -0.55 8.28 8.14 1odyA1 THR 31 HA -0.00 0.17 0.79 -0.75 4.39 4.59 1odyA1 THR 31 HB 0.01 0.15 0.29 -0.04 4.32 4.74 1odyA1 THR 31 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.13 1odyA1 VAL 32 H -0.01 0.41 0.31 -0.55 8.24 8.40 1odyA1 VAL 32 HA 0.00 0.26 1.08 -0.75 4.13 4.72 1odyA1 VAL 32 HB -0.00 -0.02 -0.13 -0.04 2.12 1.93 1odyA1 VAL 32 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1odyA1 VAL 32 HG23 -0.02 0.00 -0.36 -0.04 0.95 0.53 1odyA1 LEU 33 H -0.01 0.86 0.41 -0.55 8.37 9.08 1odyA1 LEU 33 HA -0.02 0.05 1.02 -0.75 4.35 4.65 1odyA1 LEU 33 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 1odyA1 LEU 33 HB3 -0.03 0.06 -0.03 -0.04 1.64 1.60 1odyA1 LEU 33 HG -0.01 -0.09 -0.30 -0.04 1.64 1.19 1odyA1 LEU 33 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.70 1odyA1 LEU 33 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 1odyA1 GLU 34 H -0.02 0.04 0.03 -0.55 8.60 8.11 1odyA1 GLU 34 HA -0.03 0.22 0.46 -0.75 4.29 4.20 1odyA1 GLU 34 HB2 -0.02 0.02 0.11 -0.04 2.09 2.15 1odyA1 GLU 34 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1odyA1 GLU 34 HG2 -0.02 -0.15 -0.03 -0.04 2.34 2.09 1odyA1 GLU 34 HG3 -0.02 0.20 -0.25 -0.04 2.34 2.23 1odyA1 GLU 35 H -0.03 0.09 0.16 -0.55 8.60 8.28 1odyA1 GLU 35 HA -0.05 0.00 0.33 -0.75 4.29 3.82 1odyA1 GLU 35 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.12 1odyA1 GLU 35 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.89 1odyA1 GLU 35 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1odyA1 GLU 35 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 1odyA1 MET 36 H -0.05 0.26 0.23 -0.55 8.47 8.36 1odyA1 MET 36 HA -0.03 0.14 0.64 -0.75 4.52 4.51 1odyA1 MET 36 HB2 -0.05 -0.03 -0.07 -0.04 2.15 1.97 1odyA1 MET 36 HB3 -0.04 0.07 -0.22 -0.04 2.03 1.80 1odyA1 MET 36 HG2 -0.07 0.11 -0.14 -0.04 2.63 2.48 1odyA1 MET 36 HG3 -0.11 -0.04 -0.51 -0.04 2.56 1.86 1odyA1 MET 36 HE3 -0.06 0.02 -0.24 -0.04 2.10 1.78 1odyA1 SER 37 H -0.03 0.15 0.08 -0.55 8.46 8.12 1odyA1 SER 37 HA -0.01 0.02 0.38 -0.75 4.49 4.12 1odyA1 SER 37 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.02 1odyA1 SER 37 HB3 -0.02 0.06 0.21 -0.04 3.93 4.14 1odyA1 LEU 38 H -0.04 0.24 0.28 -0.55 8.37 8.30 1odyA1 LEU 38 HA -0.10 0.17 0.81 -0.75 4.35 4.47 1odyA1 LEU 38 HB2 -0.32 0.05 -0.14 -0.04 1.64 1.20 1odyA1 LEU 38 HB3 -0.74 -0.00 -0.08 -0.04 1.64 0.78 1odyA1 LEU 38 HG -0.30 0.03 -0.01 -0.04 1.64 1.31 1odyA1 LEU 38 HD13 -0.12 0.00 -0.13 -0.04 0.93 0.64 1odyA1 LEU 38 HD23 -0.42 -0.02 -0.16 -0.04 0.89 0.25 1odyA1 PRO 39 HA 0.11 0.10 0.83 -0.51 4.44 4.97 1odyA1 PRO 39 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 1odyA1 PRO 39 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1odyA1 PRO 39 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1odyA1 PRO 39 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1odyA1 PRO 39 HD2 -0.08 0.08 0.23 -0.04 3.68 3.87 1odyA1 PRO 39 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 1odyA1 GLY 40 H 0.15 0.14 0.20 -0.55 8.43 8.38 1odyA1 GLY 40 HA2 0.10 -0.02 0.33 -0.51 4.01 3.91 1odyA1 GLY 40 HA3 0.20 0.26 0.97 -0.51 4.01 4.93 1odyA1 ALA 41 H 0.08 0.17 0.18 -0.55 8.40 8.28 1odyA1 ALA 41 HA -0.15 0.09 0.74 -0.75 4.34 4.26 1odyA1 ALA 41 HB3 -0.07 0.01 0.12 -0.04 1.41 1.42 1odyA1 TRP 42 H -0.52 0.17 0.20 -0.55 7.97 7.27 1odyA1 TRP 42 HA -0.41 0.31 0.96 -0.75 4.62 4.73 1odyA1 TRP 42 HB2 -0.71 -0.07 -0.18 -0.04 3.23 2.23 1odyA1 TRP 42 HB3 -1.68 0.02 -0.24 -0.04 3.23 1.29 1odyA1 TRP 42 HD1 -0.04 0.11 -0.05 -0.04 7.22 7.20 1odyA1 TRP 42 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.16 1odyA1 TRP 42 HE3 -0.14 -0.01 -0.60 -0.04 7.59 6.80 1odyA1 TRP 42 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 1odyA1 TRP 42 HZ3 -0.05 -0.01 -0.06 -0.04 7.13 6.97 1odyA1 TRP 42 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 1odyA1 LYS 43 H 0.21 0.51 0.35 -0.55 8.42 8.94 1odyA1 LYS 43 HA 0.14 0.19 1.01 -0.75 4.32 4.91 1odyA1 LYS 43 HB2 0.06 0.12 0.00 -0.04 1.87 2.01 1odyA1 LYS 43 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1odyA1 LYS 43 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.25 1odyA1 LYS 43 HG3 0.05 0.01 0.08 -0.04 1.46 1.55 1odyA1 LYS 43 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1odyA1 LYS 43 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1odyA1 LYS 43 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1odyA1 LYS 43 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1odyA1 PRO 44 HA 0.14 0.30 0.60 -0.51 4.44 4.98 1odyA1 PRO 44 HB2 0.10 -0.00 0.06 -0.04 2.28 2.40 1odyA1 PRO 44 HB3 0.15 0.03 0.15 -0.04 2.02 2.31 1odyA1 PRO 44 HG2 0.12 0.02 0.11 -0.04 2.03 2.24 1odyA1 PRO 44 HG3 0.36 0.04 0.10 -0.04 2.03 2.49 1odyA1 PRO 44 HD2 0.09 0.10 0.25 -0.04 3.68 4.07 1odyA1 PRO 44 HD3 0.23 0.16 0.27 -0.04 3.65 4.26 1odyA1 LYS 45 H 0.06 0.58 0.52 -0.55 8.42 9.03 1odyA1 LYS 45 HA 0.05 0.05 0.43 -0.75 4.32 4.10 1odyA1 LYS 45 HB2 0.05 0.11 -0.15 -0.04 1.87 1.84 1odyA1 LYS 45 HB3 0.04 -0.06 -0.11 -0.04 1.79 1.63 1odyA1 LYS 45 HG2 0.06 -0.06 0.14 -0.04 1.46 1.56 1odyA1 LYS 45 HG3 0.05 0.06 0.09 -0.04 1.46 1.61 1odyA1 LYS 45 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1odyA1 LYS 45 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.49 1odyA1 LYS 45 HE2 0.06 0.06 0.00 -0.04 2.99 3.07 1odyA1 LYS 45 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1odyA1 MET 46 H 0.07 0.31 0.19 -0.55 8.47 8.49 1odyA1 MET 46 HA 0.10 0.48 0.85 -0.75 4.52 5.19 1odyA1 MET 46 HB2 0.06 -0.03 0.07 -0.04 2.15 2.22 1odyA1 MET 46 HB3 0.13 0.00 -0.05 -0.04 2.03 2.07 1odyA1 MET 46 HG2 0.04 -0.06 -1.07 -0.04 2.63 1.51 1odyA1 MET 46 HG3 0.01 0.01 -0.16 -0.04 2.56 2.37 1odyA1 MET 46 HE3 -0.01 -0.01 -0.14 -0.04 2.10 1.91 1odyA1 ILE 47 H 0.11 0.49 0.28 -0.55 8.25 8.58 1odyA1 ILE 47 HA 0.13 0.21 1.04 -0.75 4.18 4.80 1odyA1 ILE 47 HB -0.05 0.11 -0.08 -0.04 1.89 1.84 1odyA1 ILE 47 HG12 0.01 -0.00 -0.18 -0.04 1.49 1.28 1odyA1 ILE 47 HG13 0.04 -0.07 -0.22 -0.04 1.21 0.92 1odyA1 ILE 47 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1odyA1 ILE 47 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 1odyA1 GLY 48 H -0.33 0.14 0.15 -0.55 8.43 7.85 1odyA1 GLY 48 HA2 -0.89 0.12 0.76 -0.51 4.01 3.49 1odyA1 GLY 48 HA3 -1.21 0.06 0.28 -0.51 4.01 2.63 1odyA1 GLY 49 H -0.29 0.40 0.17 -0.55 8.43 8.16 1odyA1 GLY 49 HA2 -0.12 0.15 0.67 -0.51 4.01 4.20 1odyA1 GLY 49 HA3 -0.11 -0.02 0.31 -0.51 4.01 3.69 1odyA1 ILE 50 H -0.06 0.10 0.16 -0.55 8.25 7.90 1odyA1 ILE 50 HA -0.05 0.18 0.67 -0.75 4.18 4.23 1odyA1 ILE 50 HB -0.04 -0.04 0.17 -0.04 1.89 1.94 1odyA1 ILE 50 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 1odyA1 ILE 50 HG13 -0.03 0.03 0.10 -0.04 1.21 1.26 1odyA1 ILE 50 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1odyA1 ILE 50 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 1odyA1 GLY 51 H -0.04 0.04 0.05 -0.55 8.43 7.94 1odyA1 GLY 51 HA2 -0.01 0.13 0.35 -0.51 4.01 3.97 1odyA1 GLY 51 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1odyA1 GLY 52 H -0.05 0.13 -0.60 -0.55 8.43 7.36 1odyA1 GLY 52 HA2 0.03 0.06 0.22 -0.51 4.01 3.81 1odyA1 GLY 52 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 1odyA1 PHE 53 H 0.19 0.16 0.12 -0.55 8.34 8.26 1odyA1 PHE 53 HA -0.01 0.16 0.83 -0.75 4.62 4.85 1odyA1 PHE 53 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 1odyA1 PHE 53 HB3 -0.00 0.04 -0.10 -0.04 3.06 2.96 1odyA1 PHE 53 HD2 -0.00 -0.01 -0.28 -0.04 7.28 6.95 1odyA1 PHE 53 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.30 1odyA1 PHE 53 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1odyA1 ILE 54 H 0.09 0.61 0.30 -0.55 8.25 8.70 1odyA1 ILE 54 HA 0.06 0.37 1.35 -0.75 4.18 5.21 1odyA1 ILE 54 HB 0.01 0.03 0.03 -0.04 1.89 1.91 1odyA1 ILE 54 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.32 1odyA1 ILE 54 HG13 0.01 -0.11 -0.13 -0.04 1.21 0.95 1odyA1 ILE 54 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1odyA1 ILE 54 HD13 -0.01 0.02 -0.31 -0.04 0.88 0.54 1odyA1 LYS 55 H 0.02 0.17 0.16 -0.55 8.42 8.22 1odyA1 LYS 55 HA 0.03 0.14 0.72 -0.75 4.32 4.45 1odyA1 LYS 55 HB2 -0.02 0.00 0.07 -0.04 1.87 1.88 1odyA1 LYS 55 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1odyA1 LYS 55 HG2 0.02 -0.09 0.18 -0.04 1.46 1.53 1odyA1 LYS 55 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 1odyA1 LYS 55 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1odyA1 LYS 55 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.60 1odyA1 LYS 55 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1odyA1 LYS 55 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1odyA1 VAL 56 H 0.01 1.03 0.47 -0.55 8.24 9.20 1odyA1 VAL 56 HA -0.08 0.29 1.14 -0.75 4.13 4.72 1odyA1 VAL 56 HB -0.02 -0.02 -0.13 -0.04 2.12 1.90 1odyA1 VAL 56 HG13 -0.01 -0.02 -0.46 -0.04 0.97 0.44 1odyA1 VAL 56 HG23 0.02 -0.01 -0.41 -0.04 0.95 0.51 1odyA1 ARG 57 H -0.15 0.55 0.30 -0.55 8.46 8.60 1odyA1 ARG 57 HA -0.12 0.17 0.62 -0.75 4.34 4.25 1odyA1 ARG 57 HB2 -0.38 0.02 0.18 -0.04 1.90 1.68 1odyA1 ARG 57 HB3 -0.90 0.00 -0.08 -0.04 1.80 0.78 1odyA1 ARG 57 HG2 -1.73 0.02 -0.19 -0.04 1.67 -0.28 1odyA1 ARG 57 HG3 -0.65 -0.05 -0.17 -0.04 1.67 0.76 1odyA1 ARG 57 HD2 -3.32 0.01 -0.07 -0.04 3.22 -0.20 1odyA1 ARG 57 HD3 -1.02 -0.01 -0.07 -0.04 3.22 2.08 1odyA1 GLN 58 H 0.09 1.03 0.37 -0.55 8.47 9.41 1odyA1 GLN 58 HA 0.08 0.15 0.87 -0.75 4.36 4.71 1odyA1 GLN 58 HB2 0.06 -0.03 0.01 -0.04 2.15 2.15 1odyA1 GLN 58 HB3 0.07 0.04 0.21 -0.04 2.02 2.30 1odyA1 GLN 58 HG2 0.06 -0.07 -0.52 -0.04 2.40 1.83 1odyA1 GLN 58 HG3 0.08 0.06 -0.19 -0.04 2.39 2.30 1odyA1 GLN 58 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1odyA1 GLN 58 HE22 0.04 -0.05 -0.10 -0.04 7.69 7.54 1odyA1 TYR 59 H 0.24 0.74 0.42 -0.55 8.29 9.14 1odyA1 TYR 59 HA 0.12 0.17 0.78 -0.75 4.56 4.87 1odyA1 TYR 59 HB2 0.05 -0.00 0.13 -0.04 3.06 3.19 1odyA1 TYR 59 HB3 0.07 0.09 -0.01 -0.04 2.98 3.09 1odyA1 TYR 59 HD2 0.07 0.10 -0.19 -0.04 7.15 7.08 1odyA1 TYR 59 HE2 0.03 0.02 -0.31 -0.04 6.85 6.55 1odyA1 ASP 60 H 0.14 0.25 0.18 -0.55 8.40 8.43 1odyA1 ASP 60 HA 0.08 0.08 0.92 -0.75 4.63 4.96 1odyA1 ASP 60 HB2 0.06 0.06 0.05 -0.04 2.71 2.84 1odyA1 ASP 60 HB3 0.05 -0.05 0.08 -0.04 2.70 2.74 1odyA1 GLN 61 H 0.05 0.04 -0.12 -0.55 8.47 7.90 1odyA1 GLN 61 HA 0.04 -0.02 0.19 -0.75 4.36 3.82 1odyA1 GLN 61 HB2 0.05 0.06 -0.56 -0.04 2.15 1.66 1odyA1 GLN 61 HB3 0.04 0.02 0.17 -0.04 2.02 2.21 1odyA1 GLN 61 HG2 0.03 -0.05 -0.04 -0.04 2.40 2.30 1odyA1 GLN 61 HG3 0.03 0.02 -0.05 -0.04 2.39 2.35 1odyA1 GLN 61 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1odyA1 GLN 61 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1odyA1 ILE 62 H 0.05 0.82 -0.02 -0.55 8.25 8.55 1odyA1 ILE 62 HA 0.03 0.15 0.92 -0.75 4.18 4.52 1odyA1 ILE 62 HB 0.02 0.00 0.02 -0.04 1.89 1.89 1odyA1 ILE 62 HG12 0.10 -0.01 -0.46 -0.04 1.49 1.08 1odyA1 ILE 62 HG13 0.05 -0.05 -0.11 -0.04 1.21 1.06 1odyA1 ILE 62 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.75 1odyA1 ILE 62 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1odyA1 LEU 63 H 0.01 0.16 0.19 -0.55 8.37 8.18 1odyA1 LEU 63 HA 0.01 0.18 0.79 -0.75 4.35 4.57 1odyA1 LEU 63 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1odyA1 LEU 63 HB3 0.01 -0.07 0.16 -0.04 1.64 1.69 1odyA1 LEU 63 HG 0.01 -0.01 -0.53 -0.04 1.64 1.07 1odyA1 LEU 63 HD13 0.01 0.03 -0.07 -0.04 0.93 0.87 1odyA1 LEU 63 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1odyA1 ILE 64 H 0.01 0.80 0.44 -0.55 8.25 8.96 1odyA1 ILE 64 HA 0.00 0.28 1.15 -0.75 4.18 4.86 1odyA1 ILE 64 HB 0.01 -0.01 -0.00 -0.04 1.89 1.84 1odyA1 ILE 64 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.35 1odyA1 ILE 64 HG13 -0.00 0.02 -0.44 -0.04 1.21 0.75 1odyA1 ILE 64 HG23 0.00 -0.02 -0.37 -0.04 0.93 0.50 1odyA1 ILE 64 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.61 1odyA1 GLU 65 H 0.01 0.60 0.28 -0.55 8.60 8.94 1odyA1 GLU 65 HA 0.04 0.40 0.95 -0.75 4.29 4.92 1odyA1 GLU 65 HB2 0.02 -0.11 0.18 -0.04 2.09 2.14 1odyA1 GLU 65 HB3 0.04 -0.07 -0.05 -0.04 1.99 1.86 1odyA1 GLU 65 HG2 0.02 0.06 -0.20 -0.04 2.34 2.18 1odyA1 GLU 65 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 1odyA1 ILE 66 H 0.05 0.81 0.11 -0.55 8.25 8.68 1odyA1 ILE 66 HA 0.00 0.11 0.91 -0.75 4.18 4.45 1odyA1 ILE 66 HB -0.03 0.10 0.03 -0.04 1.89 1.95 1odyA1 ILE 66 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.21 1odyA1 ILE 66 HG13 0.00 -0.07 -0.41 -0.04 1.21 0.69 1odyA1 ILE 66 HG23 -0.05 0.00 -0.27 -0.04 0.93 0.57 1odyA1 ILE 66 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1odyA1 CYS 67 H 0.01 0.54 0.18 -0.55 8.50 8.68 1odyA1 CYS 67 HA 0.03 -0.00 0.37 -0.75 4.58 4.22 1odyA1 CYS 67 HB2 -0.04 -0.07 -0.16 -0.04 2.97 2.65 1odyA1 CYS 67 HB3 -0.03 0.16 0.27 -0.04 2.97 3.33 1odyA1 GLY 68 H 0.05 0.10 -0.19 -0.55 8.43 7.85 1odyA1 GLY 68 HA2 0.05 -0.06 0.15 -0.51 4.01 3.64 1odyA1 GLY 68 HA3 0.05 0.02 0.25 -0.51 4.01 3.83 1odyA1 HIS 69 H 0.15 0.00 -0.41 -0.55 8.41 7.61 1odyA1 HIS 69 HA 0.00 0.14 0.76 -0.75 4.63 4.79 1odyA1 HIS 69 HB2 0.00 0.05 0.05 -0.04 3.26 3.33 1odyA1 HIS 69 HB3 0.00 0.02 -0.14 -0.04 3.20 3.05 1odyA1 HIS 69 HD2 0.00 0.00 0.04 -0.04 6.97 6.97 1odyA1 HIS 69 HE1 0.00 -0.08 0.03 -0.04 7.75 7.66 1odyA1 LYS 70 H 0.05 0.14 0.13 -0.55 8.42 8.18 1odyA1 LYS 70 HA 0.04 0.24 0.68 -0.75 4.32 4.53 1odyA1 LYS 70 HB2 0.02 -0.02 0.13 -0.04 1.87 1.95 1odyA1 LYS 70 HB3 0.02 0.01 -0.13 -0.04 1.79 1.65 1odyA1 LYS 70 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1odyA1 LYS 70 HG3 0.02 0.05 -0.10 -0.04 1.46 1.39 1odyA1 LYS 70 HD2 0.01 -0.05 -0.17 -0.04 1.69 1.44 1odyA1 LYS 70 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1odyA1 LYS 70 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1odyA1 LYS 70 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 1odyA1 ALA 71 H 0.03 0.60 0.45 -0.55 8.40 8.92 1odyA1 ALA 71 HA 0.03 0.19 0.81 -0.75 4.34 4.61 1odyA1 ALA 71 HB3 0.02 0.01 -0.05 -0.04 1.41 1.34 1odyA1 ILE 72 H 0.02 0.24 0.14 -0.55 8.25 8.10 1odyA1 ILE 72 HA 0.02 0.30 0.93 -0.75 4.18 4.67 1odyA1 ILE 72 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1odyA1 ILE 72 HG12 0.02 0.02 -0.11 -0.04 1.49 1.37 1odyA1 ILE 72 HG13 0.02 -0.04 -0.24 -0.04 1.21 0.91 1odyA1 ILE 72 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 1odyA1 ILE 72 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 1odyA1 GLY 73 H 0.02 0.71 0.18 -0.55 8.43 8.80 1odyA1 GLY 73 HA2 0.03 0.05 0.39 -0.51 4.01 3.96 1odyA1 GLY 73 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 1odyA1 THR 74 H 0.03 0.16 0.20 -0.55 8.28 8.13 1odyA1 THR 74 HA 0.07 0.32 0.95 -0.75 4.39 4.98 1odyA1 THR 74 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 1odyA1 THR 74 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1odyA1 VAL 75 H 0.10 0.69 0.39 -0.55 8.24 8.87 1odyA1 VAL 75 HA 0.04 0.09 0.71 -0.75 4.13 4.22 1odyA1 VAL 75 HB 0.05 0.02 0.04 -0.04 2.12 2.18 1odyA1 VAL 75 HG13 -0.00 0.00 -0.25 -0.04 0.97 0.68 1odyA1 VAL 75 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.66 1odyA1 LEU 76 H 0.04 0.43 0.29 -0.55 8.37 8.58 1odyA1 LEU 76 HA 0.09 0.29 0.81 -0.75 4.35 4.79 1odyA1 LEU 76 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1odyA1 LEU 76 HB3 0.02 -0.02 -0.12 -0.04 1.64 1.47 1odyA1 LEU 76 HG 0.03 0.02 -0.13 -0.04 1.64 1.52 1odyA1 LEU 76 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 1odyA1 LEU 76 HD23 0.05 0.02 -0.25 -0.04 0.89 0.67 1odyA1 VAL 77 H 0.03 0.41 0.31 -0.55 8.24 8.44 1odyA1 VAL 77 HA -0.01 0.35 1.03 -0.75 4.13 4.74 1odyA1 VAL 77 HB 0.08 -0.03 0.17 -0.04 2.12 2.29 1odyA1 VAL 77 HG13 -0.05 0.07 -0.07 -0.04 0.97 0.87 1odyA1 VAL 77 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.67 1odyA1 GLY 78 H -0.03 0.70 0.20 -0.55 8.43 8.75 1odyA1 GLY 78 HA2 -0.07 0.11 0.51 -0.51 4.01 4.05 1odyA1 GLY 78 HA3 -0.04 0.08 0.27 -0.51 4.01 3.81 1odyA1 PRO 79 HA -0.02 0.15 0.57 -0.51 4.44 4.63 1odyA1 PRO 79 HB2 -0.01 0.03 0.18 -0.04 2.28 2.43 1odyA1 PRO 79 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1odyA1 PRO 79 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 1odyA1 PRO 79 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 1odyA1 PRO 79 HD2 -0.02 0.08 0.02 -0.04 3.68 3.71 1odyA1 PRO 79 HD3 -0.04 0.23 0.25 -0.04 3.65 4.06 1odyA1 THR 80 H -0.02 0.17 -0.63 -0.55 8.28 7.25 1odyA1 THR 80 HA -0.02 0.07 0.40 -0.75 4.39 4.09 1odyA1 THR 80 HB -0.02 -0.05 -0.14 -0.04 4.32 4.07 1odyA1 THR 80 HG23 -0.02 0.03 -0.45 -0.04 1.22 0.74 1odyA1 PRO 81 HA -0.01 0.13 0.51 -0.51 4.44 4.56 1odyA1 PRO 81 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1odyA1 PRO 81 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1odyA1 PRO 81 HG2 -0.02 -0.00 0.06 -0.04 2.03 2.03 1odyA1 PRO 81 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1odyA1 PRO 81 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1odyA1 PRO 81 HD3 -0.02 0.12 0.22 -0.04 3.65 3.92 1odyA1 VAL 82 H -0.02 0.18 -0.09 -0.55 8.24 7.76 1odyA1 VAL 82 HA -0.01 0.22 0.90 -0.75 4.13 4.48 1odyA1 VAL 82 HB -0.02 0.08 -0.47 -0.04 2.12 1.66 1odyA1 VAL 82 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1odyA1 VAL 82 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 1odyA1 ASN 83 H -0.01 0.17 0.15 -0.55 8.53 8.29 1odyA1 ASN 83 HA -0.02 0.06 0.58 -0.75 4.76 4.63 1odyA1 ASN 83 HB2 -0.01 0.09 0.40 -0.04 2.88 3.32 1odyA1 ASN 83 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 1odyA1 ASN 83 HD21 -0.02 -0.03 0.05 -0.04 7.03 7.00 1odyA1 ASN 83 HD22 -0.01 0.43 0.22 -0.04 7.74 8.33 1odyA1 ILE 84 H -0.02 0.76 0.39 -0.55 8.25 8.84 1odyA1 ILE 84 HA -0.02 0.20 1.05 -0.75 4.18 4.65 1odyA1 ILE 84 HB -0.02 -0.04 0.29 -0.04 1.89 2.08 1odyA1 ILE 84 HG12 -0.02 0.00 -0.11 -0.04 1.49 1.32 1odyA1 ILE 84 HG13 -0.02 0.13 -0.41 -0.04 1.21 0.87 1odyA1 ILE 84 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.66 1odyA1 ILE 84 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1odyA1 ILE 85 H -0.02 0.72 0.19 -0.55 8.25 8.59 1odyA1 ILE 85 HA -0.01 0.06 0.74 -0.75 4.18 4.22 1odyA1 ILE 85 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1odyA1 ILE 85 HG12 -0.02 0.01 -0.32 -0.04 1.49 1.13 1odyA1 ILE 85 HG13 -0.02 0.02 -0.20 -0.04 1.21 0.97 1odyA1 ILE 85 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1odyA1 ILE 85 HD13 -0.01 -0.00 -0.34 -0.04 0.88 0.48 1odyA1 GLY 86 H -0.01 0.07 -0.07 -0.55 8.43 7.88 1odyA1 GLY 86 HA2 -0.01 0.32 0.56 -0.51 4.01 4.37 1odyA1 GLY 86 HA3 -0.01 0.09 -0.19 -0.51 4.01 3.40 1odyA1 ARG 87 H -0.01 0.74 0.09 -0.55 8.46 8.73 1odyA1 ARG 87 HA -0.01 -0.04 0.29 -0.75 4.34 3.83 1odyA1 ARG 87 HB2 -0.00 0.08 0.23 -0.04 1.90 2.17 1odyA1 ARG 87 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 1odyA1 ARG 87 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.60 1odyA1 ARG 87 HG3 -0.01 0.13 0.11 -0.04 1.67 1.85 1odyA1 ARG 87 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.16 1odyA1 ARG 87 HD3 -0.00 0.09 0.07 -0.04 3.22 3.34 1odyA1 ASN 88 H 0.00 0.21 -0.32 -0.55 8.53 7.88 1odyA1 ASN 88 HA 0.01 0.09 0.51 -0.75 4.76 4.61 1odyA1 ASN 88 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 1odyA1 ASN 88 HB3 0.01 0.14 0.20 -0.04 2.79 3.10 1odyA1 ASN 88 HD21 0.02 0.41 0.15 -0.04 7.03 7.57 1odyA1 ASN 88 HD22 0.02 -0.10 0.09 -0.04 7.74 7.70 1odyA1 LEU 89 H 0.00 0.38 -0.16 -0.55 8.37 8.04 1odyA1 LEU 89 HA 0.01 0.18 0.70 -0.75 4.35 4.48 1odyA1 LEU 89 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 1odyA1 LEU 89 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 1odyA1 LEU 89 HG 0.01 -0.06 -0.13 -0.04 1.64 1.41 1odyA1 LEU 89 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1odyA1 LEU 89 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 1odyA1 LEU 90 H -0.01 0.35 -0.12 -0.55 8.37 8.05 1odyA1 LEU 90 HA -0.02 0.06 0.21 -0.75 4.35 3.84 1odyA1 LEU 90 HB2 -0.01 0.03 -0.06 -0.04 1.64 1.57 1odyA1 LEU 90 HB3 -0.01 0.03 -0.10 -0.04 1.64 1.51 1odyA1 LEU 90 HG -0.01 0.13 -0.48 -0.04 1.64 1.23 1odyA1 LEU 90 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.56 1odyA1 LEU 90 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1odyA1 THR 91 H -0.00 0.43 -0.22 -0.55 8.28 7.94 1odyA1 THR 91 HA 0.00 0.09 0.46 -0.75 4.39 4.18 1odyA1 THR 91 HB 0.01 -0.02 -0.00 -0.04 4.32 4.26 1odyA1 THR 91 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1odyA1 GLN 92 H 0.01 0.13 -0.38 -0.55 8.47 7.67 1odyA1 GLN 92 HA 0.02 0.06 0.41 -0.75 4.36 4.09 1odyA1 GLN 92 HB2 0.01 0.05 0.18 -0.04 2.15 2.35 1odyA1 GLN 92 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1odyA1 GLN 92 HG2 0.02 -0.01 0.11 -0.04 2.40 2.47 1odyA1 GLN 92 HG3 0.01 0.03 0.10 -0.04 2.39 2.49 1odyA1 GLN 92 HE21 0.02 0.26 0.05 -0.04 6.97 7.26 1odyA1 GLN 92 HE22 0.01 0.11 0.11 -0.04 7.69 7.88 1odyA1 ILE 93 H -0.00 0.33 -0.22 -0.55 8.25 7.80 1odyA1 ILE 93 HA 0.06 0.14 0.58 -0.75 4.18 4.21 1odyA1 ILE 93 HB -0.15 0.02 0.09 -0.04 1.89 1.82 1odyA1 ILE 93 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.40 1odyA1 ILE 93 HG13 -0.12 0.02 -0.13 -0.04 1.21 0.94 1odyA1 ILE 93 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.78 1odyA1 ILE 93 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 1odyA1 GLY 94 H 0.01 0.36 -0.80 -0.55 8.43 7.46 1odyA1 GLY 94 HA2 0.01 0.04 0.27 -0.51 4.01 3.83 1odyA1 GLY 94 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 1odyA1 CYS 95 H -0.01 0.57 -0.04 -0.55 8.50 8.47 1odyA1 CYS 95 HA -0.01 0.11 0.66 -0.75 4.58 4.58 1odyA1 CYS 95 HB2 -0.04 0.03 -0.10 -0.04 2.97 2.82 1odyA1 CYS 95 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1odyA1 THR 96 H 0.00 0.20 0.18 -0.55 8.28 8.11 1odyA1 THR 96 HA 0.01 0.29 1.26 -0.75 4.39 5.19 1odyA1 THR 96 HB 0.01 0.09 0.10 -0.04 4.32 4.47 1odyA1 THR 96 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 1odyA1 LEU 97 H 0.02 0.14 0.16 -0.55 8.37 8.15 1odyA1 LEU 97 HA 0.04 0.10 0.66 -0.75 4.35 4.40 1odyA1 LEU 97 HB2 0.03 0.01 0.06 -0.04 1.64 1.69 1odyA1 LEU 97 HB3 0.08 -0.01 0.10 -0.04 1.64 1.76 1odyA1 LEU 97 HG 0.08 -0.02 -0.00 -0.04 1.64 1.66 1odyA1 LEU 97 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1odyA1 LEU 97 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1odyA1 ASN 98 H 0.09 0.27 0.11 -0.55 8.53 8.46 1odyA1 ASN 98 HA 0.00 0.09 0.61 -0.75 4.76 4.70 1odyA1 ASN 98 HB2 0.03 0.00 0.03 -0.04 2.88 2.91 1odyA1 ASN 98 HB3 0.00 -0.04 -0.05 -0.04 2.79 2.66 1odyA1 ASN 98 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1odyA1 ASN 98 HD22 -0.02 -0.07 -0.00 -0.04 7.74 7.61 1odyA1 PHE 99 H -0.23 0.15 -0.00 -0.55 8.34 7.70 1odyA1 PHE 99 HA -0.01 0.19 0.49 -0.75 4.62 4.54 1odyA1 PHE 99 HB2 -0.02 0.03 0.05 -0.04 3.15 3.17 1odyA1 PHE 99 HB3 -0.02 0.07 -0.26 -0.04 3.06 2.80 1odyA1 PHE 99 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.10 1odyA1 PHE 99 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1odyA1 PHE 99 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26