============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 -9.844 13.207 36.049 -99.200 -91.000 HIS 9 0.900 -10.372 15.428 39.153 -99.200 -91.000 PHE 11 1.000 -22.260 13.112 36.527 -99.200 -91.000 HIS 25 0.900 -9.448 21.926 21.535 -99.200 -91.000 TYR 37 0.840 -3.568 -2.690 43.197 -99.200 -91.000 PHE 49 1.000 -3.073 11.051 27.183 -99.200 -91.000 PHE 60 1.000 -4.763 6.914 24.161 -99.200 -91.000 PHE 77 1.000 -0.075 -6.148 26.431 -99.200 -91.000 TYR 79 0.840 -5.495 -3.968 30.093 -99.200 -91.000 TYR 95 0.840 -16.431 9.550 23.564 -99.200 -91.000 TYR 98 0.840 -16.253 -0.957 25.579 -99.200 -91.000 PHE 104 1.000 -13.285 13.651 31.043 -99.200 -91.000 TYR 106 0.840 -13.390 7.849 33.833 -99.200 -91.000 TYR 109 0.840 -0.887 3.960 31.907 -99.200 -91.000 PHE 115 1.000 4.945 -4.080 41.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9dA1 LYS 3 HA -0.10 -0.06 0.20 -0.75 4.32 3.61 3h9dA1 LYS 3 HB2 -0.07 -0.12 0.06 -0.04 1.87 1.70 3h9dA1 LYS 3 HB3 -0.07 0.12 -0.05 -0.04 1.79 1.74 3h9dA1 LYS 3 HG2 -0.34 -0.00 0.05 -0.04 1.46 1.13 3h9dA1 LYS 3 HG3 -0.78 -0.04 0.02 -0.04 1.46 0.63 3h9dA1 LYS 3 HD2 -0.30 0.01 0.01 -0.04 1.69 1.38 3h9dA1 LYS 3 HD3 -0.13 0.04 0.01 -0.04 1.68 1.57 3h9dA1 LYS 3 HE2 -0.17 0.00 0.03 -0.04 2.99 2.81 3h9dA1 LYS 3 HE3 -0.12 0.04 0.01 -0.04 2.99 2.88 3h9dA1 ASP 4 H -0.04 0.06 0.06 -0.55 8.40 7.93 3h9dA1 ASP 4 HA -0.02 0.08 0.38 -0.75 4.63 4.32 3h9dA1 ASP 4 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 3h9dA1 ASP 4 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 3h9dA1 SER 5 H -0.01 0.11 0.14 -0.55 8.46 8.15 3h9dA1 SER 5 HA 0.10 0.11 0.51 -0.75 4.49 4.45 3h9dA1 SER 5 HB2 0.09 0.13 0.12 -0.04 3.95 4.24 3h9dA1 SER 5 HB3 -0.03 0.03 0.19 -0.04 3.93 4.07 3h9dA1 LYS 6 H 0.12 0.22 0.21 -0.55 8.42 8.41 3h9dA1 LYS 6 HA 0.07 0.14 0.54 -0.75 4.32 4.32 3h9dA1 LYS 6 HB2 0.12 -0.03 0.12 -0.04 1.87 2.04 3h9dA1 LYS 6 HB3 0.09 0.05 0.02 -0.04 1.79 1.91 3h9dA1 LYS 6 HG2 0.05 0.02 0.02 -0.04 1.46 1.52 3h9dA1 LYS 6 HG3 0.07 0.05 0.06 -0.04 1.46 1.61 3h9dA1 LYS 6 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 3h9dA1 LYS 6 HD3 0.05 0.01 0.01 -0.04 1.68 1.72 3h9dA1 LYS 6 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 3h9dA1 LYS 6 HE3 0.08 0.02 0.01 -0.04 2.99 3.05 3h9dA1 TYR 7 H 0.28 0.03 -0.12 -0.55 8.29 7.92 3h9dA1 TYR 7 HA 0.19 0.17 0.44 -0.75 4.56 4.62 3h9dA1 TYR 7 HB2 0.05 0.03 0.02 -0.04 3.06 3.11 3h9dA1 TYR 7 HB3 0.13 -0.07 -0.00 -0.04 2.98 3.00 3h9dA1 TYR 7 HD2 -0.05 -0.01 -0.22 -0.04 7.15 6.83 3h9dA1 TYR 7 HE2 -0.40 0.02 -0.09 -0.04 6.85 6.33 3h9dA1 LYS 8 H 0.34 -0.01 -0.18 -0.55 8.42 8.02 3h9dA1 LYS 8 HA 0.26 0.08 0.42 -0.75 4.32 4.33 3h9dA1 LYS 8 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.84 3h9dA1 LYS 8 HB3 0.04 0.08 0.08 -0.04 1.79 1.94 3h9dA1 LYS 8 HG2 0.05 0.08 -0.18 -0.04 1.46 1.37 3h9dA1 LYS 8 HG3 0.12 -0.01 0.03 -0.04 1.46 1.56 3h9dA1 LYS 8 HD2 -0.14 -0.05 0.03 -0.04 1.69 1.49 3h9dA1 LYS 8 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 3h9dA1 LYS 8 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3h9dA1 LYS 8 HE3 -0.58 -0.02 0.04 -0.04 2.99 2.39 3h9dA1 MET 9 H 0.08 0.25 -0.40 -0.55 8.47 7.85 3h9dA1 MET 9 HA 0.03 0.01 0.27 -0.75 4.52 4.07 3h9dA1 MET 9 HB2 0.03 0.03 0.08 -0.04 2.15 2.24 3h9dA1 MET 9 HB3 0.03 0.13 0.08 -0.04 2.03 2.23 3h9dA1 MET 9 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.54 3h9dA1 MET 9 HG3 -0.00 0.03 -0.14 -0.04 2.56 2.40 3h9dA1 MET 9 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.03 3h9dA1 SER 10 H 0.03 0.26 -0.32 -0.55 8.46 7.88 3h9dA1 SER 10 HA -0.10 0.09 0.46 -0.75 4.49 4.19 3h9dA1 SER 10 HB2 -0.24 -0.05 0.14 -0.04 3.95 3.75 3h9dA1 SER 10 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.84 3h9dA1 HIS 11 H 0.03 0.43 -0.35 -0.55 8.41 7.98 3h9dA1 HIS 11 HA -0.08 0.10 0.89 -0.75 4.63 4.78 3h9dA1 HIS 11 HB2 -0.21 0.01 -0.02 -0.04 3.26 3.01 3h9dA1 HIS 11 HB3 -0.11 -0.07 -0.01 -0.04 3.20 2.97 3h9dA1 HIS 11 HD2 -0.13 -0.03 -0.04 -0.04 6.97 6.72 3h9dA1 HIS 11 HE1 -0.38 -0.04 -0.05 -0.04 7.75 7.24 3h9dA1 THR 12 H 0.06 0.10 0.13 -0.55 8.28 8.01 3h9dA1 THR 12 HA 0.10 0.20 0.51 -0.75 4.39 4.45 3h9dA1 THR 12 HB 0.09 -0.03 0.13 -0.04 4.32 4.47 3h9dA1 THR 12 HG23 0.03 0.05 0.05 -0.04 1.22 1.30 3h9dA1 PHE 13 H 0.25 0.21 0.21 -0.55 8.34 8.45 3h9dA1 PHE 13 HA 0.11 0.10 0.40 -0.75 4.62 4.49 3h9dA1 PHE 13 HB2 0.06 0.08 0.15 -0.04 3.15 3.40 3h9dA1 PHE 13 HB3 0.05 -0.02 0.16 -0.04 3.06 3.21 3h9dA1 PHE 13 HD2 0.07 -0.03 -0.05 -0.04 7.28 7.23 3h9dA1 PHE 13 HE2 0.05 -0.03 -0.17 -0.04 7.38 7.19 3h9dA1 PHE 13 HZ 0.04 0.12 -0.12 -0.04 7.32 7.33 3h9dA1 GLU 14 H 0.17 0.10 -0.10 -0.55 8.60 8.23 3h9dA1 GLU 14 HA -0.12 0.12 0.43 -0.75 4.29 3.96 3h9dA1 GLU 14 HB2 0.12 0.00 0.11 -0.04 2.09 2.28 3h9dA1 GLU 14 HB3 0.05 -0.03 0.02 -0.04 1.99 2.00 3h9dA1 GLU 14 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 3h9dA1 GLU 14 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 3h9dA1 SER 15 H 0.04 0.07 -0.21 -0.55 8.46 7.81 3h9dA1 SER 15 HA 0.02 0.10 0.58 -0.75 4.49 4.44 3h9dA1 SER 15 HB2 0.06 0.04 0.07 -0.04 3.95 4.09 3h9dA1 SER 15 HB3 0.05 -0.06 0.11 -0.04 3.93 3.98 3h9dA1 ARG 16 H 0.04 0.51 -0.18 -0.55 8.46 8.27 3h9dA1 ARG 16 HA 0.27 0.03 0.45 -0.75 4.34 4.33 3h9dA1 ARG 16 HB2 0.09 0.06 0.13 -0.04 1.90 2.14 3h9dA1 ARG 16 HB3 0.34 -0.07 -0.06 -0.04 1.80 1.97 3h9dA1 ARG 16 HG2 0.31 -0.07 -0.10 -0.04 1.67 1.77 3h9dA1 ARG 16 HG3 0.16 -0.04 -0.15 -0.04 1.67 1.59 3h9dA1 ARG 16 HD2 0.20 0.04 -0.07 -0.04 3.22 3.35 3h9dA1 ARG 16 HD3 0.19 0.15 -0.56 -0.04 3.22 2.95 3h9dA1 GLN 17 H -0.29 0.71 0.07 -0.55 8.47 8.42 3h9dA1 GLN 17 HA -0.18 0.40 0.61 -0.75 4.36 4.44 3h9dA1 GLN 17 HB2 -0.91 -0.04 0.14 -0.04 2.15 1.30 3h9dA1 GLN 17 HB3 -0.36 0.01 0.16 -0.04 2.02 1.79 3h9dA1 GLN 17 HG2 -0.11 -0.02 -0.15 -0.04 2.40 2.08 3h9dA1 GLN 17 HG3 -0.14 0.09 0.05 -0.04 2.39 2.34 3h9dA1 GLN 17 HE21 0.16 -0.04 -0.02 -0.04 6.97 7.03 3h9dA1 GLN 17 HE22 0.09 0.10 -0.01 -0.04 7.69 7.82 3h9dA1 SER 18 H -0.08 0.40 -0.22 -0.55 8.46 8.02 3h9dA1 SER 18 HA -0.04 0.06 0.47 -0.75 4.49 4.22 3h9dA1 SER 18 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 3h9dA1 SER 18 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 3h9dA1 ASP 19 H 0.03 0.36 -0.34 -0.55 8.40 7.90 3h9dA1 ASP 19 HA 0.04 0.03 0.50 -0.75 4.63 4.44 3h9dA1 ASP 19 HB2 0.14 0.14 0.15 -0.04 2.71 3.10 3h9dA1 ASP 19 HB3 0.29 0.09 0.16 -0.04 2.70 3.20 3h9dA1 ALA 20 H -0.20 0.62 -0.04 -0.55 8.40 8.23 3h9dA1 ALA 20 HA -0.53 -0.04 0.30 -0.75 4.34 3.31 3h9dA1 ALA 20 HB3 -0.76 0.07 0.02 -0.04 1.41 0.70 3h9dA1 ALA 21 H -0.11 0.31 -0.44 -0.55 8.40 7.62 3h9dA1 ALA 21 HA -0.07 0.10 0.52 -0.75 4.34 4.14 3h9dA1 ALA 21 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 3h9dA1 LYS 22 H -0.04 0.45 -0.17 -0.55 8.42 8.11 3h9dA1 LYS 22 HA -0.02 0.03 0.54 -0.75 4.32 4.12 3h9dA1 LYS 22 HB2 -0.01 0.19 0.19 -0.04 1.87 2.21 3h9dA1 LYS 22 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 3h9dA1 LYS 22 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3h9dA1 LYS 22 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 3h9dA1 LYS 22 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3h9dA1 LYS 22 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 3h9dA1 LYS 22 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3h9dA1 LYS 22 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3h9dA1 VAL 23 H -0.05 0.39 -0.35 -0.55 8.24 7.68 3h9dA1 VAL 23 HA 0.08 0.02 0.54 -0.75 4.13 4.01 3h9dA1 VAL 23 HB -0.10 0.18 0.10 -0.04 2.12 2.26 3h9dA1 VAL 23 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.64 3h9dA1 VAL 23 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 3h9dA1 ARG 24 H -0.05 0.35 -0.20 -0.55 8.46 8.01 3h9dA1 ARG 24 HA -0.03 0.23 0.26 -0.75 4.34 4.05 3h9dA1 ARG 24 HB2 -0.05 0.05 0.13 -0.04 1.90 1.99 3h9dA1 ARG 24 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.80 3h9dA1 ARG 24 HG2 -0.13 0.00 0.11 -0.04 1.67 1.61 3h9dA1 ARG 24 HG3 -0.11 -0.10 -0.00 -0.04 1.67 1.41 3h9dA1 ARG 24 HD2 -0.08 -0.01 0.11 -0.04 3.22 3.20 3h9dA1 ARG 24 HD3 -0.04 0.05 0.06 -0.04 3.22 3.24 3h9dA1 GLU 25 H -0.02 0.06 -0.67 -0.55 8.60 7.42 3h9dA1 GLU 25 HA -0.03 0.13 0.74 -0.75 4.29 4.38 3h9dA1 GLU 25 HB2 -0.02 0.07 0.04 -0.04 2.09 2.14 3h9dA1 GLU 25 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 3h9dA1 GLU 25 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.28 3h9dA1 GLU 25 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.22 3h9dA1 ARG 26 H -0.03 0.35 -0.10 -0.55 8.46 8.12 3h9dA1 ARG 26 HA -0.13 0.06 0.56 -0.75 4.34 4.07 3h9dA1 ARG 26 HB2 -0.06 0.05 0.16 -0.04 1.90 2.01 3h9dA1 ARG 26 HB3 -0.08 0.02 0.12 -0.04 1.80 1.82 3h9dA1 ARG 26 HG2 -0.47 -0.03 -0.07 -0.04 1.67 1.06 3h9dA1 ARG 26 HG3 -0.19 -0.02 0.08 -0.04 1.67 1.51 3h9dA1 ARG 26 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.09 3h9dA1 ARG 26 HD3 -0.04 0.02 0.02 -0.04 3.22 3.19 3h9dA1 HIS 27 H 0.04 0.56 -0.08 -0.55 8.41 8.38 3h9dA1 HIS 27 HA -0.02 0.14 0.81 -0.75 4.63 4.81 3h9dA1 HIS 27 HB2 -0.03 0.11 0.17 -0.04 3.26 3.47 3h9dA1 HIS 27 HB3 -0.02 -0.11 0.04 -0.04 3.20 3.06 3h9dA1 HIS 27 HD2 -0.02 0.04 -0.00 -0.04 6.97 6.94 3h9dA1 HIS 27 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 3h9dA1 PRO 28 HA -0.02 0.30 0.35 -0.51 4.44 4.56 3h9dA1 PRO 28 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 3h9dA1 PRO 28 HB3 -0.02 0.14 0.06 -0.04 2.02 2.16 3h9dA1 PRO 28 HG2 -0.01 -0.07 -0.01 -0.04 2.03 1.90 3h9dA1 PRO 28 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 3h9dA1 PRO 28 HD2 -0.02 0.06 0.05 -0.04 3.68 3.72 3h9dA1 PRO 28 HD3 -0.05 0.31 -0.48 -0.04 3.65 3.39 3h9dA1 ASP 29 H 0.02 0.08 -0.34 -0.55 8.40 7.61 3h9dA1 ASP 29 HA -0.02 0.14 0.57 -0.75 4.63 4.57 3h9dA1 ASP 29 HB2 -0.00 -0.09 0.12 -0.04 2.71 2.70 3h9dA1 ASP 29 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 3h9dA1 ARG 30 H -0.02 0.47 -0.48 -0.55 8.46 7.88 3h9dA1 ARG 30 HA -0.06 0.15 0.79 -0.75 4.34 4.46 3h9dA1 ARG 30 HB2 -0.03 0.14 -0.16 -0.04 1.90 1.81 3h9dA1 ARG 30 HB3 -0.06 -0.16 -0.37 -0.04 1.80 1.17 3h9dA1 ARG 30 HG2 -0.01 -0.08 -0.59 -0.04 1.67 0.95 3h9dA1 ARG 30 HG3 0.04 -0.00 -0.20 -0.04 1.67 1.47 3h9dA1 ARG 30 HD2 -0.16 -0.01 -0.14 -0.04 3.22 2.87 3h9dA1 ARG 30 HD3 -0.05 0.14 -0.45 -0.04 3.22 2.82 3h9dA1 LEU 31 H -0.12 0.30 0.16 -0.55 8.37 8.16 3h9dA1 LEU 31 HA -0.38 0.29 0.90 -0.75 4.35 4.41 3h9dA1 LEU 31 HB2 -0.22 -0.09 0.04 -0.04 1.64 1.33 3h9dA1 LEU 31 HB3 -0.55 0.03 -0.04 -0.04 1.64 1.04 3h9dA1 LEU 31 HG -0.22 -0.02 -0.33 -0.04 1.64 1.04 3h9dA1 LEU 31 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 3h9dA1 LEU 31 HD23 -0.69 0.05 -0.04 -0.04 0.89 0.17 3h9dA1 PRO 32 HA 0.04 0.19 0.71 -0.51 4.44 4.87 3h9dA1 PRO 32 HB2 -0.32 -0.08 -0.00 -0.04 2.28 1.85 3h9dA1 PRO 32 HB3 -0.13 0.01 0.05 -0.04 2.02 1.90 3h9dA1 PRO 32 HG2 -0.10 0.21 0.21 -0.04 2.03 2.31 3h9dA1 PRO 32 HG3 -0.22 0.16 0.13 -0.04 2.03 2.06 3h9dA1 PRO 32 HD2 -0.40 0.10 0.24 -0.04 3.68 3.58 3h9dA1 PRO 32 HD3 -0.24 0.23 0.19 -0.04 3.65 3.80 3h9dA1 ILE 33 H 0.10 0.75 0.48 -0.55 8.25 9.03 3h9dA1 ILE 33 HA 0.06 0.14 1.05 -0.75 4.18 4.67 3h9dA1 ILE 33 HB -0.06 0.07 0.12 -0.04 1.89 1.98 3h9dA1 ILE 33 HG12 -0.40 -0.07 -0.10 -0.04 1.49 0.87 3h9dA1 ILE 33 HG13 -0.05 0.05 -0.02 -0.04 1.21 1.16 3h9dA1 ILE 33 HG23 -0.14 -0.00 -0.21 -0.04 0.93 0.53 3h9dA1 ILE 33 HD13 -0.10 -0.02 -0.43 -0.04 0.88 0.29 3h9dA1 ILE 34 H -0.19 0.63 0.32 -0.55 8.25 8.46 3h9dA1 ILE 34 HA -0.31 0.31 0.99 -0.75 4.18 4.41 3h9dA1 ILE 34 HB -0.84 -0.07 0.11 -0.04 1.89 1.05 3h9dA1 ILE 34 HG12 -1.10 -0.01 -0.20 -0.04 1.49 0.14 3h9dA1 ILE 34 HG13 -1.39 -0.07 -0.11 -0.04 1.21 -0.40 3h9dA1 ILE 34 HG23 -0.32 -0.03 -0.12 -0.04 0.93 0.42 3h9dA1 ILE 34 HD13 -1.67 0.04 -0.13 -0.04 0.88 -0.93 3h9dA1 CYS 35 H 0.07 0.66 0.26 -0.55 8.50 8.94 3h9dA1 CYS 35 HA 0.22 0.23 1.01 -0.75 4.58 5.29 3h9dA1 CYS 35 HB2 0.38 0.01 -0.18 -0.04 2.97 3.13 3h9dA1 CYS 35 HB3 0.39 -0.02 0.07 -0.04 2.97 3.37 3h9dA1 GLU 36 H 0.22 0.65 0.32 -0.55 8.60 9.24 3h9dA1 GLU 36 HA 0.26 0.16 1.00 -0.75 4.29 4.96 3h9dA1 GLU 36 HB2 0.12 0.04 0.05 -0.04 2.09 2.26 3h9dA1 GLU 36 HB3 0.10 0.03 0.09 -0.04 1.99 2.16 3h9dA1 GLU 36 HG2 0.15 0.10 -0.08 -0.04 2.34 2.47 3h9dA1 GLU 36 HG3 0.12 -0.04 -0.39 -0.04 2.34 1.99 3h9dA1 LYS 37 H -0.07 0.10 0.15 -0.55 8.42 8.04 3h9dA1 LYS 37 HA -1.20 0.07 0.56 -0.75 4.32 2.99 3h9dA1 LYS 37 HB2 -0.28 0.04 -0.01 -0.04 1.87 1.57 3h9dA1 LYS 37 HB3 -0.23 0.03 -0.07 -0.04 1.79 1.47 3h9dA1 LYS 37 HG2 -0.01 -0.12 0.03 -0.04 1.46 1.32 3h9dA1 LYS 37 HG3 -0.05 -0.01 -0.32 -0.04 1.46 1.03 3h9dA1 LYS 37 HD2 0.02 0.21 -0.10 -0.04 1.69 1.78 3h9dA1 LYS 37 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.54 3h9dA1 LYS 37 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 3h9dA1 LYS 37 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.79 3h9dA1 VAL 38 H -0.27 0.52 0.32 -0.55 8.24 8.26 3h9dA1 VAL 38 HA -0.07 0.08 0.59 -0.75 4.13 3.98 3h9dA1 VAL 38 HB -0.09 -0.05 0.13 -0.04 2.12 2.07 3h9dA1 VAL 38 HG13 -0.11 -0.05 -0.11 -0.04 0.97 0.67 3h9dA1 VAL 38 HG23 -0.25 0.03 -0.14 -0.04 0.95 0.54 3h9dA1 TYR 39 H 0.10 0.22 0.16 -0.55 8.29 8.22 3h9dA1 TYR 39 HA -0.01 0.12 0.34 -0.75 4.56 4.25 3h9dA1 TYR 39 HB2 -0.02 0.08 0.12 -0.04 3.06 3.20 3h9dA1 TYR 39 HB3 -0.03 -0.01 0.15 -0.04 2.98 3.05 3h9dA1 TYR 39 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 3h9dA1 TYR 39 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 3h9dA1 ASN 40 H 0.07 0.06 -0.21 -0.55 8.53 7.90 3h9dA1 ASN 40 HA -0.20 0.04 0.36 -0.75 4.76 4.21 3h9dA1 ASN 40 HB2 -0.02 0.01 -0.02 -0.04 2.88 2.82 3h9dA1 ASN 40 HB3 0.00 -0.16 -0.06 -0.04 2.79 2.53 3h9dA1 ASN 40 HD21 0.10 0.09 -0.00 -0.04 7.03 7.19 3h9dA1 ASN 40 HD22 0.06 -0.17 0.01 -0.04 7.74 7.61 3h9dA1 SER 41 H -0.04 0.36 -0.27 -0.55 8.46 7.97 3h9dA1 SER 41 HA -0.09 -0.19 0.32 -0.75 4.49 3.78 3h9dA1 SER 41 HB2 -0.01 -0.19 0.09 -0.04 3.95 3.80 3h9dA1 SER 41 HB3 -0.01 0.01 0.05 -0.04 3.93 3.95 3h9dA1 ASP 42 H -0.17 -0.22 0.10 -0.55 8.40 7.57 3h9dA1 ASP 42 HA 0.09 0.31 0.61 -0.75 4.63 4.89 3h9dA1 ASP 42 HB2 -0.69 -0.07 0.06 -0.04 2.71 1.97 3h9dA1 ASP 42 HB3 -0.19 -0.12 0.12 -0.04 2.70 2.47 3h9dA1 ILE 43 H 0.03 0.10 -0.56 -0.55 8.25 7.26 3h9dA1 ILE 43 HA 0.07 0.18 0.82 -0.75 4.18 4.50 3h9dA1 ILE 43 HB 0.09 -0.30 -0.02 -0.04 1.89 1.63 3h9dA1 ILE 43 HG12 0.29 0.20 -0.05 -0.04 1.49 1.90 3h9dA1 ILE 43 HG13 0.11 0.04 0.09 -0.04 1.21 1.40 3h9dA1 ILE 43 HG23 0.09 0.03 -0.13 -0.04 0.93 0.87 3h9dA1 ILE 43 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.85 3h9dA1 GLY 44 H 0.11 0.14 0.13 -0.55 8.43 8.25 3h9dA1 GLY 44 HA2 0.09 0.04 0.46 -0.51 4.01 4.08 3h9dA1 GLY 44 HA3 0.09 0.10 0.31 -0.51 4.01 4.00 3h9dA1 GLU 45 H 0.10 0.10 0.16 -0.55 8.60 8.40 3h9dA1 GLU 45 HA 0.23 -0.01 0.54 -0.75 4.29 4.30 3h9dA1 GLU 45 HB2 0.08 0.02 0.11 -0.04 2.09 2.26 3h9dA1 GLU 45 HB3 0.08 0.01 0.04 -0.04 1.99 2.08 3h9dA1 GLU 45 HG2 0.09 0.01 -0.01 -0.04 2.34 2.38 3h9dA1 GLU 45 HG3 0.12 0.18 -0.04 -0.04 2.34 2.56 3h9dA1 LEU 46 H 0.23 0.11 0.14 -0.55 8.37 8.29 3h9dA1 LEU 46 HA 0.08 0.18 0.76 -0.75 4.35 4.61 3h9dA1 LEU 46 HB2 0.15 0.01 -0.02 -0.04 1.64 1.73 3h9dA1 LEU 46 HB3 0.06 0.01 -0.14 -0.04 1.64 1.53 3h9dA1 LEU 46 HG 0.09 -0.05 -0.09 -0.04 1.64 1.56 3h9dA1 LEU 46 HD13 0.18 0.05 -0.05 -0.04 0.93 1.08 3h9dA1 LEU 46 HD23 0.01 0.02 -0.19 -0.04 0.89 0.68 3h9dA1 ASP 47 H 0.04 0.22 0.10 -0.55 8.40 8.21 3h9dA1 ASP 47 HA 0.05 0.07 0.48 -0.75 4.63 4.48 3h9dA1 ASP 47 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 3h9dA1 ASP 47 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 3h9dA1 ARG 48 H -0.01 0.13 -0.23 -0.55 8.46 7.80 3h9dA1 ARG 48 HA -0.03 0.12 0.74 -0.75 4.34 4.42 3h9dA1 ARG 48 HB2 -0.12 0.03 0.18 -0.04 1.90 1.95 3h9dA1 ARG 48 HB3 -0.12 0.05 0.07 -0.04 1.80 1.76 3h9dA1 ARG 48 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.60 3h9dA1 ARG 48 HG3 -0.01 -0.10 -0.40 -0.04 1.67 1.12 3h9dA1 ARG 48 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3h9dA1 ARG 48 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.16 3h9dA1 CYS 49 H -0.03 0.21 0.01 -0.55 8.50 8.14 3h9dA1 CYS 49 HA 0.06 0.18 0.45 -0.75 4.58 4.52 3h9dA1 CYS 49 HB2 0.08 0.11 0.14 -0.04 2.97 3.26 3h9dA1 CYS 49 HB3 0.09 0.12 0.01 -0.04 2.97 3.14 3h9dA1 LYS 50 H -0.25 0.07 -0.35 -0.55 8.42 7.34 3h9dA1 LYS 50 HA -0.21 0.38 1.01 -0.75 4.32 4.75 3h9dA1 LYS 50 HB2 -0.29 -0.10 0.00 -0.04 1.87 1.44 3h9dA1 LYS 50 HB3 -0.16 0.00 0.02 -0.04 1.79 1.61 3h9dA1 LYS 50 HG2 0.01 0.05 -0.15 -0.04 1.46 1.33 3h9dA1 LYS 50 HG3 -0.40 -0.02 -0.09 -0.04 1.46 0.91 3h9dA1 LYS 50 HD2 0.05 0.02 -0.12 -0.04 1.69 1.60 3h9dA1 LYS 50 HD3 0.24 0.00 -0.13 -0.04 1.68 1.75 3h9dA1 LYS 50 HE2 -0.15 -0.03 -0.08 -0.04 2.99 2.69 3h9dA1 LYS 50 HE3 -0.10 -0.05 -0.04 -0.04 2.99 2.76 3h9dA1 PHE 51 H 0.13 0.79 0.39 -0.55 8.34 9.10 3h9dA1 PHE 51 HA 0.00 0.17 0.92 -0.75 4.62 4.95 3h9dA1 PHE 51 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 3h9dA1 PHE 51 HB3 0.08 -0.00 -0.11 -0.04 3.06 2.99 3h9dA1 PHE 51 HD2 0.10 0.03 -0.18 -0.04 7.28 7.19 3h9dA1 PHE 51 HE2 0.01 0.01 -0.10 -0.04 7.38 7.25 3h9dA1 PHE 51 HZ -0.07 -0.01 -0.06 -0.04 7.32 7.14 3h9dA1 LEU 52 H 0.04 0.23 0.05 -0.55 8.37 8.14 3h9dA1 LEU 52 HA -0.02 0.20 0.69 -0.75 4.35 4.47 3h9dA1 LEU 52 HB2 -0.09 -0.01 0.15 -0.04 1.64 1.64 3h9dA1 LEU 52 HB3 -0.13 0.03 -0.01 -0.04 1.64 1.49 3h9dA1 LEU 52 HG -0.06 0.05 -0.11 -0.04 1.64 1.49 3h9dA1 LEU 52 HD13 -0.02 0.01 -0.34 -0.04 0.93 0.55 3h9dA1 LEU 52 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.58 3h9dA1 VAL 53 H -0.05 0.68 0.14 -0.55 8.24 8.46 3h9dA1 VAL 53 HA 0.04 0.15 0.45 -0.75 4.13 4.02 3h9dA1 VAL 53 HB -0.15 0.03 0.05 -0.04 2.12 2.01 3h9dA1 VAL 53 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 3h9dA1 VAL 53 HG23 -0.19 0.01 -0.17 -0.04 0.95 0.55 3h9dA1 PRO 54 HA -0.02 0.21 0.50 -0.51 4.44 4.62 3h9dA1 PRO 54 HB2 0.00 -0.10 0.10 -0.04 2.28 2.24 3h9dA1 PRO 54 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3h9dA1 PRO 54 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 3h9dA1 PRO 54 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 3h9dA1 PRO 54 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 3h9dA1 PRO 54 HD3 0.03 0.33 0.30 -0.04 3.65 4.26 3h9dA1 SER 55 H -0.04 0.66 0.36 -0.55 8.46 8.90 3h9dA1 SER 55 HA -0.06 0.03 0.29 -0.75 4.49 3.99 3h9dA1 SER 55 HB2 -0.08 0.17 -0.02 -0.04 3.95 3.99 3h9dA1 SER 55 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 3h9dA1 ASP 56 H -0.01 0.04 -0.68 -0.55 8.40 7.20 3h9dA1 ASP 56 HA -0.00 0.16 0.70 -0.75 4.63 4.74 3h9dA1 ASP 56 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 3h9dA1 ASP 56 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 3h9dA1 LEU 57 H -0.01 0.42 -0.14 -0.55 8.37 8.10 3h9dA1 LEU 57 HA 0.01 0.07 0.65 -0.75 4.35 4.33 3h9dA1 LEU 57 HB2 0.01 0.27 0.12 -0.04 1.64 2.00 3h9dA1 LEU 57 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 3h9dA1 LEU 57 HG 0.04 -0.09 -0.01 -0.04 1.64 1.54 3h9dA1 LEU 57 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 3h9dA1 LEU 57 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 3h9dA1 THR 58 H 0.02 0.10 0.22 -0.55 8.28 8.07 3h9dA1 THR 58 HA 0.02 0.12 0.96 -0.75 4.39 4.74 3h9dA1 THR 58 HB 0.02 0.27 0.17 -0.04 4.32 4.73 3h9dA1 THR 58 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 3h9dA1 VAL 59 H 0.03 0.89 0.15 -0.55 8.24 8.76 3h9dA1 VAL 59 HA 0.09 0.03 0.43 -0.75 4.13 3.93 3h9dA1 VAL 59 HB 0.03 0.08 0.05 -0.04 2.12 2.23 3h9dA1 VAL 59 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.63 3h9dA1 VAL 59 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 3h9dA1 GLY 60 H 0.01 0.67 0.08 -0.55 8.43 8.64 3h9dA1 GLY 60 HA2 -0.03 0.02 0.34 -0.51 4.01 3.84 3h9dA1 GLY 60 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 3h9dA1 GLN 61 H 0.02 0.11 -0.31 -0.55 8.47 7.73 3h9dA1 GLN 61 HA -0.02 0.10 0.62 -0.75 4.36 4.31 3h9dA1 GLN 61 HB2 0.03 -0.03 0.19 -0.04 2.15 2.30 3h9dA1 GLN 61 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3h9dA1 GLN 61 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 3h9dA1 GLN 61 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.33 3h9dA1 GLN 61 HE21 0.00 0.08 0.02 -0.04 6.97 7.03 3h9dA1 GLN 61 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 3h9dA1 PHE 62 H 0.13 0.52 -0.03 -0.55 8.34 8.41 3h9dA1 PHE 62 HA -0.10 0.04 0.47 -0.75 4.62 4.27 3h9dA1 PHE 62 HB2 -0.08 0.01 0.05 -0.04 3.15 3.09 3h9dA1 PHE 62 HB3 -0.08 0.09 0.11 -0.04 3.06 3.14 3h9dA1 PHE 62 HD2 -0.15 0.01 -0.08 -0.04 7.28 7.01 3h9dA1 PHE 62 HE2 -0.58 0.01 -0.13 -0.04 7.38 6.64 3h9dA1 PHE 62 HZ -0.61 0.03 -0.15 -0.04 7.32 6.55 3h9dA1 VAL 63 H -0.06 0.56 -0.23 -0.55 8.24 7.96 3h9dA1 VAL 63 HA -0.42 -0.01 0.35 -0.75 4.13 3.30 3h9dA1 VAL 63 HB -0.10 0.14 0.10 -0.04 2.12 2.22 3h9dA1 VAL 63 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.63 3h9dA1 VAL 63 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 3h9dA1 SER 64 H -0.13 0.40 -0.16 -0.55 8.46 8.03 3h9dA1 SER 64 HA -0.13 0.02 0.49 -0.75 4.49 4.12 3h9dA1 SER 64 HB2 -0.07 0.13 0.23 -0.04 3.95 4.21 3h9dA1 SER 64 HB3 -0.07 -0.02 0.01 -0.04 3.93 3.81 3h9dA1 VAL 65 H -0.18 0.44 -0.20 -0.55 8.24 7.75 3h9dA1 VAL 65 HA -0.10 0.04 0.49 -0.75 4.13 3.80 3h9dA1 VAL 65 HB -0.22 0.12 0.18 -0.04 2.12 2.16 3h9dA1 VAL 65 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3h9dA1 VAL 65 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 3h9dA1 LEU 66 H -0.65 0.76 0.02 -0.55 8.37 7.95 3h9dA1 LEU 66 HA -0.47 0.03 0.46 -0.75 4.35 3.61 3h9dA1 LEU 66 HB2 -1.36 0.02 0.02 -0.04 1.64 0.29 3h9dA1 LEU 66 HB3 -0.64 0.11 0.12 -0.04 1.64 1.19 3h9dA1 LEU 66 HG -0.49 -0.05 -0.24 -0.04 1.64 0.82 3h9dA1 LEU 66 HD13 -0.59 -0.01 -0.07 -0.04 0.93 0.21 3h9dA1 LEU 66 HD23 -0.36 -0.02 -0.16 -0.04 0.89 0.31 3h9dA1 ARG 67 H -0.26 0.62 -0.26 -0.55 8.46 8.01 3h9dA1 ARG 67 HA -0.16 -0.10 0.38 -0.75 4.34 3.71 3h9dA1 ARG 67 HB2 -0.16 0.04 0.08 -0.04 1.90 1.82 3h9dA1 ARG 67 HB3 -0.13 0.21 0.13 -0.04 1.80 1.98 3h9dA1 ARG 67 HG2 -0.08 -0.01 -0.16 -0.04 1.67 1.38 3h9dA1 ARG 67 HG3 -0.10 -0.07 -0.01 -0.04 1.67 1.45 3h9dA1 ARG 67 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 3h9dA1 ARG 67 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 3h9dA1 LYS 68 H -0.12 0.39 -0.28 -0.55 8.42 7.86 3h9dA1 LYS 68 HA -0.05 0.03 0.46 -0.75 4.32 4.01 3h9dA1 LYS 68 HB2 -0.04 0.13 0.11 -0.04 1.87 2.03 3h9dA1 LYS 68 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 3h9dA1 LYS 68 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 3h9dA1 LYS 68 HG3 -0.06 0.12 0.08 -0.04 1.46 1.56 3h9dA1 LYS 68 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 3h9dA1 LYS 68 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 3h9dA1 LYS 68 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3h9dA1 LYS 68 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3h9dA1 ARG 69 H -0.09 0.33 -0.46 -0.55 8.46 7.69 3h9dA1 ARG 69 HA -0.01 0.13 0.63 -0.75 4.34 4.34 3h9dA1 ARG 69 HB2 -0.01 0.02 0.01 -0.04 1.90 1.89 3h9dA1 ARG 69 HB3 0.05 -0.06 0.04 -0.04 1.80 1.79 3h9dA1 ARG 69 HG2 -0.01 0.17 0.14 -0.04 1.67 1.92 3h9dA1 ARG 69 HG3 0.34 -0.05 -0.01 -0.04 1.67 1.91 3h9dA1 ARG 69 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3h9dA1 ARG 69 HD3 0.02 -0.07 -0.26 -0.04 3.22 2.88 3h9dA1 VAL 70 H -0.11 0.38 0.06 -0.55 8.24 8.02 3h9dA1 VAL 70 HA -0.03 0.12 0.49 -0.75 4.13 3.97 3h9dA1 VAL 70 HB -0.01 -0.10 0.05 -0.04 2.12 2.02 3h9dA1 VAL 70 HG13 -0.34 0.03 -0.08 -0.04 0.97 0.54 3h9dA1 VAL 70 HG23 -0.11 -0.04 -0.03 -0.04 0.95 0.72 3h9dA1 GLN 71 H -0.05 0.34 -0.35 -0.55 8.47 7.86 3h9dA1 GLN 71 HA -0.03 0.11 0.19 -0.75 4.36 3.88 3h9dA1 GLN 71 HB2 -0.01 0.12 -0.14 -0.04 2.15 2.08 3h9dA1 GLN 71 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 3h9dA1 GLN 71 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.29 3h9dA1 GLN 71 HG3 -0.02 0.14 -0.24 -0.04 2.39 2.24 3h9dA1 GLN 71 HE21 0.00 -0.09 -0.00 -0.04 6.97 6.84 3h9dA1 GLN 71 HE22 -0.01 0.12 0.01 -0.04 7.69 7.77 3h9dA1 LEU 72 H -0.04 0.06 -0.29 -0.55 8.37 7.56 3h9dA1 LEU 72 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 3h9dA1 LEU 72 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.50 3h9dA1 LEU 72 HB3 -0.05 0.10 -0.10 -0.04 1.64 1.55 3h9dA1 LEU 72 HG 0.01 -0.09 -0.03 -0.04 1.64 1.49 3h9dA1 LEU 72 HD13 -0.04 0.03 -0.16 -0.04 0.93 0.71 3h9dA1 LEU 72 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3h9dA1 GLU 73 H -0.02 0.08 0.18 -0.55 8.60 8.29 3h9dA1 GLU 73 HA -0.02 0.08 0.45 -0.75 4.29 4.04 3h9dA1 GLU 73 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 3h9dA1 GLU 73 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.87 3h9dA1 GLU 73 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 3h9dA1 GLU 73 HG3 -0.01 0.07 0.10 -0.04 2.34 2.46 3h9dA1 ALA 74 H -0.03 0.15 0.18 -0.55 8.40 8.16 3h9dA1 ALA 74 HA -0.05 0.18 0.28 -0.75 4.34 4.00 3h9dA1 ALA 74 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3h9dA1 GLU 75 H -0.03 -0.05 -0.57 -0.55 8.60 7.41 3h9dA1 GLU 75 HA -0.03 0.11 0.50 -0.75 4.29 4.12 3h9dA1 GLU 75 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 3h9dA1 GLU 75 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 3h9dA1 GLU 75 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.25 3h9dA1 GLU 75 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 3h9dA1 SER 76 H -0.04 0.63 -0.19 -0.55 8.46 8.31 3h9dA1 SER 76 HA -0.03 0.04 0.71 -0.75 4.49 4.45 3h9dA1 SER 76 HB2 -0.03 0.16 0.08 -0.04 3.95 4.12 3h9dA1 SER 76 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 3h9dA1 ALA 77 H -0.07 0.05 0.15 -0.55 8.40 7.99 3h9dA1 ALA 77 HA -0.23 0.15 0.58 -0.75 4.34 4.08 3h9dA1 ALA 77 HB3 -0.37 -0.00 0.04 -0.04 1.41 1.03 3h9dA1 LEU 78 H -0.43 0.26 0.14 -0.55 8.37 7.79 3h9dA1 LEU 78 HA -0.16 0.13 0.82 -0.75 4.35 4.39 3h9dA1 LEU 78 HB2 -0.14 0.06 -0.13 -0.04 1.64 1.39 3h9dA1 LEU 78 HB3 -0.19 -0.01 0.07 -0.04 1.64 1.47 3h9dA1 LEU 78 HG -0.10 -0.00 -0.27 -0.04 1.64 1.22 3h9dA1 LEU 78 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 3h9dA1 LEU 78 HD23 -0.19 0.02 -0.13 -0.04 0.89 0.54 3h9dA1 PHE 79 H 0.10 0.90 0.36 -0.55 8.34 9.14 3h9dA1 PHE 79 HA -0.11 0.17 0.97 -0.75 4.62 4.90 3h9dA1 PHE 79 HB2 0.04 -0.04 0.04 -0.04 3.15 3.15 3h9dA1 PHE 79 HB3 -0.35 0.01 0.06 -0.04 3.06 2.74 3h9dA1 PHE 79 HD2 -0.01 0.09 -0.13 -0.04 7.28 7.19 3h9dA1 PHE 79 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.15 3h9dA1 PHE 79 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 3h9dA1 VAL 80 H -0.12 0.20 0.24 -0.55 8.24 8.02 3h9dA1 VAL 80 HA 0.12 0.35 1.03 -0.75 4.13 4.87 3h9dA1 VAL 80 HB 0.13 0.05 0.07 -0.04 2.12 2.33 3h9dA1 VAL 80 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.82 3h9dA1 VAL 80 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 3h9dA1 TYR 81 H 0.22 0.55 0.34 -0.55 8.29 8.85 3h9dA1 TYR 81 HA 0.00 0.32 0.80 -0.75 4.56 4.93 3h9dA1 TYR 81 HB2 0.03 -0.10 -0.06 -0.04 3.06 2.90 3h9dA1 TYR 81 HB3 -0.00 0.00 -0.29 -0.04 2.98 2.65 3h9dA1 TYR 81 HD2 0.04 0.06 -0.51 -0.04 7.15 6.70 3h9dA1 TYR 81 HE2 0.03 -0.01 -0.21 -0.04 6.85 6.63 3h9dA1 THR 82 H -0.06 0.61 0.23 -0.55 8.28 8.52 3h9dA1 THR 82 HA 0.01 0.22 0.53 -0.75 4.39 4.40 3h9dA1 THR 82 HB -0.70 0.03 -0.02 -0.04 4.32 3.58 3h9dA1 THR 82 HG23 0.01 0.07 0.12 -0.04 1.22 1.37 3h9dA1 ASN 83 H -0.01 0.23 0.13 -0.55 8.53 8.34 3h9dA1 ASN 83 HA 0.03 0.04 0.34 -0.75 4.76 4.41 3h9dA1 ASN 83 HB2 0.10 0.04 0.01 -0.04 2.88 2.99 3h9dA1 ASN 83 HB3 -0.04 0.10 0.03 -0.04 2.79 2.84 3h9dA1 ASN 83 HD21 0.11 -0.00 0.03 -0.04 7.03 7.13 3h9dA1 ASN 83 HD22 0.24 0.01 0.04 -0.04 7.74 7.99 3h9dA1 ASP 84 H 0.02 0.02 -0.38 -0.55 8.40 7.52 3h9dA1 ASP 84 HA 0.01 -0.06 0.15 -0.75 4.63 3.98 3h9dA1 ASP 84 HB2 0.01 -0.05 -0.36 -0.04 2.71 2.27 3h9dA1 ASP 84 HB3 0.01 0.10 0.06 -0.04 2.70 2.82 3h9dA1 THR 85 H 0.03 0.56 -0.47 -0.55 8.28 7.84 3h9dA1 THR 85 HA 0.10 0.10 0.99 -0.75 4.39 4.83 3h9dA1 THR 85 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 3h9dA1 THR 85 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 3h9dA1 VAL 86 H 0.14 0.09 0.09 -0.55 8.24 8.01 3h9dA1 VAL 86 HA -0.45 0.14 0.48 -0.75 4.13 3.55 3h9dA1 VAL 86 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 3h9dA1 VAL 86 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.81 3h9dA1 VAL 86 HG23 -0.31 0.01 0.04 -0.04 0.95 0.65 3h9dA1 LEU 87 H -0.19 0.45 0.36 -0.55 8.37 8.45 3h9dA1 LEU 87 HA -0.03 0.25 0.89 -0.75 4.35 4.71 3h9dA1 LEU 87 HB2 -0.04 -0.04 0.02 -0.04 1.64 1.53 3h9dA1 LEU 87 HB3 -0.00 -0.01 -0.12 -0.04 1.64 1.47 3h9dA1 LEU 87 HG -0.07 -0.01 -0.16 -0.04 1.64 1.36 3h9dA1 LEU 87 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 3h9dA1 LEU 87 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 3h9dA1 PRO 88 HA 0.02 0.12 0.75 -0.51 4.44 4.81 3h9dA1 PRO 88 HB2 0.02 -0.12 0.07 -0.04 2.28 2.21 3h9dA1 PRO 88 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 3h9dA1 PRO 88 HG2 0.03 -0.08 0.15 -0.04 2.03 2.09 3h9dA1 PRO 88 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 3h9dA1 PRO 88 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 3h9dA1 PRO 88 HD3 0.02 0.30 0.20 -0.04 3.65 4.12 3h9dA1 SER 89 H 0.01 0.25 0.17 -0.55 8.46 8.35 3h9dA1 SER 89 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 3h9dA1 SER 89 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 3h9dA1 SER 89 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07 3h9dA1 SER 90 H 0.01 0.02 -0.53 -0.55 8.46 7.42 3h9dA1 SER 90 HA 0.01 0.09 0.44 -0.75 4.49 4.28 3h9dA1 SER 90 HB2 0.02 0.04 -0.07 -0.04 3.95 3.89 3h9dA1 SER 90 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 3h9dA1 ALA 91 H 0.02 0.43 -0.15 -0.55 8.40 8.16 3h9dA1 ALA 91 HA 0.03 0.08 0.41 -0.75 4.34 4.10 3h9dA1 ALA 91 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 3h9dA1 GLN 92 H 0.03 0.16 0.18 -0.55 8.47 8.30 3h9dA1 GLN 92 HA 0.02 0.18 0.78 -0.75 4.36 4.59 3h9dA1 GLN 92 HB2 0.03 -0.12 0.18 -0.04 2.15 2.20 3h9dA1 GLN 92 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 3h9dA1 GLN 92 HG2 0.02 -0.02 0.09 -0.04 2.40 2.45 3h9dA1 GLN 92 HG3 0.02 0.05 0.04 -0.04 2.39 2.46 3h9dA1 GLN 92 HE21 0.01 0.03 -0.13 -0.04 6.97 6.84 3h9dA1 GLN 92 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 3h9dA1 MET 93 H 0.02 0.58 0.20 -0.55 8.47 8.72 3h9dA1 MET 93 HA 0.02 -0.02 0.25 -0.75 4.52 4.02 3h9dA1 MET 93 HB2 -0.02 0.21 0.03 -0.04 2.15 2.32 3h9dA1 MET 93 HB3 -0.07 0.02 -0.11 -0.04 2.03 1.84 3h9dA1 MET 93 HG2 0.02 -0.03 -0.65 -0.04 2.63 1.93 3h9dA1 MET 93 HG3 -0.06 0.01 -0.16 -0.04 2.56 2.31 3h9dA1 MET 93 HE3 -0.53 0.02 -0.11 -0.04 2.10 1.43 3h9dA1 ALA 94 H 0.02 0.21 -0.33 -0.55 8.40 7.75 3h9dA1 ALA 94 HA 0.07 0.07 0.31 -0.75 4.34 4.04 3h9dA1 ALA 94 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3h9dA1 ASP 95 H 0.05 0.31 -0.23 -0.55 8.40 7.98 3h9dA1 ASP 95 HA 0.05 0.15 0.77 -0.75 4.63 4.85 3h9dA1 ASP 95 HB2 0.05 0.03 0.17 -0.04 2.71 2.93 3h9dA1 ASP 95 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 3h9dA1 ILE 96 H 0.10 0.40 -0.05 -0.55 8.25 8.15 3h9dA1 ILE 96 HA 0.29 0.04 0.45 -0.75 4.18 4.21 3h9dA1 ILE 96 HB 0.10 0.16 0.07 -0.04 1.89 2.18 3h9dA1 ILE 96 HG12 0.08 0.16 -0.12 -0.04 1.49 1.57 3h9dA1 ILE 96 HG13 0.06 -0.05 -0.15 -0.04 1.21 1.03 3h9dA1 ILE 96 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.90 3h9dA1 ILE 96 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.90 3h9dA1 TYR 97 H 0.19 0.56 -0.07 -0.55 8.29 8.42 3h9dA1 TYR 97 HA 0.06 -0.00 0.28 -0.75 4.56 4.14 3h9dA1 TYR 97 HB2 -0.01 -0.01 -0.00 -0.04 3.06 2.99 3h9dA1 TYR 97 HB3 0.00 0.04 0.07 -0.04 2.98 3.04 3h9dA1 TYR 97 HD2 -0.00 -0.04 -0.10 -0.04 7.15 6.97 3h9dA1 TYR 97 HE2 -0.02 0.08 0.02 -0.04 6.85 6.89 3h9dA1 SER 98 H 0.12 0.22 -0.36 -0.55 8.46 7.89 3h9dA1 SER 98 HA -0.12 0.08 0.21 -0.75 4.49 3.91 3h9dA1 SER 98 HB2 0.01 0.00 0.06 -0.04 3.95 3.99 3h9dA1 SER 98 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 3h9dA1 LYS 99 H -0.06 0.33 -0.22 -0.55 8.42 7.92 3h9dA1 LYS 99 HA -0.18 0.07 0.58 -0.75 4.32 4.04 3h9dA1 LYS 99 HB2 -0.19 0.01 0.11 -0.04 1.87 1.75 3h9dA1 LYS 99 HB3 -0.47 0.01 0.12 -0.04 1.79 1.41 3h9dA1 LYS 99 HG2 -1.01 -0.01 -0.13 -0.04 1.46 0.27 3h9dA1 LYS 99 HG3 -0.33 -0.01 0.05 -0.04 1.46 1.14 3h9dA1 LYS 99 HD2 -0.18 -0.02 -0.00 -0.04 1.69 1.45 3h9dA1 LYS 99 HD3 -0.37 -0.03 -0.02 -0.04 1.68 1.22 3h9dA1 LYS 99 HE2 -0.28 -0.00 -0.03 -0.04 2.99 2.64 3h9dA1 LYS 99 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.73 3h9dA1 TYR 100 H 0.02 0.48 -0.13 -0.55 8.29 8.11 3h9dA1 TYR 100 HA -0.01 0.16 0.55 -0.75 4.56 4.50 3h9dA1 TYR 100 HB2 0.02 0.16 0.06 -0.04 3.06 3.26 3h9dA1 TYR 100 HB3 0.04 -0.15 0.14 -0.04 2.98 2.97 3h9dA1 TYR 100 HD2 0.02 0.04 0.03 -0.04 7.15 7.20 3h9dA1 TYR 100 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 3h9dA1 LYS 101 H -0.14 0.35 -0.19 -0.55 8.42 7.89 3h9dA1 LYS 101 HA -0.03 -0.12 0.50 -0.75 4.32 3.92 3h9dA1 LYS 101 HB2 -0.36 -0.03 -0.17 -0.04 1.87 1.27 3h9dA1 LYS 101 HB3 -0.91 0.18 0.06 -0.04 1.79 1.08 3h9dA1 LYS 101 HG2 -0.21 0.04 -0.03 -0.04 1.46 1.22 3h9dA1 LYS 101 HG3 -0.15 -0.02 -0.19 -0.04 1.46 1.06 3h9dA1 LYS 101 HD2 -0.56 -0.01 -0.08 -0.04 1.69 1.00 3h9dA1 LYS 101 HD3 -0.54 -0.03 -0.10 -0.04 1.68 0.97 3h9dA1 LYS 101 HE2 -0.09 0.05 0.01 -0.04 2.99 2.91 3h9dA1 LYS 101 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.80 3h9dA1 ASP 102 H 0.19 0.58 0.40 -0.55 8.40 9.02 3h9dA1 ASP 102 HA 0.11 0.08 0.57 -0.75 4.63 4.64 3h9dA1 ASP 102 HB2 0.42 0.03 0.22 -0.04 2.71 3.34 3h9dA1 ASP 102 HB3 0.42 -0.13 0.13 -0.04 2.70 3.08 3h9dA1 GLU 103 H 0.12 0.12 0.18 -0.55 8.60 8.48 3h9dA1 GLU 103 HA 0.11 0.18 0.47 -0.75 4.29 4.30 3h9dA1 GLU 103 HB2 0.08 0.06 0.15 -0.04 2.09 2.34 3h9dA1 GLU 103 HB3 0.18 -0.09 0.15 -0.04 1.99 2.19 3h9dA1 GLU 103 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.26 3h9dA1 GLU 103 HG3 0.49 0.03 -0.30 -0.04 2.34 2.52 3h9dA1 ASP 104 H 0.31 -0.01 -0.24 -0.55 8.40 7.92 3h9dA1 ASP 104 HA -0.02 0.15 0.49 -0.75 4.63 4.49 3h9dA1 ASP 104 HB2 0.05 -0.00 -0.11 -0.04 2.71 2.60 3h9dA1 ASP 104 HB3 0.22 -0.03 0.05 -0.04 2.70 2.91 3h9dA1 GLY 105 H 0.11 0.47 -0.53 -0.55 8.43 7.94 3h9dA1 GLY 105 HA2 0.01 0.10 0.21 -0.51 4.01 3.82 3h9dA1 GLY 105 HA3 -0.08 0.13 0.60 -0.51 4.01 4.16 3h9dA1 PHE 106 H 0.23 -0.10 -0.27 -0.55 8.34 7.65 3h9dA1 PHE 106 HA 0.06 0.36 0.70 -0.75 4.62 4.98 3h9dA1 PHE 106 HB2 0.01 -0.13 -0.05 -0.04 3.15 2.94 3h9dA1 PHE 106 HB3 -0.45 -0.03 -0.18 -0.04 3.06 2.36 3h9dA1 PHE 106 HD2 -0.03 -0.01 -0.34 -0.04 7.28 6.85 3h9dA1 PHE 106 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 3h9dA1 PHE 106 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.08 3h9dA1 LEU 107 H 0.24 0.65 0.36 -0.55 8.37 9.06 3h9dA1 LEU 107 HA 0.16 0.12 0.91 -0.75 4.35 4.78 3h9dA1 LEU 107 HB2 0.23 0.08 0.04 -0.04 1.64 1.95 3h9dA1 LEU 107 HB3 0.16 -0.00 0.15 -0.04 1.64 1.91 3h9dA1 LEU 107 HG 0.08 -0.02 -0.41 -0.04 1.64 1.25 3h9dA1 LEU 107 HD13 0.13 0.03 -0.20 -0.04 0.93 0.85 3h9dA1 LEU 107 HD23 0.06 -0.03 -0.19 -0.04 0.89 0.69 3h9dA1 TYR 108 H 0.35 0.22 0.13 -0.55 8.29 8.44 3h9dA1 TYR 108 HA 0.06 0.16 0.89 -0.75 4.56 4.90 3h9dA1 TYR 108 HB2 0.07 0.01 0.20 -0.04 3.06 3.30 3h9dA1 TYR 108 HB3 0.06 0.00 0.01 -0.04 2.98 3.02 3h9dA1 TYR 108 HD2 0.09 0.04 -0.01 -0.04 7.15 7.22 3h9dA1 TYR 108 HE2 0.17 -0.10 -0.04 -0.04 6.85 6.83 3h9dA1 MET 109 H 0.10 0.88 0.51 -0.55 8.47 9.42 3h9dA1 MET 109 HA 0.13 0.34 1.16 -0.75 4.52 5.40 3h9dA1 MET 109 HB2 0.17 -0.03 0.07 -0.04 2.15 2.32 3h9dA1 MET 109 HB3 0.18 -0.02 0.09 -0.04 2.03 2.24 3h9dA1 MET 109 HG2 0.05 0.03 -0.22 -0.04 2.63 2.45 3h9dA1 MET 109 HG3 0.03 0.05 -0.29 -0.04 2.56 2.32 3h9dA1 MET 109 HE3 0.14 -0.01 -0.14 -0.04 2.10 2.06 3h9dA1 LYS 110 H 0.21 0.46 0.37 -0.55 8.42 8.91 3h9dA1 LYS 110 HA 0.13 0.43 0.94 -0.75 4.32 5.06 3h9dA1 LYS 110 HB2 0.15 -0.10 -0.01 -0.04 1.87 1.87 3h9dA1 LYS 110 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 3h9dA1 LYS 110 HG2 0.10 -0.03 -0.35 -0.04 1.46 1.14 3h9dA1 LYS 110 HG3 0.03 -0.05 -0.11 -0.04 1.46 1.29 3h9dA1 LYS 110 HD2 0.02 0.09 -0.08 -0.04 1.69 1.68 3h9dA1 LYS 110 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.41 3h9dA1 LYS 110 HE2 0.06 0.18 -0.10 -0.04 2.99 3.08 3h9dA1 LYS 110 HE3 0.10 -0.08 -0.15 -0.04 2.99 2.82 3h9dA1 TYR 111 H -0.19 0.38 0.28 -0.55 8.29 8.20 3h9dA1 TYR 111 HA 0.25 0.37 1.00 -0.75 4.56 5.41 3h9dA1 TYR 111 HB2 0.05 0.03 0.01 -0.04 3.06 3.10 3h9dA1 TYR 111 HB3 0.07 0.02 -0.15 -0.04 2.98 2.87 3h9dA1 TYR 111 HD2 0.07 -0.04 -0.37 -0.04 7.15 6.77 3h9dA1 TYR 111 HE2 0.07 0.09 -0.29 -0.04 6.85 6.68 3h9dA1 SER 112 H 0.36 0.67 0.33 -0.55 8.46 9.28 3h9dA1 SER 112 HA 0.13 0.03 0.69 -0.75 4.49 4.58 3h9dA1 SER 112 HB2 0.10 -0.01 -0.12 -0.04 3.95 3.88 3h9dA1 SER 112 HB3 0.44 0.02 -0.04 -0.04 3.93 4.31 3h9dA1 GLY 113 H 0.12 -0.01 0.08 -0.55 8.43 8.08 3h9dA1 GLY 113 HA2 0.07 0.45 0.84 -0.51 4.01 4.87 3h9dA1 GLY 113 HA3 0.07 -0.02 0.40 -0.51 4.01 3.94 3h9dA1 GLU 114 H 0.07 0.22 0.14 -0.55 8.60 8.48 3h9dA1 GLU 114 HA 0.21 0.20 0.47 -0.75 4.29 4.42 3h9dA1 GLU 114 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 3h9dA1 GLU 114 HB3 0.09 0.06 0.09 -0.04 1.99 2.18 3h9dA1 GLU 114 HG2 0.33 0.05 -0.05 -0.04 2.34 2.62 3h9dA1 GLU 114 HG3 0.08 0.07 0.08 -0.04 2.34 2.52 3h9dA1 ALA 115 H 0.00 0.10 -0.21 -0.55 8.40 7.75 3h9dA1 ALA 115 HA -0.07 0.18 0.48 -0.75 4.34 4.17 3h9dA1 ALA 115 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 3h9dA1 THR 116 H -0.16 0.35 0.21 -0.55 8.28 8.13 3h9dA1 THR 116 HA -0.19 0.11 0.08 -0.75 4.39 3.64 3h9dA1 THR 116 HB -0.05 0.15 -0.11 -0.04 4.32 4.27 3h9dA1 THR 116 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 3h9dA1 PHE 117 H 0.03 0.39 0.11 -0.55 8.34 8.32 3h9dA1 PHE 117 HA -0.03 0.20 0.61 -0.75 4.62 4.65 3h9dA1 PHE 117 HB2 -0.09 0.04 0.19 -0.04 3.15 3.25 3h9dA1 PHE 117 HB3 -0.05 -0.06 -0.01 -0.04 3.06 2.90 3h9dA1 PHE 117 HD2 -0.09 0.18 0.01 -0.04 7.28 7.34 3h9dA1 PHE 117 HE2 -0.05 0.14 -0.11 -0.04 7.38 7.32 3h9dA1 PHE 117 HZ -0.03 0.05 -0.02 -0.04 7.32 7.27 3h9dA1 GLY 118 H 0.11 0.20 0.00 -0.55 8.43 8.20 3h9dA1 GLY 118 HA2 0.06 0.04 0.17 -0.51 4.01 3.77 3h9dA1 GLY 118 HA3 0.05 0.14 0.36 -0.51 4.01 4.04