============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 5 0.840 29.656 14.865 -47.256 -99.200 -91.000 TYR 36 0.840 51.228 19.009 -35.695 -99.200 -91.000 PHE 47 1.000 45.812 9.483 -37.322 -99.200 -91.000 TYR 53 0.840 29.260 7.458 -36.417 -99.200 -91.000 HIS 87 0.900 43.723 -6.892 -43.856 -99.200 -91.000 TYR 89 0.840 49.801 -3.986 -46.566 -99.200 -91.000 PHE 99 1.000 45.399 -2.497 -55.659 -99.200 -91.000 TYR 115 0.840 44.856 4.568 -52.592 -99.200 -91.000 TRP 123 1.040 47.515 7.868 -61.738 -99.200 -91.000 TRP6 123 1.020 45.152 7.856 -61.781 -99.200 -91.000 HIS 139 0.900 50.597 18.316 -57.083 -99.200 -91.000 TYR 148 0.840 32.903 12.309 -54.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hycD1 LEU 8 HA 0.01 0.00 0.11 -0.75 4.35 3.72 3hycD1 LEU 8 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 3hycD1 LEU 8 HB3 0.02 0.13 0.13 -0.04 1.64 1.88 3hycD1 LEU 8 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 3hycD1 LEU 8 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 3hycD1 LEU 8 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3hycD1 ALA 9 H 0.01 0.23 0.07 -0.55 8.40 8.17 3hycD1 ALA 9 HA 0.03 0.01 0.60 -0.75 4.34 4.23 3hycD1 ALA 9 HB3 0.01 -0.00 0.04 -0.04 1.41 1.43 3hycD1 THR 10 H 0.05 0.28 0.02 -0.55 8.28 8.08 3hycD1 THR 10 HA 0.04 0.22 0.72 -0.75 4.39 4.61 3hycD1 THR 10 HB 0.13 -0.08 0.09 -0.04 4.32 4.43 3hycD1 THR 10 HG23 0.03 0.05 -0.22 -0.04 1.22 1.04 3hycD1 CYS 11 H 0.01 0.21 0.09 -0.55 8.50 8.26 3hycD1 CYS 11 HA -0.07 0.13 0.43 -0.75 4.58 4.32 3hycD1 CYS 11 HB2 -0.20 0.02 0.13 -0.04 2.97 2.88 3hycD1 CYS 11 HB3 -0.09 0.04 0.08 -0.04 2.97 2.95 3hycD1 TYR 12 H 0.16 0.04 -0.51 -0.55 8.29 7.44 3hycD1 TYR 12 HA 0.04 0.18 0.82 -0.75 4.56 4.84 3hycD1 TYR 12 HB2 0.10 0.08 -0.03 -0.04 3.06 3.16 3hycD1 TYR 12 HB3 0.08 -0.05 0.13 -0.04 2.98 3.09 3hycD1 TYR 12 HD2 0.05 0.02 -0.03 -0.04 7.15 7.15 3hycD1 TYR 12 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 3hycD1 GLY 13 H 0.09 0.40 -0.19 -0.55 8.43 8.19 3hycD1 GLY 13 HA2 0.06 0.01 0.33 -0.51 4.01 3.90 3hycD1 GLY 13 HA3 0.09 0.20 0.84 -0.51 4.01 4.63 3hycD1 PRO 14 HA 0.05 0.27 0.51 -0.51 4.44 4.76 3hycD1 PRO 14 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 3hycD1 PRO 14 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 3hycD1 PRO 14 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 3hycD1 PRO 14 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 3hycD1 PRO 14 HD2 0.05 0.12 0.19 -0.04 3.68 4.01 3hycD1 PRO 14 HD3 0.05 0.07 0.23 -0.04 3.65 3.96 3hycD1 VAL 15 H 0.04 0.70 0.34 -0.55 8.24 8.77 3hycD1 VAL 15 HA 0.12 0.12 0.69 -0.75 4.13 4.31 3hycD1 VAL 15 HB -0.03 -0.09 0.07 -0.04 2.12 2.04 3hycD1 VAL 15 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 3hycD1 VAL 15 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 3hycD1 SER 16 H 0.07 0.13 0.14 -0.55 8.46 8.26 3hycD1 SER 16 HA 0.03 0.13 0.51 -0.75 4.49 4.41 3hycD1 SER 16 HB2 0.03 -0.03 0.17 -0.04 3.95 4.09 3hycD1 SER 16 HB3 0.05 0.13 0.16 -0.04 3.93 4.22 3hycD1 ALA 17 H 0.02 0.17 0.21 -0.55 8.40 8.26 3hycD1 ALA 17 HA 0.01 0.17 0.46 -0.75 4.34 4.22 3hycD1 ALA 17 HB3 0.01 0.02 0.13 -0.04 1.41 1.54 3hycD1 ASP 18 H 0.02 0.04 -0.16 -0.55 8.40 7.75 3hycD1 ASP 18 HA 0.01 0.12 0.47 -0.75 4.63 4.48 3hycD1 ASP 18 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3hycD1 ASP 18 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 3hycD1 VAL 19 H 0.03 0.03 -0.17 -0.55 8.24 7.57 3hycD1 VAL 19 HA 0.02 0.08 0.42 -0.75 4.13 3.90 3hycD1 VAL 19 HB 0.01 0.00 0.11 -0.04 2.12 2.20 3hycD1 VAL 19 HG13 -0.16 0.01 -0.16 -0.04 0.97 0.61 3hycD1 VAL 19 HG23 0.11 -0.01 0.02 -0.04 0.95 1.03 3hycD1 MET 20 H -0.01 0.43 -0.31 -0.55 8.47 8.03 3hycD1 MET 20 HA -0.04 0.04 0.39 -0.75 4.52 4.15 3hycD1 MET 20 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 3hycD1 MET 20 HB3 -0.01 0.09 0.08 -0.04 2.03 2.15 3hycD1 MET 20 HG2 -0.01 0.02 -0.03 -0.04 2.63 2.57 3hycD1 MET 20 HG3 -0.01 0.03 -0.06 -0.04 2.56 2.48 3hycD1 MET 20 HE3 -0.01 0.00 -0.15 -0.04 2.10 1.90 3hycD1 ALA 21 H -0.00 0.37 -0.14 -0.55 8.40 8.08 3hycD1 ALA 21 HA -0.00 0.07 0.47 -0.75 4.34 4.12 3hycD1 ALA 21 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3hycD1 LYS 22 H 0.00 0.50 -0.08 -0.55 8.42 8.28 3hycD1 LYS 22 HA 0.01 0.05 0.43 -0.75 4.32 4.05 3hycD1 LYS 22 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 3hycD1 LYS 22 HB3 0.02 -0.00 -0.10 -0.04 1.79 1.66 3hycD1 LYS 22 HG2 0.02 0.05 0.10 -0.04 1.46 1.59 3hycD1 LYS 22 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 3hycD1 LYS 22 HD2 0.04 -0.14 -0.05 -0.04 1.69 1.49 3hycD1 LYS 22 HD3 0.04 0.03 0.17 -0.04 1.68 1.89 3hycD1 LYS 22 HE2 0.03 -0.09 0.00 -0.04 2.99 2.89 3hycD1 LYS 22 HE3 0.05 -0.09 0.03 -0.04 2.99 2.94 3hycD1 ALA 23 H -0.02 0.45 -0.23 -0.55 8.40 8.05 3hycD1 ALA 23 HA -0.01 -0.05 0.31 -0.75 4.34 3.83 3hycD1 ALA 23 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 3hycD1 GLU 24 H -0.01 0.36 -0.32 -0.55 8.60 8.09 3hycD1 GLU 24 HA -0.01 0.04 0.22 -0.75 4.29 3.79 3hycD1 GLU 24 HB2 -0.00 0.04 0.20 -0.04 2.09 2.29 3hycD1 GLU 24 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 3hycD1 GLU 24 HG2 -0.00 0.21 0.14 -0.04 2.34 2.64 3hycD1 GLU 24 HG3 -0.00 -0.10 0.09 -0.04 2.34 2.28 3hycD1 ASN 25 H 0.00 0.35 -0.56 -0.55 8.53 7.78 3hycD1 ASN 25 HA 0.00 0.09 0.51 -0.75 4.76 4.61 3hycD1 ASN 25 HB2 0.01 0.21 0.12 -0.04 2.88 3.18 3hycD1 ASN 25 HB3 0.01 -0.09 0.03 -0.04 2.79 2.70 3hycD1 ASN 25 HD21 0.00 -0.11 -0.04 -0.04 7.03 6.84 3hycD1 ASN 25 HD22 0.00 0.20 -0.03 -0.04 7.74 7.87 3hycD1 ILE 26 H 0.00 0.40 -0.25 -0.55 8.25 7.85 3hycD1 ILE 26 HA 0.01 0.05 0.20 -0.75 4.18 3.68 3hycD1 ILE 26 HB 0.00 0.08 0.06 -0.04 1.89 1.99 3hycD1 ILE 26 HG12 0.00 0.16 0.05 -0.04 1.49 1.67 3hycD1 ILE 26 HG13 0.01 -0.17 -0.11 -0.04 1.21 0.91 3hycD1 ILE 26 HG23 0.01 -0.05 -0.26 -0.04 0.93 0.59 3hycD1 ILE 26 HD13 0.02 -0.05 -0.50 -0.04 0.88 0.31 3hycD1 ARG 27 H 0.00 0.67 0.49 -0.55 8.46 9.07 3hycD1 ARG 27 HA -0.01 0.28 0.98 -0.75 4.34 4.84 3hycD1 ARG 27 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 3hycD1 ARG 27 HB3 -0.01 -0.04 0.21 -0.04 1.80 1.91 3hycD1 ARG 27 HG2 -0.00 0.19 -0.15 -0.04 1.67 1.66 3hycD1 ARG 27 HG3 -0.01 -0.11 0.08 -0.04 1.67 1.60 3hycD1 ARG 27 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 3hycD1 ARG 27 HD3 -0.01 -0.08 0.09 -0.04 3.22 3.19 3hycD1 LEU 28 H 0.01 0.30 0.27 -0.55 8.37 8.40 3hycD1 LEU 28 HA -0.01 0.25 0.74 -0.75 4.35 4.58 3hycD1 LEU 28 HB2 -0.03 0.08 -0.13 -0.04 1.64 1.52 3hycD1 LEU 28 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 3hycD1 LEU 28 HG 0.02 -0.06 -0.47 -0.04 1.64 1.09 3hycD1 LEU 28 HD13 -0.04 0.02 -0.33 -0.04 0.93 0.54 3hycD1 LEU 28 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.60 3hycD1 LEU 29 H 0.00 0.86 0.20 -0.55 8.37 8.89 3hycD1 LEU 29 HA 0.02 0.12 0.91 -0.75 4.35 4.65 3hycD1 LEU 29 HB2 0.00 0.04 -0.05 -0.04 1.64 1.59 3hycD1 LEU 29 HB3 -0.00 0.11 0.12 -0.04 1.64 1.83 3hycD1 LEU 29 HG -0.02 -0.07 -0.33 -0.04 1.64 1.17 3hycD1 LEU 29 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.71 3hycD1 LEU 29 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 3hycD1 ILE 30 H 0.00 0.85 0.34 -0.55 8.25 8.90 3hycD1 ILE 30 HA -0.04 0.20 1.02 -0.75 4.18 4.60 3hycD1 ILE 30 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 3hycD1 ILE 30 HG12 0.07 -0.02 -0.21 -0.04 1.49 1.29 3hycD1 ILE 30 HG13 0.10 0.10 -0.25 -0.04 1.21 1.12 3hycD1 ILE 30 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 3hycD1 ILE 30 HD13 0.31 -0.01 -0.14 -0.04 0.88 1.00 3hycD1 LEU 31 H -0.13 0.64 0.40 -0.55 8.37 8.73 3hycD1 LEU 31 HA -0.29 0.10 1.11 -0.75 4.35 4.52 3hycD1 LEU 31 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.62 3hycD1 LEU 31 HB3 -0.05 0.02 0.06 -0.04 1.64 1.63 3hycD1 LEU 31 HG -0.06 0.07 -0.34 -0.04 1.64 1.27 3hycD1 LEU 31 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3hycD1 LEU 31 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 3hycD1 ASP 32 H -0.19 0.48 0.32 -0.55 8.40 8.47 3hycD1 ASP 32 HA 0.01 0.34 0.87 -0.75 4.63 5.10 3hycD1 ASP 32 HB2 0.10 0.07 0.24 -0.04 2.71 3.08 3hycD1 ASP 32 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 3hycD1 VAL 33 H 0.06 0.11 0.13 -0.55 8.24 7.99 3hycD1 VAL 33 HA 0.12 0.21 0.80 -0.75 4.13 4.51 3hycD1 VAL 33 HB 0.09 -0.12 0.17 -0.04 2.12 2.22 3hycD1 VAL 33 HG13 0.24 0.00 -0.15 -0.04 0.97 1.02 3hycD1 VAL 33 HG23 0.12 0.05 -0.09 -0.04 0.95 0.98 3hycD1 ASP 34 H 0.05 0.11 0.12 -0.55 8.40 8.14 3hycD1 ASP 34 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 3hycD1 ASP 34 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 3hycD1 ASP 34 HB3 -0.00 0.12 -0.05 -0.04 2.70 2.73 3hycD1 GLY 35 H 0.00 -0.04 0.04 -0.55 8.43 7.89 3hycD1 GLY 35 HA2 0.01 0.08 0.08 -0.51 4.01 3.67 3hycD1 GLY 35 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 3hycD1 VAL 36 H 0.04 0.14 -0.11 -0.55 8.24 7.75 3hycD1 VAL 36 HA 0.03 0.12 0.88 -0.75 4.13 4.41 3hycD1 VAL 36 HB 0.04 0.10 -0.22 -0.04 2.12 2.00 3hycD1 VAL 36 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 3hycD1 VAL 36 HG23 0.05 0.03 -0.43 -0.04 0.95 0.56 3hycD1 LEU 37 H 0.07 0.63 0.31 -0.55 8.37 8.84 3hycD1 LEU 37 HA 0.11 0.01 0.81 -0.75 4.35 4.52 3hycD1 LEU 37 HB2 0.21 -0.01 0.22 -0.04 1.64 2.02 3hycD1 LEU 37 HB3 0.41 -0.04 0.12 -0.04 1.64 2.09 3hycD1 LEU 37 HG 0.07 0.07 0.06 -0.04 1.64 1.80 3hycD1 LEU 37 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 3hycD1 LEU 37 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 3hycD1 SER 38 H 0.03 0.02 0.08 -0.55 8.46 8.04 3hycD1 SER 38 HA -0.02 0.43 0.80 -0.75 4.49 4.94 3hycD1 SER 38 HB2 -0.11 0.08 0.23 -0.04 3.95 4.12 3hycD1 SER 38 HB3 -0.18 0.07 -0.07 -0.04 3.93 3.70 3hycD1 ASP 39 H -0.02 0.23 0.10 -0.55 8.40 8.17 3hycD1 ASP 39 HA 0.00 0.32 0.67 -0.75 4.63 4.87 3hycD1 ASP 39 HB2 -0.00 0.07 0.15 -0.04 2.71 2.89 3hycD1 ASP 39 HB3 0.01 0.10 0.02 -0.04 2.70 2.78 3hycD1 GLY 40 H -0.03 -0.12 -0.34 -0.55 8.43 7.38 3hycD1 GLY 40 HA2 -0.02 -0.13 0.13 -0.51 4.01 3.48 3hycD1 GLY 40 HA3 -0.02 0.25 0.41 -0.51 4.01 4.14 3hycD1 LEU 41 H -0.09 -0.05 -0.25 -0.55 8.37 7.43 3hycD1 LEU 41 HA -0.17 0.20 0.73 -0.75 4.35 4.36 3hycD1 LEU 41 HB2 -0.24 -0.11 0.03 -0.04 1.64 1.28 3hycD1 LEU 41 HB3 -0.59 0.07 -0.10 -0.04 1.64 0.98 3hycD1 LEU 41 HG -0.10 0.02 -0.13 -0.04 1.64 1.39 3hycD1 LEU 41 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.73 3hycD1 LEU 41 HD23 -0.13 0.03 -0.06 -0.04 0.89 0.69 3hycD1 ILE 42 H -0.19 0.28 0.17 -0.55 8.25 7.96 3hycD1 ILE 42 HA -0.08 0.13 0.87 -0.75 4.18 4.34 3hycD1 ILE 42 HB -0.07 0.03 0.13 -0.04 1.89 1.94 3hycD1 ILE 42 HG12 -0.06 0.05 -0.15 -0.04 1.49 1.30 3hycD1 ILE 42 HG13 -0.03 0.01 -0.04 -0.04 1.21 1.12 3hycD1 ILE 42 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 3hycD1 ILE 42 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 3hycD1 TYR 43 H 0.11 0.52 0.24 -0.55 8.29 8.61 3hycD1 TYR 43 HA -0.01 0.15 0.79 -0.75 4.56 4.73 3hycD1 TYR 43 HB2 -0.02 -0.10 0.21 -0.04 3.06 3.11 3hycD1 TYR 43 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 3hycD1 TYR 43 HD2 -0.03 0.12 -0.15 -0.04 7.15 7.05 3hycD1 TYR 43 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 3hycD1 MET 44 H 0.08 0.25 0.18 -0.55 8.47 8.44 3hycD1 MET 44 HA 0.05 0.36 1.03 -0.75 4.52 5.20 3hycD1 MET 44 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 3hycD1 MET 44 HB3 0.02 0.05 -0.03 -0.04 2.03 2.04 3hycD1 MET 44 HG2 0.02 0.07 -0.07 -0.04 2.63 2.61 3hycD1 MET 44 HG3 0.01 -0.11 -0.66 -0.04 2.56 1.77 3hycD1 MET 44 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3hycD1 GLY 45 H 0.03 0.53 0.23 -0.55 8.43 8.68 3hycD1 GLY 45 HA2 0.03 0.23 0.86 -0.51 4.01 4.61 3hycD1 GLY 45 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 3hycD1 ASN 46 H 0.01 0.20 0.18 -0.55 8.53 8.38 3hycD1 ASN 46 HA 0.01 0.16 0.46 -0.75 4.76 4.63 3hycD1 ASN 46 HB2 0.01 -0.01 0.13 -0.04 2.88 2.96 3hycD1 ASN 46 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 3hycD1 ASN 46 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3hycD1 ASN 46 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 3hycD1 ASN 47 H 0.01 -0.04 -0.32 -0.55 8.53 7.63 3hycD1 ASN 47 HA 0.01 0.29 0.85 -0.75 4.76 5.15 3hycD1 ASN 47 HB2 0.01 -0.08 0.03 -0.04 2.88 2.80 3hycD1 ASN 47 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 3hycD1 ASN 47 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3hycD1 ASN 47 HD22 0.01 0.04 0.08 -0.04 7.74 7.82 3hycD1 GLY 48 H 0.01 0.47 -0.20 -0.55 8.43 8.17 3hycD1 GLY 48 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 3hycD1 GLY 48 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 3hycD1 GLU 49 H 0.02 -0.12 -0.20 -0.55 8.60 7.74 3hycD1 GLU 49 HA 0.02 0.13 0.50 -0.75 4.29 4.18 3hycD1 GLU 49 HB2 0.02 -0.11 -0.04 -0.04 2.09 1.92 3hycD1 GLU 49 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 3hycD1 GLU 49 HG2 0.01 0.07 -0.04 -0.04 2.34 2.34 3hycD1 GLU 49 HG3 0.01 0.11 -0.09 -0.04 2.34 2.33 3hycD1 GLU 50 H 0.03 0.22 0.21 -0.55 8.60 8.50 3hycD1 GLU 50 HA 0.05 0.43 0.91 -0.75 4.29 4.94 3hycD1 GLU 50 HB2 0.03 0.09 -0.04 -0.04 2.09 2.13 3hycD1 GLU 50 HB3 0.04 -0.12 0.10 -0.04 1.99 1.97 3hycD1 GLU 50 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.21 3hycD1 GLU 50 HG3 0.04 0.12 0.08 -0.04 2.34 2.53 3hycD1 LEU 51 H 0.12 0.50 0.22 -0.55 8.37 8.67 3hycD1 LEU 51 HA 0.03 0.18 0.90 -0.75 4.35 4.70 3hycD1 LEU 51 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.52 3hycD1 LEU 51 HB3 -0.15 0.05 -0.05 -0.04 1.64 1.45 3hycD1 LEU 51 HG -0.02 -0.06 -0.34 -0.04 1.64 1.17 3hycD1 LEU 51 HD13 -0.18 0.01 -0.09 -0.04 0.93 0.62 3hycD1 LEU 51 HD23 -0.03 0.05 0.03 -0.04 0.89 0.89 3hycD1 LYS 52 H 0.00 0.30 0.16 -0.55 8.42 8.32 3hycD1 LYS 52 HA 0.06 0.19 0.68 -0.75 4.32 4.49 3hycD1 LYS 52 HB2 -0.05 -0.02 -0.12 -0.04 1.87 1.63 3hycD1 LYS 52 HB3 -0.32 0.00 -0.09 -0.04 1.79 1.34 3hycD1 LYS 52 HG2 -0.40 0.01 -0.03 -0.04 1.46 0.99 3hycD1 LYS 52 HG3 -0.12 0.12 0.08 -0.04 1.46 1.49 3hycD1 LYS 52 HD2 -0.52 0.03 -0.19 -0.04 1.69 0.98 3hycD1 LYS 52 HD3 -0.15 -0.11 -0.15 -0.04 1.68 1.23 3hycD1 LYS 52 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 3hycD1 LYS 52 HE3 0.09 -0.05 -0.12 -0.04 2.99 2.88 3hycD1 ALA 53 H -0.11 0.16 0.12 -0.55 8.40 8.02 3hycD1 ALA 53 HA -0.09 0.20 0.99 -0.75 4.34 4.68 3hycD1 ALA 53 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3hycD1 PHE 54 H 0.08 0.18 0.14 -0.55 8.34 8.19 3hycD1 PHE 54 HA 0.04 0.36 0.96 -0.75 4.62 5.22 3hycD1 PHE 54 HB2 0.03 0.03 -0.01 -0.04 3.15 3.15 3hycD1 PHE 54 HB3 0.03 0.00 0.10 -0.04 3.06 3.15 3hycD1 PHE 54 HD2 0.02 0.05 -0.05 -0.04 7.28 7.26 3hycD1 PHE 54 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 3hycD1 PHE 54 HZ 0.03 -0.08 -0.16 -0.04 7.32 7.07 3hycD1 ASN 55 H 0.20 0.19 0.21 -0.55 8.53 8.58 3hycD1 ASN 55 HA 0.09 0.22 0.82 -0.75 4.76 5.13 3hycD1 ASN 55 HB2 0.08 0.20 -0.05 -0.04 2.88 3.07 3hycD1 ASN 55 HB3 0.09 -0.18 0.10 -0.04 2.79 2.77 3hycD1 ASN 55 HD21 0.05 0.12 -0.13 -0.04 7.03 7.02 3hycD1 ASN 55 HD22 0.05 0.38 -0.04 -0.04 7.74 8.09 3hycD1 VAL 56 H 0.07 0.26 0.16 -0.55 8.24 8.18 3hycD1 VAL 56 HA 0.07 0.14 0.46 -0.75 4.13 4.05 3hycD1 VAL 56 HB 0.05 0.08 0.07 -0.04 2.12 2.27 3hycD1 VAL 56 HG13 0.05 0.03 0.02 -0.04 0.97 1.04 3hycD1 VAL 56 HG23 0.03 0.02 0.00 -0.04 0.95 0.97 3hycD1 ARG 57 H 0.06 0.12 -0.05 -0.55 8.46 8.04 3hycD1 ARG 57 HA 0.09 0.17 0.51 -0.75 4.34 4.36 3hycD1 ARG 57 HB2 0.07 -0.04 0.02 -0.04 1.90 1.90 3hycD1 ARG 57 HB3 0.08 0.08 0.02 -0.04 1.80 1.93 3hycD1 ARG 57 HG2 0.01 0.02 -0.00 -0.04 1.67 1.66 3hycD1 ARG 57 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 3hycD1 ARG 57 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 3hycD1 ARG 57 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 3hycD1 ASP 58 H 0.08 0.04 -0.39 -0.55 8.40 7.59 3hycD1 ASP 58 HA 0.08 -0.04 0.50 -0.75 4.63 4.42 3hycD1 ASP 58 HB2 0.09 0.28 0.16 -0.04 2.71 3.19 3hycD1 ASP 58 HB3 0.07 0.09 -0.03 -0.04 2.70 2.79 3hycD1 GLY 59 H 0.07 0.25 -0.29 -0.55 8.43 7.91 3hycD1 GLY 59 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 3hycD1 GLY 59 HA3 0.04 0.10 0.30 -0.51 4.01 3.95 3hycD1 TYR 60 H 0.18 0.39 -0.03 -0.55 8.29 8.29 3hycD1 TYR 60 HA 0.01 0.10 0.45 -0.75 4.56 4.36 3hycD1 TYR 60 HB2 0.02 -0.01 0.10 -0.04 3.06 3.12 3hycD1 TYR 60 HB3 0.02 0.01 0.11 -0.04 2.98 3.09 3hycD1 TYR 60 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 3hycD1 TYR 60 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 3hycD1 GLY 61 H 0.15 0.34 -0.35 -0.55 8.43 8.02 3hycD1 GLY 61 HA2 0.03 0.06 0.39 -0.51 4.01 3.98 3hycD1 GLY 61 HA3 0.07 -0.04 0.30 -0.51 4.01 3.82 3hycD1 ILE 62 H 0.00 0.52 -0.10 -0.55 8.25 8.12 3hycD1 ILE 62 HA -0.02 0.01 0.38 -0.75 4.18 3.79 3hycD1 ILE 62 HB -0.02 0.08 0.12 -0.04 1.89 2.03 3hycD1 ILE 62 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.40 3hycD1 ILE 62 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 3hycD1 ILE 62 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 3hycD1 ILE 62 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 3hycD1 ARG 63 H -0.07 0.49 -0.17 -0.55 8.46 8.15 3hycD1 ARG 63 HA -0.07 0.11 0.50 -0.75 4.34 4.13 3hycD1 ARG 63 HB2 -0.18 0.06 0.16 -0.04 1.90 1.91 3hycD1 ARG 63 HB3 -0.12 -0.03 0.03 -0.04 1.80 1.65 3hycD1 ARG 63 HG2 -0.03 0.08 0.04 -0.04 1.67 1.73 3hycD1 ARG 63 HG3 -0.02 -0.08 -0.00 -0.04 1.67 1.52 3hycD1 ARG 63 HD2 -0.04 0.17 0.07 -0.04 3.22 3.38 3hycD1 ARG 63 HD3 -0.03 0.00 0.04 -0.04 3.22 3.20 3hycD1 CYS 64 H -0.20 0.37 -0.33 -0.55 8.50 7.79 3hycD1 CYS 64 HA -0.15 0.04 0.50 -0.75 4.58 4.22 3hycD1 CYS 64 HB2 -0.14 0.17 0.18 -0.04 2.97 3.13 3hycD1 CYS 64 HB3 -0.10 -0.03 -0.05 -0.04 2.97 2.74 3hycD1 ALA 65 H -0.06 0.41 -0.01 -0.55 8.40 8.19 3hycD1 ALA 65 HA -0.03 0.04 0.36 -0.75 4.34 3.96 3hycD1 ALA 65 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 3hycD1 LEU 66 H -0.04 0.44 -0.18 -0.55 8.37 8.04 3hycD1 LEU 66 HA -0.01 0.19 0.36 -0.75 4.35 4.14 3hycD1 LEU 66 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 3hycD1 LEU 66 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 3hycD1 LEU 66 HG -0.02 0.03 0.08 -0.04 1.64 1.69 3hycD1 LEU 66 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3hycD1 LEU 66 HD23 0.01 0.00 0.11 -0.04 0.89 0.97 3hycD1 THR 67 H -0.05 0.38 -0.24 -0.55 8.28 7.82 3hycD1 THR 67 HA -0.02 0.05 0.63 -0.75 4.39 4.30 3hycD1 THR 67 HB -0.03 -0.07 0.18 -0.04 4.32 4.36 3hycD1 THR 67 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 3hycD1 SER 68 H -0.03 0.37 -0.57 -0.55 8.46 7.68 3hycD1 SER 68 HA -0.02 0.14 0.87 -0.75 4.49 4.73 3hycD1 SER 68 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 3hycD1 SER 68 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.94 3hycD1 ASP 69 H -0.01 0.20 -0.27 -0.55 8.40 7.77 3hycD1 ASP 69 HA -0.01 -0.01 0.26 -0.75 4.63 4.12 3hycD1 ASP 69 HB2 -0.01 -0.07 -0.16 -0.04 2.71 2.43 3hycD1 ASP 69 HB3 -0.01 0.18 0.01 -0.04 2.70 2.84 3hycD1 ILE 70 H -0.01 0.52 -0.21 -0.55 8.25 8.00 3hycD1 ILE 70 HA -0.01 0.24 0.90 -0.75 4.18 4.56 3hycD1 ILE 70 HB -0.01 -0.09 0.01 -0.04 1.89 1.76 3hycD1 ILE 70 HG12 -0.01 0.24 -0.07 -0.04 1.49 1.61 3hycD1 ILE 70 HG13 -0.01 0.15 -0.33 -0.04 1.21 0.98 3hycD1 ILE 70 HG23 -0.00 -0.04 -0.34 -0.04 0.93 0.50 3hycD1 ILE 70 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 3hycD1 GLU 71 H -0.01 0.64 0.18 -0.55 8.60 8.86 3hycD1 GLU 71 HA 0.01 0.08 0.64 -0.75 4.29 4.26 3hycD1 GLU 71 HB2 -0.03 0.22 0.22 -0.04 2.09 2.46 3hycD1 GLU 71 HB3 -0.04 -0.10 -0.04 -0.04 1.99 1.77 3hycD1 GLU 71 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 3hycD1 GLU 71 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.28 3hycD1 VAL 72 H 0.03 0.20 0.23 -0.55 8.24 8.15 3hycD1 VAL 72 HA 0.00 0.36 1.00 -0.75 4.13 4.74 3hycD1 VAL 72 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 3hycD1 VAL 72 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 3hycD1 VAL 72 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.79 3hycD1 ALA 73 H 0.01 0.58 0.39 -0.55 8.40 8.83 3hycD1 ALA 73 HA 0.10 0.22 0.93 -0.75 4.34 4.84 3hycD1 ALA 73 HB3 0.10 0.00 -0.08 -0.04 1.41 1.39 3hycD1 ILE 74 H 0.13 0.63 0.35 -0.55 8.25 8.81 3hycD1 ILE 74 HA 0.03 0.30 1.13 -0.75 4.18 4.89 3hycD1 ILE 74 HB 0.05 0.01 0.10 -0.04 1.89 2.01 3hycD1 ILE 74 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 3hycD1 ILE 74 HG13 0.01 0.04 -0.42 -0.04 1.21 0.80 3hycD1 ILE 74 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 3hycD1 ILE 74 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3hycD1 ILE 75 H 0.04 0.49 0.23 -0.55 8.25 8.46 3hycD1 ILE 75 HA 0.18 0.29 0.90 -0.75 4.18 4.80 3hycD1 ILE 75 HB 0.15 -0.04 0.03 -0.04 1.89 1.98 3hycD1 ILE 75 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 3hycD1 ILE 75 HG13 0.12 -0.08 -0.48 -0.04 1.21 0.74 3hycD1 ILE 75 HG23 0.07 0.00 -0.06 -0.04 0.93 0.90 3hycD1 ILE 75 HD13 0.12 0.02 -0.19 -0.04 0.88 0.79 3hycD1 THR 76 H 0.11 0.64 0.33 -0.55 8.28 8.82 3hycD1 THR 76 HA 0.08 0.09 0.86 -0.75 4.39 4.67 3hycD1 THR 76 HB 0.08 -0.04 -0.08 -0.04 4.32 4.24 3hycD1 THR 76 HG23 0.08 0.07 -0.05 -0.04 1.22 1.28 3hycD1 GLY 77 H 0.06 0.04 0.20 -0.55 8.43 8.18 3hycD1 GLY 77 HA2 0.05 0.19 0.09 -0.51 4.01 3.83 3hycD1 GLY 77 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 3hycD1 ARG 78 H 0.05 -0.06 -0.04 -0.55 8.46 7.86 3hycD1 ARG 78 HA 0.03 0.25 0.72 -0.75 4.34 4.59 3hycD1 ARG 78 HB2 0.04 -0.10 0.03 -0.04 1.90 1.83 3hycD1 ARG 78 HB3 0.03 0.05 0.01 -0.04 1.80 1.86 3hycD1 ARG 78 HG2 0.02 0.12 -0.01 -0.04 1.67 1.76 3hycD1 ARG 78 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.53 3hycD1 ARG 78 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 3hycD1 ARG 78 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.07 3hycD1 LYS 79 H 0.03 0.30 0.14 -0.55 8.42 8.34 3hycD1 LYS 79 HA 0.04 0.08 0.76 -0.75 4.32 4.46 3hycD1 LYS 79 HB2 0.04 0.03 -0.16 -0.04 1.87 1.73 3hycD1 LYS 79 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 3hycD1 LYS 79 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.20 3hycD1 LYS 79 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.37 3hycD1 LYS 79 HD2 0.03 0.05 -0.15 -0.04 1.69 1.57 3hycD1 LYS 79 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 3hycD1 LYS 79 HE2 0.02 0.06 -0.05 -0.04 2.99 2.97 3hycD1 LYS 79 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 3hycD1 ALA 80 H 0.04 0.26 0.09 -0.55 8.40 8.25 3hycD1 ALA 80 HA 0.03 0.22 0.67 -0.75 4.34 4.50 3hycD1 ALA 80 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 3hycD1 LYS 81 H 0.03 0.28 0.14 -0.55 8.42 8.32 3hycD1 LYS 81 HA 0.02 0.11 0.49 -0.75 4.32 4.19 3hycD1 LYS 81 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 3hycD1 LYS 81 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 3hycD1 LYS 81 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 3hycD1 LYS 81 HG3 0.02 -0.01 -0.16 -0.04 1.46 1.26 3hycD1 LYS 81 HD2 0.01 -0.08 0.08 -0.04 1.69 1.66 3hycD1 LYS 81 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 3hycD1 LYS 81 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 3hycD1 LYS 81 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 3hycD1 LEU 82 H 0.05 0.07 -0.26 -0.55 8.37 7.69 3hycD1 LEU 82 HA 0.06 0.15 0.40 -0.75 4.35 4.21 3hycD1 LEU 82 HB2 0.12 0.08 0.05 -0.04 1.64 1.84 3hycD1 LEU 82 HB3 0.07 0.06 0.07 -0.04 1.64 1.80 3hycD1 LEU 82 HG 0.11 -0.15 -0.08 -0.04 1.64 1.47 3hycD1 LEU 82 HD13 0.24 0.02 -0.29 -0.04 0.93 0.86 3hycD1 LEU 82 HD23 0.06 0.02 -0.15 -0.04 0.89 0.77 3hycD1 VAL 83 H 0.10 0.18 -0.28 -0.55 8.24 7.68 3hycD1 VAL 83 HA 0.14 0.05 0.36 -0.75 4.13 3.93 3hycD1 VAL 83 HB 0.08 0.10 0.06 -0.04 2.12 2.32 3hycD1 VAL 83 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 3hycD1 VAL 83 HG23 0.21 -0.02 -0.07 -0.04 0.95 1.02 3hycD1 GLU 84 H 0.03 0.25 -0.16 -0.55 8.60 8.17 3hycD1 GLU 84 HA -0.02 0.07 0.42 -0.75 4.29 4.00 3hycD1 GLU 84 HB2 0.00 0.17 0.13 -0.04 2.09 2.35 3hycD1 GLU 84 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.98 3hycD1 GLU 84 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 3hycD1 GLU 84 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 3hycD1 ASP 85 H 0.01 0.37 -0.29 -0.55 8.40 7.95 3hycD1 ASP 85 HA -0.02 0.06 0.41 -0.75 4.63 4.33 3hycD1 ASP 85 HB2 0.03 0.14 0.21 -0.04 2.71 3.05 3hycD1 ASP 85 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 3hycD1 ARG 86 H -0.05 0.39 -0.11 -0.55 8.46 8.13 3hycD1 ARG 86 HA -0.15 0.03 0.39 -0.75 4.34 3.85 3hycD1 ARG 86 HB2 -0.41 -0.01 0.08 -0.04 1.90 1.52 3hycD1 ARG 86 HB3 -0.39 0.08 0.12 -0.04 1.80 1.57 3hycD1 ARG 86 HG2 -2.00 -0.09 -0.06 -0.04 1.67 -0.51 3hycD1 ARG 86 HG3 -0.53 0.03 -0.20 -0.04 1.67 0.93 3hycD1 ARG 86 HD2 -0.24 0.03 0.06 -0.04 3.22 3.03 3hycD1 ARG 86 HD3 -0.34 -0.01 -0.01 -0.04 3.22 2.82 3hycD1 CYS 87 H -0.10 0.51 -0.16 -0.55 8.50 8.19 3hycD1 CYS 87 HA -0.09 -0.05 0.39 -0.75 4.58 4.07 3hycD1 CYS 87 HB2 -0.05 0.12 0.12 -0.04 2.97 3.11 3hycD1 CYS 87 HB3 -0.05 0.23 -0.01 -0.04 2.97 3.10 3hycD1 ALA 88 H -0.05 0.41 -0.23 -0.55 8.40 7.99 3hycD1 ALA 88 HA -0.04 0.08 0.43 -0.75 4.34 4.06 3hycD1 ALA 88 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 3hycD1 THR 89 H -0.05 0.36 -0.21 -0.55 8.28 7.83 3hycD1 THR 89 HA -0.03 0.05 0.46 -0.75 4.39 4.12 3hycD1 THR 89 HB -0.06 0.10 0.18 -0.04 4.32 4.50 3hycD1 THR 89 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 3hycD1 LEU 90 H -0.07 0.36 -0.12 -0.55 8.37 7.99 3hycD1 LEU 90 HA -0.04 0.12 0.59 -0.75 4.35 4.27 3hycD1 LEU 90 HB2 -0.07 -0.03 0.03 -0.04 1.64 1.53 3hycD1 LEU 90 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 3hycD1 LEU 90 HG -0.11 0.15 0.00 -0.04 1.64 1.64 3hycD1 LEU 90 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 3hycD1 LEU 90 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3hycD1 GLY 91 H -0.04 0.26 -0.38 -0.55 8.43 7.72 3hycD1 GLY 91 HA2 -0.03 0.04 0.24 -0.51 4.01 3.74 3hycD1 GLY 91 HA3 -0.03 0.08 0.49 -0.51 4.01 4.04 3hycD1 ILE 92 H -0.04 0.32 -0.02 -0.55 8.25 7.95 3hycD1 ILE 92 HA 0.00 0.14 0.71 -0.75 4.18 4.28 3hycD1 ILE 92 HB -0.04 -0.10 0.11 -0.04 1.89 1.81 3hycD1 ILE 92 HG12 -0.00 0.08 -0.10 -0.04 1.49 1.43 3hycD1 ILE 92 HG13 -0.03 0.07 -0.19 -0.04 1.21 1.01 3hycD1 ILE 92 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 3hycD1 ILE 92 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.63 3hycD1 THR 93 H 0.02 0.22 0.19 -0.55 8.28 8.15 3hycD1 THR 93 HA -0.11 0.20 0.81 -0.75 4.39 4.53 3hycD1 THR 93 HB -0.20 -0.03 0.12 -0.04 4.32 4.17 3hycD1 THR 93 HG23 -0.05 0.06 -0.15 -0.04 1.22 1.03 3hycD1 HIS 94 H 0.06 0.15 0.00 -0.55 8.41 8.07 3hycD1 HIS 94 HA -0.10 0.19 0.94 -0.75 4.63 4.90 3hycD1 HIS 94 HB2 0.04 0.06 0.22 -0.04 3.26 3.54 3hycD1 HIS 94 HB3 0.12 -0.03 0.02 -0.04 3.20 3.27 3hycD1 HIS 94 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 3hycD1 HIS 94 HE1 0.00 0.04 -0.07 -0.04 7.75 7.68 3hycD1 LEU 95 H -0.24 0.31 0.06 -0.55 8.37 7.95 3hycD1 LEU 95 HA 0.05 0.17 1.00 -0.75 4.35 4.82 3hycD1 LEU 95 HB2 -0.03 0.04 -0.26 -0.04 1.64 1.35 3hycD1 LEU 95 HB3 -0.09 0.06 -0.05 -0.04 1.64 1.51 3hycD1 LEU 95 HG -0.03 -0.04 -0.38 -0.04 1.64 1.15 3hycD1 LEU 95 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 3hycD1 LEU 95 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3hycD1 TYR 96 H 0.22 0.72 0.28 -0.55 8.29 8.96 3hycD1 TYR 96 HA 0.03 0.17 0.97 -0.75 4.56 4.98 3hycD1 TYR 96 HB2 0.06 -0.06 0.28 -0.04 3.06 3.30 3hycD1 TYR 96 HB3 0.05 0.00 0.06 -0.04 2.98 3.05 3hycD1 TYR 96 HD2 0.05 0.08 -0.07 -0.04 7.15 7.17 3hycD1 TYR 96 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 3hycD1 GLN 97 H 0.07 0.20 0.11 -0.55 8.47 8.30 3hycD1 GLN 97 HA 0.09 0.19 0.96 -0.75 4.36 4.85 3hycD1 GLN 97 HB2 0.04 0.02 0.05 -0.04 2.15 2.21 3hycD1 GLN 97 HB3 0.05 0.05 0.29 -0.04 2.02 2.37 3hycD1 GLN 97 HG2 0.06 0.02 -0.10 -0.04 2.40 2.34 3hycD1 GLN 97 HG3 0.04 0.03 -0.21 -0.04 2.39 2.20 3hycD1 GLN 97 HE21 0.03 0.20 0.01 -0.04 6.97 7.17 3hycD1 GLN 97 HE22 0.02 0.11 -0.08 -0.04 7.69 7.70 3hycD1 GLY 98 H 0.06 0.48 -0.24 -0.55 8.43 8.18 3hycD1 GLY 98 HA2 0.04 0.16 0.13 -0.51 4.01 3.83 3hycD1 GLY 98 HA3 0.04 0.01 0.29 -0.51 4.01 3.85 3hycD1 GLN 99 H 0.07 0.46 -0.27 -0.55 8.47 8.19 3hycD1 GLN 99 HA 0.05 0.12 0.72 -0.75 4.36 4.49 3hycD1 GLN 99 HB2 0.11 0.13 -0.24 -0.04 2.15 2.10 3hycD1 GLN 99 HB3 0.09 -0.02 -0.07 -0.04 2.02 1.97 3hycD1 GLN 99 HG2 0.02 -0.08 -0.13 -0.04 2.40 2.17 3hycD1 GLN 99 HG3 0.03 -0.10 -0.56 -0.04 2.39 1.72 3hycD1 GLN 99 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 3hycD1 GLN 99 HE22 0.03 -0.27 0.04 -0.04 7.69 7.44 3hycD1 SER 100 H 0.03 0.20 0.11 -0.55 8.46 8.25 3hycD1 SER 100 HA 0.03 0.18 0.94 -0.75 4.49 4.89 3hycD1 SER 100 HB2 0.02 0.07 0.06 -0.04 3.95 4.05 3hycD1 SER 100 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 3hycD1 ASN 101 H 0.02 0.12 0.04 -0.55 8.53 8.16 3hycD1 ASN 101 HA -0.01 0.21 0.90 -0.75 4.76 5.11 3hycD1 ASN 101 HB2 0.00 0.07 0.12 -0.04 2.88 3.04 3hycD1 ASN 101 HB3 0.01 0.01 0.21 -0.04 2.79 2.97 3hycD1 ASN 101 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 3hycD1 ASN 101 HD22 -0.00 0.04 0.02 -0.04 7.74 7.77 3hycD1 LYS 102 H -0.02 0.37 -0.15 -0.55 8.42 8.07 3hycD1 LYS 102 HA 0.00 0.07 0.17 -0.75 4.32 3.81 3hycD1 LYS 102 HB2 -0.05 0.07 -0.03 -0.04 1.87 1.81 3hycD1 LYS 102 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 3hycD1 LYS 102 HG2 0.05 0.06 -0.29 -0.04 1.46 1.23 3hycD1 LYS 102 HG3 0.02 0.11 -0.15 -0.04 1.46 1.40 3hycD1 LYS 102 HD2 0.10 0.02 -0.12 -0.04 1.69 1.65 3hycD1 LYS 102 HD3 0.16 0.01 -0.15 -0.04 1.68 1.67 3hycD1 LYS 102 HE2 0.08 0.05 -0.24 -0.04 2.99 2.85 3hycD1 LYS 102 HE3 0.07 -0.01 -0.08 -0.04 2.99 2.92 3hycD1 LEU 103 H -0.04 0.11 -0.29 -0.55 8.37 7.60 3hycD1 LEU 103 HA 0.02 0.13 0.39 -0.75 4.35 4.13 3hycD1 LEU 103 HB2 -0.03 -0.03 -0.04 -0.04 1.64 1.50 3hycD1 LEU 103 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 3hycD1 LEU 103 HG -0.13 -0.13 -0.12 -0.04 1.64 1.22 3hycD1 LEU 103 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 3hycD1 LEU 103 HD23 -0.17 0.09 -0.14 -0.04 0.89 0.62 3hycD1 ILE 104 H -0.01 0.26 -0.41 -0.55 8.25 7.54 3hycD1 ILE 104 HA -0.00 0.13 0.46 -0.75 4.18 4.01 3hycD1 ILE 104 HB -0.00 0.15 0.14 -0.04 1.89 2.13 3hycD1 ILE 104 HG12 0.00 0.05 0.00 -0.04 1.49 1.51 3hycD1 ILE 104 HG13 -0.00 -0.09 -0.05 -0.04 1.21 1.03 3hycD1 ILE 104 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3hycD1 ILE 104 HD13 0.01 0.00 0.03 -0.04 0.88 0.89 3hycD1 ALA 105 H -0.08 0.16 -0.09 -0.55 8.40 7.84 3hycD1 ALA 105 HA -0.43 0.09 0.42 -0.75 4.34 3.67 3hycD1 ALA 105 HB3 -0.63 0.03 0.02 -0.04 1.41 0.79 3hycD1 PHE 106 H 0.04 0.37 -0.36 -0.55 8.34 7.85 3hycD1 PHE 106 HA -0.11 0.04 0.33 -0.75 4.62 4.12 3hycD1 PHE 106 HB2 -0.07 0.01 0.01 -0.04 3.15 3.05 3hycD1 PHE 106 HB3 -0.09 0.04 0.08 -0.04 3.06 3.04 3hycD1 PHE 106 HD2 -0.04 -0.02 -0.10 -0.04 7.28 7.08 3hycD1 PHE 106 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 3hycD1 PHE 106 HZ -0.05 0.05 -0.12 -0.04 7.32 7.16 3hycD1 SER 107 H 0.01 0.46 -0.22 -0.55 8.46 8.17 3hycD1 SER 107 HA -0.23 0.05 0.44 -0.75 4.49 4.00 3hycD1 SER 107 HB2 -0.03 0.11 0.20 -0.04 3.95 4.19 3hycD1 SER 107 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.80 3hycD1 ASP 108 H -0.09 0.42 -0.20 -0.55 8.40 7.98 3hycD1 ASP 108 HA -0.02 0.00 0.31 -0.75 4.63 4.17 3hycD1 ASP 108 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 3hycD1 ASP 108 HB3 -0.02 0.11 0.08 -0.04 2.70 2.83 3hycD1 LEU 109 H -0.15 0.43 -0.34 -0.55 8.37 7.75 3hycD1 LEU 109 HA -0.01 0.00 0.40 -0.75 4.35 3.99 3hycD1 LEU 109 HB2 -0.16 0.13 0.10 -0.04 1.64 1.67 3hycD1 LEU 109 HB3 -0.13 0.02 -0.13 -0.04 1.64 1.35 3hycD1 LEU 109 HG 0.17 -0.01 -0.07 -0.04 1.64 1.69 3hycD1 LEU 109 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 3hycD1 LEU 109 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 3hycD1 LEU 110 H -0.31 0.46 -0.09 -0.55 8.37 7.88 3hycD1 LEU 110 HA -0.18 0.02 0.43 -0.75 4.35 3.86 3hycD1 LEU 110 HB2 -0.25 0.02 0.11 -0.04 1.64 1.49 3hycD1 LEU 110 HB3 -0.19 0.11 0.06 -0.04 1.64 1.57 3hycD1 LEU 110 HG -0.89 0.20 0.05 -0.04 1.64 0.96 3hycD1 LEU 110 HD13 -0.40 -0.03 -0.03 -0.04 0.93 0.43 3hycD1 LEU 110 HD23 -0.34 0.01 -0.18 -0.04 0.89 0.34 3hycD1 GLU 111 H -0.11 0.48 -0.15 -0.55 8.60 8.28 3hycD1 GLU 111 HA -0.05 0.02 0.44 -0.75 4.29 3.94 3hycD1 GLU 111 HB2 -0.02 0.12 0.11 -0.04 2.09 2.26 3hycD1 GLU 111 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 3hycD1 GLU 111 HG2 -0.07 0.44 0.03 -0.04 2.34 2.70 3hycD1 GLU 111 HG3 -0.03 -0.10 -0.06 -0.04 2.34 2.11 3hycD1 LYS 112 H -0.03 0.41 -0.15 -0.55 8.42 8.09 3hycD1 LYS 112 HA 0.01 0.02 0.26 -0.75 4.32 3.86 3hycD1 LYS 112 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 3hycD1 LYS 112 HB3 0.08 -0.03 -0.00 -0.04 1.79 1.79 3hycD1 LYS 112 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 3hycD1 LYS 112 HG3 0.04 0.12 0.08 -0.04 1.46 1.67 3hycD1 LYS 112 HD2 0.16 -0.03 -0.07 -0.04 1.69 1.71 3hycD1 LYS 112 HD3 0.13 -0.01 -0.02 -0.04 1.68 1.75 3hycD1 LYS 112 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 3hycD1 LYS 112 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 3hycD1 LEU 113 H -0.07 0.55 -0.04 -0.55 8.37 8.26 3hycD1 LEU 113 HA -0.03 0.13 0.68 -0.75 4.35 4.38 3hycD1 LEU 113 HB2 -0.10 0.03 0.01 -0.04 1.64 1.54 3hycD1 LEU 113 HB3 -0.07 0.01 0.07 -0.04 1.64 1.60 3hycD1 LEU 113 HG -0.22 -0.04 -0.04 -0.04 1.64 1.30 3hycD1 LEU 113 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 3hycD1 LEU 113 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 3hycD1 ALA 114 H -0.05 0.23 -0.51 -0.55 8.40 7.53 3hycD1 ALA 114 HA -0.04 0.09 0.30 -0.75 4.34 3.94 3hycD1 ALA 114 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3hycD1 ILE 115 H -0.07 0.27 -0.00 -0.55 8.25 7.90 3hycD1 ILE 115 HA -0.04 0.17 0.87 -0.75 4.18 4.43 3hycD1 ILE 115 HB -0.05 0.13 -0.24 -0.04 1.89 1.69 3hycD1 ILE 115 HG12 -0.03 0.13 -0.24 -0.04 1.49 1.31 3hycD1 ILE 115 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.18 3hycD1 ILE 115 HG23 -0.09 -0.03 -0.17 -0.04 0.93 0.60 3hycD1 ILE 115 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.71 3hycD1 ALA 116 H -0.02 0.16 0.14 -0.55 8.40 8.13 3hycD1 ALA 116 HA -0.03 0.17 0.60 -0.75 4.34 4.33 3hycD1 ALA 116 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3hycD1 PRO 117 HA 0.12 0.06 0.36 -0.51 4.44 4.46 3hycD1 PRO 117 HB2 0.07 0.31 -0.02 -0.04 2.28 2.60 3hycD1 PRO 117 HB3 0.18 -0.01 0.04 -0.04 2.02 2.18 3hycD1 PRO 117 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 3hycD1 PRO 117 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 3hycD1 PRO 117 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 3hycD1 PRO 117 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 3hycD1 GLU 118 H 0.02 0.09 -0.22 -0.55 8.60 7.94 3hycD1 GLU 118 HA 0.02 0.11 0.50 -0.75 4.29 4.16 3hycD1 GLU 118 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3hycD1 GLU 118 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 3hycD1 GLU 118 HG2 0.01 0.05 -0.14 -0.04 2.34 2.21 3hycD1 GLU 118 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 3hycD1 ASN 119 H 0.02 0.31 -0.40 -0.55 8.53 7.91 3hycD1 ASN 119 HA 0.01 0.27 0.60 -0.75 4.76 4.89 3hycD1 ASN 119 HB2 -0.00 0.03 0.12 -0.04 2.88 2.99 3hycD1 ASN 119 HB3 -0.00 -0.01 0.28 -0.04 2.79 3.02 3hycD1 ASN 119 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 3hycD1 ASN 119 HD22 0.00 0.50 0.16 -0.04 7.74 8.36 3hycD1 VAL 120 H 0.05 0.28 -0.39 -0.55 8.24 7.62 3hycD1 VAL 120 HA 0.05 0.23 1.08 -0.75 4.13 4.73 3hycD1 VAL 120 HB 0.16 0.07 0.14 -0.04 2.12 2.45 3hycD1 VAL 120 HG13 0.22 -0.01 -0.13 -0.04 0.97 1.01 3hycD1 VAL 120 HG23 0.03 0.03 -0.23 -0.04 0.95 0.74 3hycD1 ALA 121 H 0.06 0.65 0.41 -0.55 8.40 8.97 3hycD1 ALA 121 HA 0.08 0.27 1.00 -0.75 4.34 4.93 3hycD1 ALA 121 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 3hycD1 TYR 122 H 0.15 0.59 0.36 -0.55 8.29 8.83 3hycD1 TYR 122 HA 0.02 0.33 0.95 -0.75 4.56 5.12 3hycD1 TYR 122 HB2 -0.04 0.07 -0.26 -0.04 3.06 2.79 3hycD1 TYR 122 HB3 -0.04 -0.04 0.04 -0.04 2.98 2.91 3hycD1 TYR 122 HD2 -0.01 0.01 -0.42 -0.04 7.15 6.68 3hycD1 TYR 122 HE2 -0.00 -0.11 -0.18 -0.04 6.85 6.52 3hycD1 VAL 123 H -0.28 0.55 0.36 -0.55 8.24 8.32 3hycD1 VAL 123 HA 0.14 0.33 1.12 -0.75 4.13 4.97 3hycD1 VAL 123 HB -0.04 -0.09 0.17 -0.04 2.12 2.12 3hycD1 VAL 123 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.79 3hycD1 VAL 123 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 3hycD1 GLY 124 H 0.19 0.80 0.37 -0.55 8.43 9.25 3hycD1 GLY 124 HA2 0.19 0.07 0.91 -0.51 4.01 4.66 3hycD1 GLY 124 HA3 0.28 0.02 0.33 -0.51 4.01 4.14 3hycD1 ASP 125 H 0.11 -0.09 0.27 -0.55 8.40 8.14 3hycD1 ASP 125 HA 0.07 0.17 0.84 -0.75 4.63 4.95 3hycD1 ASP 125 HB2 0.04 0.09 0.15 -0.04 2.71 2.95 3hycD1 ASP 125 HB3 0.05 0.03 -0.35 -0.04 2.70 2.39 3hycD1 ASP 126 H 0.09 -0.02 0.30 -0.55 8.40 8.21 3hycD1 ASP 126 HA 0.05 0.23 0.92 -0.75 4.63 5.07 3hycD1 ASP 126 HB2 0.04 0.08 -0.05 -0.04 2.71 2.74 3hycD1 ASP 126 HB3 0.02 -0.09 0.09 -0.04 2.70 2.69 3hycD1 LEU 127 H -0.09 0.24 0.19 -0.55 8.37 8.16 3hycD1 LEU 127 HA 0.03 0.13 0.28 -0.75 4.35 4.03 3hycD1 LEU 127 HB2 -0.08 0.01 0.09 -0.04 1.64 1.62 3hycD1 LEU 127 HB3 -0.03 0.10 0.08 -0.04 1.64 1.75 3hycD1 LEU 127 HG -0.26 -0.11 0.10 -0.04 1.64 1.32 3hycD1 LEU 127 HD13 -0.22 0.03 0.02 -0.04 0.93 0.71 3hycD1 LEU 127 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.63 3hycD1 ILE 128 H 0.01 0.02 -0.30 -0.55 8.25 7.43 3hycD1 ILE 128 HA 0.02 0.16 0.55 -0.75 4.18 4.15 3hycD1 ILE 128 HB 0.01 -0.01 0.11 -0.04 1.89 1.97 3hycD1 ILE 128 HG12 0.02 -0.04 0.09 -0.04 1.49 1.52 3hycD1 ILE 128 HG13 0.01 -0.01 0.17 -0.04 1.21 1.34 3hycD1 ILE 128 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.84 3hycD1 ILE 128 HD13 0.01 0.06 0.11 -0.04 0.88 1.02 3hycD1 ASP 129 H 0.07 0.51 -0.14 -0.55 8.40 8.30 3hycD1 ASP 129 HA -0.03 0.08 0.48 -0.75 4.63 4.41 3hycD1 ASP 129 HB2 0.13 0.16 0.13 -0.04 2.71 3.08 3hycD1 ASP 129 HB3 0.17 0.06 0.05 -0.04 2.70 2.94 3hycD1 TRP 130 H 0.17 0.31 -0.40 -0.55 7.97 7.50 3hycD1 TRP 130 HA -0.16 0.04 0.23 -0.75 4.62 3.98 3hycD1 TRP 130 HB2 -0.07 -0.07 0.03 -0.04 3.23 3.09 3hycD1 TRP 130 HB3 -0.08 0.18 0.12 -0.04 3.23 3.42 3hycD1 TRP 130 HD1 -0.06 -0.00 -0.10 -0.04 7.22 7.01 3hycD1 TRP 130 HE1 -0.05 0.03 -0.07 -0.04 10.20 10.07 3hycD1 TRP 130 HE3 -0.08 -0.09 -0.14 -0.04 7.59 7.24 3hycD1 TRP 130 HZ2 -0.04 0.04 -0.04 -0.04 7.44 7.37 3hycD1 TRP 130 HZ3 -0.04 0.04 -0.34 -0.04 7.13 6.74 3hycD1 TRP 130 HH2 -0.03 0.20 -0.06 -0.04 7.19 7.25 3hycD1 PRO 131 HA -0.47 0.11 0.30 -0.51 4.44 3.88 3hycD1 PRO 131 HB2 -0.19 -0.07 -0.03 -0.04 2.28 1.94 3hycD1 PRO 131 HB3 -0.15 0.05 0.06 -0.04 2.02 1.94 3hycD1 PRO 131 HG2 -0.05 0.01 0.08 -0.04 2.03 2.04 3hycD1 PRO 131 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3hycD1 PRO 131 HD2 -0.06 0.28 -0.22 -0.04 3.68 3.64 3hycD1 PRO 131 HD3 0.10 0.22 0.13 -0.04 3.65 4.07 3hycD1 VAL 132 H -0.47 0.15 -0.53 -0.55 8.24 6.84 3hycD1 VAL 132 HA -0.71 0.14 0.57 -0.75 4.13 3.37 3hycD1 VAL 132 HB -0.82 0.08 -0.03 -0.04 2.12 1.31 3hycD1 VAL 132 HG13 -0.92 0.01 -0.19 -0.04 0.97 -0.17 3hycD1 VAL 132 HG23 -0.30 -0.02 -0.28 -0.04 0.95 0.32 3hycD1 MET 133 H -0.67 0.33 0.02 -0.55 8.47 7.60 3hycD1 MET 133 HA -0.38 0.03 0.39 -0.75 4.52 3.80 3hycD1 MET 133 HB2 -0.19 0.01 0.06 -0.04 2.15 1.99 3hycD1 MET 133 HB3 0.01 0.01 -0.10 -0.04 2.03 1.91 3hycD1 MET 133 HG2 0.05 0.02 -0.03 -0.04 2.63 2.63 3hycD1 MET 133 HG3 -0.64 0.02 -0.05 -0.04 2.56 1.85 3hycD1 MET 133 HE3 0.29 0.02 -0.29 -0.04 2.10 2.07 3hycD1 GLU 134 H -1.21 0.55 -0.30 -0.55 8.60 7.09 3hycD1 GLU 134 HA -1.05 0.06 0.33 -0.75 4.29 2.88 3hycD1 GLU 134 HB2 -2.17 -0.05 -0.03 -0.04 2.09 -0.20 3hycD1 GLU 134 HB3 -0.81 0.12 -0.05 -0.04 1.99 1.21 3hycD1 GLU 134 HG2 -0.28 0.04 -0.11 -0.04 2.34 1.95 3hycD1 GLU 134 HG3 -0.18 -0.01 0.01 -0.04 2.34 2.12 3hycD1 LYS 135 H -0.50 0.23 -0.62 -0.55 8.42 6.97 3hycD1 LYS 135 HA -0.16 0.14 0.60 -0.75 4.32 4.15 3hycD1 LYS 135 HB2 -0.38 0.06 0.05 -0.04 1.87 1.55 3hycD1 LYS 135 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.66 3hycD1 LYS 135 HG2 -0.19 0.01 -0.16 -0.04 1.46 1.08 3hycD1 LYS 135 HG3 -0.34 0.18 0.01 -0.04 1.46 1.27 3hycD1 LYS 135 HD2 -0.11 -0.06 -0.00 -0.04 1.69 1.47 3hycD1 LYS 135 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3hycD1 LYS 135 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.86 3hycD1 LYS 135 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.80 3hycD1 VAL 136 H -0.25 0.12 -0.11 -0.55 8.24 7.44 3hycD1 VAL 136 HA 0.05 0.14 0.43 -0.75 4.13 3.99 3hycD1 VAL 136 HB 0.06 0.29 -0.01 -0.04 2.12 2.42 3hycD1 VAL 136 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 3hycD1 VAL 136 HG23 -0.03 -0.05 -0.23 -0.04 0.95 0.60 3hycD1 GLY 137 H 0.04 0.43 0.35 -0.55 8.43 8.70 3hycD1 GLY 137 HA2 0.02 0.01 0.50 -0.51 4.01 4.02 3hycD1 GLY 137 HA3 0.02 0.20 0.43 -0.51 4.01 4.16 3hycD1 LEU 138 H 0.04 0.38 0.04 -0.55 8.37 8.29 3hycD1 LEU 138 HA 0.06 0.12 0.75 -0.75 4.35 4.52 3hycD1 LEU 138 HB2 0.03 0.10 -0.23 -0.04 1.64 1.50 3hycD1 LEU 138 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 3hycD1 LEU 138 HG 0.07 -0.08 -0.33 -0.04 1.64 1.27 3hycD1 LEU 138 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 3hycD1 LEU 138 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 3hycD1 SER 139 H 0.09 0.19 0.11 -0.55 8.46 8.30 3hycD1 SER 139 HA 0.12 0.13 0.91 -0.75 4.49 4.90 3hycD1 SER 139 HB2 0.20 -0.07 -0.02 -0.04 3.95 4.02 3hycD1 SER 139 HB3 0.05 0.38 0.05 -0.04 3.93 4.37 3hycD1 VAL 140 H 0.18 0.74 0.44 -0.55 8.24 9.05 3hycD1 VAL 140 HA 0.14 0.39 1.11 -0.75 4.13 5.02 3hycD1 VAL 140 HB 0.12 -0.10 0.10 -0.04 2.12 2.20 3hycD1 VAL 140 HG13 0.14 -0.01 -0.21 -0.04 0.97 0.85 3hycD1 VAL 140 HG23 0.15 0.02 -0.26 -0.04 0.95 0.81 3hycD1 ALA 141 H 0.04 0.61 0.31 -0.55 8.40 8.81 3hycD1 ALA 141 HA 0.08 0.14 0.90 -0.75 4.34 4.71 3hycD1 ALA 141 HB3 0.02 0.02 -0.05 -0.04 1.41 1.37 3hycD1 VAL 142 H 0.04 0.40 0.24 -0.55 8.24 8.37 3hycD1 VAL 142 HA -0.01 0.04 0.51 -0.75 4.13 3.91 3hycD1 VAL 142 HB 0.00 -0.09 0.11 -0.04 2.12 2.11 3hycD1 VAL 142 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 3hycD1 VAL 142 HG23 0.02 0.06 0.02 -0.04 0.95 1.01 3hycD1 ALA 143 H -0.03 0.27 0.01 -0.55 8.40 8.10 3hycD1 ALA 143 HA -0.06 0.23 0.23 -0.75 4.34 3.99 3hycD1 ALA 143 HB3 -0.03 -0.04 -0.44 -0.04 1.41 0.85 3hycD1 ASP 144 H -0.01 -0.13 -0.29 -0.55 8.40 7.42 3hycD1 ASP 144 HA -0.03 0.33 0.88 -0.75 4.63 5.06 3hycD1 ASP 144 HB2 -0.02 0.05 0.17 -0.04 2.71 2.88 3hycD1 ASP 144 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.64 3hycD1 ALA 145 H -0.01 0.53 -0.38 -0.55 8.40 8.00 3hycD1 ALA 145 HA 0.03 0.01 0.64 -0.75 4.34 4.26 3hycD1 ALA 145 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 3hycD1 HIS 146 H 0.12 0.56 0.32 -0.55 8.41 8.86 3hycD1 HIS 146 HA -0.02 0.16 0.50 -0.75 4.63 4.52 3hycD1 HIS 146 HB2 -0.01 0.06 0.31 -0.04 3.26 3.58 3hycD1 HIS 146 HB3 -0.02 -0.18 0.16 -0.04 3.20 3.11 3hycD1 HIS 146 HD2 -0.01 0.04 0.10 -0.04 6.97 7.05 3hycD1 HIS 146 HE1 -0.03 0.07 0.02 -0.04 7.75 7.77 3hycD1 PRO 147 HA -0.11 0.15 0.35 -0.51 4.44 4.33 3hycD1 PRO 147 HB2 -0.21 -0.02 0.05 -0.04 2.28 2.06 3hycD1 PRO 147 HB3 -0.13 0.08 0.11 -0.04 2.02 2.03 3hycD1 PRO 147 HG2 -0.30 0.02 0.11 -0.04 2.03 1.82 3hycD1 PRO 147 HG3 -0.19 0.11 0.13 -0.04 2.03 2.04 3hycD1 PRO 147 HD2 -1.35 0.01 0.24 -0.04 3.68 2.55 3hycD1 PRO 147 HD3 -0.33 0.23 0.26 -0.04 3.65 3.77 3hycD1 LEU 148 H 0.28 -0.00 -0.41 -0.55 8.37 7.69 3hycD1 LEU 148 HA -0.02 0.20 0.50 -0.75 4.35 4.27 3hycD1 LEU 148 HB2 0.23 -0.10 0.01 -0.04 1.64 1.75 3hycD1 LEU 148 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 3hycD1 LEU 148 HG 0.11 -0.04 -0.04 -0.04 1.64 1.63 3hycD1 LEU 148 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 3hycD1 LEU 148 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 3hycD1 LEU 149 H 0.07 0.40 -0.21 -0.55 8.37 8.09 3hycD1 LEU 149 HA -0.19 0.14 0.61 -0.75 4.35 4.16 3hycD1 LEU 149 HB2 0.01 -0.18 -0.18 -0.04 1.64 1.25 3hycD1 LEU 149 HB3 0.03 0.11 -0.13 -0.04 1.64 1.62 3hycD1 LEU 149 HG 0.03 0.09 -0.27 -0.04 1.64 1.46 3hycD1 LEU 149 HD13 0.09 0.00 -0.17 -0.04 0.93 0.81 3hycD1 LEU 149 HD23 0.10 -0.02 -0.35 -0.04 0.89 0.57 3hycD1 ILE 150 H -0.04 0.27 -0.28 -0.55 8.25 7.64 3hycD1 ILE 150 HA -0.04 -0.02 0.19 -0.75 4.18 3.56 3hycD1 ILE 150 HB -0.06 0.15 0.04 -0.04 1.89 1.98 3hycD1 ILE 150 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 3hycD1 ILE 150 HG13 -0.03 -0.05 -0.22 -0.04 1.21 0.87 3hycD1 ILE 150 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 3hycD1 ILE 150 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 3hycD1 PRO 151 HA -0.06 0.11 0.27 -0.51 4.44 4.25 3hycD1 PRO 151 HB2 -0.11 0.03 -0.11 -0.04 2.28 2.05 3hycD1 PRO 151 HB3 -0.07 0.00 0.05 -0.04 2.02 1.96 3hycD1 PRO 151 HG2 -0.09 0.01 0.00 -0.04 2.03 1.91 3hycD1 PRO 151 HG3 -0.07 0.02 0.02 -0.04 2.03 1.96 3hycD1 PRO 151 HD2 -0.13 0.20 -0.44 -0.04 3.68 3.27 3hycD1 PRO 151 HD3 -0.08 0.22 -0.02 -0.04 3.65 3.73 3hycD1 ARG 152 H -0.22 0.26 -0.62 -0.55 8.46 7.33 3hycD1 ARG 152 HA -0.22 0.09 0.37 -0.75 4.34 3.83 3hycD1 ARG 152 HB2 -0.76 0.08 -0.03 -0.04 1.90 1.15 3hycD1 ARG 152 HB3 -1.60 -0.05 -0.02 -0.04 1.80 0.09 3hycD1 ARG 152 HG2 -0.59 -0.01 -0.07 -0.04 1.67 0.96 3hycD1 ARG 152 HG3 -0.47 0.06 -0.06 -0.04 1.67 1.15 3hycD1 ARG 152 HD2 -1.32 -0.08 -0.02 -0.04 3.22 1.77 3hycD1 ARG 152 HD3 -2.17 -0.03 -0.04 -0.04 3.22 0.94 3hycD1 ALA 153 H -0.04 0.30 -0.29 -0.55 8.40 7.82 3hycD1 ALA 153 HA 0.20 0.02 0.32 -0.75 4.34 4.12 3hycD1 ALA 153 HB3 0.08 0.02 -0.17 -0.04 1.41 1.30 3hycD1 ASP 154 H 0.14 0.10 0.22 -0.55 8.40 8.32 3hycD1 ASP 154 HA 0.09 0.05 0.47 -0.75 4.63 4.50 3hycD1 ASP 154 HB2 0.12 0.04 0.25 -0.04 2.71 3.08 3hycD1 ASP 154 HB3 0.10 -0.05 0.07 -0.04 2.70 2.77 3hycD1 TYR 155 H 0.17 0.46 0.06 -0.55 8.29 8.43 3hycD1 TYR 155 HA 0.02 0.16 0.84 -0.75 4.56 4.82 3hycD1 TYR 155 HB2 0.02 0.01 -0.17 -0.04 3.06 2.89 3hycD1 TYR 155 HB3 0.02 -0.04 -0.03 -0.04 2.98 2.89 3hycD1 TYR 155 HD2 0.00 -0.04 -0.11 -0.04 7.15 6.96 3hycD1 TYR 155 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.63 3hycD1 VAL 156 H -0.51 0.24 0.10 -0.55 8.24 7.52 3hycD1 VAL 156 HA -0.20 0.26 1.00 -0.75 4.13 4.44 3hycD1 VAL 156 HB -0.22 -0.03 0.09 -0.04 2.12 1.92 3hycD1 VAL 156 HG13 -0.12 0.07 -0.15 -0.04 0.97 0.73 3hycD1 VAL 156 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 3hycD1 THR 157 H -0.18 0.35 0.14 -0.55 8.28 8.04 3hycD1 THR 157 HA -0.25 0.09 0.39 -0.75 4.39 3.86 3hycD1 THR 157 HB -0.08 -0.15 0.19 -0.04 4.32 4.24 3hycD1 THR 157 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 3hycD1 ARG 158 H -0.08 0.10 0.18 -0.55 8.46 8.11 3hycD1 ARG 158 HA -0.03 0.22 0.75 -0.75 4.34 4.53 3hycD1 ARG 158 HB2 0.09 -0.07 0.15 -0.04 1.90 2.03 3hycD1 ARG 158 HB3 0.09 -0.02 0.04 -0.04 1.80 1.86 3hycD1 ARG 158 HG2 0.10 0.12 0.10 -0.04 1.67 1.94 3hycD1 ARG 158 HG3 0.02 0.00 0.07 -0.04 1.67 1.73 3hycD1 ARG 158 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 3hycD1 ARG 158 HD3 0.16 -0.08 0.00 -0.04 3.22 3.27 3hycD1 ILE 159 H -0.06 -0.01 -0.00 -0.55 8.25 7.64 3hycD1 ILE 159 HA 0.03 0.21 0.63 -0.75 4.18 4.28 3hycD1 ILE 159 HB -0.02 -0.06 -0.18 -0.04 1.89 1.58 3hycD1 ILE 159 HG12 0.09 -0.08 -0.09 -0.04 1.49 1.37 3hycD1 ILE 159 HG13 0.19 0.06 -0.09 -0.04 1.21 1.34 3hycD1 ILE 159 HG23 0.05 0.04 -0.43 -0.04 0.93 0.55 3hycD1 ILE 159 HD13 0.13 0.05 -0.12 -0.04 0.88 0.91 3hycD1 ALA 160 H 0.02 0.20 0.07 -0.55 8.40 8.14 3hycD1 ALA 160 HA -0.00 -0.06 0.40 -0.75 4.34 3.92 3hycD1 ALA 160 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 3hycD1 GLY 161 H 0.01 0.14 0.13 -0.55 8.43 8.16 3hycD1 GLY 161 HA2 0.02 -0.03 0.55 -0.51 4.01 4.05 3hycD1 GLY 161 HA3 0.02 0.39 0.28 -0.51 4.01 4.18 3hycD1 GLY 162 H 0.04 0.43 0.10 -0.55 8.43 8.45 3hycD1 GLY 162 HA2 0.05 0.08 -0.06 -0.51 4.01 3.57 3hycD1 GLY 162 HA3 0.03 -0.03 -0.13 -0.51 4.01 3.37 3hycD1 ARG 163 H 0.03 0.36 -0.45 -0.55 8.46 7.85 3hycD1 ARG 163 HA 0.04 0.23 0.84 -0.75 4.34 4.70 3hycD1 ARG 163 HB2 0.03 0.04 -0.11 -0.04 1.90 1.82 3hycD1 ARG 163 HB3 0.04 0.02 0.06 -0.04 1.80 1.88 3hycD1 ARG 163 HG2 0.02 0.09 -0.37 -0.04 1.67 1.37 3hycD1 ARG 163 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.56 3hycD1 ARG 163 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 3hycD1 ARG 163 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 3hycD1 GLY 164 H 0.05 -0.13 0.03 -0.55 8.43 7.83 3hycD1 GLY 164 HA2 0.07 -0.11 0.23 -0.51 4.01 3.68 3hycD1 GLY 164 HA3 0.08 0.35 0.83 -0.51 4.01 4.76 3hycD1 ALA 165 H 0.03 0.01 0.15 -0.55 8.40 8.04 3hycD1 ALA 165 HA -0.03 0.14 0.59 -0.75 4.34 4.28 3hycD1 ALA 165 HB3 0.01 0.08 -0.03 -0.04 1.41 1.43 3hycD1 VAL 166 H 0.03 0.04 0.03 -0.55 8.24 7.80 3hycD1 VAL 166 HA 0.02 0.16 0.44 -0.75 4.13 4.00 3hycD1 VAL 166 HB 0.04 -0.12 0.10 -0.04 2.12 2.11 3hycD1 VAL 166 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 3hycD1 VAL 166 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 3hycD1 ARG 167 H 0.05 -0.08 -0.28 -0.55 8.46 7.60 3hycD1 ARG 167 HA 0.07 0.12 0.43 -0.75 4.34 4.20 3hycD1 ARG 167 HB2 0.10 -0.03 -0.23 -0.04 1.90 1.69 3hycD1 ARG 167 HB3 0.10 0.01 -0.04 -0.04 1.80 1.83 3hycD1 ARG 167 HG2 0.14 -0.02 -0.11 -0.04 1.67 1.63 3hycD1 ARG 167 HG3 0.19 0.05 -0.28 -0.04 1.67 1.60 3hycD1 ARG 167 HD2 0.14 -0.07 0.09 -0.04 3.22 3.34 3hycD1 ARG 167 HD3 0.18 0.11 0.09 -0.04 3.22 3.55 3hycD1 GLU 168 H -0.02 0.28 -0.41 -0.55 8.60 7.90 3hycD1 GLU 168 HA -0.20 0.06 0.41 -0.75 4.29 3.80 3hycD1 GLU 168 HB2 -0.56 0.05 0.15 -0.04 2.09 1.70 3hycD1 GLU 168 HB3 -0.20 0.13 0.20 -0.04 1.99 2.08 3hycD1 GLU 168 HG2 -0.27 0.06 -0.23 -0.04 2.34 1.86 3hycD1 GLU 168 HG3 -1.72 0.01 0.02 -0.04 2.34 0.60 3hycD1 VAL 169 H -0.02 0.40 -0.17 -0.55 8.24 7.90 3hycD1 VAL 169 HA -0.02 0.05 0.38 -0.75 4.13 3.78 3hycD1 VAL 169 HB 0.01 0.04 0.10 -0.04 2.12 2.23 3hycD1 VAL 169 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3hycD1 VAL 169 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 3hycD1 CYS 170 H 0.02 0.63 -0.09 -0.55 8.50 8.51 3hycD1 CYS 170 HA 0.01 0.06 0.38 -0.75 4.58 4.28 3hycD1 CYS 170 HB2 0.04 -0.01 0.13 -0.04 2.97 3.09 3hycD1 CYS 170 HB3 0.02 0.10 -0.04 -0.04 2.97 3.00 3hycD1 ASP 171 H 0.07 0.62 -0.19 -0.55 8.40 8.36 3hycD1 ASP 171 HA 0.08 0.01 0.42 -0.75 4.63 4.39 3hycD1 ASP 171 HB2 0.24 0.13 0.18 -0.04 2.71 3.21 3hycD1 ASP 171 HB3 0.21 -0.09 -0.02 -0.04 2.70 2.76 3hycD1 LEU 172 H 0.01 0.55 -0.15 -0.55 8.37 8.23 3hycD1 LEU 172 HA -0.01 -0.03 0.41 -0.75 4.35 3.97 3hycD1 LEU 172 HB2 -0.13 -0.06 0.04 -0.04 1.64 1.45 3hycD1 LEU 172 HB3 -0.09 0.09 0.16 -0.04 1.64 1.75 3hycD1 LEU 172 HG -0.13 0.07 -0.31 -0.04 1.64 1.23 3hycD1 LEU 172 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.62 3hycD1 LEU 172 HD23 -0.51 -0.02 -0.12 -0.04 0.89 0.20 3hycD1 LEU 173 H -0.01 0.62 -0.09 -0.55 8.37 8.34 3hycD1 LEU 173 HA -0.02 0.06 0.37 -0.75 4.35 4.01 3hycD1 LEU 173 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 3hycD1 LEU 173 HB3 -0.01 0.12 -0.03 -0.04 1.64 1.68 3hycD1 LEU 173 HG -0.01 0.10 -0.03 -0.04 1.64 1.66 3hycD1 LEU 173 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 3hycD1 LEU 173 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 3hycD1 LEU 174 H 0.01 0.54 -0.15 -0.55 8.37 8.23 3hycD1 LEU 174 HA 0.00 0.15 0.30 -0.75 4.35 4.05 3hycD1 LEU 174 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 3hycD1 LEU 174 HB3 0.01 -0.14 -0.21 -0.04 1.64 1.26 3hycD1 LEU 174 HG 0.00 0.21 0.02 -0.04 1.64 1.83 3hycD1 LEU 174 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.69 3hycD1 LEU 174 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.68 3hycD1 LEU 175 H 0.02 0.59 -0.16 -0.55 8.37 8.27 3hycD1 LEU 175 HA 0.01 -0.14 0.52 -0.75 4.35 3.98 3hycD1 LEU 175 HB2 0.03 -0.04 0.13 -0.04 1.64 1.72 3hycD1 LEU 175 HB3 0.01 0.14 0.13 -0.04 1.64 1.89 3hycD1 LEU 175 HG 0.01 0.04 -0.13 -0.04 1.64 1.52 3hycD1 LEU 175 HD13 0.02 -0.04 0.05 -0.04 0.93 0.92 3hycD1 LEU 175 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3hycD1 ALA 176 H -0.01 0.46 -0.26 -0.55 8.40 8.04 3hycD1 ALA 176 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 3hycD1 ALA 176 HB3 -0.02 0.06 0.02 -0.04 1.41 1.43 3hycD1 GLN 177 H -0.00 0.16 -0.59 -0.55 8.47 7.49 3hycD1 GLN 177 HA -0.00 0.19 0.84 -0.75 4.36 4.64 3hycD1 GLN 177 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 3hycD1 GLN 177 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 3hycD1 GLN 177 HG2 -0.00 0.13 0.02 -0.04 2.40 2.50 3hycD1 GLN 177 HG3 -0.00 0.02 -0.16 -0.04 2.39 2.20 3hycD1 GLN 177 HE21 -0.00 0.24 0.01 -0.04 6.97 7.18 3hycD1 GLN 177 HE22 -0.00 0.14 -0.01 -0.04 7.69 7.78 3hycD1 GLY 178 H 0.00 0.29 -0.19 -0.55 8.43 7.99 3hycD1 GLY 178 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 3hycD1 GLY 178 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 3hycD1 LYS 179 H 0.00 0.56 0.06 -0.55 8.42 8.49 3hycD1 LYS 179 HA 0.00 0.20 0.84 -0.75 4.32 4.61 3hycD1 LYS 179 HB2 -0.00 0.03 -0.02 -0.04 1.87 1.84 3hycD1 LYS 179 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 3hycD1 LYS 179 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.29 3hycD1 LYS 179 HG3 -0.00 0.17 -0.44 -0.04 1.46 1.15 3hycD1 LYS 179 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 3hycD1 LYS 179 HD3 -0.01 0.02 0.01 -0.04 1.68 1.67 3hycD1 LYS 179 HE2 -0.00 -0.11 -0.03 -0.04 2.99 2.80 3hycD1 LYS 179 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 3hycD1 LEU 180 H 0.01 0.15 -0.09 -0.55 8.37 7.90 3hycD1 LEU 180 HA 0.02 0.11 0.20 -0.75 4.35 3.92 3hycD1 LEU 180 HB2 0.02 -0.01 -0.22 -0.04 1.64 1.40 3hycD1 LEU 180 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 3hycD1 LEU 180 HG 0.04 0.03 -0.22 -0.04 1.64 1.44 3hycD1 LEU 180 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 3hycD1 LEU 180 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3hycD1 ASP 181 H 0.02 0.10 -0.14 -0.55 8.40 7.83 3hycD1 ASP 181 HA 0.02 0.06 0.40 -0.75 4.63 4.36 3hycD1 ASP 181 HB2 0.01 0.03 -0.01 -0.04 2.71 2.70 3hycD1 ASP 181 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 3hycD1 GLU 182 H 0.01 0.11 -0.48 -0.55 8.60 7.70 3hycD1 GLU 182 HA 0.02 0.15 0.62 -0.75 4.29 4.33 3hycD1 GLU 182 HB2 0.01 0.09 -0.02 -0.04 2.09 2.13 3hycD1 GLU 182 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 3hycD1 GLU 182 HG2 0.01 -0.13 -0.14 -0.04 2.34 2.05 3hycD1 GLU 182 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 3hycD1 ALA 183 H 0.02 0.15 -0.36 -0.55 8.40 7.66 3hycD1 ALA 183 HA -0.01 0.11 0.05 -0.75 4.34 3.74 3hycD1 ALA 183 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37