============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 20.579 49.522 64.905 -99.200 -91.000 TYR 11 0.840 15.858 48.680 54.840 -99.200 -91.000 TRP 18 1.040 7.276 51.477 54.807 -99.200 -91.000 TRP6 18 1.020 8.991 53.101 54.844 -99.200 -91.000 HIS 22 0.900 19.270 41.889 64.056 -99.200 -91.000 HIS 24 0.900 9.458 43.113 62.585 -99.200 -91.000 TYR 35 0.840 12.068 50.359 65.335 -99.200 -91.000 TYR 58 0.840 5.087 20.563 59.887 -99.200 -91.000 TYR 72 0.840 13.086 27.851 67.238 -99.200 -91.000 PHE 74 1.000 18.007 26.171 56.904 -99.200 -91.000 TYR 76 0.840 13.922 36.293 60.491 -99.200 -91.000 PHE 83 1.000 14.439 21.599 47.793 -99.200 -91.000 TRP 107 1.040 21.677 24.975 49.870 -99.200 -91.000 TRP6 107 1.020 20.938 26.475 48.209 -99.200 -91.000 TYR 109 0.840 31.861 26.132 47.344 -99.200 -91.000 TRP 115 1.040 21.981 33.768 57.902 -99.200 -91.000 TRP6 115 1.020 20.965 31.940 56.803 -99.200 -91.000 TRP 131 1.040 24.759 18.774 68.909 -99.200 -91.000 TRP6 131 1.020 25.425 17.544 70.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdfB1 ASP 32 HA -0.02 -0.12 0.23 -0.75 4.63 3.97 3hdfB1 GLY 33 H -0.05 0.04 0.09 -0.55 8.43 7.96 3hdfB1 GLY 33 HA2 -0.05 -0.04 0.47 -0.51 4.01 3.88 3hdfB1 GLY 33 HA3 -0.01 0.03 0.32 -0.51 4.01 3.83 3hdfB1 LEU 34 H 0.36 0.02 0.14 -0.55 8.37 8.34 3hdfB1 LEU 34 HA 0.11 0.13 0.57 -0.75 4.35 4.40 3hdfB1 LEU 34 HB2 0.16 -0.08 0.04 -0.04 1.64 1.72 3hdfB1 LEU 34 HB3 0.13 0.10 0.01 -0.04 1.64 1.85 3hdfB1 LEU 34 HG 0.20 -0.05 0.07 -0.04 1.64 1.81 3hdfB1 LEU 34 HD13 0.23 -0.00 -0.02 -0.04 0.93 1.10 3hdfB1 LEU 34 HD23 0.10 0.03 -0.00 -0.04 0.89 0.98 3hdfB1 GLU 35 H 0.08 0.13 0.15 -0.55 8.60 8.41 3hdfB1 GLU 35 HA 0.06 0.03 0.46 -0.75 4.29 4.08 3hdfB1 GLY 36 H 0.03 0.15 0.19 -0.55 8.43 8.25 3hdfB1 GLY 36 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 3hdfB1 GLY 36 HA3 0.02 0.13 0.38 -0.51 4.01 4.03 3hdfB1 VAL 37 H 0.00 0.41 -0.34 -0.55 8.24 7.76 3hdfB1 VAL 37 HA -0.16 0.20 0.91 -0.75 4.13 4.33 3hdfB1 VAL 37 HB -0.25 -0.00 0.02 -0.04 2.12 1.85 3hdfB1 VAL 37 HG13 -0.77 0.00 -0.24 -0.04 0.97 -0.08 3hdfB1 VAL 37 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.65 3hdfB1 SER 38 H -0.14 0.25 0.13 -0.55 8.46 8.15 3hdfB1 SER 38 HA -0.04 0.12 0.84 -0.75 4.49 4.65 3hdfB1 SER 38 HB2 0.15 -0.03 0.14 -0.04 3.95 4.17 3hdfB1 SER 38 HB3 0.09 0.15 0.06 -0.04 3.93 4.19 3hdfB1 TYR 39 H 0.18 0.21 0.17 -0.55 8.29 8.29 3hdfB1 TYR 39 HA 0.04 0.07 0.79 -0.75 4.56 4.71 3hdfB1 TYR 39 HB2 0.06 0.02 0.11 -0.04 3.06 3.20 3hdfB1 TYR 39 HB3 0.10 0.17 0.19 -0.04 2.98 3.40 3hdfB1 TYR 39 HD2 0.04 0.04 -0.10 -0.04 7.15 7.09 3hdfB1 TYR 39 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3hdfB1 ILE 40 H 0.16 0.08 -0.05 -0.55 8.25 7.89 3hdfB1 ILE 40 HA 0.23 0.44 0.99 -0.75 4.18 5.09 3hdfB1 ILE 40 HB 0.15 -0.06 0.06 -0.04 1.89 2.01 3hdfB1 ILE 40 HG12 0.13 0.12 -0.11 -0.04 1.49 1.59 3hdfB1 ILE 40 HG13 0.16 -0.21 -0.22 -0.04 1.21 0.90 3hdfB1 ILE 40 HG23 0.13 0.07 -0.09 -0.04 0.93 1.00 3hdfB1 ILE 40 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 3hdfB1 PRO 41 HA 0.15 0.31 0.53 -0.51 4.44 4.91 3hdfB1 PRO 41 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.12 3hdfB1 PRO 41 HB3 0.11 0.02 -0.08 -0.04 2.02 2.02 3hdfB1 PRO 41 HG2 0.06 0.12 -0.08 -0.04 2.03 2.10 3hdfB1 PRO 41 HG3 0.10 -0.01 -0.06 -0.04 2.03 2.01 3hdfB1 PRO 41 HD2 0.12 -0.08 0.20 -0.04 3.68 3.88 3hdfB1 PRO 41 HD3 0.29 0.38 0.25 -0.04 3.65 4.53 3hdfB1 TYR 42 H -0.06 0.60 0.44 -0.55 8.29 8.72 3hdfB1 TYR 42 HA 0.28 0.11 0.73 -0.75 4.56 4.92 3hdfB1 TYR 42 HB2 0.01 0.01 0.07 -0.04 3.06 3.12 3hdfB1 TYR 42 HB3 0.09 0.07 -0.09 -0.04 2.98 3.01 3hdfB1 TYR 42 HD2 -0.00 0.19 -0.23 -0.04 7.15 7.06 3hdfB1 TYR 42 HE2 -0.03 -0.07 -0.13 -0.04 6.85 6.57 3hdfB1 LYS 43 H -0.24 0.15 0.11 -0.55 8.42 7.89 3hdfB1 LYS 43 HA -0.56 0.18 0.60 -0.75 4.32 3.79 3hdfB1 LYS 43 HB2 -0.42 -0.02 0.09 -0.04 1.87 1.49 3hdfB1 LYS 43 HB3 -0.42 0.05 -0.13 -0.04 1.79 1.25 3hdfB1 LYS 43 HG2 -1.58 0.03 -0.26 -0.04 1.46 -0.40 3hdfB1 LYS 43 HG3 -2.09 -0.07 -0.10 -0.04 1.46 -0.84 3hdfB1 LYS 43 HD2 -0.47 -0.02 -0.02 -0.04 1.69 1.13 3hdfB1 LYS 43 HD3 -0.45 0.03 -0.04 -0.04 1.68 1.19 3hdfB1 LYS 43 HE2 -0.85 0.04 -0.03 -0.04 2.99 2.11 3hdfB1 LYS 43 HE3 -0.45 -0.05 -0.04 -0.04 2.99 2.42 3hdfB1 ASP 44 H -0.23 0.55 0.16 -0.55 8.40 8.33 3hdfB1 ASP 44 HA 0.11 0.18 0.56 -0.75 4.63 4.73 3hdfB1 ASP 44 HB2 0.01 -0.07 0.18 -0.04 2.71 2.80 3hdfB1 ASP 44 HB3 -0.07 0.12 0.07 -0.04 2.70 2.79 3hdfB1 ILE 45 H -0.01 0.17 0.15 -0.55 8.25 8.01 3hdfB1 ILE 45 HA -0.03 0.14 0.26 -0.75 4.18 3.79 3hdfB1 ILE 45 HB -0.01 0.00 0.14 -0.04 1.89 1.99 3hdfB1 ILE 45 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 3hdfB1 ILE 45 HG13 -0.03 0.02 0.04 -0.04 1.21 1.21 3hdfB1 ILE 45 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 3hdfB1 ILE 45 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 3hdfB1 VAL 46 H -0.06 0.00 -0.26 -0.55 8.24 7.37 3hdfB1 VAL 46 HA -0.05 0.26 0.79 -0.75 4.13 4.37 3hdfB1 VAL 46 HB -0.05 0.05 0.15 -0.04 2.12 2.23 3hdfB1 VAL 46 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.85 3hdfB1 VAL 46 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 3hdfB1 GLY 47 H -0.12 0.47 -0.44 -0.55 8.43 7.79 3hdfB1 GLY 47 HA2 -0.21 0.07 0.18 -0.51 4.01 3.55 3hdfB1 GLY 47 HA3 -0.13 0.13 0.36 -0.51 4.01 3.86 3hdfB1 VAL 48 H -0.15 -0.05 -0.22 -0.55 8.24 7.28 3hdfB1 VAL 48 HA -0.12 0.15 0.63 -0.75 4.13 4.04 3hdfB1 VAL 48 HB -0.11 -0.10 0.02 -0.04 2.12 1.89 3hdfB1 VAL 48 HG13 -0.06 0.06 -0.12 -0.04 0.97 0.81 3hdfB1 VAL 48 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 3hdfB1 TRP 49 H 0.08 0.13 0.17 -0.55 7.97 7.80 3hdfB1 TRP 49 HA -0.16 0.16 0.49 -0.75 4.62 4.35 3hdfB1 TRP 49 HB2 -0.07 -0.04 0.13 -0.04 3.23 3.21 3hdfB1 TRP 49 HB3 -0.08 0.01 -0.10 -0.04 3.23 3.02 3hdfB1 TRP 49 HD1 -0.03 -0.00 0.04 -0.04 7.22 7.19 3hdfB1 TRP 49 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 3hdfB1 TRP 49 HE3 -0.07 0.03 -0.33 -0.04 7.59 7.18 3hdfB1 TRP 49 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.38 3hdfB1 TRP 49 HZ3 0.04 0.21 -0.34 -0.04 7.13 7.00 3hdfB1 TRP 49 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 3hdfB1 THR 50 H -0.15 0.56 0.43 -0.55 8.28 8.58 3hdfB1 THR 50 HA -0.12 0.41 0.95 -0.75 4.39 4.87 3hdfB1 THR 50 HB -1.00 -0.04 0.01 -0.04 4.32 3.25 3hdfB1 THR 50 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.85 3hdfB1 VAL 51 H -0.06 0.62 0.23 -0.55 8.24 8.49 3hdfB1 VAL 51 HA 0.00 0.16 0.44 -0.75 4.13 3.98 3hdfB1 VAL 51 HB -0.09 0.01 -0.28 -0.04 2.12 1.73 3hdfB1 VAL 51 HG13 -0.42 -0.01 -0.23 -0.04 0.97 0.27 3hdfB1 VAL 51 HG23 -0.21 0.01 -0.25 -0.04 0.95 0.46 3hdfB1 CYS 52 H -0.18 0.68 0.22 -0.55 8.50 8.67 3hdfB1 CYS 52 HA -0.44 0.07 0.31 -0.75 4.58 3.77 3hdfB1 CYS 52 HB2 -0.16 0.15 -0.15 -0.04 2.97 2.76 3hdfB1 CYS 52 HB3 -0.19 -0.07 0.23 -0.04 2.97 2.89 3hdfB1 HIS 53 H -0.04 0.16 0.15 -0.55 8.41 8.14 3hdfB1 HIS 53 HA 0.02 0.18 0.61 -0.75 4.63 4.68 3hdfB1 HIS 53 HB2 0.01 0.02 0.20 -0.04 3.26 3.45 3hdfB1 HIS 53 HB3 0.06 -0.05 0.18 -0.04 3.20 3.36 3hdfB1 HIS 53 HD2 -0.02 0.12 -0.07 -0.04 6.97 6.96 3hdfB1 HIS 53 HE1 0.04 0.07 -0.11 -0.04 7.75 7.71 3hdfB1 GLY 54 H 0.04 0.46 -0.27 -0.55 8.43 8.12 3hdfB1 GLY 54 HA2 0.02 0.01 0.21 -0.51 4.01 3.75 3hdfB1 GLY 54 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 3hdfB1 HIS 55 H 0.12 0.20 -0.34 -0.55 8.41 7.85 3hdfB1 HIS 55 HA 0.06 0.09 0.47 -0.75 4.63 4.49 3hdfB1 HIS 55 HB2 -0.01 -0.07 -0.03 -0.04 3.26 3.10 3hdfB1 HIS 55 HB3 -0.09 0.06 0.05 -0.04 3.20 3.17 3hdfB1 HIS 55 HD2 -0.07 -0.07 -0.34 -0.04 6.97 6.44 3hdfB1 HIS 55 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.66 3hdfB1 THR 56 H -0.45 0.23 0.28 -0.55 8.28 7.79 3hdfB1 THR 56 HA -0.19 0.27 0.87 -0.75 4.39 4.59 3hdfB1 THR 56 HB -0.11 -0.03 0.10 -0.04 4.32 4.23 3hdfB1 THR 56 HG23 -0.12 0.06 -0.16 -0.04 1.22 0.96 3hdfB1 GLY 57 H -0.08 0.30 0.17 -0.55 8.43 8.27 3hdfB1 GLY 57 HA2 -0.06 0.06 0.33 -0.51 4.01 3.84 3hdfB1 GLY 57 HA3 -0.08 0.16 0.75 -0.51 4.01 4.32 3hdfB1 LYS 58 H 0.01 0.21 0.15 -0.55 8.42 8.23 3hdfB1 LYS 58 HA 0.01 0.13 0.42 -0.75 4.32 4.13 3hdfB1 ASP 59 H 0.08 -0.01 -0.63 -0.55 8.40 7.29 3hdfB1 ASP 59 HA 0.03 0.20 0.61 -0.75 4.63 4.72 3hdfB1 ASP 59 HB2 0.06 0.01 0.03 -0.04 2.71 2.76 3hdfB1 ASP 59 HB3 0.06 -0.00 -0.02 -0.04 2.70 2.69 3hdfB1 ILE 60 H 0.06 0.30 -0.28 -0.55 8.25 7.79 3hdfB1 ILE 60 HA 0.15 -0.01 0.31 -0.75 4.18 3.88 3hdfB1 ILE 60 HB -0.01 0.06 -0.00 -0.04 1.89 1.90 3hdfB1 ILE 60 HG12 0.12 -0.03 -0.19 -0.04 1.49 1.35 3hdfB1 ILE 60 HG13 0.16 -0.06 -0.16 -0.04 1.21 1.11 3hdfB1 ILE 60 HG23 -0.02 -0.03 -0.36 -0.04 0.93 0.48 3hdfB1 ILE 60 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 3hdfB1 MET 61 H 0.21 0.12 0.10 -0.55 8.47 8.35 3hdfB1 MET 61 HA -0.07 0.17 0.86 -0.75 4.52 4.72 3hdfB1 MET 61 HB2 -0.08 -0.08 0.15 -0.04 2.15 2.11 3hdfB1 MET 61 HB3 -0.08 0.05 0.02 -0.04 2.03 1.98 3hdfB1 MET 61 HG2 -0.04 0.04 -0.03 -0.04 2.63 2.55 3hdfB1 MET 61 HG3 0.01 0.13 -0.12 -0.04 2.56 2.54 3hdfB1 MET 61 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 3hdfB1 LEU 62 H -0.23 0.21 0.05 -0.55 8.37 7.85 3hdfB1 LEU 62 HA -0.41 0.01 0.33 -0.75 4.35 3.53 3hdfB1 LEU 62 HB2 -0.30 0.01 0.09 -0.04 1.64 1.40 3hdfB1 LEU 62 HB3 -0.55 0.03 0.00 -0.04 1.64 1.08 3hdfB1 LEU 62 HG -0.49 0.06 0.04 -0.04 1.64 1.21 3hdfB1 LEU 62 HD13 -0.54 0.01 -0.01 -0.04 0.93 0.35 3hdfB1 LEU 62 HD23 -1.77 -0.01 -0.12 -0.04 0.89 -1.05 3hdfB1 GLY 63 H -0.10 0.17 0.18 -0.55 8.43 8.14 3hdfB1 GLY 63 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 3hdfB1 GLY 63 HA3 -0.04 0.10 0.47 -0.51 4.01 4.03 3hdfB1 LYS 64 H -0.02 0.37 -0.51 -0.55 8.42 7.70 3hdfB1 LYS 64 HA -0.06 0.02 0.44 -0.75 4.32 3.96 3hdfB1 LYS 64 HB2 -0.14 -0.01 0.01 -0.04 1.87 1.68 3hdfB1 LYS 64 HB3 -0.12 0.16 0.11 -0.04 1.79 1.90 3hdfB1 LYS 64 HG2 -0.57 -0.05 -0.56 -0.04 1.46 0.24 3hdfB1 LYS 64 HG3 -0.25 0.00 -0.07 -0.04 1.46 1.10 3hdfB1 LYS 64 HD2 -0.31 0.02 -0.03 -0.04 1.69 1.33 3hdfB1 LYS 64 HD3 -0.80 -0.04 -0.03 -0.04 1.68 0.77 3hdfB1 LYS 64 HE2 -1.13 -0.10 -0.10 -0.04 2.99 1.62 3hdfB1 LYS 64 HE3 -0.37 0.05 -0.07 -0.04 2.99 2.56 3hdfB1 THR 65 H -0.03 0.12 0.18 -0.55 8.28 8.00 3hdfB1 THR 65 HA 0.15 0.24 0.93 -0.75 4.39 4.96 3hdfB1 THR 65 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 3hdfB1 THR 65 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 3hdfB1 TYR 66 H 0.43 0.83 0.28 -0.55 8.29 9.28 3hdfB1 TYR 66 HA 0.05 0.01 0.48 -0.75 4.56 4.34 3hdfB1 TYR 66 HB2 0.15 0.08 0.17 -0.04 3.06 3.42 3hdfB1 TYR 66 HB3 0.11 -0.07 -0.01 -0.04 2.98 2.97 3hdfB1 TYR 66 HD2 0.03 0.13 -0.03 -0.04 7.15 7.24 3hdfB1 TYR 66 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.82 3hdfB1 THR 67 H 0.09 0.07 0.21 -0.55 8.28 8.10 3hdfB1 THR 67 HA -0.02 0.25 0.76 -0.75 4.39 4.62 3hdfB1 THR 67 HB 0.00 0.01 0.18 -0.04 4.32 4.47 3hdfB1 THR 67 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 3hdfB1 LYS 68 H -0.04 0.26 0.16 -0.55 8.42 8.24 3hdfB1 LYS 68 HA 0.29 0.09 0.47 -0.75 4.32 4.42 3hdfB1 LYS 68 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 3hdfB1 LYS 68 HB3 0.11 0.05 0.03 -0.04 1.79 1.94 3hdfB1 LYS 68 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 3hdfB1 LYS 68 HG3 -0.16 -0.03 0.08 -0.04 1.46 1.32 3hdfB1 LYS 68 HD2 -0.05 0.14 -0.26 -0.04 1.69 1.48 3hdfB1 LYS 68 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3hdfB1 LYS 68 HE2 0.07 -0.10 -0.01 -0.04 2.99 2.91 3hdfB1 LYS 68 HE3 0.10 -0.10 0.02 -0.04 2.99 2.97 3hdfB1 ALA 69 H 0.05 0.13 -0.12 -0.55 8.40 7.92 3hdfB1 ALA 69 HA 0.06 0.11 0.44 -0.75 4.34 4.20 3hdfB1 ALA 69 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3hdfB1 GLU 70 H 0.10 0.08 -0.31 -0.55 8.60 7.93 3hdfB1 GLU 70 HA 0.08 0.10 0.47 -0.75 4.29 4.18 3hdfB1 GLU 70 HB2 0.22 0.02 0.17 -0.04 2.09 2.45 3hdfB1 GLU 70 HB3 0.28 0.06 0.02 -0.04 1.99 2.30 3hdfB1 GLU 70 HG2 0.03 0.07 0.02 -0.04 2.34 2.43 3hdfB1 GLU 70 HG3 0.04 -0.09 0.03 -0.04 2.34 2.29 3hdfB1 CYS 71 H 0.17 0.53 -0.13 -0.55 8.50 8.53 3hdfB1 CYS 71 HA -0.00 0.03 0.46 -0.75 4.58 4.31 3hdfB1 CYS 71 HB2 0.19 0.14 0.16 -0.04 2.97 3.41 3hdfB1 CYS 71 HB3 -0.03 -0.07 0.01 -0.04 2.97 2.83 3hdfB1 LYS 72 H 0.11 0.49 -0.22 -0.55 8.42 8.24 3hdfB1 LYS 72 HA 0.08 0.01 0.48 -0.75 4.32 4.14 3hdfB1 LYS 72 HB2 0.06 0.10 0.16 -0.04 1.87 2.15 3hdfB1 LYS 72 HB3 0.03 -0.02 0.02 -0.04 1.79 1.79 3hdfB1 LYS 72 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 3hdfB1 LYS 72 HG3 0.14 0.09 0.03 -0.04 1.46 1.68 3hdfB1 LYS 72 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.65 3hdfB1 LYS 72 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 3hdfB1 LYS 72 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 3hdfB1 LYS 72 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 3hdfB1 ALA 73 H 0.04 0.48 -0.14 -0.55 8.40 8.23 3hdfB1 ALA 73 HA -0.00 0.03 0.52 -0.75 4.34 4.13 3hdfB1 ALA 73 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3hdfB1 LEU 74 H -0.03 0.48 -0.22 -0.55 8.37 8.05 3hdfB1 LEU 74 HA -0.19 0.05 0.49 -0.75 4.35 3.95 3hdfB1 LEU 74 HB2 -0.15 0.08 0.16 -0.04 1.64 1.69 3hdfB1 LEU 74 HB3 -0.49 -0.04 -0.01 -0.04 1.64 1.06 3hdfB1 LEU 74 HG -0.11 0.14 0.01 -0.04 1.64 1.65 3hdfB1 LEU 74 HD13 -0.38 -0.02 -0.13 -0.04 0.93 0.37 3hdfB1 LEU 74 HD23 -0.49 -0.00 -0.08 -0.04 0.89 0.28 3hdfB1 LEU 75 H -0.01 0.44 -0.15 -0.55 8.37 8.11 3hdfB1 LEU 75 HA -0.14 0.06 0.51 -0.75 4.35 4.03 3hdfB1 LEU 75 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 3hdfB1 LEU 75 HB3 -0.05 0.12 0.20 -0.04 1.64 1.87 3hdfB1 LEU 75 HG -0.16 0.00 -0.13 -0.04 1.64 1.31 3hdfB1 LEU 75 HD13 -0.31 -0.00 0.07 -0.04 0.93 0.65 3hdfB1 LEU 75 HD23 -0.30 -0.03 0.04 -0.04 0.89 0.55 3hdfB1 ASN 76 H -0.05 0.64 -0.11 -0.55 8.53 8.46 3hdfB1 ASN 76 HA -0.06 -0.02 0.43 -0.75 4.76 4.36 3hdfB1 ASN 76 HB2 -0.02 0.02 0.13 -0.04 2.88 2.97 3hdfB1 ASN 76 HB3 -0.03 0.14 0.20 -0.04 2.79 3.06 3hdfB1 ASN 76 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 3hdfB1 ASN 76 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.70 3hdfB1 LYS 77 H -0.06 0.46 -0.27 -0.55 8.42 8.00 3hdfB1 LYS 77 HA -0.04 0.02 0.44 -0.75 4.32 3.98 3hdfB1 LYS 77 HB2 -0.04 0.02 0.12 -0.04 1.87 1.94 3hdfB1 LYS 77 HB3 -0.05 0.13 0.20 -0.04 1.79 2.03 3hdfB1 LYS 77 HG2 0.02 -0.00 -0.18 -0.04 1.46 1.26 3hdfB1 LYS 77 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 3hdfB1 LYS 77 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3hdfB1 LYS 77 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 3hdfB1 LYS 77 HE2 0.10 -0.05 -0.04 -0.04 2.99 2.96 3hdfB1 LYS 77 HE3 0.14 0.03 -0.04 -0.04 2.99 3.08 3hdfB1 ASP 78 H -0.08 0.51 -0.10 -0.55 8.40 8.18 3hdfB1 ASP 78 HA -0.02 0.03 0.46 -0.75 4.63 4.35 3hdfB1 ASP 78 HB2 -0.28 0.05 0.21 -0.04 2.71 2.65 3hdfB1 ASP 78 HB3 -0.21 -0.01 0.05 -0.04 2.70 2.48 3hdfB1 LEU 79 H -0.19 0.72 -0.05 -0.55 8.37 8.30 3hdfB1 LEU 79 HA -0.18 0.03 0.51 -0.75 4.35 3.96 3hdfB1 LEU 79 HB2 -0.12 0.10 0.13 -0.04 1.64 1.72 3hdfB1 LEU 79 HB3 -0.09 -0.07 0.02 -0.04 1.64 1.46 3hdfB1 LEU 79 HG -0.30 0.15 0.07 -0.04 1.64 1.51 3hdfB1 LEU 79 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 3hdfB1 LEU 79 HD23 -0.15 -0.03 -0.12 -0.04 0.89 0.55 3hdfB1 ALA 80 H -0.12 0.53 -0.21 -0.55 8.40 8.05 3hdfB1 ALA 80 HA -0.20 -0.00 0.44 -0.75 4.34 3.82 3hdfB1 ALA 80 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 3hdfB1 THR 81 H -0.08 0.38 -0.30 -0.55 8.28 7.72 3hdfB1 THR 81 HA -0.04 0.03 0.50 -0.75 4.39 4.12 3hdfB1 THR 81 HB -0.02 0.17 0.21 -0.04 4.32 4.64 3hdfB1 THR 81 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 3hdfB1 VAL 82 H -0.08 0.50 -0.03 -0.55 8.24 8.08 3hdfB1 VAL 82 HA -0.00 0.00 0.46 -0.75 4.13 3.84 3hdfB1 VAL 82 HB -0.08 0.11 0.20 -0.04 2.12 2.30 3hdfB1 VAL 82 HG13 0.10 0.00 -0.08 -0.04 0.97 0.95 3hdfB1 VAL 82 HG23 0.09 0.05 0.05 -0.04 0.95 1.10 3hdfB1 ALA 83 H -0.32 0.58 -0.23 -0.55 8.40 7.88 3hdfB1 ALA 83 HA -0.24 -0.04 0.36 -0.75 4.34 3.67 3hdfB1 ALA 83 HB3 -0.66 0.03 0.11 -0.04 1.41 0.85 3hdfB1 ARG 84 H -0.10 0.51 -0.15 -0.55 8.46 8.18 3hdfB1 ARG 84 HA -0.02 0.00 0.42 -0.75 4.34 3.99 3hdfB1 ARG 84 HB2 -0.02 0.11 0.17 -0.04 1.90 2.11 3hdfB1 ARG 84 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 3hdfB1 ARG 84 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 3hdfB1 ARG 84 HG3 -0.05 0.25 0.11 -0.04 1.67 1.94 3hdfB1 ARG 84 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 3hdfB1 ARG 84 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 3hdfB1 GLN 85 H -0.00 0.35 -0.33 -0.55 8.47 7.94 3hdfB1 GLN 85 HA 0.07 0.02 0.41 -0.75 4.36 4.11 3hdfB1 GLN 85 HB2 0.04 0.12 0.18 -0.04 2.15 2.44 3hdfB1 GLN 85 HB3 0.05 -0.09 0.02 -0.04 2.02 1.97 3hdfB1 GLN 85 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 3hdfB1 GLN 85 HG3 0.01 0.39 0.12 -0.04 2.39 2.86 3hdfB1 GLN 85 HE21 -0.00 -0.09 0.01 -0.04 6.97 6.84 3hdfB1 GLN 85 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 3hdfB1 ILE 86 H 0.09 0.42 -0.01 -0.55 8.25 8.20 3hdfB1 ILE 86 HA 0.26 0.20 0.74 -0.75 4.18 4.63 3hdfB1 ILE 86 HB 0.15 -0.05 0.01 -0.04 1.89 1.96 3hdfB1 ILE 86 HG12 0.18 0.15 -0.02 -0.04 1.49 1.76 3hdfB1 ILE 86 HG13 0.23 0.04 -0.30 -0.04 1.21 1.13 3hdfB1 ILE 86 HG23 0.09 0.02 -0.05 -0.04 0.93 0.94 3hdfB1 ILE 86 HD13 0.27 -0.03 -0.17 -0.04 0.88 0.90 3hdfB1 ASN 87 H 0.10 0.64 0.04 -0.55 8.53 8.76 3hdfB1 ASN 87 HA 0.12 -0.04 0.40 -0.75 4.76 4.48 3hdfB1 ASN 87 HB2 0.05 0.19 0.13 -0.04 2.88 3.21 3hdfB1 ASN 87 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 3hdfB1 ASN 87 HD21 0.24 -0.10 -0.01 -0.04 7.03 7.12 3hdfB1 ASN 87 HD22 0.06 0.02 -0.05 -0.04 7.74 7.73 3hdfB1 PRO 88 HA -0.10 0.05 0.41 -0.51 4.44 4.29 3hdfB1 PRO 88 HB2 -0.53 0.04 -0.08 -0.04 2.28 1.67 3hdfB1 PRO 88 HB3 -0.24 -0.04 0.07 -0.04 2.02 1.77 3hdfB1 PRO 88 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 3hdfB1 PRO 88 HG3 -0.05 -0.04 0.03 -0.04 2.03 1.93 3hdfB1 PRO 88 HD2 0.10 0.13 -0.56 -0.04 3.68 3.30 3hdfB1 PRO 88 HD3 0.03 0.10 -0.01 -0.04 3.65 3.73 3hdfB1 TYR 89 H 0.14 0.54 -0.53 -0.55 8.29 7.88 3hdfB1 TYR 89 HA 0.01 0.11 0.67 -0.75 4.56 4.60 3hdfB1 TYR 89 HB2 0.03 0.13 0.07 -0.04 3.06 3.25 3hdfB1 TYR 89 HB3 0.02 -0.10 0.10 -0.04 2.98 2.96 3hdfB1 TYR 89 HD2 0.02 0.05 0.04 -0.04 7.15 7.22 3hdfB1 TYR 89 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 3hdfB1 ILE 90 H 0.07 0.45 -0.16 -0.55 8.25 8.06 3hdfB1 ILE 90 HA 0.05 0.05 0.89 -0.75 4.18 4.41 3hdfB1 ILE 90 HB 0.05 0.09 0.22 -0.04 1.89 2.20 3hdfB1 ILE 90 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.42 3hdfB1 ILE 90 HG13 0.10 0.10 -0.17 -0.04 1.21 1.20 3hdfB1 ILE 90 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3hdfB1 ILE 90 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 3hdfB1 LYS 91 H 0.01 0.12 0.09 -0.55 8.42 8.09 3hdfB1 LYS 91 HA -0.01 0.24 0.75 -0.75 4.32 4.54 3hdfB1 LYS 91 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 3hdfB1 LYS 91 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.83 3hdfB1 LYS 91 HG2 -0.02 0.13 -0.30 -0.04 1.46 1.22 3hdfB1 LYS 91 HG3 0.02 0.06 -0.38 -0.04 1.46 1.13 3hdfB1 LYS 91 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 3hdfB1 LYS 91 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3hdfB1 LYS 91 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 3hdfB1 LYS 91 HE3 0.06 0.08 -0.02 -0.04 2.99 3.07 3hdfB1 VAL 92 H -0.02 0.09 -0.06 -0.55 8.24 7.71 3hdfB1 VAL 92 HA -0.03 0.20 0.91 -0.75 4.13 4.45 3hdfB1 VAL 92 HB -0.05 0.02 0.04 -0.04 2.12 2.09 3hdfB1 VAL 92 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 3hdfB1 VAL 92 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.68 3hdfB1 ASP 93 H -0.05 0.16 0.12 -0.55 8.40 8.07 3hdfB1 ASP 93 HA -0.05 0.09 0.58 -0.75 4.63 4.49 3hdfB1 ASP 93 HB2 -0.05 0.00 0.14 -0.04 2.71 2.77 3hdfB1 ASP 93 HB3 -0.07 -0.01 0.06 -0.04 2.70 2.63 3hdfB1 ILE 94 H -0.08 0.20 0.18 -0.55 8.25 7.99 3hdfB1 ILE 94 HA -0.20 0.26 0.97 -0.75 4.18 4.45 3hdfB1 ILE 94 HB -0.16 -0.02 0.03 -0.04 1.89 1.70 3hdfB1 ILE 94 HG12 -0.07 0.06 0.05 -0.04 1.49 1.48 3hdfB1 ILE 94 HG13 -0.10 -0.03 -0.20 -0.04 1.21 0.84 3hdfB1 ILE 94 HG23 -0.10 0.04 -0.27 -0.04 0.93 0.56 3hdfB1 ILE 94 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 3hdfB1 PRO 95 HA -0.12 0.09 0.47 -0.51 4.44 4.38 3hdfB1 PRO 95 HB2 -0.02 -0.22 0.08 -0.04 2.28 2.09 3hdfB1 PRO 95 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 3hdfB1 PRO 95 HG2 -1.39 0.11 0.13 -0.04 2.03 0.83 3hdfB1 PRO 95 HG3 -0.95 0.11 0.12 -0.04 2.03 1.27 3hdfB1 PRO 95 HD2 -0.37 0.09 0.21 -0.04 3.68 3.57 3hdfB1 PRO 95 HD3 -0.47 0.27 0.25 -0.04 3.65 3.66 3hdfB1 GLU 96 H -0.01 0.20 0.22 -0.55 8.60 8.46 3hdfB1 GLU 96 HA -0.03 0.14 0.39 -0.75 4.29 4.03 3hdfB1 GLU 96 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 3hdfB1 GLU 96 HB3 0.00 0.07 0.17 -0.04 1.99 2.19 3hdfB1 GLU 96 HG2 0.04 0.00 -0.22 -0.04 2.34 2.11 3hdfB1 GLU 96 HG3 0.03 0.05 -0.03 -0.04 2.34 2.34 3hdfB1 THR 97 H 0.07 0.08 -0.21 -0.55 8.28 7.67 3hdfB1 THR 97 HA 0.04 0.09 0.51 -0.75 4.39 4.28 3hdfB1 THR 97 HB 0.11 0.04 -0.02 -0.04 4.32 4.40 3hdfB1 THR 97 HG23 0.08 0.01 0.01 -0.04 1.22 1.28 3hdfB1 MET 98 H 0.05 0.17 -0.27 -0.55 8.47 7.87 3hdfB1 MET 98 HA 0.06 0.07 0.41 -0.75 4.52 4.31 3hdfB1 MET 98 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 3hdfB1 MET 98 HB3 -0.08 0.12 0.06 -0.04 2.03 2.09 3hdfB1 MET 98 HG2 -0.05 -0.04 -0.25 -0.04 2.63 2.25 3hdfB1 MET 98 HG3 0.03 -0.02 -0.07 -0.04 2.56 2.46 3hdfB1 MET 98 HE3 -0.06 0.05 0.10 -0.04 2.10 2.15 3hdfB1 ARG 99 H -0.10 0.49 -0.15 -0.55 8.46 8.15 3hdfB1 ARG 99 HA -0.26 0.06 0.38 -0.75 4.34 3.76 3hdfB1 ARG 99 HB2 -0.14 0.10 0.02 -0.04 1.90 1.84 3hdfB1 ARG 99 HB3 -0.19 0.05 0.07 -0.04 1.80 1.68 3hdfB1 ARG 99 HG2 -0.91 -0.05 -0.12 -0.04 1.67 0.54 3hdfB1 ARG 99 HG3 -0.25 0.02 0.01 -0.04 1.67 1.40 3hdfB1 ARG 99 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hdfB1 ARG 99 HD3 0.14 0.01 -0.02 -0.04 3.22 3.31 3hdfB1 GLY 100 H -0.13 0.50 -0.17 -0.55 8.43 8.09 3hdfB1 GLY 100 HA2 -0.09 0.02 0.40 -0.51 4.01 3.83 3hdfB1 GLY 100 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 3hdfB1 ALA 101 H -0.02 0.42 -0.36 -0.55 8.40 7.90 3hdfB1 ALA 101 HA 0.11 -0.05 0.42 -0.75 4.34 4.08 3hdfB1 ALA 101 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 3hdfB1 LEU 102 H -0.08 0.57 -0.18 -0.55 8.37 8.14 3hdfB1 LEU 102 HA 0.10 -0.00 0.42 -0.75 4.35 4.11 3hdfB1 LEU 102 HB2 -0.16 0.15 0.13 -0.04 1.64 1.72 3hdfB1 LEU 102 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 3hdfB1 LEU 102 HG -0.06 0.18 -0.02 -0.04 1.64 1.69 3hdfB1 LEU 102 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3hdfB1 LEU 102 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 3hdfB1 TYR 103 H -0.12 0.55 -0.17 -0.55 8.29 8.00 3hdfB1 TYR 103 HA 0.07 0.04 0.38 -0.75 4.56 4.30 3hdfB1 TYR 103 HB2 0.03 0.11 0.15 -0.04 3.06 3.30 3hdfB1 TYR 103 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 3hdfB1 TYR 103 HD2 0.03 -0.05 -0.08 -0.04 7.15 7.00 3hdfB1 TYR 103 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 3hdfB1 SER 104 H 0.20 0.48 -0.18 -0.55 8.46 8.41 3hdfB1 SER 104 HA 0.12 0.00 0.46 -0.75 4.49 4.32 3hdfB1 SER 104 HB2 0.14 0.00 0.10 -0.04 3.95 4.15 3hdfB1 SER 104 HB3 0.24 0.00 0.13 -0.04 3.93 4.26 3hdfB1 PHE 105 H 0.36 0.65 -0.12 -0.55 8.34 8.67 3hdfB1 PHE 105 HA 0.37 0.03 0.41 -0.75 4.62 4.68 3hdfB1 PHE 105 HB2 0.19 0.02 0.07 -0.04 3.15 3.39 3hdfB1 PHE 105 HB3 0.11 0.12 0.17 -0.04 3.06 3.41 3hdfB1 PHE 105 HD2 0.14 0.01 -0.13 -0.04 7.28 7.25 3hdfB1 PHE 105 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.13 3hdfB1 PHE 105 HZ -0.18 -0.02 -0.16 -0.04 7.32 6.92 3hdfB1 VAL 106 H 0.28 0.69 -0.12 -0.55 8.24 8.54 3hdfB1 VAL 106 HA -0.06 -0.01 0.31 -0.75 4.13 3.62 3hdfB1 VAL 106 HB 0.16 0.09 0.06 -0.04 2.12 2.40 3hdfB1 VAL 106 HG13 0.04 0.00 -0.21 -0.04 0.97 0.75 3hdfB1 VAL 106 HG23 0.26 0.04 -0.03 -0.04 0.95 1.18 3hdfB1 TYR 107 H 0.11 0.53 -0.21 -0.55 8.29 8.17 3hdfB1 TYR 107 HA -0.12 -0.02 0.44 -0.75 4.56 4.11 3hdfB1 TYR 107 HB2 -0.07 0.01 0.12 -0.04 3.06 3.09 3hdfB1 TYR 107 HB3 -0.17 0.11 0.16 -0.04 2.98 3.04 3hdfB1 TYR 107 HD2 -0.15 0.04 -0.01 -0.04 7.15 6.98 3hdfB1 TYR 107 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 3hdfB1 ASN 108 H -0.42 0.36 -0.41 -0.55 8.53 7.51 3hdfB1 ASN 108 HA -0.68 0.09 0.63 -0.75 4.76 4.05 3hdfB1 ASN 108 HB2 -1.57 0.13 0.17 -0.04 2.88 1.57 3hdfB1 ASN 108 HB3 -1.35 -0.01 0.01 -0.04 2.79 1.39 3hdfB1 ASN 108 HD21 -0.84 0.43 0.14 -0.04 7.03 6.72 3hdfB1 ASN 108 HD22 -0.94 0.32 0.08 -0.04 7.74 7.16 3hdfB1 VAL 109 H -0.50 0.44 0.10 -0.55 8.24 7.73 3hdfB1 VAL 109 HA -0.34 0.14 0.73 -0.75 4.13 3.91 3hdfB1 VAL 109 HB -0.77 0.03 0.01 -0.04 2.12 1.35 3hdfB1 VAL 109 HG13 -0.36 -0.02 -0.06 -0.04 0.97 0.48 3hdfB1 VAL 109 HG23 -0.74 0.00 -0.04 -0.04 0.95 0.13 3hdfB1 GLY 110 H -0.23 0.50 -0.01 -0.55 8.43 8.15 3hdfB1 GLY 110 HA2 -0.12 0.06 0.38 -0.51 4.01 3.81 3hdfB1 GLY 110 HA3 -0.13 0.12 0.74 -0.51 4.01 4.23 3hdfB1 ALA 111 H -0.05 0.19 0.14 -0.55 8.40 8.14 3hdfB1 ALA 111 HA -0.02 0.09 0.40 -0.75 4.34 4.06 3hdfB1 ALA 111 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3hdfB1 GLY 112 H -0.05 0.04 -0.26 -0.55 8.43 7.61 3hdfB1 GLY 112 HA2 -0.04 0.17 0.46 -0.51 4.01 4.08 3hdfB1 GLY 112 HA3 -0.03 -0.00 0.25 -0.51 4.01 3.72 3hdfB1 ASN 113 H -0.05 0.34 -0.46 -0.55 8.53 7.81 3hdfB1 ASN 113 HA 0.02 0.08 0.52 -0.75 4.76 4.62 3hdfB1 ASN 113 HB2 -0.11 0.24 0.11 -0.04 2.88 3.08 3hdfB1 ASN 113 HB3 -0.13 -0.09 0.03 -0.04 2.79 2.56 3hdfB1 ASN 113 HD21 -0.17 -0.03 0.07 -0.04 7.03 6.86 3hdfB1 ASN 113 HD22 -0.15 0.34 0.15 -0.04 7.74 8.03 3hdfB1 PHE 114 H 0.29 0.21 0.20 -0.55 8.34 8.48 3hdfB1 PHE 114 HA -0.01 0.11 0.41 -0.75 4.62 4.37 3hdfB1 PHE 114 HB2 0.01 0.03 0.12 -0.04 3.15 3.26 3hdfB1 PHE 114 HB3 0.00 0.06 0.16 -0.04 3.06 3.25 3hdfB1 PHE 114 HD2 0.02 -0.01 -0.00 -0.04 7.28 7.25 3hdfB1 PHE 114 HE2 0.09 0.03 -0.03 -0.04 7.38 7.43 3hdfB1 PHE 114 HZ 0.18 0.03 -0.03 -0.04 7.32 7.46 3hdfB1 ARG 115 H -0.57 0.09 -0.33 -0.55 8.46 7.10 3hdfB1 ARG 115 HA -0.56 0.06 0.37 -0.75 4.34 3.45 3hdfB1 ARG 115 HB2 -0.35 0.04 -0.01 -0.04 1.90 1.54 3hdfB1 ARG 115 HB3 -0.25 0.03 -0.03 -0.04 1.80 1.52 3hdfB1 ARG 115 HG2 -0.57 0.03 0.00 -0.04 1.67 1.09 3hdfB1 ARG 115 HG3 -1.02 -0.08 0.02 -0.04 1.67 0.54 3hdfB1 ARG 115 HD2 -0.89 0.02 0.01 -0.04 3.22 2.31 3hdfB1 ARG 115 HD3 -0.60 0.02 0.02 -0.04 3.22 2.62 3hdfB1 THR 116 H -0.08 0.32 -0.33 -0.55 8.28 7.64 3hdfB1 THR 116 HA 0.16 0.03 0.51 -0.75 4.39 4.33 3hdfB1 THR 116 HB -0.01 0.24 0.06 -0.04 4.32 4.57 3hdfB1 THR 116 HG23 0.05 -0.03 -0.12 -0.04 1.22 1.08 3hdfB1 SER 117 H -0.03 0.35 -0.12 -0.55 8.46 8.13 3hdfB1 SER 117 HA -0.04 0.07 0.40 -0.75 4.49 4.16 3hdfB1 SER 117 HB2 0.06 0.05 0.14 -0.04 3.95 4.16 3hdfB1 SER 117 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 3hdfB1 THR 118 H -0.01 0.62 -0.13 -0.55 8.28 8.20 3hdfB1 THR 118 HA 0.04 0.04 0.41 -0.75 4.39 4.13 3hdfB1 THR 118 HB 0.06 -0.04 0.00 -0.04 4.32 4.29 3hdfB1 THR 118 HG23 0.19 0.04 0.01 -0.04 1.22 1.42 3hdfB1 LEU 119 H -0.06 0.44 -0.25 -0.55 8.37 7.96 3hdfB1 LEU 119 HA -0.07 -0.02 0.40 -0.75 4.35 3.90 3hdfB1 LEU 119 HB2 -0.22 0.07 0.14 -0.04 1.64 1.59 3hdfB1 LEU 119 HB3 -0.16 0.12 0.18 -0.04 1.64 1.73 3hdfB1 LEU 119 HG -0.19 -0.02 -0.19 -0.04 1.64 1.19 3hdfB1 LEU 119 HD13 -0.17 -0.02 0.04 -0.04 0.93 0.73 3hdfB1 LEU 119 HD23 -0.83 -0.01 -0.05 -0.04 0.89 -0.04 3hdfB1 LEU 120 H -0.03 0.62 -0.14 -0.55 8.37 8.28 3hdfB1 LEU 120 HA -0.02 -0.03 0.37 -0.75 4.35 3.92 3hdfB1 LEU 120 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 3hdfB1 LEU 120 HB3 0.05 0.08 0.00 -0.04 1.64 1.73 3hdfB1 LEU 120 HG 0.01 0.18 0.06 -0.04 1.64 1.84 3hdfB1 LEU 120 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.86 3hdfB1 LEU 120 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.74 3hdfB1 ARG 121 H 0.01 0.52 -0.15 -0.55 8.46 8.28 3hdfB1 ARG 121 HA 0.03 0.06 0.50 -0.75 4.34 4.17 3hdfB1 ARG 121 HB2 0.03 0.09 0.18 -0.04 1.90 2.15 3hdfB1 ARG 121 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.71 3hdfB1 ARG 121 HG2 0.04 -0.02 0.06 -0.04 1.67 1.71 3hdfB1 ARG 121 HG3 0.03 0.15 0.08 -0.04 1.67 1.90 3hdfB1 ARG 121 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 3hdfB1 ARG 121 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 3hdfB1 LYS 122 H -0.00 0.54 -0.19 -0.55 8.42 8.21 3hdfB1 LYS 122 HA 0.01 0.00 0.45 -0.75 4.32 4.03 3hdfB1 LYS 122 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 3hdfB1 LYS 122 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 3hdfB1 LYS 122 HG2 0.02 -0.08 0.00 -0.04 1.46 1.36 3hdfB1 LYS 122 HG3 0.01 0.24 0.07 -0.04 1.46 1.74 3hdfB1 LYS 122 HD2 0.00 0.02 -0.20 -0.04 1.69 1.47 3hdfB1 LYS 122 HD3 0.02 -0.21 -0.41 -0.04 1.68 1.03 3hdfB1 LYS 122 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.86 3hdfB1 LYS 122 HE3 0.04 0.03 -0.08 -0.04 2.99 2.94 3hdfB1 ILE 123 H -0.02 0.54 -0.13 -0.55 8.25 8.09 3hdfB1 ILE 123 HA -0.02 -0.03 0.35 -0.75 4.18 3.73 3hdfB1 ILE 123 HB -0.03 0.13 0.14 -0.04 1.89 2.10 3hdfB1 ILE 123 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 3hdfB1 ILE 123 HG13 -0.04 0.01 0.00 -0.04 1.21 1.14 3hdfB1 ILE 123 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.66 3hdfB1 ILE 123 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 3hdfB1 ASN 124 H -0.00 0.63 -0.12 -0.55 8.53 8.49 3hdfB1 ASN 124 HA -0.01 -0.04 0.44 -0.75 4.76 4.39 3hdfB1 ASN 124 HB2 0.02 0.14 0.18 -0.04 2.88 3.17 3hdfB1 ASN 124 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 3hdfB1 ASN 124 HD21 0.06 0.56 0.18 -0.04 7.03 7.79 3hdfB1 ASN 124 HD22 0.05 -0.07 0.02 -0.04 7.74 7.69 3hdfB1 GLN 125 H 0.00 0.34 -0.40 -0.55 8.47 7.87 3hdfB1 GLN 125 HA 0.00 0.11 0.65 -0.75 4.36 4.37 3hdfB1 GLN 125 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 3hdfB1 GLN 125 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 3hdfB1 GLN 125 HG2 0.01 0.18 0.04 -0.04 2.40 2.59 3hdfB1 GLN 125 HG3 0.01 -0.08 0.00 -0.04 2.39 2.28 3hdfB1 GLN 125 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3hdfB1 GLN 125 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 3hdfB1 GLY 126 H -0.01 0.38 -0.49 -0.55 8.43 7.76 3hdfB1 GLY 126 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 3hdfB1 GLY 126 HA3 -0.01 0.07 0.53 -0.51 4.01 4.09 3hdfB1 ASP 127 H 0.00 0.56 -0.16 -0.55 8.40 8.25 3hdfB1 ASP 127 HA 0.01 0.10 0.64 -0.75 4.63 4.63 3hdfB1 ASP 127 HB2 0.01 0.11 0.04 -0.04 2.71 2.83 3hdfB1 ASP 127 HB3 0.01 0.03 0.22 -0.04 2.70 2.92 3hdfB1 ILE 128 H 0.02 0.49 0.06 -0.55 8.25 8.28 3hdfB1 ILE 128 HA 0.02 0.06 0.24 -0.75 4.18 3.75 3hdfB1 ILE 128 HB 0.07 0.03 0.00 -0.04 1.89 1.95 3hdfB1 ILE 128 HG12 0.03 0.19 0.02 -0.04 1.49 1.69 3hdfB1 ILE 128 HG13 0.07 0.12 -0.02 -0.04 1.21 1.35 3hdfB1 ILE 128 HG23 0.11 -0.04 -0.24 -0.04 0.93 0.72 3hdfB1 ILE 128 HD13 -0.00 -0.04 -0.24 -0.04 0.88 0.56 3hdfB1 LYS 129 H 0.03 0.16 -0.06 -0.55 8.42 7.99 3hdfB1 LYS 129 HA 0.02 0.10 0.44 -0.75 4.32 4.13 3hdfB1 LYS 129 HB2 0.02 0.09 0.12 -0.04 1.87 2.06 3hdfB1 LYS 129 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 3hdfB1 LYS 129 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 3hdfB1 LYS 129 HG3 0.01 0.05 0.01 -0.04 1.46 1.50 3hdfB1 LYS 129 HD2 0.01 -0.01 -0.20 -0.04 1.69 1.46 3hdfB1 LYS 129 HD3 0.01 -0.07 -0.18 -0.04 1.68 1.40 3hdfB1 LYS 129 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 3hdfB1 LYS 129 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 3hdfB1 GLY 130 H 0.02 0.13 -0.28 -0.55 8.43 7.74 3hdfB1 GLY 130 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 3hdfB1 GLY 130 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 3hdfB1 ALA 131 H 0.01 0.46 -0.22 -0.55 8.40 8.10 3hdfB1 ALA 131 HA -0.02 0.03 0.43 -0.75 4.34 4.03 3hdfB1 ALA 131 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 3hdfB1 CYS 132 H 0.01 0.74 -0.17 -0.55 8.50 8.54 3hdfB1 CYS 132 HA 0.01 -0.04 0.42 -0.75 4.58 4.22 3hdfB1 CYS 132 HB2 0.02 0.08 0.04 -0.04 2.97 3.07 3hdfB1 CYS 132 HB3 0.02 0.11 0.16 -0.04 2.97 3.22 3hdfB1 ASP 133 H 0.02 0.65 -0.12 -0.55 8.40 8.40 3hdfB1 ASP 133 HA 0.02 -0.01 0.41 -0.75 4.63 4.29 3hdfB1 ASP 133 HB2 0.03 0.10 0.17 -0.04 2.71 2.96 3hdfB1 ASP 133 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 3hdfB1 GLN 134 H 0.05 0.53 -0.25 -0.55 8.47 8.25 3hdfB1 GLN 134 HA 0.15 0.01 0.46 -0.75 4.36 4.22 3hdfB1 GLN 134 HB2 0.07 0.03 0.10 -0.04 2.15 2.31 3hdfB1 GLN 134 HB3 0.03 0.13 0.17 -0.04 2.02 2.32 3hdfB1 GLN 134 HG2 0.18 -0.02 -0.22 -0.04 2.40 2.29 3hdfB1 GLN 134 HG3 0.19 -0.04 0.02 -0.04 2.39 2.51 3hdfB1 GLN 134 HE21 -0.09 0.41 0.16 -0.04 6.97 7.40 3hdfB1 GLN 134 HE22 -0.04 -0.07 -0.03 -0.04 7.69 7.51 3hdfB1 LEU 135 H 0.05 0.56 -0.06 -0.55 8.37 8.37 3hdfB1 LEU 135 HA 0.19 0.00 0.33 -0.75 4.35 4.12 3hdfB1 LEU 135 HB2 0.03 0.12 0.17 -0.04 1.64 1.92 3hdfB1 LEU 135 HB3 0.05 -0.10 0.02 -0.04 1.64 1.58 3hdfB1 LEU 135 HG -0.07 0.17 0.09 -0.04 1.64 1.79 3hdfB1 LEU 135 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 3hdfB1 LEU 135 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 3hdfB1 ARG 136 H 0.06 0.62 -0.22 -0.55 8.46 8.38 3hdfB1 ARG 136 HA 0.05 -0.05 0.32 -0.75 4.34 3.91 3hdfB1 ARG 136 HB2 0.02 0.13 0.14 -0.04 1.90 2.15 3hdfB1 ARG 136 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 3hdfB1 ARG 136 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 3hdfB1 ARG 136 HG3 0.02 0.12 0.03 -0.04 1.67 1.80 3hdfB1 ARG 136 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 3hdfB1 ARG 136 HD3 0.00 0.01 -0.14 -0.04 3.22 3.06 3hdfB1 ARG 137 H 0.07 0.51 -0.16 -0.55 8.46 8.32 3hdfB1 ARG 137 HA -0.04 0.00 0.45 -0.75 4.34 4.00 3hdfB1 ARG 137 HB2 -0.01 0.17 0.15 -0.04 1.90 2.18 3hdfB1 ARG 137 HB3 -0.24 -0.06 0.02 -0.04 1.80 1.48 3hdfB1 ARG 137 HG2 -0.05 -0.07 0.06 -0.04 1.67 1.56 3hdfB1 ARG 137 HG3 0.01 0.34 0.14 -0.04 1.67 2.13 3hdfB1 ARG 137 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 3hdfB1 ARG 137 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.09 3hdfB1 TRP 138 H 0.30 0.38 -0.24 -0.55 7.97 7.86 3hdfB1 TRP 138 HA 0.05 0.07 0.59 -0.75 4.62 4.58 3hdfB1 TRP 138 HB2 0.08 0.07 0.11 -0.04 3.23 3.45 3hdfB1 TRP 138 HB3 0.06 -0.00 0.03 -0.04 3.23 3.27 3hdfB1 TRP 138 HD1 0.06 0.26 0.02 -0.04 7.22 7.52 3hdfB1 TRP 138 HE1 0.04 -0.04 -0.02 -0.04 10.20 10.14 3hdfB1 TRP 138 HE3 0.05 0.05 0.05 -0.04 7.59 7.69 3hdfB1 TRP 138 HZ2 0.10 -0.03 -0.01 -0.04 7.44 7.45 3hdfB1 TRP 138 HZ3 0.04 0.02 0.01 -0.04 7.13 7.16 3hdfB1 TRP 138 HH2 0.07 -0.02 0.00 -0.04 7.19 7.21 3hdfB1 THR 139 H 0.15 0.51 -0.04 -0.55 8.28 8.36 3hdfB1 THR 139 HA -0.00 0.03 0.57 -0.75 4.39 4.24 3hdfB1 THR 139 HB 0.05 0.11 0.11 -0.04 4.32 4.55 3hdfB1 THR 139 HG23 -0.03 -0.04 -0.08 -0.04 1.22 1.02 3hdfB1 TYR 140 H 0.14 0.47 -0.22 -0.55 8.29 8.14 3hdfB1 TYR 140 HA -0.03 -0.01 0.36 -0.75 4.56 4.12 3hdfB1 TYR 140 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.07 3hdfB1 TYR 140 HB3 -0.09 0.21 0.14 -0.04 2.98 3.21 3hdfB1 TYR 140 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.03 3hdfB1 TYR 140 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 3hdfB1 ALA 141 H -0.01 0.23 -0.35 -0.55 8.40 7.72 3hdfB1 ALA 141 HA -0.21 -0.02 0.40 -0.75 4.34 3.75 3hdfB1 ALA 141 HB3 -0.10 0.02 0.10 -0.04 1.41 1.38 3hdfB1 GLY 142 H -0.04 0.35 -0.60 -0.55 8.43 7.59 3hdfB1 GLY 142 HA2 -0.04 0.03 0.30 -0.51 4.01 3.80 3hdfB1 GLY 142 HA3 -0.06 -0.07 0.40 -0.51 4.01 3.76 3hdfB1 GLY 143 H -0.00 0.03 0.11 -0.55 8.43 8.02 3hdfB1 GLY 143 HA2 0.04 -0.05 0.44 -0.51 4.01 3.92 3hdfB1 GLY 143 HA3 0.08 0.25 0.86 -0.51 4.01 4.68 3hdfB1 LYS 144 H 0.04 0.13 0.16 -0.55 8.42 8.19 3hdfB1 LYS 144 HA 0.05 0.18 0.58 -0.75 4.32 4.38 3hdfB1 GLN 145 H 0.10 0.07 -0.21 -0.55 8.47 7.89 3hdfB1 GLN 145 HA 0.09 0.13 0.74 -0.75 4.36 4.57 3hdfB1 GLN 145 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 3hdfB1 GLN 145 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 3hdfB1 GLN 145 HG2 -0.01 0.04 -0.23 -0.04 2.40 2.15 3hdfB1 GLN 145 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 3hdfB1 GLN 145 HE21 -0.07 -0.02 -0.00 -0.04 6.97 6.84 3hdfB1 GLN 145 HE22 -0.08 0.01 -0.03 -0.04 7.69 7.55 3hdfB1 TRP 146 H 0.17 0.28 0.06 -0.55 7.97 7.93 3hdfB1 TRP 146 HA -0.02 0.06 0.45 -0.75 4.62 4.36 3hdfB1 TRP 146 HB2 0.01 0.15 -0.25 -0.04 3.23 3.10 3hdfB1 TRP 146 HB3 0.03 -0.05 -0.04 -0.04 3.23 3.13 3hdfB1 TRP 146 HD1 0.05 0.06 -0.25 -0.04 7.22 7.04 3hdfB1 TRP 146 HE1 0.06 0.02 -0.34 -0.04 10.20 9.90 3hdfB1 TRP 146 HE3 -0.04 0.19 0.07 -0.04 7.59 7.77 3hdfB1 TRP 146 HZ2 0.09 -0.08 -0.18 -0.04 7.44 7.22 3hdfB1 TRP 146 HZ3 -0.19 0.03 -0.04 -0.04 7.13 6.89 3hdfB1 TRP 146 HH2 -0.23 -0.03 0.01 -0.04 7.19 6.89 3hdfB1 LYS 147 H -0.53 0.18 0.09 -0.55 8.42 7.62 3hdfB1 LYS 147 HA 0.08 0.17 0.67 -0.75 4.32 4.49 3hdfB1 LYS 147 HB2 -0.11 0.05 -0.03 -0.04 1.87 1.73 3hdfB1 LYS 147 HB3 0.14 0.00 -0.19 -0.04 1.79 1.70 3hdfB1 LYS 147 HG2 -0.11 -0.11 -0.17 -0.04 1.46 1.04 3hdfB1 LYS 147 HG3 -0.13 0.08 -0.09 -0.04 1.46 1.28 3hdfB1 LYS 147 HD2 0.05 -0.07 -0.18 -0.04 1.69 1.44 3hdfB1 LYS 147 HD3 0.06 0.07 -0.12 -0.04 1.68 1.65 3hdfB1 LYS 147 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 3hdfB1 LYS 147 HE3 0.01 -0.06 -0.09 -0.04 2.99 2.81 3hdfB1 GLY 148 H 0.20 0.12 0.17 -0.55 8.43 8.37 3hdfB1 GLY 148 HA2 -0.24 -0.02 0.33 -0.51 4.01 3.57 3hdfB1 GLY 148 HA3 -0.02 0.17 0.89 -0.51 4.01 4.53 3hdfB1 LEU 149 H -0.10 0.10 0.15 -0.55 8.37 7.97 3hdfB1 LEU 149 HA -0.00 0.22 0.67 -0.75 4.35 4.49 3hdfB1 LEU 149 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.59 3hdfB1 LEU 149 HB3 -0.00 0.03 0.09 -0.04 1.64 1.71 3hdfB1 LEU 149 HG -0.40 -0.09 -0.10 -0.04 1.64 1.02 3hdfB1 LEU 149 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.84 3hdfB1 LEU 149 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 3hdfB1 MET 150 H 0.11 0.05 -0.07 -0.55 8.47 8.01 3hdfB1 MET 150 HA 0.10 0.14 0.87 -0.75 4.52 4.88 3hdfB1 MET 150 HB2 0.24 0.01 -0.01 -0.04 2.15 2.35 3hdfB1 MET 150 HB3 0.16 0.01 -0.05 -0.04 2.03 2.11 3hdfB1 MET 150 HG2 0.08 0.05 -0.11 -0.04 2.63 2.61 3hdfB1 MET 150 HG3 0.09 -0.08 -0.08 -0.04 2.56 2.44 3hdfB1 MET 150 HE3 0.08 0.00 -0.18 -0.04 2.10 1.97 3hdfB1 THR 151 H 0.09 0.08 0.08 -0.55 8.28 7.98 3hdfB1 THR 151 HA 0.13 0.31 0.63 -0.75 4.39 4.70 3hdfB1 THR 151 HB -0.05 0.01 0.12 -0.04 4.32 4.36 3hdfB1 THR 151 HG23 0.05 0.06 -0.03 -0.04 1.22 1.27 3hdfB1 ARG 152 H -0.54 0.28 0.09 -0.55 8.46 7.73 3hdfB1 ARG 152 HA -0.91 0.12 0.41 -0.75 4.34 3.20 3hdfB1 ARG 152 HB2 -0.66 0.05 0.13 -0.04 1.90 1.38 3hdfB1 ARG 152 HB3 -0.38 0.02 -0.05 -0.04 1.80 1.35 3hdfB1 ARG 152 HG2 -2.32 0.02 0.01 -0.04 1.67 -0.66 3hdfB1 ARG 152 HG3 -0.61 0.17 -0.02 -0.04 1.67 1.18 3hdfB1 ARG 152 HD2 -0.22 0.01 -0.10 -0.04 3.22 2.86 3hdfB1 ARG 152 HD3 -0.42 -0.14 0.01 -0.04 3.22 2.63 3hdfB1 ARG 153 H -0.15 0.13 -0.16 -0.55 8.46 7.72 3hdfB1 ARG 153 HA -0.07 0.14 0.43 -0.75 4.34 4.09 3hdfB1 ARG 153 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.85 3hdfB1 ARG 153 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.68 3hdfB1 ARG 153 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 3hdfB1 ARG 153 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.58 3hdfB1 ARG 153 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 3hdfB1 ARG 153 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3hdfB1 GLU 154 H -0.03 0.06 -0.34 -0.55 8.60 7.75 3hdfB1 GLU 154 HA 0.01 0.08 0.48 -0.75 4.29 4.11 3hdfB1 GLU 154 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 3hdfB1 GLU 154 HB3 0.05 0.05 -0.02 -0.04 1.99 2.02 3hdfB1 GLU 154 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3hdfB1 GLU 154 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 3hdfB1 ILE 155 H 0.04 0.51 -0.23 -0.55 8.25 8.02 3hdfB1 ILE 155 HA 0.10 0.03 0.49 -0.75 4.18 4.04 3hdfB1 ILE 155 HB 0.13 0.14 0.09 -0.04 1.89 2.21 3hdfB1 ILE 155 HG12 0.25 -0.02 0.05 -0.04 1.49 1.74 3hdfB1 ILE 155 HG13 0.21 -0.06 -0.07 -0.04 1.21 1.25 3hdfB1 ILE 155 HG23 0.23 -0.02 -0.19 -0.04 0.93 0.91 3hdfB1 ILE 155 HD13 0.66 -0.00 -0.22 -0.04 0.88 1.27 3hdfB1 GLU 156 H -0.00 0.53 -0.15 -0.55 8.60 8.43 3hdfB1 GLU 156 HA 0.02 0.04 0.38 -0.75 4.29 3.98 3hdfB1 GLU 156 HB2 -0.01 0.10 0.07 -0.04 2.09 2.22 3hdfB1 GLU 156 HB3 -0.01 0.08 0.14 -0.04 1.99 2.15 3hdfB1 GLU 156 HG2 0.01 -0.08 -0.15 -0.04 2.34 2.08 3hdfB1 GLU 156 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.23 3hdfB1 ARG 157 H 0.00 0.54 -0.28 -0.55 8.46 8.16 3hdfB1 ARG 157 HA -0.02 0.00 0.34 -0.75 4.34 3.91 3hdfB1 ARG 157 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 3hdfB1 ARG 157 HB3 -0.00 0.00 0.15 -0.04 1.80 1.90 3hdfB1 ARG 157 HG2 -0.04 0.00 -0.24 -0.04 1.67 1.34 3hdfB1 ARG 157 HG3 -0.05 0.00 0.01 -0.04 1.67 1.59 3hdfB1 ARG 157 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.13 3hdfB1 ARG 157 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 3hdfB1 GLU 158 H 0.04 0.45 -0.30 -0.55 8.60 8.23 3hdfB1 GLU 158 HA 0.05 0.03 0.30 -0.75 4.29 3.91 3hdfB1 GLU 158 HB2 0.07 0.10 0.09 -0.04 2.09 2.32 3hdfB1 GLU 158 HB3 0.12 -0.08 -0.13 -0.04 1.99 1.86 3hdfB1 GLU 158 HG2 0.05 0.23 0.06 -0.04 2.34 2.64 3hdfB1 GLU 158 HG3 0.07 0.02 -0.03 -0.04 2.34 2.36 3hdfB1 ILE 159 H 0.05 0.34 -0.31 -0.55 8.25 7.79 3hdfB1 ILE 159 HA 0.16 0.13 0.79 -0.75 4.18 4.50 3hdfB1 ILE 159 HB 0.02 0.08 0.10 -0.04 1.89 2.05 3hdfB1 ILE 159 HG12 -0.06 -0.00 -0.07 -0.04 1.49 1.31 3hdfB1 ILE 159 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 3hdfB1 ILE 159 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 3hdfB1 ILE 159 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 3hdfB1 CYS 160 H 0.03 0.69 0.11 -0.55 8.50 8.78 3hdfB1 CYS 160 HA 0.03 0.05 0.29 -0.75 4.58 4.20 3hdfB1 CYS 160 HB2 -0.00 0.02 0.07 -0.04 2.97 3.01 3hdfB1 CYS 160 HB3 -0.00 -0.03 -0.01 -0.04 2.97 2.88 3hdfB1 LEU 161 H -0.04 0.61 -0.16 -0.55 8.37 8.22 3hdfB1 LEU 161 HA -0.12 0.04 0.34 -0.75 4.35 3.86 3hdfB1 LEU 161 HB2 -0.25 0.14 0.06 -0.04 1.64 1.54 3hdfB1 LEU 161 HB3 -0.38 -0.03 0.02 -0.04 1.64 1.21 3hdfB1 LEU 161 HG -0.10 -0.00 0.06 -0.04 1.64 1.56 3hdfB1 LEU 161 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 3hdfB1 LEU 161 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 3hdfB1 TRP 162 H 0.11 0.30 -0.64 -0.55 7.97 7.19 3hdfB1 TRP 162 HA -0.01 0.10 0.64 -0.75 4.62 4.60 3hdfB1 TRP 162 HB2 -0.02 0.20 0.08 -0.04 3.23 3.45 3hdfB1 TRP 162 HB3 -0.01 -0.04 0.17 -0.04 3.23 3.31 3hdfB1 TRP 162 HD1 -0.02 0.44 0.14 -0.04 7.22 7.73 3hdfB1 TRP 162 HE1 -0.01 -0.14 0.02 -0.04 10.20 10.02 3hdfB1 TRP 162 HE3 -0.01 0.04 0.09 -0.04 7.59 7.67 3hdfB1 TRP 162 HZ2 -0.01 -0.08 0.02 -0.04 7.44 7.33 3hdfB1 TRP 162 HZ3 -0.01 0.01 0.02 -0.04 7.13 7.12 3hdfB1 TRP 162 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 3hdfB1 GLY 163 H 0.06 0.46 -0.61 -0.55 8.43 7.79 3hdfB1 GLY 163 HA2 0.10 0.08 0.48 -0.51 4.01 4.16 3hdfB1 GLY 163 HA3 0.06 0.03 0.09 -0.51 4.01 3.67