============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 9 0.900 7.396 39.942 -28.072 -99.200 -91.000 TYR 18 0.840 -2.946 37.677 -27.080 -99.200 -91.000 HIS 28 0.900 19.962 43.775 -18.870 -99.200 -91.000 TYR 31 0.840 16.199 36.748 -20.792 -99.200 -91.000 TYR 39 0.840 11.286 31.521 -27.045 -99.200 -91.000 HIS 42 0.900 12.028 23.641 -31.895 -99.200 -91.000 TYR 52 0.840 0.773 32.218 -28.680 -99.200 -91.000 TRP 54 1.040 9.585 26.205 -29.747 -99.200 -91.000 TRP6 54 1.020 9.212 23.880 -29.549 -99.200 -91.000 TYR 71 0.840 13.867 47.798 -32.800 -99.200 -91.000 PHE 72 1.000 12.228 43.684 -30.282 -99.200 -91.000 HIS 86 0.900 -1.398 43.372 -12.024 -99.200 -91.000 PHE 96 1.000 13.874 41.606 -7.414 -99.200 -91.000 HIS 112 0.900 16.033 37.929 -12.234 -99.200 -91.000 PHE 122 1.000 22.668 36.112 -13.720 -99.200 -91.000 TYR 130 0.840 -0.195 40.060 -11.634 -99.200 -91.000 TYR 132 0.840 7.107 36.639 -19.967 -99.200 -91.000 TYR 139 0.840 5.155 28.381 -19.331 -99.200 -91.000 PHE 140 1.000 12.103 30.172 -15.226 -99.200 -91.000 HIS 141 0.900 6.504 25.300 -8.101 -99.200 -91.000 TYR 168 0.840 9.352 45.167 -6.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h1oA1 VAL 12 HA -0.06 -0.05 0.19 -0.75 4.13 3.45 1h1oA1 VAL 12 HB -0.01 -0.04 -0.02 -0.04 2.12 2.01 1h1oA1 VAL 12 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1h1oA1 VAL 12 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1h1oA1 SER 13 H -0.17 0.21 0.09 -0.55 8.46 8.04 1h1oA1 SER 13 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1h1oA1 SER 13 HB2 -0.12 0.01 -0.02 -0.04 3.95 3.77 1h1oA1 SER 13 HB3 -0.34 0.05 0.13 -0.04 3.93 3.73 1h1oA1 SER 14 H -0.02 0.12 -0.64 -0.55 8.46 7.37 1h1oA1 SER 14 HA 0.05 -0.00 0.55 -0.75 4.49 4.34 1h1oA1 SER 14 HB2 0.00 0.04 0.01 -0.04 3.95 3.96 1h1oA1 SER 14 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 1h1oA1 ASP 15 H 0.06 0.16 -1.03 -0.55 8.40 7.05 1h1oA1 ASP 15 HA 0.05 0.11 0.66 -0.75 4.63 4.70 1h1oA1 ASP 15 HB2 0.05 0.41 0.11 -0.04 2.71 3.24 1h1oA1 ASP 15 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 1h1oA1 CYS 16 H 0.12 0.32 0.10 -0.55 8.50 8.50 1h1oA1 CYS 16 HA 0.17 0.25 1.04 -0.75 4.58 5.29 1h1oA1 CYS 16 HB2 0.39 0.05 0.07 -0.04 2.97 3.44 1h1oA1 CYS 16 HB3 0.17 0.01 0.05 -0.04 2.97 3.16 1h1oA1 MET 17 H 0.17 0.53 0.35 -0.55 8.47 8.97 1h1oA1 MET 17 HA 0.17 0.18 0.30 -0.75 4.52 4.41 1h1oA1 MET 17 HB2 0.09 -0.11 -0.02 -0.04 2.15 2.07 1h1oA1 MET 17 HB3 0.11 0.05 -0.11 -0.04 2.03 2.04 1h1oA1 MET 17 HG2 0.32 0.19 0.03 -0.04 2.63 3.12 1h1oA1 MET 17 HG3 0.24 0.06 0.06 -0.04 2.56 2.87 1h1oA1 MET 17 HE3 0.19 0.06 0.12 -0.04 2.10 2.43 1h1oA1 VAL 18 H 0.06 0.05 -0.58 -0.55 8.24 7.22 1h1oA1 VAL 18 HA 0.01 0.05 0.32 -0.75 4.13 3.76 1h1oA1 VAL 18 HB 0.02 -0.00 -0.06 -0.04 2.12 2.04 1h1oA1 VAL 18 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.81 1h1oA1 VAL 18 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1h1oA1 CYS 19 H -0.01 0.26 -0.17 -0.55 8.50 8.04 1h1oA1 CYS 19 HA -0.13 0.14 0.85 -0.75 4.58 4.69 1h1oA1 CYS 19 HB2 -0.23 0.11 0.14 -0.04 2.97 2.95 1h1oA1 CYS 19 HB3 -0.24 -0.07 0.02 -0.04 2.97 2.65 1h1oA1 HIS 20 H -0.00 0.59 0.15 -0.55 8.41 8.61 1h1oA1 HIS 20 HA -0.07 0.06 0.45 -0.75 4.63 4.32 1h1oA1 HIS 20 HB2 -0.04 -0.02 -0.11 -0.04 3.26 3.05 1h1oA1 HIS 20 HB3 -0.11 -0.07 0.10 -0.04 3.20 3.08 1h1oA1 HIS 20 HD2 -0.07 0.01 0.07 -0.04 6.97 6.93 1h1oA1 HIS 20 HE1 -0.11 -0.03 -0.04 -0.04 7.75 7.52 1h1oA1 GLY 21 H 0.00 0.06 -0.88 -0.55 8.43 7.07 1h1oA1 GLY 21 HA2 0.01 -0.00 0.25 -0.51 4.01 3.75 1h1oA1 GLY 21 HA3 0.02 0.36 0.15 -0.51 4.01 4.03 1h1oA1 MET 22 H 0.03 0.57 0.38 -0.55 8.47 8.91 1h1oA1 MET 22 HA 0.10 0.11 0.74 -0.75 4.52 4.72 1h1oA1 MET 22 HB2 0.07 0.07 -0.18 -0.04 2.15 2.06 1h1oA1 MET 22 HB3 0.04 -0.02 0.03 -0.04 2.03 2.03 1h1oA1 MET 22 HG2 0.04 -0.10 -0.02 -0.04 2.63 2.51 1h1oA1 MET 22 HG3 0.06 0.01 0.08 -0.04 2.56 2.67 1h1oA1 MET 22 HE3 0.01 -0.03 -0.05 -0.04 2.10 1.99 1h1oA1 THR 23 H 0.06 0.12 0.13 -0.55 8.28 8.03 1h1oA1 THR 23 HA 0.02 0.14 0.32 -0.75 4.39 4.12 1h1oA1 THR 23 HB 0.02 -0.12 0.10 -0.04 4.32 4.29 1h1oA1 THR 23 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 1h1oA1 GLY 24 H 0.02 -0.08 -0.39 -0.55 8.43 7.43 1h1oA1 GLY 24 HA2 0.00 0.20 0.83 -0.51 4.01 4.54 1h1oA1 GLY 24 HA3 0.01 -0.08 0.29 -0.51 4.01 3.71 1h1oA1 ARG 25 H 0.01 0.47 0.08 -0.55 8.46 8.47 1h1oA1 ARG 25 HA -0.01 0.13 1.05 -0.75 4.34 4.76 1h1oA1 ARG 25 HB2 -0.01 -0.07 -0.06 -0.04 1.90 1.72 1h1oA1 ARG 25 HB3 0.00 -0.13 0.16 -0.04 1.80 1.79 1h1oA1 ARG 25 HG2 -0.03 0.31 -0.17 -0.04 1.67 1.74 1h1oA1 ARG 25 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 1h1oA1 ARG 25 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1h1oA1 ARG 25 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 1h1oA1 ASP 26 H -0.01 0.06 0.09 -0.55 8.40 7.98 1h1oA1 ASP 26 HA -0.00 0.09 0.30 -0.75 4.63 4.26 1h1oA1 ASP 26 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.77 1h1oA1 ASP 26 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 1h1oA1 THR 27 H -0.02 0.01 0.05 -0.55 8.28 7.77 1h1oA1 THR 27 HA -0.06 0.14 0.22 -0.75 4.39 3.93 1h1oA1 THR 27 HB -0.12 -0.03 0.05 -0.04 4.32 4.18 1h1oA1 THR 27 HG23 -0.01 0.02 -0.27 -0.04 1.22 0.91 1h1oA1 LEU 28 H -0.18 0.83 0.36 -0.55 8.37 8.83 1h1oA1 LEU 28 HA -0.31 0.06 0.33 -0.75 4.35 3.68 1h1oA1 LEU 28 HB2 -0.35 -0.05 0.22 -0.04 1.64 1.42 1h1oA1 LEU 28 HB3 -1.37 -0.08 -0.02 -0.04 1.64 0.12 1h1oA1 LEU 28 HG -0.19 0.32 0.33 -0.04 1.64 2.06 1h1oA1 LEU 28 HD13 -0.17 -0.05 -0.03 -0.04 0.93 0.63 1h1oA1 LEU 28 HD23 -0.24 -0.02 0.06 -0.04 0.89 0.64 1h1oA1 TYR 29 H -0.05 0.18 -0.14 -0.55 8.29 7.73 1h1oA1 TYR 29 HA -0.04 0.24 0.66 -0.75 4.56 4.67 1h1oA1 TYR 29 HB2 -0.10 -0.18 -0.09 -0.04 3.06 2.65 1h1oA1 TYR 29 HB3 -0.05 0.02 0.10 -0.04 2.98 3.00 1h1oA1 TYR 29 HD2 -0.14 -0.02 -0.06 -0.04 7.15 6.90 1h1oA1 TYR 29 HE2 -0.12 0.01 -0.05 -0.04 6.85 6.64 1h1oA1 PRO 30 HA 0.08 0.09 0.38 -0.51 4.44 4.49 1h1oA1 PRO 30 HB2 0.06 0.03 0.01 -0.04 2.28 2.34 1h1oA1 PRO 30 HB3 0.09 -0.16 0.11 -0.04 2.02 2.02 1h1oA1 PRO 30 HG2 0.09 0.06 0.08 -0.04 2.03 2.22 1h1oA1 PRO 30 HG3 0.09 0.08 0.09 -0.04 2.03 2.24 1h1oA1 PRO 30 HD2 0.12 0.10 0.18 -0.04 3.68 4.04 1h1oA1 PRO 30 HD3 0.11 0.24 0.19 -0.04 3.65 4.15 1h1oA1 ILE 31 H 0.06 0.08 -0.47 -0.55 8.25 7.38 1h1oA1 ILE 31 HA 0.16 0.06 0.30 -0.75 4.18 3.94 1h1oA1 ILE 31 HB 0.04 0.01 -0.00 -0.04 1.89 1.89 1h1oA1 ILE 31 HG12 -0.06 -0.08 -0.10 -0.04 1.49 1.21 1h1oA1 ILE 31 HG13 -0.09 0.09 -0.29 -0.04 1.21 0.88 1h1oA1 ILE 31 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 1h1oA1 ILE 31 HD13 -0.25 0.01 -0.09 -0.04 0.88 0.51 1h1oA1 VAL 32 H 0.05 0.62 -0.38 -0.55 8.24 7.98 1h1oA1 VAL 32 HA -0.07 0.15 0.74 -0.75 4.13 4.20 1h1oA1 VAL 32 HB -0.09 -0.05 0.11 -0.04 2.12 2.05 1h1oA1 VAL 32 HG13 -0.45 0.05 -0.27 -0.04 0.97 0.26 1h1oA1 VAL 32 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 1h1oA1 PRO 33 HA -0.37 -0.06 0.52 -0.51 4.44 4.02 1h1oA1 PRO 33 HB2 -0.57 0.21 -0.03 -0.04 2.28 1.85 1h1oA1 PRO 33 HB3 -2.84 -0.05 0.01 -0.04 2.02 -0.89 1h1oA1 PRO 33 HG2 -0.09 0.04 -0.06 -0.04 2.03 1.88 1h1oA1 PRO 33 HG3 -0.30 -0.00 -0.01 -0.04 2.03 1.68 1h1oA1 PRO 33 HD2 -0.02 0.04 0.15 -0.04 3.68 3.81 1h1oA1 PRO 33 HD3 -0.14 0.23 0.12 -0.04 3.65 3.82 1h1oA1 ARG 34 H -0.12 -0.02 0.19 -0.55 8.46 7.96 1h1oA1 ARG 34 HA -0.01 0.14 0.54 -0.75 4.34 4.26 1h1oA1 ARG 34 HB2 -0.04 0.03 0.04 -0.04 1.90 1.89 1h1oA1 ARG 34 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1h1oA1 ARG 34 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 1h1oA1 ARG 34 HG3 -0.02 -0.13 0.12 -0.04 1.67 1.59 1h1oA1 ARG 34 HD2 -0.01 0.29 0.03 -0.04 3.22 3.49 1h1oA1 ARG 34 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1h1oA1 LEU 35 H -0.05 0.10 0.16 -0.55 8.37 8.03 1h1oA1 LEU 35 HA -0.10 0.22 0.86 -0.75 4.35 4.58 1h1oA1 LEU 35 HB2 -0.40 0.00 -0.02 -0.04 1.64 1.18 1h1oA1 LEU 35 HB3 -0.39 -0.06 -0.00 -0.04 1.64 1.15 1h1oA1 LEU 35 HG -0.45 0.12 -0.15 -0.04 1.64 1.13 1h1oA1 LEU 35 HD13 -1.62 -0.02 -0.06 -0.04 0.93 -0.81 1h1oA1 LEU 35 HD23 -0.26 0.05 -0.28 -0.04 0.89 0.35 1h1oA1 ALA 36 H 0.02 -0.03 0.06 -0.55 8.40 7.90 1h1oA1 ALA 36 HA 0.05 0.22 0.45 -0.75 4.34 4.30 1h1oA1 ALA 36 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1h1oA1 GLY 37 H -0.01 0.65 0.31 -0.55 8.43 8.84 1h1oA1 GLY 37 HA2 -0.03 0.36 0.49 -0.51 4.01 4.31 1h1oA1 GLY 37 HA3 -0.05 -0.04 0.47 -0.51 4.01 3.89 1h1oA1 GLN 38 H -0.01 0.49 -0.44 -0.55 8.47 7.96 1h1oA1 GLN 38 HA -0.19 -0.01 0.42 -0.75 4.36 3.83 1h1oA1 GLN 38 HB2 -0.00 0.11 -0.01 -0.04 2.15 2.20 1h1oA1 GLN 38 HB3 0.07 -0.04 -0.01 -0.04 2.02 1.99 1h1oA1 GLN 38 HG2 0.24 -0.01 -0.03 -0.04 2.40 2.56 1h1oA1 GLN 38 HG3 0.28 -0.05 -0.05 -0.04 2.39 2.52 1h1oA1 GLN 38 HE21 -0.10 0.43 0.06 -0.04 6.97 7.31 1h1oA1 GLN 38 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1h1oA1 HIS 39 H -0.25 0.06 0.17 -0.55 8.41 7.84 1h1oA1 HIS 39 HA 0.08 0.14 0.48 -0.75 4.63 4.57 1h1oA1 HIS 39 HB2 0.13 0.15 0.09 -0.04 3.26 3.59 1h1oA1 HIS 39 HB3 0.09 -0.20 0.13 -0.04 3.20 3.18 1h1oA1 HIS 39 HD2 0.06 0.11 -0.03 -0.04 6.97 7.07 1h1oA1 HIS 39 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 1h1oA1 LYS 40 H 0.17 0.19 0.17 -0.55 8.42 8.39 1h1oA1 LYS 40 HA 0.11 0.17 0.31 -0.75 4.32 4.16 1h1oA1 LYS 40 HB2 0.09 -0.10 0.15 -0.04 1.87 1.97 1h1oA1 LYS 40 HB3 0.07 0.01 -0.05 -0.04 1.79 1.78 1h1oA1 LYS 40 HG2 0.08 0.12 -0.12 -0.04 1.46 1.50 1h1oA1 LYS 40 HG3 0.09 0.05 0.10 -0.04 1.46 1.66 1h1oA1 LYS 40 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1h1oA1 LYS 40 HD3 0.05 0.06 0.03 -0.04 1.68 1.77 1h1oA1 LYS 40 HE2 0.06 -0.08 0.04 -0.04 2.99 2.97 1h1oA1 LYS 40 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1h1oA1 SER 41 H 0.11 0.11 -0.09 -0.55 8.46 8.04 1h1oA1 SER 41 HA 0.05 0.05 0.30 -0.75 4.49 4.13 1h1oA1 SER 41 HB2 0.04 0.05 -0.11 -0.04 3.95 3.89 1h1oA1 SER 41 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 1h1oA1 TYR 42 H 0.26 0.16 -0.61 -0.55 8.29 7.54 1h1oA1 TYR 42 HA 0.03 0.04 0.40 -0.75 4.56 4.28 1h1oA1 TYR 42 HB2 0.12 0.21 -0.06 -0.04 3.06 3.29 1h1oA1 TYR 42 HB3 0.11 0.10 0.06 -0.04 2.98 3.20 1h1oA1 TYR 42 HD2 0.05 0.11 -0.09 -0.04 7.15 7.18 1h1oA1 TYR 42 HE2 0.11 0.01 -0.04 -0.04 6.85 6.89 1h1oA1 MET 43 H 0.19 0.68 -0.04 -0.55 8.47 8.76 1h1oA1 MET 43 HA -0.01 0.01 0.32 -0.75 4.52 4.09 1h1oA1 MET 43 HB2 0.10 0.05 0.16 -0.04 2.15 2.42 1h1oA1 MET 43 HB3 0.09 -0.07 -0.02 -0.04 2.03 1.99 1h1oA1 MET 43 HG2 0.17 0.16 -0.20 -0.04 2.63 2.72 1h1oA1 MET 43 HG3 0.14 0.09 -0.07 -0.04 2.56 2.69 1h1oA1 MET 43 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.92 1h1oA1 GLU 44 H 0.04 0.76 -0.17 -0.55 8.60 8.68 1h1oA1 GLU 44 HA 0.02 -0.02 0.27 -0.75 4.29 3.80 1h1oA1 GLU 44 HB2 0.04 0.16 0.01 -0.04 2.09 2.25 1h1oA1 GLU 44 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 1h1oA1 GLU 44 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 1h1oA1 GLU 44 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.13 1h1oA1 ALA 45 H -0.08 0.60 -0.20 -0.55 8.40 8.17 1h1oA1 ALA 45 HA -0.08 -0.04 0.40 -0.75 4.34 3.87 1h1oA1 ALA 45 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 1h1oA1 GLN 46 H -0.34 0.72 -0.08 -0.55 8.47 8.21 1h1oA1 GLN 46 HA -0.36 -0.03 0.40 -0.75 4.36 3.62 1h1oA1 GLN 46 HB2 -0.20 0.12 0.16 -0.04 2.15 2.19 1h1oA1 GLN 46 HB3 -0.27 -0.06 -0.01 -0.04 2.02 1.65 1h1oA1 GLN 46 HG2 -1.20 0.19 -0.03 -0.04 2.40 1.32 1h1oA1 GLN 46 HG3 -0.32 -0.02 -0.04 -0.04 2.39 1.97 1h1oA1 GLN 46 HE21 -0.17 -0.04 -0.07 -0.04 6.97 6.66 1h1oA1 GLN 46 HE22 -0.89 0.10 0.00 -0.04 7.69 6.86 1h1oA1 LEU 47 H -0.04 0.74 0.01 -0.55 8.37 8.53 1h1oA1 LEU 47 HA 0.24 0.01 0.37 -0.75 4.35 4.21 1h1oA1 LEU 47 HB2 0.04 0.08 0.11 -0.04 1.64 1.83 1h1oA1 LEU 47 HB3 0.08 -0.04 -0.00 -0.04 1.64 1.63 1h1oA1 LEU 47 HG 0.07 0.07 0.04 -0.04 1.64 1.79 1h1oA1 LEU 47 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 1h1oA1 LEU 47 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.98 1h1oA1 LYS 48 H -0.04 0.57 -0.28 -0.55 8.42 8.12 1h1oA1 LYS 48 HA -0.00 0.04 0.49 -0.75 4.32 4.09 1h1oA1 LYS 48 HB2 -0.05 0.14 0.15 -0.04 1.87 2.07 1h1oA1 LYS 48 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 1h1oA1 LYS 48 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.34 1h1oA1 LYS 48 HG3 -0.01 0.19 0.03 -0.04 1.46 1.63 1h1oA1 LYS 48 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.57 1h1oA1 LYS 48 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1h1oA1 LYS 48 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1h1oA1 LYS 48 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1h1oA1 ALA 49 H -0.12 0.60 -0.10 -0.55 8.40 8.24 1h1oA1 ALA 49 HA -0.07 -0.03 0.42 -0.75 4.34 3.90 1h1oA1 ALA 49 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 1h1oA1 TYR 50 H -0.06 0.68 -0.09 -0.55 8.29 8.27 1h1oA1 TYR 50 HA 0.17 0.09 0.41 -0.75 4.56 4.47 1h1oA1 TYR 50 HB2 0.09 0.10 0.10 -0.04 3.06 3.31 1h1oA1 TYR 50 HB3 0.23 0.03 -0.20 -0.04 2.98 2.99 1h1oA1 TYR 50 HD2 0.24 0.07 -0.11 -0.04 7.15 7.30 1h1oA1 TYR 50 HE2 0.10 -0.07 -0.09 -0.04 6.85 6.75 1h1oA1 LYS 51 H 0.10 0.46 -0.22 -0.55 8.42 8.21 1h1oA1 LYS 51 HA 0.04 0.04 0.29 -0.75 4.32 3.94 1h1oA1 LYS 51 HB2 0.05 0.10 0.14 -0.04 1.87 2.11 1h1oA1 LYS 51 HB3 -0.01 0.01 0.20 -0.04 1.79 1.95 1h1oA1 LYS 51 HG2 -0.05 -0.07 -0.12 -0.04 1.46 1.17 1h1oA1 LYS 51 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.43 1h1oA1 LYS 51 HD2 0.02 0.12 0.04 -0.04 1.69 1.82 1h1oA1 LYS 51 HD3 -0.01 -0.16 -0.01 -0.04 1.68 1.46 1h1oA1 LYS 51 HE2 -0.01 -0.11 0.17 -0.04 2.99 3.00 1h1oA1 LYS 51 HE3 -0.03 -0.13 0.03 -0.04 2.99 2.82 1h1oA1 ASP 52 H -0.07 0.62 -0.08 -0.55 8.40 8.32 1h1oA1 ASP 52 HA -0.26 0.15 0.65 -0.75 4.63 4.41 1h1oA1 ASP 52 HB2 -0.13 -0.04 0.18 -0.04 2.71 2.68 1h1oA1 ASP 52 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.61 1h1oA1 HIS 53 H -0.15 0.34 -0.93 -0.55 8.41 7.12 1h1oA1 HIS 53 HA -0.79 0.11 0.26 -0.75 4.63 3.46 1h1oA1 HIS 53 HB2 -0.48 0.12 -0.13 -0.04 3.26 2.73 1h1oA1 HIS 53 HB3 -0.91 -0.09 0.12 -0.04 3.20 2.27 1h1oA1 HIS 53 HD2 -0.58 -0.07 -0.02 -0.04 6.97 6.25 1h1oA1 HIS 53 HE1 -0.26 -0.01 0.05 -0.04 7.75 7.49 1h1oA1 SER 54 H -0.06 0.13 -0.48 -0.55 8.46 7.51 1h1oA1 SER 54 HA 0.01 0.05 0.42 -0.75 4.49 4.22 1h1oA1 SER 54 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 1h1oA1 SER 54 HB3 -0.03 0.02 0.06 -0.04 3.93 3.93 1h1oA1 ARG 55 H 0.04 0.30 -0.38 -0.55 8.46 7.87 1h1oA1 ARG 55 HA 0.05 0.07 0.75 -0.75 4.34 4.46 1h1oA1 ARG 55 HB2 -0.18 -0.01 -0.03 -0.04 1.90 1.64 1h1oA1 ARG 55 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.68 1h1oA1 ARG 55 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.52 1h1oA1 ARG 55 HG3 -0.05 0.04 -0.02 -0.04 1.67 1.59 1h1oA1 ARG 55 HD2 0.25 0.00 -0.09 -0.04 3.22 3.34 1h1oA1 ARG 55 HD3 0.04 -0.07 -0.07 -0.04 3.22 3.08 1h1oA1 ALA 56 H 0.11 0.20 0.08 -0.55 8.40 8.24 1h1oA1 ALA 56 HA 0.51 0.22 0.89 -0.75 4.34 5.20 1h1oA1 ALA 56 HB3 0.30 0.07 0.06 -0.04 1.41 1.80 1h1oA1 ASP 57 H -0.09 0.00 -0.14 -0.55 8.40 7.63 1h1oA1 ASP 57 HA -0.39 0.16 0.42 -0.75 4.63 4.07 1h1oA1 ASP 57 HB2 -2.17 -0.06 -0.02 -0.04 2.71 0.42 1h1oA1 ASP 57 HB3 -0.68 0.05 -0.17 -0.04 2.70 1.86 1h1oA1 GLN 58 H -0.38 0.15 0.14 -0.55 8.47 7.84 1h1oA1 GLN 58 HA -0.27 0.14 0.34 -0.75 4.36 3.83 1h1oA1 GLN 58 HB2 -0.03 0.06 0.16 -0.04 2.15 2.30 1h1oA1 GLN 58 HB3 0.09 -0.08 0.12 -0.04 2.02 2.10 1h1oA1 GLN 58 HG2 -0.10 -0.02 -0.19 -0.04 2.40 2.06 1h1oA1 GLN 58 HG3 -0.11 0.05 0.04 -0.04 2.39 2.32 1h1oA1 GLN 58 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1h1oA1 GLN 58 HE22 -0.03 0.03 0.02 -0.04 7.69 7.66 1h1oA1 ASN 59 H 0.09 0.12 -0.10 -0.55 8.53 8.09 1h1oA1 ASN 59 HA 0.08 0.06 0.39 -0.75 4.76 4.54 1h1oA1 ASN 59 HB2 0.24 0.00 -0.01 -0.04 2.88 3.07 1h1oA1 ASN 59 HB3 0.20 0.08 -0.03 -0.04 2.79 3.00 1h1oA1 ASN 59 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 1h1oA1 ASN 59 HD22 0.13 0.11 -0.02 -0.04 7.74 7.92 1h1oA1 GLY 60 H -0.13 0.14 -0.48 -0.55 8.43 7.42 1h1oA1 GLY 60 HA2 -0.15 0.04 0.35 -0.51 4.01 3.73 1h1oA1 GLY 60 HA3 0.13 0.08 0.17 -0.51 4.01 3.89 1h1oA1 GLU 61 H -0.58 0.47 -0.16 -0.55 8.60 7.79 1h1oA1 GLU 61 HA -3.21 0.08 0.45 -0.75 4.29 0.85 1h1oA1 GLU 61 HB2 -1.39 0.07 0.02 -0.04 2.09 0.76 1h1oA1 GLU 61 HB3 -0.78 0.03 0.13 -0.04 1.99 1.33 1h1oA1 GLU 61 HG2 -0.84 -0.02 -0.16 -0.04 2.34 1.27 1h1oA1 GLU 61 HG3 -2.96 0.02 0.05 -0.04 2.34 -0.59 1h1oA1 ILE 62 H -0.47 0.49 -0.06 -0.55 8.25 7.66 1h1oA1 ILE 62 HA -0.40 0.06 0.36 -0.75 4.18 3.44 1h1oA1 ILE 62 HB -0.58 -0.03 0.11 -0.04 1.89 1.35 1h1oA1 ILE 62 HG12 -0.33 -0.01 0.01 -0.04 1.49 1.12 1h1oA1 ILE 62 HG13 -0.36 0.15 0.09 -0.04 1.21 1.06 1h1oA1 ILE 62 HG23 -0.86 -0.01 -0.12 -0.04 0.93 -0.10 1h1oA1 ILE 62 HD13 -0.21 -0.04 -0.07 -0.04 0.88 0.52 1h1oA1 TYR 63 H -0.17 0.67 0.01 -0.55 8.29 8.25 1h1oA1 TYR 63 HA -0.09 0.21 1.00 -0.75 4.56 4.94 1h1oA1 TYR 63 HB2 -0.10 0.09 0.04 -0.04 3.06 3.04 1h1oA1 TYR 63 HB3 -0.07 -0.04 0.12 -0.04 2.98 2.95 1h1oA1 TYR 63 HD2 -0.07 0.06 0.04 -0.04 7.15 7.14 1h1oA1 TYR 63 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 1h1oA1 MET 64 H -0.19 0.38 -0.09 -0.55 8.47 8.03 1h1oA1 MET 64 HA -0.07 0.17 1.10 -0.75 4.52 4.96 1h1oA1 MET 64 HB2 -0.91 0.11 0.13 -0.04 2.15 1.44 1h1oA1 MET 64 HB3 -0.94 -0.06 -0.00 -0.04 2.03 0.99 1h1oA1 MET 64 HG2 -0.20 -0.04 -0.33 -0.04 2.63 2.02 1h1oA1 MET 64 HG3 -0.67 -0.04 -0.08 -0.04 2.56 1.72 1h1oA1 MET 64 HE3 0.04 -0.02 -0.00 -0.04 2.10 2.07 1h1oA1 TRP 65 H 0.02 0.41 0.18 -0.55 7.97 8.04 1h1oA1 TRP 65 HA 0.02 0.10 0.39 -0.75 4.62 4.37 1h1oA1 TRP 65 HB2 -0.14 0.27 0.26 -0.04 3.23 3.58 1h1oA1 TRP 65 HB3 -0.11 -0.06 0.06 -0.04 3.23 3.08 1h1oA1 TRP 65 HD1 0.03 -0.15 -0.06 -0.04 7.22 7.00 1h1oA1 TRP 65 HE1 0.09 0.40 0.04 -0.04 10.20 10.68 1h1oA1 TRP 65 HE3 -0.43 -0.01 0.04 -0.04 7.59 7.14 1h1oA1 TRP 65 HZ2 -0.08 0.01 0.00 -0.04 7.44 7.34 1h1oA1 TRP 65 HZ3 -0.19 -0.05 0.01 -0.04 7.13 6.86 1h1oA1 TRP 65 HH2 -0.09 -0.02 0.03 -0.04 7.19 7.06 1h1oA1 PRO 66 HA 0.11 0.06 0.40 -0.51 4.44 4.50 1h1oA1 PRO 66 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 1h1oA1 PRO 66 HB3 0.04 0.00 0.03 -0.04 2.02 2.05 1h1oA1 PRO 66 HG2 -0.04 0.19 0.06 -0.04 2.03 2.20 1h1oA1 PRO 66 HG3 0.04 -0.00 0.04 -0.04 2.03 2.07 1h1oA1 PRO 66 HD2 0.01 -0.04 -0.33 -0.04 3.68 3.28 1h1oA1 PRO 66 HD3 0.08 0.36 0.15 -0.04 3.65 4.20 1h1oA1 VAL 67 H 0.06 0.18 -0.21 -0.55 8.24 7.72 1h1oA1 VAL 67 HA 0.06 0.04 0.33 -0.75 4.13 3.80 1h1oA1 VAL 67 HB 0.06 0.02 0.12 -0.04 2.12 2.27 1h1oA1 VAL 67 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1h1oA1 VAL 67 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 1h1oA1 ALA 68 H 0.10 0.63 -0.33 -0.55 8.40 8.26 1h1oA1 ALA 68 HA 0.10 -0.05 0.40 -0.75 4.34 4.04 1h1oA1 ALA 68 HB3 0.17 0.02 -0.00 -0.04 1.41 1.56 1h1oA1 GLN 69 H 0.11 0.60 -0.15 -0.55 8.47 8.48 1h1oA1 GLN 69 HA 0.03 0.01 0.43 -0.75 4.36 4.07 1h1oA1 GLN 69 HB2 0.11 0.09 0.20 -0.04 2.15 2.50 1h1oA1 GLN 69 HB3 0.08 0.21 0.17 -0.04 2.02 2.44 1h1oA1 GLN 69 HG2 0.05 -0.07 0.03 -0.04 2.40 2.38 1h1oA1 GLN 69 HG3 0.03 -0.05 -0.09 -0.04 2.39 2.24 1h1oA1 GLN 69 HE21 -0.04 -0.03 0.06 -0.04 6.97 6.92 1h1oA1 GLN 69 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.64 1h1oA1 ALA 70 H 0.05 0.34 -0.72 -0.55 8.40 7.52 1h1oA1 ALA 70 HA 0.02 0.12 0.80 -0.75 4.34 4.52 1h1oA1 ALA 70 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1h1oA1 LEU 71 H 0.04 0.66 -0.21 -0.55 8.37 8.32 1h1oA1 LEU 71 HA 0.03 0.07 1.04 -0.75 4.35 4.73 1h1oA1 LEU 71 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 1h1oA1 LEU 71 HB3 0.05 -0.17 0.01 -0.04 1.64 1.49 1h1oA1 LEU 71 HG 0.07 0.26 0.00 -0.04 1.64 1.93 1h1oA1 LEU 71 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 1h1oA1 LEU 71 HD23 0.05 0.00 -0.13 -0.04 0.89 0.78 1h1oA1 ASP 72 H 0.02 0.03 0.19 -0.55 8.40 8.09 1h1oA1 ASP 72 HA 0.01 0.31 0.82 -0.75 4.63 5.01 1h1oA1 ASP 72 HB2 0.00 -0.05 0.17 -0.04 2.71 2.79 1h1oA1 ASP 72 HB3 0.01 0.16 0.03 -0.04 2.70 2.85 1h1oA1 SER 73 H 0.00 0.23 0.16 -0.55 8.46 8.30 1h1oA1 SER 73 HA 0.01 0.12 0.36 -0.75 4.49 4.23 1h1oA1 SER 73 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1h1oA1 SER 73 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1h1oA1 ALA 74 H 0.01 0.09 -0.18 -0.55 8.40 7.76 1h1oA1 ALA 74 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1h1oA1 ALA 74 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1h1oA1 LYS 75 H 0.02 0.09 -0.16 -0.55 8.42 7.82 1h1oA1 LYS 75 HA 0.02 0.08 0.51 -0.75 4.32 4.17 1h1oA1 LYS 75 HB2 0.02 -0.15 0.21 -0.04 1.87 1.91 1h1oA1 LYS 75 HB3 0.04 0.10 -0.03 -0.04 1.79 1.86 1h1oA1 LYS 75 HG2 0.02 0.13 0.04 -0.04 1.46 1.61 1h1oA1 LYS 75 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1h1oA1 LYS 75 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1h1oA1 LYS 75 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 1h1oA1 LYS 75 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 1h1oA1 LYS 75 HE3 0.01 -0.17 -0.38 -0.04 2.99 2.41 1h1oA1 ILE 76 H 0.03 0.64 -0.07 -0.55 8.25 8.30 1h1oA1 ILE 76 HA 0.07 0.04 0.33 -0.75 4.18 3.86 1h1oA1 ILE 76 HB 0.03 0.07 0.11 -0.04 1.89 2.06 1h1oA1 ILE 76 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.42 1h1oA1 ILE 76 HG13 0.04 0.07 -0.14 -0.04 1.21 1.13 1h1oA1 ILE 76 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1h1oA1 ILE 76 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1h1oA1 THR 77 H 0.03 0.57 -0.19 -0.55 8.28 8.14 1h1oA1 THR 77 HA 0.05 -0.02 0.34 -0.75 4.39 4.01 1h1oA1 THR 77 HB 0.03 0.11 0.11 -0.04 4.32 4.53 1h1oA1 THR 77 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 1h1oA1 ALA 78 H 0.03 0.49 -0.16 -0.55 8.40 8.21 1h1oA1 ALA 78 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 1h1oA1 ALA 78 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1h1oA1 LEU 79 H 0.07 0.96 -0.02 -0.55 8.37 8.83 1h1oA1 LEU 79 HA 0.07 -0.03 0.44 -0.75 4.35 4.07 1h1oA1 LEU 79 HB2 0.16 0.12 0.12 -0.04 1.64 2.00 1h1oA1 LEU 79 HB3 0.36 -0.05 -0.03 -0.04 1.64 1.88 1h1oA1 LEU 79 HG 0.06 0.08 0.02 -0.04 1.64 1.77 1h1oA1 LEU 79 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.89 1h1oA1 LEU 79 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.84 1h1oA1 ALA 80 H 0.12 0.76 -0.04 -0.55 8.40 8.70 1h1oA1 ALA 80 HA 0.18 -0.02 0.31 -0.75 4.34 4.06 1h1oA1 ALA 80 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1h1oA1 ASP 81 H 0.08 0.59 -0.31 -0.55 8.40 8.22 1h1oA1 ASP 81 HA 0.06 -0.05 0.39 -0.75 4.63 4.27 1h1oA1 ASP 81 HB2 0.05 0.24 0.20 -0.04 2.71 3.16 1h1oA1 ASP 81 HB3 0.06 0.05 0.08 -0.04 2.70 2.84 1h1oA1 TYR 82 H 0.11 0.56 -0.02 -0.55 8.29 8.40 1h1oA1 TYR 82 HA -0.11 -0.02 0.39 -0.75 4.56 4.07 1h1oA1 TYR 82 HB2 -0.18 0.02 0.15 -0.04 3.06 3.01 1h1oA1 TYR 82 HB3 -0.40 0.08 0.25 -0.04 2.98 2.87 1h1oA1 TYR 82 HD2 -1.00 0.01 -0.02 -0.04 7.15 6.10 1h1oA1 TYR 82 HE2 -0.27 0.00 -0.02 -0.04 6.85 6.52 1h1oA1 PHE 83 H 0.02 0.59 -0.00 -0.55 8.34 8.40 1h1oA1 PHE 83 HA -0.25 -0.02 0.43 -0.75 4.62 4.04 1h1oA1 PHE 83 HB2 0.01 0.09 0.01 -0.04 3.15 3.22 1h1oA1 PHE 83 HB3 -0.04 0.01 -0.23 -0.04 3.06 2.76 1h1oA1 PHE 83 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 1h1oA1 PHE 83 HE2 0.11 0.01 -0.04 -0.04 7.38 7.41 1h1oA1 PHE 83 HZ 0.09 -0.06 0.02 -0.04 7.32 7.32 1h1oA1 ASN 84 H 0.09 0.46 -0.23 -0.55 8.53 8.31 1h1oA1 ASN 84 HA 0.03 0.13 0.39 -0.75 4.76 4.55 1h1oA1 ASN 84 HB2 0.08 0.01 0.11 -0.04 2.88 3.04 1h1oA1 ASN 84 HB3 0.05 0.08 0.20 -0.04 2.79 3.08 1h1oA1 ASN 84 HD21 0.11 -0.12 -0.04 -0.04 7.03 6.95 1h1oA1 ASN 84 HD22 0.03 0.41 -0.29 -0.04 7.74 7.85 1h1oA1 ALA 85 H -0.08 0.40 -0.28 -0.55 8.40 7.89 1h1oA1 ALA 85 HA -0.04 0.06 0.61 -0.75 4.34 4.22 1h1oA1 ALA 85 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 1h1oA1 GLN 86 H -0.22 0.20 -0.16 -0.55 8.47 7.75 1h1oA1 GLN 86 HA -0.22 -0.08 0.33 -0.75 4.36 3.64 1h1oA1 GLN 86 HB2 -0.07 0.15 0.19 -0.04 2.15 2.38 1h1oA1 GLN 86 HB3 -0.06 0.03 -0.16 -0.04 2.02 1.79 1h1oA1 GLN 86 HG2 -0.44 -0.04 0.05 -0.04 2.40 1.93 1h1oA1 GLN 86 HG3 -0.50 -0.02 0.03 -0.04 2.39 1.86 1h1oA1 GLN 86 HE21 0.10 -0.02 -0.07 -0.04 6.97 6.95 1h1oA1 GLN 86 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1h1oA1 LYS 87 H -0.07 0.16 0.18 -0.55 8.42 8.14 1h1oA1 LYS 87 HA -0.03 0.11 0.64 -0.75 4.32 4.28 1h1oA1 LYS 87 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.80 1h1oA1 LYS 87 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1h1oA1 LYS 87 HG2 -0.05 0.24 -0.23 -0.04 1.46 1.38 1h1oA1 LYS 87 HG3 -0.02 -0.11 -0.01 -0.04 1.46 1.27 1h1oA1 LYS 87 HD2 -0.02 -0.11 0.06 -0.04 1.69 1.58 1h1oA1 LYS 87 HD3 -0.03 0.23 0.06 -0.04 1.68 1.91 1h1oA1 LYS 87 HE2 -0.03 0.23 0.02 -0.04 2.99 3.17 1h1oA1 LYS 87 HE3 -0.01 -0.14 0.02 -0.04 2.99 2.81 1h1oA1 PRO 88 HA -0.02 0.06 0.39 -0.51 4.44 4.36 1h1oA1 PRO 88 HB2 -0.01 0.16 -0.04 -0.04 2.28 2.35 1h1oA1 PRO 88 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1h1oA1 PRO 88 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1h1oA1 PRO 88 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.97 1h1oA1 PRO 88 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 1h1oA1 PRO 88 HD3 -0.01 0.10 0.49 -0.04 3.65 4.19 1h1oA1 PRO 89 HA -0.02 -0.01 0.05 -0.51 4.44 3.95 1h1oA1 PRO 89 HB2 -0.03 0.12 -0.07 -0.04 2.28 2.27 1h1oA1 PRO 89 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1h1oA1 PRO 89 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.95 1h1oA1 PRO 89 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.00 1h1oA1 PRO 89 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.81 1h1oA1 PRO 89 HD3 -0.02 0.19 0.19 -0.04 3.65 3.97 1h1oA1 MET 90 H -0.02 0.50 0.03 -0.55 8.47 8.43 1h1oA1 MET 90 HA -0.01 -0.08 0.29 -0.75 4.52 3.97 1h1oA1 MET 90 HB2 -0.02 0.07 -0.21 -0.04 2.15 1.95 1h1oA1 MET 90 HB3 -0.03 -0.14 -0.08 -0.04 2.03 1.74 1h1oA1 MET 90 HG2 -0.04 0.03 -0.05 -0.04 2.63 2.53 1h1oA1 MET 90 HG3 -0.04 0.16 -0.14 -0.04 2.56 2.51 1h1oA1 MET 90 HE3 -0.05 -0.04 -0.40 -0.04 2.10 1.57 1h1oA1 GLN 91 H -0.01 0.08 0.17 -0.55 8.47 8.16 1h1oA1 GLN 91 HA -0.03 0.21 0.94 -0.75 4.36 4.72 1h1oA1 GLN 91 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.03 1h1oA1 GLN 91 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1h1oA1 GLN 91 HG2 -0.02 0.00 -0.19 -0.04 2.40 2.15 1h1oA1 GLN 91 HG3 -0.02 0.31 -0.20 -0.04 2.39 2.44 1h1oA1 GLN 91 HE21 -0.01 -0.09 -0.02 -0.04 6.97 6.81 1h1oA1 GLN 91 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1h1oA1 SER 92 H -0.03 0.21 0.05 -0.55 8.46 8.15 1h1oA1 SER 92 HA 0.00 0.18 0.49 -0.75 4.49 4.41 1h1oA1 SER 92 HB2 -0.03 0.14 0.15 -0.04 3.95 4.17 1h1oA1 SER 92 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.89 1h1oA1 SER 93 H 0.02 0.09 0.26 -0.55 8.46 8.28 1h1oA1 SER 93 HA -0.00 0.21 0.58 -0.75 4.49 4.52 1h1oA1 SER 93 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1h1oA1 SER 93 HB3 0.02 0.07 0.17 -0.04 3.93 4.14 1h1oA1 GLY 94 H -0.02 0.11 -0.09 -0.55 8.43 7.88 1h1oA1 GLY 94 HA2 -0.04 0.04 0.22 -0.51 4.01 3.72 1h1oA1 GLY 94 HA3 -0.03 0.22 0.78 -0.51 4.01 4.46 1h1oA1 ILE 95 H -0.05 0.01 -0.14 -0.55 8.25 7.52 1h1oA1 ILE 95 HA -0.14 0.05 0.42 -0.75 4.18 3.76 1h1oA1 ILE 95 HB -0.16 -0.05 0.07 -0.04 1.89 1.71 1h1oA1 ILE 95 HG12 -0.06 0.05 -0.01 -0.04 1.49 1.43 1h1oA1 ILE 95 HG13 -0.03 -0.04 -0.03 -0.04 1.21 1.06 1h1oA1 ILE 95 HG23 -0.28 0.03 -0.07 -0.04 0.93 0.57 1h1oA1 ILE 95 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1h1oA1 LYS 96 H -0.20 0.11 0.21 -0.55 8.42 7.98 1h1oA1 LYS 96 HA -0.17 0.11 0.52 -0.75 4.32 4.02 1h1oA1 LYS 96 HB2 -0.14 -0.05 0.12 -0.04 1.87 1.77 1h1oA1 LYS 96 HB3 -0.10 -0.04 -0.02 -0.04 1.79 1.60 1h1oA1 LYS 96 HG2 -0.08 0.08 0.03 -0.04 1.46 1.45 1h1oA1 LYS 96 HG3 -0.09 0.04 0.14 -0.04 1.46 1.50 1h1oA1 LYS 96 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 1h1oA1 LYS 96 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.57 1h1oA1 LYS 96 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 1h1oA1 LYS 96 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 1h1oA1 HIS 97 H -0.11 0.25 0.16 -0.55 8.41 8.17 1h1oA1 HIS 97 HA -0.25 0.13 0.91 -0.75 4.63 4.66 1h1oA1 HIS 97 HB2 -0.23 0.04 0.13 -0.04 3.26 3.17 1h1oA1 HIS 97 HB3 -0.55 0.05 0.02 -0.04 3.20 2.67 1h1oA1 HIS 97 HD2 -0.17 0.12 -0.05 -0.04 6.97 6.83 1h1oA1 HIS 97 HE1 -0.20 -0.03 -0.05 -0.04 7.75 7.43 1h1oA1 ALA 98 H -0.01 0.15 0.10 -0.55 8.40 8.09 1h1oA1 ALA 98 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1h1oA1 ALA 98 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1h1oA1 GLY 99 H 0.04 0.10 0.20 -0.55 8.43 8.21 1h1oA1 GLY 99 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 1h1oA1 GLY 99 HA3 0.07 0.24 0.66 -0.51 4.01 4.47 1h1oA1 ALA 100 H 0.07 0.25 -0.02 -0.55 8.40 8.15 1h1oA1 ALA 100 HA 0.18 0.11 0.28 -0.75 4.34 4.15 1h1oA1 ALA 100 HB3 0.11 0.05 0.03 -0.04 1.41 1.57 1h1oA1 LYS 101 H 0.04 0.07 -0.12 -0.55 8.42 7.86 1h1oA1 LYS 101 HA -0.01 0.12 0.39 -0.75 4.32 4.07 1h1oA1 LYS 101 HB2 0.01 -0.10 0.08 -0.04 1.87 1.83 1h1oA1 LYS 101 HB3 -0.00 0.06 -0.07 -0.04 1.79 1.74 1h1oA1 LYS 101 HG2 0.01 0.06 0.04 -0.04 1.46 1.52 1h1oA1 LYS 101 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1h1oA1 LYS 101 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1h1oA1 LYS 101 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1h1oA1 LYS 101 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1h1oA1 LYS 101 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1h1oA1 GLU 102 H 0.02 0.02 -0.22 -0.55 8.60 7.87 1h1oA1 GLU 102 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1h1oA1 GLU 102 HB2 0.03 0.15 0.20 -0.04 2.09 2.44 1h1oA1 GLU 102 HB3 0.02 0.00 0.03 -0.04 1.99 1.99 1h1oA1 GLU 102 HG2 0.02 -0.14 0.08 -0.04 2.34 2.26 1h1oA1 GLU 102 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1h1oA1 GLY 103 H 0.05 0.78 -0.07 -0.55 8.43 8.64 1h1oA1 GLY 103 HA2 0.05 -0.06 0.14 -0.51 4.01 3.64 1h1oA1 GLY 103 HA3 0.12 0.29 -0.22 -0.51 4.01 3.68 1h1oA1 LYS 104 H -0.19 0.54 -0.27 -0.55 8.42 7.95 1h1oA1 LYS 104 HA -1.38 0.03 0.42 -0.75 4.32 2.63 1h1oA1 LYS 104 HB2 -0.65 0.05 0.09 -0.04 1.87 1.32 1h1oA1 LYS 104 HB3 -0.25 0.07 0.17 -0.04 1.79 1.74 1h1oA1 LYS 104 HG2 -0.24 -0.03 -0.18 -0.04 1.46 0.97 1h1oA1 LYS 104 HG3 -0.69 0.00 0.04 -0.04 1.46 0.77 1h1oA1 LYS 104 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1h1oA1 LYS 104 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1h1oA1 LYS 104 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1h1oA1 LYS 104 HE3 0.09 0.03 -0.01 -0.04 2.99 3.06 1h1oA1 ALA 105 H -0.11 0.54 -0.04 -0.55 8.40 8.24 1h1oA1 ALA 105 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1h1oA1 ALA 105 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 1h1oA1 ILE 106 H -0.03 0.46 -0.21 -0.55 8.25 7.92 1h1oA1 ILE 106 HA -0.01 0.07 0.32 -0.75 4.18 3.81 1h1oA1 ILE 106 HB 0.05 0.08 0.14 -0.04 1.89 2.11 1h1oA1 ILE 106 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.35 1h1oA1 ILE 106 HG13 0.00 0.10 0.00 -0.04 1.21 1.28 1h1oA1 ILE 106 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1h1oA1 ILE 106 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.72 1h1oA1 PHE 107 H 0.10 0.76 -0.02 -0.55 8.34 8.63 1h1oA1 PHE 107 HA 0.03 -0.06 0.40 -0.75 4.62 4.24 1h1oA1 PHE 107 HB2 0.11 0.05 0.13 -0.04 3.15 3.40 1h1oA1 PHE 107 HB3 -0.07 0.09 0.15 -0.04 3.06 3.19 1h1oA1 PHE 107 HD2 0.10 0.05 -0.14 -0.04 7.28 7.26 1h1oA1 PHE 107 HE2 0.06 0.11 -0.18 -0.04 7.38 7.34 1h1oA1 PHE 107 HZ 0.16 0.01 -0.18 -0.04 7.32 7.27 1h1oA1 ASN 108 H 0.06 0.63 -0.09 -0.55 8.53 8.59 1h1oA1 ASN 108 HA -0.04 0.02 0.64 -0.75 4.76 4.62 1h1oA1 ASN 108 HB2 0.00 0.04 0.10 -0.04 2.88 2.99 1h1oA1 ASN 108 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 1h1oA1 ASN 108 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 1h1oA1 ASN 108 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.61 1h1oA1 GLN 109 H -0.03 0.67 0.08 -0.55 8.47 8.64 1h1oA1 GLN 109 HA -0.03 0.13 0.99 -0.75 4.36 4.69 1h1oA1 GLN 109 HB2 -0.02 0.19 0.14 -0.04 2.15 2.41 1h1oA1 GLN 109 HB3 -0.02 -0.11 0.11 -0.04 2.02 1.96 1h1oA1 GLN 109 HG2 -0.02 0.00 -0.12 -0.04 2.40 2.23 1h1oA1 GLN 109 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.31 1h1oA1 GLN 109 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.88 1h1oA1 GLN 109 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.65 1h1oA1 GLY 110 H -0.04 0.31 0.11 -0.55 8.43 8.27 1h1oA1 GLY 110 HA2 -0.03 0.11 0.22 -0.51 4.01 3.80 1h1oA1 GLY 110 HA3 -0.04 0.06 0.21 -0.51 4.01 3.73 1h1oA1 VAL 111 H -0.01 0.60 0.11 -0.55 8.24 8.39 1h1oA1 VAL 111 HA -0.01 0.15 0.75 -0.75 4.13 4.27 1h1oA1 VAL 111 HB -0.00 -0.01 0.12 -0.04 2.12 2.18 1h1oA1 VAL 111 HG13 -0.00 -0.06 -0.09 -0.04 0.97 0.78 1h1oA1 VAL 111 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 1h1oA1 THR 112 H -0.01 0.24 0.03 -0.55 8.28 7.99 1h1oA1 THR 112 HA -0.01 0.13 0.36 -0.75 4.39 4.11 1h1oA1 THR 112 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1h1oA1 THR 112 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 1h1oA1 ASN 113 H -0.00 0.11 -0.02 -0.55 8.53 8.08 1h1oA1 ASN 113 HA -0.00 0.13 0.39 -0.75 4.76 4.52 1h1oA1 ASN 113 HB2 0.00 0.05 0.09 -0.04 2.88 2.98 1h1oA1 ASN 113 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 1h1oA1 ASN 113 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 1h1oA1 ASN 113 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1h1oA1 GLU 114 H -0.00 0.11 -0.62 -0.55 8.60 7.54 1h1oA1 GLU 114 HA 0.01 0.18 0.73 -0.75 4.29 4.46 1h1oA1 GLU 114 HB2 0.00 -0.13 -0.01 -0.04 2.09 1.91 1h1oA1 GLU 114 HB3 0.00 0.03 -0.02 -0.04 1.99 1.97 1h1oA1 GLU 114 HG2 0.01 0.10 0.09 -0.04 2.34 2.49 1h1oA1 GLU 114 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 1h1oA1 GLN 115 H -0.00 0.41 -0.25 -0.55 8.47 8.09 1h1oA1 GLN 115 HA -0.00 0.02 0.30 -0.75 4.36 3.92 1h1oA1 GLN 115 HB2 0.01 0.15 -0.16 -0.04 2.15 2.10 1h1oA1 GLN 115 HB3 0.00 -0.04 0.19 -0.04 2.02 2.13 1h1oA1 GLN 115 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1h1oA1 GLN 115 HG3 0.00 0.05 -0.15 -0.04 2.39 2.24 1h1oA1 GLN 115 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1h1oA1 GLN 115 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 1h1oA1 ILE 116 H -0.00 0.43 -0.11 -0.55 8.25 8.02 1h1oA1 ILE 116 HA 0.00 0.28 0.77 -0.75 4.18 4.48 1h1oA1 ILE 116 HB -0.00 -0.26 0.14 -0.04 1.89 1.73 1h1oA1 ILE 116 HG12 0.01 0.10 -0.23 -0.04 1.49 1.33 1h1oA1 ILE 116 HG13 0.01 0.04 -0.32 -0.04 1.21 0.90 1h1oA1 ILE 116 HG23 -0.00 0.05 -0.11 -0.04 0.93 0.83 1h1oA1 ILE 116 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1h1oA1 PRO 117 HA -0.03 0.01 0.33 -0.51 4.44 4.24 1h1oA1 PRO 117 HB2 -0.04 -0.00 -0.18 -0.04 2.28 2.02 1h1oA1 PRO 117 HB3 -0.03 0.01 -0.01 -0.04 2.02 1.94 1h1oA1 PRO 117 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1h1oA1 PRO 117 HG3 -0.01 0.06 0.00 -0.04 2.03 2.04 1h1oA1 PRO 117 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1h1oA1 PRO 117 HD3 -0.00 0.40 0.35 -0.04 3.65 4.36 1h1oA1 ALA 118 H -0.06 0.12 0.03 -0.55 8.40 7.94 1h1oA1 ALA 118 HA -0.11 0.16 0.28 -0.75 4.34 3.93 1h1oA1 ALA 118 HB3 -0.09 0.07 -0.11 -0.04 1.41 1.24 1h1oA1 CYS 119 H -0.23 0.31 0.25 -0.55 8.50 8.28 1h1oA1 CYS 119 HA -0.13 0.00 0.27 -0.75 4.58 3.96 1h1oA1 CYS 119 HB2 -1.60 0.03 0.08 -0.04 2.97 1.43 1h1oA1 CYS 119 HB3 -0.16 -0.06 0.04 -0.04 2.97 2.75 1h1oA1 MET 120 H -0.70 0.69 -0.12 -0.55 8.47 7.79 1h1oA1 MET 120 HA -0.27 0.05 0.17 -0.75 4.52 3.71 1h1oA1 MET 120 HB2 0.03 -0.12 -0.32 -0.04 2.15 1.70 1h1oA1 MET 120 HB3 -0.15 0.04 -0.10 -0.04 2.03 1.78 1h1oA1 MET 120 HG2 -0.04 0.02 0.08 -0.04 2.63 2.64 1h1oA1 MET 120 HG3 -0.19 0.04 0.01 -0.04 2.56 2.38 1h1oA1 MET 120 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 1h1oA1 GLU 121 H -0.18 0.48 -0.41 -0.55 8.60 7.95 1h1oA1 GLU 121 HA -0.11 0.01 0.31 -0.75 4.29 3.75 1h1oA1 GLU 121 HB2 -0.12 0.06 -0.00 -0.04 2.09 1.98 1h1oA1 GLU 121 HB3 -0.12 -0.04 0.04 -0.04 1.99 1.83 1h1oA1 GLU 121 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.18 1h1oA1 GLU 121 HG3 -0.11 0.18 0.07 -0.04 2.34 2.44 1h1oA1 CYS 122 H -0.18 0.40 -0.28 -0.55 8.50 7.89 1h1oA1 CYS 122 HA -0.56 0.25 1.09 -0.75 4.58 4.60 1h1oA1 CYS 122 HB2 -0.23 0.05 0.04 -0.04 2.97 2.79 1h1oA1 CYS 122 HB3 -0.47 -0.03 -0.01 -0.04 2.97 2.42 1h1oA1 HIS 123 H -0.05 0.49 0.12 -0.55 8.41 8.43 1h1oA1 HIS 123 HA 0.13 0.17 0.55 -0.75 4.63 4.73 1h1oA1 HIS 123 HB2 0.20 0.05 -0.08 -0.04 3.26 3.40 1h1oA1 HIS 123 HB3 0.37 -0.12 0.10 -0.04 3.20 3.51 1h1oA1 HIS 123 HD2 0.03 0.03 -0.00 -0.04 6.97 6.99 1h1oA1 HIS 123 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.71 1h1oA1 GLY 124 H -0.01 0.32 -0.51 -0.55 8.43 7.68 1h1oA1 GLY 124 HA2 0.04 0.11 0.28 -0.51 4.01 3.93 1h1oA1 GLY 124 HA3 0.12 0.03 0.44 -0.51 4.01 4.09 1h1oA1 SER 125 H 0.08 0.17 0.12 -0.55 8.46 8.29 1h1oA1 SER 125 HA 0.13 0.07 0.33 -0.75 4.49 4.27 1h1oA1 SER 125 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 1h1oA1 SER 125 HB3 0.07 -0.02 0.12 -0.04 3.93 4.06 1h1oA1 ASP 126 H 0.16 -0.03 -0.40 -0.55 8.40 7.58 1h1oA1 ASP 126 HA 0.13 0.21 0.72 -0.75 4.63 4.94 1h1oA1 ASP 126 HB2 0.08 0.01 -0.17 -0.04 2.71 2.59 1h1oA1 ASP 126 HB3 0.04 -0.01 0.06 -0.04 2.70 2.74 1h1oA1 GLY 127 H 0.40 0.51 -0.14 -0.55 8.43 8.65 1h1oA1 GLY 127 HA2 0.32 0.11 0.35 -0.51 4.01 4.28 1h1oA1 GLY 127 HA3 -0.22 0.01 0.42 -0.51 4.01 3.71 1h1oA1 GLN 128 H 0.13 -0.09 -0.18 -0.55 8.47 7.78 1h1oA1 GLN 128 HA 0.07 0.12 0.58 -0.75 4.36 4.38 1h1oA1 GLN 128 HB2 0.11 0.05 0.11 -0.04 2.15 2.38 1h1oA1 GLN 128 HB3 0.07 -0.04 0.03 -0.04 2.02 2.04 1h1oA1 GLN 128 HG2 0.13 0.30 -0.13 -0.04 2.40 2.65 1h1oA1 GLN 128 HG3 0.09 -0.00 -0.02 -0.04 2.39 2.42 1h1oA1 GLN 128 HE21 0.07 -0.14 0.04 -0.04 6.97 6.90 1h1oA1 GLN 128 HE22 0.05 0.10 0.01 -0.04 7.69 7.81 1h1oA1 GLY 129 H 0.22 0.52 -0.19 -0.55 8.43 8.43 1h1oA1 GLY 129 HA2 0.20 -0.02 0.09 -0.51 4.01 3.77 1h1oA1 GLY 129 HA3 0.33 0.09 -0.10 -0.51 4.01 3.82 1h1oA1 ALA 130 H 0.15 0.95 0.16 -0.55 8.40 9.11 1h1oA1 ALA 130 HA -0.72 -0.00 0.44 -0.75 4.34 3.31 1h1oA1 ALA 130 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.33 1h1oA1 GLY 131 H -0.45 0.12 0.12 -0.55 8.43 7.68 1h1oA1 GLY 131 HA2 0.03 -0.10 0.34 -0.51 4.01 3.77 1h1oA1 GLY 131 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1h1oA1 PRO 132 HA 0.10 0.02 0.28 -0.51 4.44 4.33 1h1oA1 PRO 132 HB2 -0.27 0.03 0.04 -0.04 2.28 2.03 1h1oA1 PRO 132 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 1h1oA1 PRO 132 HG2 -0.66 0.10 0.00 -0.04 2.03 1.44 1h1oA1 PRO 132 HG3 -0.15 0.01 0.05 -0.04 2.03 1.90 1h1oA1 PRO 132 HD2 0.10 0.26 0.21 -0.04 3.68 4.20 1h1oA1 PRO 132 HD3 0.01 0.03 0.18 -0.04 3.65 3.83 1h1oA1 PHE 133 H 0.11 0.65 -0.29 -0.55 8.34 8.26 1h1oA1 PHE 133 HA -0.03 0.09 0.68 -0.75 4.62 4.61 1h1oA1 PHE 133 HB2 -0.07 0.00 0.22 -0.04 3.15 3.26 1h1oA1 PHE 133 HB3 -0.24 0.05 -0.05 -0.04 3.06 2.78 1h1oA1 PHE 133 HD2 -0.14 0.05 0.01 -0.04 7.28 7.16 1h1oA1 PHE 133 HE2 -0.05 -0.05 -0.02 -0.04 7.38 7.22 1h1oA1 PHE 133 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.19 1h1oA1 PRO 134 HA -0.08 -0.04 0.41 -0.51 4.44 4.22 1h1oA1 PRO 134 HB2 -0.44 0.20 -0.09 -0.04 2.28 1.92 1h1oA1 PRO 134 HB3 -2.21 -0.03 0.02 -0.04 2.02 -0.24 1h1oA1 PRO 134 HG2 0.25 0.01 -0.06 -0.04 2.03 2.19 1h1oA1 PRO 134 HG3 -0.08 -0.00 -0.01 -0.04 2.03 1.90 1h1oA1 PRO 134 HD2 0.12 0.01 0.19 -0.04 3.68 3.96 1h1oA1 PRO 134 HD3 -0.01 0.30 0.17 -0.04 3.65 4.07 1h1oA1 ARG 135 H -0.09 0.00 0.14 -0.55 8.46 7.96 1h1oA1 ARG 135 HA 0.13 0.06 0.01 -0.75 4.34 3.79 1h1oA1 ARG 135 HB2 -0.18 0.19 0.13 -0.04 1.90 2.00 1h1oA1 ARG 135 HB3 -0.14 -0.11 0.06 -0.04 1.80 1.57 1h1oA1 ARG 135 HG2 -0.04 -0.07 -0.21 -0.04 1.67 1.32 1h1oA1 ARG 135 HG3 -0.01 -0.06 0.19 -0.04 1.67 1.75 1h1oA1 ARG 135 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.06 1h1oA1 ARG 135 HD3 -0.08 -0.06 -0.17 -0.04 3.22 2.87 1h1oA1 LEU 136 H 0.04 0.63 0.38 -0.55 8.37 8.87 1h1oA1 LEU 136 HA -0.01 0.13 0.76 -0.75 4.35 4.48 1h1oA1 LEU 136 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.55 1h1oA1 LEU 136 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 1h1oA1 LEU 136 HG -0.08 0.20 -0.30 -0.04 1.64 1.42 1h1oA1 LEU 136 HD13 -0.61 -0.04 -0.08 -0.04 0.93 0.17 1h1oA1 LEU 136 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.72 1h1oA1 ALA 137 H -0.05 0.47 0.30 -0.55 8.40 8.57 1h1oA1 ALA 137 HA -0.19 0.08 0.56 -0.75 4.34 4.03 1h1oA1 ALA 137 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1h1oA1 GLY 138 H -0.11 0.68 0.33 -0.55 8.43 8.79 1h1oA1 GLY 138 HA2 -0.05 0.10 0.08 -0.51 4.01 3.64 1h1oA1 GLY 138 HA3 -0.04 0.37 0.32 -0.51 4.01 4.15 1h1oA1 GLN 139 H -0.03 0.45 -0.50 -0.55 8.47 7.84 1h1oA1 GLN 139 HA -0.00 -0.02 0.34 -0.75 4.36 3.92 1h1oA1 GLN 139 HB2 0.02 0.09 -0.09 -0.04 2.15 2.13 1h1oA1 GLN 139 HB3 0.05 0.01 -0.05 -0.04 2.02 1.98 1h1oA1 GLN 139 HG2 0.25 0.01 -0.05 -0.04 2.40 2.57 1h1oA1 GLN 139 HG3 0.25 -0.00 -0.05 -0.04 2.39 2.54 1h1oA1 GLN 139 HE21 -0.16 0.33 0.05 -0.04 6.97 7.15 1h1oA1 GLN 139 HE22 0.00 0.04 -0.03 -0.04 7.69 7.67 1h1oA1 ARG 140 H 0.04 0.02 0.16 -0.55 8.46 8.12 1h1oA1 ARG 140 HA 0.08 0.13 0.49 -0.75 4.34 4.29 1h1oA1 ARG 140 HB2 0.12 -0.00 0.11 -0.04 1.90 2.09 1h1oA1 ARG 140 HB3 0.09 -0.13 0.14 -0.04 1.80 1.87 1h1oA1 ARG 140 HG2 0.02 0.10 0.09 -0.04 1.67 1.84 1h1oA1 ARG 140 HG3 -0.02 -0.09 0.17 -0.04 1.67 1.69 1h1oA1 ARG 140 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1h1oA1 ARG 140 HD3 0.02 0.28 0.02 -0.04 3.22 3.51 1h1oA1 TYR 141 H 0.16 0.17 0.18 -0.55 8.29 8.25 1h1oA1 TYR 141 HA -0.11 0.17 0.33 -0.75 4.56 4.19 1h1oA1 TYR 141 HB2 -0.45 0.15 0.08 -0.04 3.06 2.79 1h1oA1 TYR 141 HB3 -0.31 -0.09 0.16 -0.04 2.98 2.69 1h1oA1 TYR 141 HD2 -0.28 0.02 -0.28 -0.04 7.15 6.57 1h1oA1 TYR 141 HE2 -0.08 0.11 0.00 -0.04 6.85 6.84 1h1oA1 GLY 142 H 0.08 0.13 -0.02 -0.55 8.43 8.07 1h1oA1 GLY 142 HA2 -0.27 0.06 0.34 -0.51 4.01 3.62 1h1oA1 GLY 142 HA3 -0.03 0.03 0.18 -0.51 4.01 3.68 1h1oA1 TYR 143 H 0.12 0.13 -0.45 -0.55 8.29 7.54 1h1oA1 TYR 143 HA -0.05 -0.01 0.24 -0.75 4.56 3.98 1h1oA1 TYR 143 HB2 0.00 0.28 -0.04 -0.04 3.06 3.27 1h1oA1 TYR 143 HB3 -0.00 0.08 0.01 -0.04 2.98 3.03 1h1oA1 TYR 143 HD2 0.03 0.10 -0.19 -0.04 7.15 7.05 1h1oA1 TYR 143 HE2 0.11 0.02 -0.06 -0.04 6.85 6.89 1h1oA1 ILE 144 H 0.01 0.55 -0.25 -0.55 8.25 8.01 1h1oA1 ILE 144 HA -0.09 0.03 0.37 -0.75 4.18 3.74 1h1oA1 ILE 144 HB -0.09 0.09 0.13 -0.04 1.89 1.98 1h1oA1 ILE 144 HG12 0.07 -0.04 -0.05 -0.04 1.49 1.43 1h1oA1 ILE 144 HG13 0.10 0.19 -0.08 -0.04 1.21 1.39 1h1oA1 ILE 144 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.65 1h1oA1 ILE 144 HD13 0.01 0.03 -0.12 -0.04 0.88 0.76 1h1oA1 ILE 145 H -0.27 0.54 -0.10 -0.55 8.25 7.87 1h1oA1 ILE 145 HA -0.18 -0.00 0.29 -0.75 4.18 3.54 1h1oA1 ILE 145 HB -0.32 0.08 0.09 -0.04 1.89 1.70 1h1oA1 ILE 145 HG12 -0.32 -0.02 -0.23 -0.04 1.49 0.87 1h1oA1 ILE 145 HG13 -0.59 0.25 0.05 -0.04 1.21 0.88 1h1oA1 ILE 145 HG23 -0.19 -0.03 -0.15 -0.04 0.93 0.52 1h1oA1 ILE 145 HD13 -0.81 -0.03 -0.09 -0.04 0.88 -0.09 1h1oA1 GLN 146 H -0.27 0.71 -0.27 -0.55 8.47 8.10 1h1oA1 GLN 146 HA -0.38 -0.02 0.38 -0.75 4.36 3.58 1h1oA1 GLN 146 HB2 -0.25 -0.00 0.03 -0.04 2.15 1.89 1h1oA1 GLN 146 HB3 -0.36 0.18 0.10 -0.04 2.02 1.90 1h1oA1 GLN 146 HG2 -0.23 -0.01 -0.05 -0.04 2.40 2.08 1h1oA1 GLN 146 HG3 -0.76 -0.03 -0.23 -0.04 2.39 1.33 1h1oA1 GLN 146 HE21 -0.63 0.02 0.02 -0.04 6.97 6.34 1h1oA1 GLN 146 HE22 -1.51 -0.09 0.15 -0.04 7.69 6.21 1h1oA1 GLN 147 H -0.40 0.65 -0.13 -0.55 8.47 8.04 1h1oA1 GLN 147 HA -0.23 -0.04 0.53 -0.75 4.36 3.87 1h1oA1 GLN 147 HB2 -0.18 0.12 0.13 -0.04 2.15 2.18 1h1oA1 GLN 147 HB3 -0.23 -0.06 0.02 -0.04 2.02 1.70 1h1oA1 GLN 147 HG2 -1.18 0.43 0.09 -0.04 2.40 1.70 1h1oA1 GLN 147 HG3 -0.62 -0.01 -0.03 -0.04 2.39 1.68 1h1oA1 GLN 147 HE21 0.20 -0.10 -0.10 -0.04 6.97 6.93 1h1oA1 GLN 147 HE22 -0.57 0.10 -0.05 -0.04 7.69 7.12 1h1oA1 LEU 148 H -0.09 0.70 -0.08 -0.55 8.37 8.36 1h1oA1 LEU 148 HA 0.30 0.02 0.39 -0.75 4.35 4.31 1h1oA1 LEU 148 HB2 -0.04 0.07 0.12 -0.04 1.64 1.75 1h1oA1 LEU 148 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1h1oA1 LEU 148 HG 0.05 0.14 -0.00 -0.04 1.64 1.78 1h1oA1 LEU 148 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1h1oA1 LEU 148 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 1h1oA1 THR 149 H -0.15 0.50 -0.33 -0.55 8.28 7.76 1h1oA1 THR 149 HA 0.01 0.05 0.41 -0.75 4.39 4.11 1h1oA1 THR 149 HB -0.33 0.14 0.18 -0.04 4.32 4.27 1h1oA1 THR 149 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.02 1h1oA1 TYR 150 H -0.18 0.54 -0.11 -0.55 8.29 7.99 1h1oA1 TYR 150 HA -0.05 -0.03 0.43 -0.75 4.56 4.15 1h1oA1 TYR 150 HB2 -0.35 0.19 0.20 -0.04 3.06 3.06 1h1oA1 TYR 150 HB3 -0.22 -0.14 -0.01 -0.04 2.98 2.57 1h1oA1 TYR 150 HD2 -0.14 0.02 -0.03 -0.04 7.15 6.96 1h1oA1 TYR 150 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 1h1oA1 PHE 151 H 0.09 0.62 -0.19 -0.55 8.34 8.30 1h1oA1 PHE 151 HA 0.09 0.14 0.50 -0.75 4.62 4.59 1h1oA1 PHE 151 HB2 0.08 0.07 0.12 -0.04 3.15 3.38 1h1oA1 PHE 151 HB3 0.08 0.09 -0.21 -0.04 3.06 2.98 1h1oA1 PHE 151 HD2 0.06 0.07 -0.18 -0.04 7.28 7.20 1h1oA1 PHE 151 HE2 0.09 -0.01 -0.17 -0.04 7.38 7.24 1h1oA1 PHE 151 HZ 0.14 0.01 -0.09 -0.04 7.32 7.34 1h1oA1 HIS 152 H 0.29 0.59 -0.10 -0.55 8.41 8.64 1h1oA1 HIS 152 HA 0.09 0.09 0.32 -0.75 4.63 4.36 1h1oA1 HIS 152 HB2 0.06 0.04 0.13 -0.04 3.26 3.46 1h1oA1 HIS 152 HB3 0.04 -0.05 0.17 -0.04 3.20 3.32 1h1oA1 HIS 152 HD2 0.02 -0.11 -0.10 -0.04 6.97 6.74 1h1oA1 HIS 152 HE1 0.02 0.23 0.07 -0.04 7.75 8.03 1h1oA1 ASN 153 H 0.15 0.54 -0.18 -0.55 8.53 8.49 1h1oA1 ASN 153 HA 0.02 0.05 0.47 -0.75 4.76 4.54 1h1oA1 ASN 153 HB2 0.13 -0.03 0.24 -0.04 2.88 3.19 1h1oA1 ASN 153 HB3 0.08 -0.11 -0.03 -0.04 2.79 2.69 1h1oA1 ASN 153 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.95 1h1oA1 ASN 153 HD22 0.13 -0.11 -0.06 -0.04 7.74 7.67 1h1oA1 GLY 154 H 0.11 0.37 -0.31 -0.55 8.43 8.05 1h1oA1 GLY 154 HA2 0.08 0.05 0.24 -0.51 4.01 3.88 1h1oA1 GLY 154 HA3 0.03 0.13 0.63 -0.51 4.01 4.29 1h1oA1 THR 155 H 0.07 0.10 -0.13 -0.55 8.28 7.77 1h1oA1 THR 155 HA -0.00 0.14 0.41 -0.75 4.39 4.19 1h1oA1 THR 155 HB -0.10 -0.08 0.07 -0.04 4.32 4.17 1h1oA1 THR 155 HG23 0.03 0.02 -0.06 -0.04 1.22 1.18 1h1oA1 ARG 156 H 0.00 0.50 -0.23 -0.55 8.46 8.18 1h1oA1 ARG 156 HA -0.09 0.03 0.77 -0.75 4.34 4.29 1h1oA1 ARG 156 HB2 -0.29 -0.09 -0.04 -0.04 1.90 1.44 1h1oA1 ARG 156 HB3 -0.38 0.01 -0.16 -0.04 1.80 1.23 1h1oA1 ARG 156 HG2 0.00 0.04 -0.36 -0.04 1.67 1.32 1h1oA1 ARG 156 HG3 -0.09 -0.03 -0.04 -0.04 1.67 1.47 1h1oA1 ARG 156 HD2 -0.22 -0.04 -0.06 -0.04 3.22 2.87 1h1oA1 ARG 156 HD3 -1.18 0.01 -0.08 -0.04 3.22 1.93 1h1oA1 VAL 157 H 0.04 0.18 -0.01 -0.55 8.24 7.90 1h1oA1 VAL 157 HA 0.11 0.13 0.61 -0.75 4.13 4.23 1h1oA1 VAL 157 HB 0.05 0.07 0.16 -0.04 2.12 2.35 1h1oA1 VAL 157 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 1h1oA1 VAL 157 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 1h1oA1 ASN 158 H 0.14 0.32 0.06 -0.55 8.53 8.50 1h1oA1 ASN 158 HA 0.07 0.10 0.53 -0.75 4.76 4.71 1h1oA1 ASN 158 HB2 0.25 0.21 -0.16 -0.04 2.88 3.14 1h1oA1 ASN 158 HB3 0.22 -0.02 -0.03 -0.04 2.79 2.93 1h1oA1 ASN 158 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1h1oA1 ASN 158 HD22 0.06 0.14 0.07 -0.04 7.74 7.97 1h1oA1 THR 159 H 0.03 0.22 0.10 -0.55 8.28 8.08 1h1oA1 THR 159 HA 0.02 0.12 0.39 -0.75 4.39 4.17 1h1oA1 THR 159 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 1h1oA1 THR 159 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1h1oA1 LEU 160 H -0.00 0.08 -0.14 -0.55 8.37 7.76 1h1oA1 LEU 160 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1h1oA1 LEU 160 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 1h1oA1 LEU 160 HB3 -0.00 0.07 -0.05 -0.04 1.64 1.62 1h1oA1 LEU 160 HG 0.06 0.05 -0.00 -0.04 1.64 1.71 1h1oA1 LEU 160 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1h1oA1 LEU 160 HD23 0.04 0.01 -0.01 -0.04 0.89 0.90 1h1oA1 MET 161 H -0.15 0.07 -0.11 -0.55 8.47 7.73 1h1oA1 MET 161 HA -0.23 0.06 0.46 -0.75 4.52 4.05 1h1oA1 MET 161 HB2 -1.00 0.01 0.03 -0.04 2.15 1.15 1h1oA1 MET 161 HB3 -1.92 0.04 -0.05 -0.04 2.03 0.06 1h1oA1 MET 161 HG2 -0.26 -0.06 -0.02 -0.04 2.63 2.24 1h1oA1 MET 161 HG3 -0.77 0.05 -0.04 -0.04 2.56 1.76 1h1oA1 MET 161 HE3 -0.25 0.00 -0.05 -0.04 2.10 1.76 1h1oA1 ASN 162 H -0.03 0.73 -0.09 -0.55 8.53 8.60 1h1oA1 ASN 162 HA 0.11 0.24 0.48 -0.75 4.76 4.84 1h1oA1 ASN 162 HB2 0.04 -0.00 0.11 -0.04 2.88 2.99 1h1oA1 ASN 162 HB3 0.05 0.02 0.03 -0.04 2.79 2.85 1h1oA1 ASN 162 HD21 0.25 0.40 0.21 -0.04 7.03 7.85 1h1oA1 ASN 162 HD22 0.25 0.28 0.23 -0.04 7.74 8.45 1h1oA1 GLN 163 H -0.01 0.41 -0.21 -0.55 8.47 8.11 1h1oA1 GLN 163 HA 0.01 0.06 0.50 -0.75 4.36 4.17 1h1oA1 GLN 163 HB2 -0.01 0.15 0.25 -0.04 2.15 2.51 1h1oA1 GLN 163 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1h1oA1 GLN 163 HG2 0.01 0.03 0.09 -0.04 2.40 2.49 1h1oA1 GLN 163 HG3 0.00 -0.08 0.04 -0.04 2.39 2.32 1h1oA1 GLN 163 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1h1oA1 GLN 163 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1h1oA1 ILE 164 H -0.03 0.55 0.08 -0.55 8.25 8.29 1h1oA1 ILE 164 HA -0.00 0.04 0.41 -0.75 4.18 3.87 1h1oA1 ILE 164 HB -0.07 -0.03 0.15 -0.04 1.89 1.91 1h1oA1 ILE 164 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.31 1h1oA1 ILE 164 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 1h1oA1 ILE 164 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.68 1h1oA1 ILE 164 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1h1oA1 ALA 165 H 0.01 0.68 -0.27 -0.55 8.40 8.27 1h1oA1 ALA 165 HA 0.08 -0.01 0.58 -0.75 4.34 4.24 1h1oA1 ALA 165 HB3 0.17 0.01 -0.02 -0.04 1.41 1.53 1h1oA1 LYS 166 H 0.06 0.36 -0.42 -0.55 8.42 7.87 1h1oA1 LYS 166 HA 0.02 0.06 0.38 -0.75 4.32 4.03 1h1oA1 LYS 166 HB2 0.02 0.07 0.22 -0.04 1.87 2.14 1h1oA1 LYS 166 HB3 0.04 0.08 0.16 -0.04 1.79 2.03 1h1oA1 LYS 166 HG2 0.04 -0.02 -0.27 -0.04 1.46 1.17 1h1oA1 LYS 166 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1h1oA1 LYS 166 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1h1oA1 LYS 166 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1h1oA1 LYS 166 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 1h1oA1 LYS 166 HE3 0.01 0.12 0.11 -0.04 2.99 3.19 1h1oA1 ASN 167 H 0.08 0.18 -0.24 -0.55 8.53 8.01 1h1oA1 ASN 167 HA 0.11 0.18 0.89 -0.75 4.76 5.19 1h1oA1 ASN 167 HB2 0.03 0.05 -0.04 -0.04 2.88 2.89 1h1oA1 ASN 167 HB3 0.03 -0.07 0.15 -0.04 2.79 2.86 1h1oA1 ASN 167 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.87 1h1oA1 ASN 167 HD22 0.06 0.05 -0.14 -0.04 7.74 7.67 1h1oA1 ILE 168 H 0.08 0.39 -0.20 -0.55 8.25 7.97 1h1oA1 ILE 168 HA -0.01 -0.06 0.52 -0.75 4.18 3.87 1h1oA1 ILE 168 HB -0.02 0.10 0.11 -0.04 1.89 2.04 1h1oA1 ILE 168 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.38 1h1oA1 ILE 168 HG13 0.04 0.09 0.10 -0.04 1.21 1.40 1h1oA1 ILE 168 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.75 1h1oA1 ILE 168 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1h1oA1 THR 169 H -0.05 0.01 0.22 -0.55 8.28 7.92 1h1oA1 THR 169 HA -0.14 0.30 0.67 -0.75 4.39 4.46 1h1oA1 THR 169 HB -0.04 -0.07 0.17 -0.04 4.32 4.34 1h1oA1 THR 169 HG23 -0.02 0.08 0.06 -0.04 1.22 1.30 1h1oA1 VAL 170 H -0.09 0.23 0.16 -0.55 8.24 7.99 1h1oA1 VAL 170 HA -0.09 0.14 0.36 -0.75 4.13 3.79 1h1oA1 VAL 170 HB -0.04 -0.04 0.13 -0.04 2.12 2.12 1h1oA1 VAL 170 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1h1oA1 VAL 170 HG23 -0.07 0.04 0.06 -0.04 0.95 0.94 1h1oA1 ALA 171 H -0.03 0.11 -0.13 -0.55 8.40 7.80 1h1oA1 ALA 171 HA -0.00 0.10 0.37 -0.75 4.34 4.05 1h1oA1 ALA 171 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1h1oA1 GLN 172 H -0.02 0.11 -0.26 -0.55 8.47 7.75 1h1oA1 GLN 172 HA 0.01 0.02 0.44 -0.75 4.36 4.09 1h1oA1 GLN 172 HB2 -0.02 0.08 0.11 -0.04 2.15 2.28 1h1oA1 GLN 172 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 1h1oA1 GLN 172 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1h1oA1 GLN 172 HG3 -0.01 -0.10 0.02 -0.04 2.39 2.27 1h1oA1 GLN 172 HE21 -0.00 0.09 0.00 -0.04 6.97 7.02 1h1oA1 GLN 172 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 1h1oA1 MET 173 H -0.04 0.60 -0.19 -0.55 8.47 8.29 1h1oA1 MET 173 HA -0.02 0.03 0.33 -0.75 4.52 4.11 1h1oA1 MET 173 HB2 -0.08 0.14 0.14 -0.04 2.15 2.31 1h1oA1 MET 173 HB3 -0.10 -0.06 -0.03 -0.04 2.03 1.80 1h1oA1 MET 173 HG2 -0.04 -0.03 -0.06 -0.04 2.63 2.46 1h1oA1 MET 173 HG3 -0.08 0.21 -0.19 -0.04 2.56 2.46 1h1oA1 MET 173 HE3 -0.14 0.06 -0.25 -0.04 2.10 1.73 1h1oA1 LYS 174 H -0.02 0.46 -0.33 -0.55 8.42 7.98 1h1oA1 LYS 174 HA -0.09 0.01 0.38 -0.75 4.32 3.86 1h1oA1 LYS 174 HB2 0.05 0.21 0.15 -0.04 1.87 2.23 1h1oA1 LYS 174 HB3 0.16 -0.03 0.01 -0.04 1.79 1.88 1h1oA1 LYS 174 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 1h1oA1 LYS 174 HG3 -0.04 0.25 0.06 -0.04 1.46 1.69 1h1oA1 LYS 174 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1h1oA1 LYS 174 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 1h1oA1 LYS 174 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1h1oA1 LYS 174 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1h1oA1 ASP 175 H 0.05 0.32 -0.17 -0.55 8.40 8.05 1h1oA1 ASP 175 HA 0.11 0.04 0.49 -0.75 4.63 4.51 1h1oA1 ASP 175 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 1h1oA1 ASP 175 HB3 0.05 -0.13 -0.01 -0.04 2.70 2.58 1h1oA1 VAL 176 H 0.06 0.73 0.02 -0.55 8.24 8.50 1h1oA1 VAL 176 HA 0.18 -0.02 0.40 -0.75 4.13 3.93 1h1oA1 VAL 176 HB 0.07 0.09 0.05 -0.04 2.12 2.29 1h1oA1 VAL 176 HG13 0.21 0.00 -0.06 -0.04 0.97 1.09 1h1oA1 VAL 176 HG23 0.08 0.05 0.03 -0.04 0.95 1.07 1h1oA1 ALA 177 H 0.04 0.55 -0.38 -0.55 8.40 8.06 1h1oA1 ALA 177 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1h1oA1 ALA 177 HB3 -0.21 0.00 0.09 -0.04 1.41 1.25 1h1oA1 ALA 178 H 0.25 0.78 -0.09 -0.55 8.40 8.79 1h1oA1 ALA 178 HA 0.17 -0.06 0.33 -0.75 4.34 4.02 1h1oA1 ALA 178 HB3 0.16 0.03 -0.11 -0.04 1.41 1.45 1h1oA1 TYR 179 H 0.22 0.64 -0.17 -0.55 8.29 8.42 1h1oA1 TYR 179 HA 0.01 -0.07 0.33 -0.75 4.56 4.07 1h1oA1 TYR 179 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 1h1oA1 TYR 179 HB3 0.01 0.09 0.05 -0.04 2.98 3.09 1h1oA1 TYR 179 HD2 -0.07 -0.02 -0.09 -0.04 7.15 6.93 1h1oA1 TYR 179 HE2 -0.30 -0.01 -0.08 -0.04 6.85 6.42 1h1oA1 LEU 180 H 0.01 0.69 -0.04 -0.55 8.37 8.49 1h1oA1 LEU 180 HA -0.52 -0.04 0.33 -0.75 4.35 3.36 1h1oA1 LEU 180 HB2 -0.04 0.15 0.12 -0.04 1.64 1.83 1h1oA1 LEU 180 HB3 -0.10 0.16 -0.11 -0.04 1.64 1.55 1h1oA1 LEU 180 HG -0.17 -0.07 -0.18 -0.04 1.64 1.18 1h1oA1 LEU 180 HD13 -0.65 -0.02 -0.11 -0.04 0.93 0.10 1h1oA1 LEU 180 HD23 0.08 0.01 -0.09 -0.04 0.89 0.86 1h1oA1 SER 181 H 0.00 0.69 -0.16 -0.55 8.46 8.44 1h1oA1 SER 181 HA -0.02 0.18 0.40 -0.75 4.49 4.29 1h1oA1 SER 181 HB2 0.10 -0.18 0.14 -0.04 3.95 3.96 1h1oA1 SER 181 HB3 0.09 -0.05 -0.06 -0.04 3.93 3.87 1h1oA1 SER 182 H -0.11 0.46 -0.45 -0.55 8.46 7.81 1h1oA1 SER 182 HA -0.03 0.02 0.73 -0.75 4.49 4.46 1h1oA1 SER 182 HB2 -0.03 -0.13 0.13 -0.04 3.95 3.88 1h1oA1 SER 182 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1h1oA1 LEU 183 H -0.20 0.30 -0.27 -0.55 8.37 7.65 1h1oA1 LEU 183 HA -0.13 0.11 0.44 -0.75 4.35 4.02 1h1oA1 LEU 183 HB2 -0.26 0.10 0.20 -0.04 1.64 1.64 1h1oA1 LEU 183 HB3 -0.16 0.03 0.07 -0.04 1.64 1.54 1h1oA1 LEU 183 HG -0.24 -0.04 0.00 -0.04 1.64 1.33 1h1oA1 LEU 183 HD13 -0.56 0.10 -0.12 -0.04 0.93 0.30 1h1oA1 LEU 183 HD23 -0.64 0.03 -0.04 -0.04 0.89 0.20