============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 7 1.040 -14.404 15.934 46.427 -99.200 -91.000 TRP6 7 1.020 -15.191 15.293 44.301 -99.200 -91.000 PHE 8 1.000 -20.108 10.024 45.543 -99.200 -91.000 HIS 11 0.900 -18.734 18.150 47.691 -99.200 -91.000 HIS 13 0.900 -28.423 16.527 51.953 -99.200 -91.000 HIS 15 0.900 -30.806 11.026 54.057 -99.200 -91.000 TYR 17 0.840 -32.535 5.196 54.907 -99.200 -91.000 HIS 25 0.900 -41.601 4.385 49.680 -99.200 -91.000 TYR 34 0.840 -31.500 6.316 47.182 -99.200 -91.000 TYR 35 0.840 -20.716 4.222 48.672 -99.200 -91.000 TYR 57 0.840 -30.491 -10.408 50.876 -99.200 -91.000 PHE 63 1.000 -21.563 4.077 43.590 -99.200 -91.000 PHE 70 1.000 -25.296 6.422 33.644 -99.200 -91.000 TRP 79 1.040 -41.059 -1.244 46.984 -99.200 -91.000 TRP6 79 1.020 -43.162 -1.855 46.127 -99.200 -91.000 TYR 93 0.840 -30.269 9.562 38.986 -99.200 -91.000 PHE 96 1.000 -22.346 10.406 40.373 -99.200 -91.000 PHE 128 1.000 -25.316 -24.152 34.647 -99.200 -91.000 HIS 151 0.900 -22.914 -16.287 58.567 -99.200 -91.000 HIS 191 0.900 -12.895 -20.504 54.302 -99.200 -91.000 TYR 198 0.840 -25.277 -14.946 52.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hifA1 THR 7 HA 0.03 -0.03 0.14 -0.75 4.39 3.77 3hifA1 THR 7 HB 0.02 -0.10 -0.01 -0.04 4.32 4.19 3hifA1 THR 7 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 3hifA1 ASP 8 H 0.03 0.08 -0.07 -0.55 8.40 7.89 3hifA1 ASP 8 HA 0.03 0.18 0.65 -0.75 4.63 4.73 3hifA1 ASP 8 HB2 0.04 0.22 -0.22 -0.04 2.71 2.70 3hifA1 ASP 8 HB3 0.04 0.02 -0.03 -0.04 2.70 2.70 3hifA1 PRO 9 HA 0.05 0.08 0.30 -0.51 4.44 4.36 3hifA1 PRO 9 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 3hifA1 PRO 9 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 3hifA1 PRO 9 HG2 0.00 0.07 0.05 -0.04 2.03 2.10 3hifA1 PRO 9 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 3hifA1 PRO 9 HD2 0.02 0.23 0.04 -0.04 3.68 3.93 3hifA1 PRO 9 HD3 0.02 0.15 0.01 -0.04 3.65 3.79 3hifA1 THR 10 H 0.04 0.19 -0.14 -0.55 8.28 7.83 3hifA1 THR 10 HA 0.11 0.06 0.41 -0.75 4.39 4.22 3hifA1 THR 10 HB 0.05 0.06 -0.00 -0.04 4.32 4.38 3hifA1 THR 10 HG23 0.11 0.00 -0.07 -0.04 1.22 1.22 3hifA1 LEU 11 H 0.08 0.50 -0.16 -0.55 8.37 8.24 3hifA1 LEU 11 HA 0.07 0.16 0.75 -0.75 4.35 4.58 3hifA1 LEU 11 HB2 0.02 -0.13 0.03 -0.04 1.64 1.52 3hifA1 LEU 11 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 3hifA1 LEU 11 HG -0.15 -0.05 0.01 -0.04 1.64 1.40 3hifA1 LEU 11 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 3hifA1 LEU 11 HD23 -0.16 0.02 0.13 -0.04 0.89 0.84 3hifA1 GLU 12 H 0.13 0.12 -0.43 -0.55 8.60 7.87 3hifA1 GLU 12 HA 0.07 0.17 0.54 -0.75 4.29 4.32 3hifA1 GLU 12 HB2 0.06 -0.07 -0.14 -0.04 2.09 1.90 3hifA1 GLU 12 HB3 0.09 -0.01 -0.02 -0.04 1.99 2.01 3hifA1 GLU 12 HG2 0.06 -0.04 -0.12 -0.04 2.34 2.21 3hifA1 GLU 12 HG3 0.07 0.03 -0.33 -0.04 2.34 2.06 3hifA1 TRP 13 H 0.36 0.32 -0.09 -0.55 7.97 8.01 3hifA1 TRP 13 HA -0.14 0.05 0.42 -0.75 4.62 4.19 3hifA1 TRP 13 HB2 -0.01 0.09 0.15 -0.04 3.23 3.41 3hifA1 TRP 13 HB3 0.04 -0.13 0.23 -0.04 3.23 3.32 3hifA1 TRP 13 HD1 -0.10 0.01 0.01 -0.04 7.22 7.10 3hifA1 TRP 13 HE1 0.10 0.01 -0.03 -0.04 10.20 10.25 3hifA1 TRP 13 HE3 0.15 0.04 0.12 -0.04 7.59 7.85 3hifA1 TRP 13 HZ2 0.11 0.01 -0.03 -0.04 7.44 7.49 3hifA1 TRP 13 HZ3 0.13 0.05 0.06 -0.04 7.13 7.34 3hifA1 TRP 13 HH2 0.06 0.02 0.06 -0.04 7.19 7.29 3hifA1 PHE 14 H 0.60 0.19 -0.05 -0.55 8.34 8.53 3hifA1 PHE 14 HA -0.33 -0.05 0.32 -0.75 4.62 3.80 3hifA1 PHE 14 HB2 0.20 -0.05 0.15 -0.04 3.15 3.40 3hifA1 PHE 14 HB3 0.12 0.17 0.24 -0.04 3.06 3.54 3hifA1 PHE 14 HD2 0.03 0.02 -0.16 -0.04 7.28 7.14 3hifA1 PHE 14 HE2 0.34 -0.02 -0.16 -0.04 7.38 7.50 3hifA1 PHE 14 HZ -0.07 -0.02 -0.17 -0.04 7.32 7.03 3hifA1 LEU 15 H -0.34 -0.26 0.16 -0.55 8.37 7.38 3hifA1 LEU 15 HA -0.08 -0.03 0.25 -0.75 4.35 3.73 3hifA1 LEU 15 HB2 0.07 0.60 0.15 -0.04 1.64 2.41 3hifA1 LEU 15 HB3 -0.01 0.07 -0.31 -0.04 1.64 1.35 3hifA1 LEU 15 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 3hifA1 LEU 15 HD13 0.02 -0.03 0.00 -0.04 0.93 0.89 3hifA1 LEU 15 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 3hifA1 SER 16 H -0.18 0.71 0.14 -0.55 8.46 8.59 3hifA1 SER 16 HA -0.13 0.07 0.68 -0.75 4.49 4.36 3hifA1 SER 16 HB2 -0.19 -0.08 0.11 -0.04 3.95 3.75 3hifA1 SER 16 HB3 -0.12 0.01 0.19 -0.04 3.93 3.97 3hifA1 HIS 17 H -0.38 -0.18 -0.27 -0.55 8.41 7.04 3hifA1 HIS 17 HA -0.30 0.20 0.80 -0.75 4.63 4.57 3hifA1 HIS 17 HB2 -0.65 -0.08 0.06 -0.04 3.26 2.55 3hifA1 HIS 17 HB3 -0.43 -0.01 0.11 -0.04 3.20 2.83 3hifA1 HIS 17 HD2 -1.26 -0.03 -0.07 -0.04 6.97 5.56 3hifA1 HIS 17 HE1 -0.10 0.02 -0.07 -0.04 7.75 7.55 3hifA1 CYS 18 H -0.25 0.39 -0.31 -0.55 8.50 7.79 3hifA1 CYS 18 HA -0.34 -0.05 0.34 -0.75 4.58 3.78 3hifA1 CYS 18 HB2 -0.15 0.35 -0.00 -0.04 2.97 3.13 3hifA1 CYS 18 HB3 -0.27 0.15 0.42 -0.04 2.97 3.22 3hifA1 HIS 19 H -0.07 0.32 0.27 -0.55 8.41 8.39 3hifA1 HIS 19 HA -0.15 0.10 0.60 -0.75 4.63 4.43 3hifA1 HIS 19 HB2 -0.09 0.00 0.17 -0.04 3.26 3.31 3hifA1 HIS 19 HB3 -0.26 0.05 0.02 -0.04 3.20 2.97 3hifA1 HIS 19 HD2 -0.03 0.02 0.11 -0.04 6.97 7.02 3hifA1 HIS 19 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 3hifA1 ILE 20 H -0.13 0.20 0.24 -0.55 8.25 8.01 3hifA1 ILE 20 HA -0.04 0.13 0.80 -0.75 4.18 4.31 3hifA1 ILE 20 HB -0.03 -0.02 0.06 -0.04 1.89 1.86 3hifA1 ILE 20 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 3hifA1 ILE 20 HG13 -0.06 0.09 0.04 -0.04 1.21 1.24 3hifA1 ILE 20 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.69 3hifA1 ILE 20 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 3hifA1 HIS 21 H 0.13 0.56 0.16 -0.55 8.41 8.72 3hifA1 HIS 21 HA -0.04 0.15 0.99 -0.75 4.63 4.97 3hifA1 HIS 21 HB2 0.17 0.03 0.09 -0.04 3.26 3.51 3hifA1 HIS 21 HB3 -0.37 0.09 0.02 -0.04 3.20 2.89 3hifA1 HIS 21 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.85 3hifA1 HIS 21 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 3hifA1 LYS 22 H -0.05 0.14 0.17 -0.55 8.42 8.13 3hifA1 LYS 22 HA 0.06 0.14 0.82 -0.75 4.32 4.59 3hifA1 LYS 22 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.86 3hifA1 LYS 22 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 3hifA1 LYS 22 HG2 0.03 0.01 -0.08 -0.04 1.46 1.37 3hifA1 LYS 22 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 3hifA1 LYS 22 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3hifA1 LYS 22 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 3hifA1 LYS 22 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3hifA1 LYS 22 HE3 0.02 0.00 -0.06 -0.04 2.99 2.90 3hifA1 TYR 23 H 0.15 0.40 0.21 -0.55 8.29 8.49 3hifA1 TYR 23 HA 0.02 0.20 0.90 -0.75 4.56 4.93 3hifA1 TYR 23 HB2 0.01 -0.00 0.15 -0.04 3.06 3.18 3hifA1 TYR 23 HB3 -0.00 0.08 -0.02 -0.04 2.98 2.99 3hifA1 TYR 23 HD2 0.03 0.08 -0.13 -0.04 7.15 7.08 3hifA1 TYR 23 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 3hifA1 PRO 24 HA 0.04 -0.02 0.62 -0.51 4.44 4.57 3hifA1 PRO 24 HB2 0.03 0.14 -0.02 -0.04 2.28 2.39 3hifA1 PRO 24 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3hifA1 PRO 24 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 3hifA1 PRO 24 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 3hifA1 PRO 24 HD2 0.07 0.14 0.23 -0.04 3.68 4.08 3hifA1 PRO 24 HD3 -0.00 0.13 0.05 -0.04 3.65 3.78 3hifA1 SER 25 H 0.03 0.00 0.08 -0.55 8.46 8.02 3hifA1 SER 25 HA 0.02 0.14 -0.09 -0.75 4.49 3.81 3hifA1 SER 25 HB2 0.01 0.41 0.11 -0.04 3.95 4.44 3hifA1 SER 25 HB3 0.01 -0.29 0.03 -0.04 3.93 3.64 3hifA1 LYS 26 H -0.01 1.17 0.36 -0.55 8.42 9.39 3hifA1 LYS 26 HA -0.03 -0.04 0.33 -0.75 4.32 3.83 3hifA1 LYS 26 HB2 -0.00 0.25 -0.28 -0.04 1.87 1.80 3hifA1 LYS 26 HB3 -0.01 -0.07 0.19 -0.04 1.79 1.86 3hifA1 LYS 26 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 3hifA1 LYS 26 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 3hifA1 LYS 26 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3hifA1 LYS 26 HD3 -0.01 0.06 -0.07 -0.04 1.68 1.62 3hifA1 LYS 26 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3hifA1 LYS 26 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3hifA1 SER 27 H 0.02 0.40 -0.25 -0.55 8.46 8.09 3hifA1 SER 27 HA 0.03 0.09 0.90 -0.75 4.49 4.76 3hifA1 SER 27 HB2 0.10 -0.01 0.03 -0.04 3.95 4.03 3hifA1 SER 27 HB3 0.06 0.00 0.00 -0.04 3.93 3.95 3hifA1 THR 28 H 0.03 0.14 0.14 -0.55 8.28 8.04 3hifA1 THR 28 HA -0.08 -0.04 0.59 -0.75 4.39 4.10 3hifA1 THR 28 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 3hifA1 THR 28 HG23 -0.20 0.09 -0.26 -0.04 1.22 0.81 3hifA1 LEU 29 H -0.19 0.25 0.08 -0.55 8.37 7.96 3hifA1 LEU 29 HA -0.18 0.21 0.78 -0.75 4.35 4.40 3hifA1 LEU 29 HB2 -0.38 -0.11 -0.05 -0.04 1.64 1.06 3hifA1 LEU 29 HB3 -0.54 -0.01 -0.15 -0.04 1.64 0.90 3hifA1 LEU 29 HG -1.46 0.08 -0.12 -0.04 1.64 0.10 3hifA1 LEU 29 HD13 -0.46 0.03 -0.22 -0.04 0.93 0.24 3hifA1 LEU 29 HD23 -0.66 -0.01 -0.17 -0.04 0.89 0.00 3hifA1 ILE 30 H -0.20 0.13 0.14 -0.55 8.25 7.77 3hifA1 ILE 30 HA -0.17 0.24 0.93 -0.75 4.18 4.43 3hifA1 ILE 30 HB -0.12 -0.10 -0.07 -0.04 1.89 1.56 3hifA1 ILE 30 HG12 -0.40 -0.09 -0.15 -0.04 1.49 0.81 3hifA1 ILE 30 HG13 -0.29 -0.01 -0.14 -0.04 1.21 0.73 3hifA1 ILE 30 HG23 -0.07 0.07 -0.11 -0.04 0.93 0.78 3hifA1 ILE 30 HD13 -0.63 0.04 -0.64 -0.04 0.88 -0.38 3hifA1 HIS 31 H -0.06 0.18 0.06 -0.55 8.41 8.05 3hifA1 HIS 31 HA -0.16 0.12 0.77 -0.75 4.63 4.60 3hifA1 HIS 31 HB2 -0.10 0.07 -0.04 -0.04 3.26 3.15 3hifA1 HIS 31 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 3hifA1 HIS 31 HD2 0.34 -0.02 -0.05 -0.04 6.97 7.19 3hifA1 HIS 31 HE1 0.05 0.06 -0.10 -0.04 7.75 7.72 3hifA1 GLN 32 H -1.39 0.11 0.12 -0.55 8.47 6.76 3hifA1 GLN 32 HA -0.67 0.11 0.43 -0.75 4.36 3.48 3hifA1 GLN 32 HB2 -2.12 0.09 0.16 -0.04 2.15 0.25 3hifA1 GLN 32 HB3 -0.81 0.01 0.07 -0.04 2.02 1.25 3hifA1 GLN 32 HG2 -0.28 0.02 -0.08 -0.04 2.40 2.01 3hifA1 GLN 32 HG3 -0.36 -0.13 0.16 -0.04 2.39 2.02 3hifA1 GLN 32 HE21 0.02 0.06 0.05 -0.04 6.97 7.06 3hifA1 GLN 32 HE22 -0.07 -0.06 0.06 -0.04 7.69 7.57 3hifA1 GLY 33 H -0.23 0.05 -0.08 -0.55 8.43 7.63 3hifA1 GLY 33 HA2 -0.10 -0.09 0.10 -0.51 4.01 3.42 3hifA1 GLY 33 HA3 -0.11 0.14 0.25 -0.51 4.01 3.78 3hifA1 GLU 34 H -0.13 0.18 -0.62 -0.55 8.60 7.48 3hifA1 GLU 34 HA -0.05 0.40 2.20 -0.75 4.29 6.09 3hifA1 GLU 34 HB2 -0.06 0.07 -0.04 -0.04 2.09 2.03 3hifA1 GLU 34 HB3 -0.01 0.07 -0.26 -0.04 1.99 1.76 3hifA1 GLU 34 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 3hifA1 GLU 34 HG3 -0.01 0.03 -0.22 -0.04 2.34 2.10 3hifA1 LYS 35 H -0.02 -0.07 -0.06 -0.55 8.42 7.72 3hifA1 LYS 35 HA -0.01 0.01 0.28 -0.75 4.32 3.84 3hifA1 LYS 35 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 3hifA1 LYS 35 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 3hifA1 LYS 35 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 3hifA1 LYS 35 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 3hifA1 LYS 35 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 3hifA1 LYS 35 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 3hifA1 LYS 35 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3hifA1 LYS 35 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3hifA1 ALA 36 H 0.03 0.17 0.03 -0.55 8.40 8.09 3hifA1 ALA 36 HA -0.01 0.05 0.43 -0.75 4.34 4.05 3hifA1 ALA 36 HB3 0.16 0.04 0.01 -0.04 1.41 1.58 3hifA1 GLU 37 H -0.26 0.21 0.24 -0.55 8.60 8.24 3hifA1 GLU 37 HA -0.64 0.12 0.65 -0.75 4.29 3.68 3hifA1 GLU 37 HB2 -0.17 0.09 0.01 -0.04 2.09 1.97 3hifA1 GLU 37 HB3 -0.18 -0.17 0.22 -0.04 1.99 1.82 3hifA1 GLU 37 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 3hifA1 GLU 37 HG3 -0.06 0.02 -0.92 -0.04 2.34 1.34 3hifA1 THR 38 H -0.67 0.29 0.12 -0.55 8.28 7.47 3hifA1 THR 38 HA -0.52 0.24 0.55 -0.75 4.39 3.91 3hifA1 THR 38 HB -0.95 -0.03 -0.24 -0.04 4.32 3.06 3hifA1 THR 38 HG23 -0.46 0.21 -0.06 -0.04 1.22 0.87 3hifA1 LEU 39 H 0.18 0.20 -0.03 -0.55 8.37 8.17 3hifA1 LEU 39 HA 0.08 0.20 0.34 -0.75 4.35 4.21 3hifA1 LEU 39 HB2 0.17 -0.03 0.05 -0.04 1.64 1.79 3hifA1 LEU 39 HB3 -0.22 0.29 0.33 -0.04 1.64 2.00 3hifA1 LEU 39 HG -0.19 -0.04 -0.07 -0.04 1.64 1.30 3hifA1 LEU 39 HD13 -0.19 0.02 -0.01 -0.04 0.93 0.71 3hifA1 LEU 39 HD23 -0.50 0.01 -0.09 -0.04 0.89 0.26 3hifA1 TYR 40 H 0.36 0.06 0.18 -0.55 8.29 8.34 3hifA1 TYR 40 HA 0.14 0.33 1.03 -0.75 4.56 5.31 3hifA1 TYR 40 HB2 0.06 -0.11 -0.09 -0.04 3.06 2.88 3hifA1 TYR 40 HB3 0.08 0.10 -0.11 -0.04 2.98 3.01 3hifA1 TYR 40 HD2 0.07 -0.04 -0.24 -0.04 7.15 6.90 3hifA1 TYR 40 HE2 0.01 0.10 -0.26 -0.04 6.85 6.66 3hifA1 TYR 41 H 0.36 1.08 0.29 -0.55 8.29 9.48 3hifA1 TYR 41 HA 0.14 0.37 0.99 -0.75 4.56 5.31 3hifA1 TYR 41 HB2 0.46 -0.03 -0.14 -0.04 3.06 3.31 3hifA1 TYR 41 HB3 0.27 -0.03 0.04 -0.04 2.98 3.22 3hifA1 TYR 41 HD2 -0.46 -0.08 -0.28 -0.04 7.15 6.29 3hifA1 TYR 41 HE2 -0.26 0.01 -0.15 -0.04 6.85 6.42 3hifA1 ILE 42 H -0.35 0.68 0.17 -0.55 8.25 8.21 3hifA1 ILE 42 HA -0.03 0.08 0.55 -0.75 4.18 4.03 3hifA1 ILE 42 HB -0.25 0.02 -0.04 -0.04 1.89 1.57 3hifA1 ILE 42 HG12 -0.07 -0.02 -0.26 -0.04 1.49 1.10 3hifA1 ILE 42 HG13 -0.10 0.05 -0.16 -0.04 1.21 0.96 3hifA1 ILE 42 HG23 -0.07 -0.01 -0.54 -0.04 0.93 0.27 3hifA1 ILE 42 HD13 -0.08 0.03 -0.34 -0.04 0.88 0.44 3hifA1 VAL 43 H 0.07 0.50 0.48 -0.55 8.24 8.73 3hifA1 VAL 43 HA 0.16 0.07 0.58 -0.75 4.13 4.19 3hifA1 VAL 43 HB 0.11 0.04 0.10 -0.04 2.12 2.33 3hifA1 VAL 43 HG13 0.11 -0.01 -0.03 -0.04 0.97 1.01 3hifA1 VAL 43 HG23 0.26 0.00 0.04 -0.04 0.95 1.21 3hifA1 LYS 44 H 0.01 0.32 0.06 -0.55 8.42 8.26 3hifA1 LYS 44 HA -0.01 0.08 0.68 -0.75 4.32 4.32 3hifA1 LYS 44 HB2 0.03 0.14 -0.26 -0.04 1.87 1.75 3hifA1 LYS 44 HB3 0.03 -0.12 0.06 -0.04 1.79 1.72 3hifA1 LYS 44 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 3hifA1 LYS 44 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 3hifA1 LYS 44 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 3hifA1 LYS 44 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3hifA1 LYS 44 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3hifA1 LYS 44 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3hifA1 GLY 45 H -0.02 0.16 0.18 -0.55 8.43 8.21 3hifA1 GLY 45 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 3hifA1 GLY 45 HA3 -0.00 0.18 0.78 -0.51 4.01 4.47 3hifA1 SER 46 H -0.01 0.26 0.16 -0.55 8.46 8.33 3hifA1 SER 46 HA -0.02 0.29 0.88 -0.75 4.49 4.88 3hifA1 SER 46 HB2 0.05 0.14 0.05 -0.04 3.95 4.15 3hifA1 SER 46 HB3 -0.03 0.02 -0.17 -0.04 3.93 3.71 3hifA1 VAL 47 H -0.01 0.75 0.39 -0.55 8.24 8.82 3hifA1 VAL 47 HA -0.06 -0.02 1.16 -0.75 4.13 4.46 3hifA1 VAL 47 HB -0.12 0.07 0.14 -0.04 2.12 2.16 3hifA1 VAL 47 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.54 3hifA1 VAL 47 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 3hifA1 ALA 48 H -0.12 0.67 0.38 -0.55 8.40 8.78 3hifA1 ALA 48 HA -0.32 0.23 0.98 -0.75 4.34 4.47 3hifA1 ALA 48 HB3 -0.31 0.02 -0.00 -0.04 1.41 1.07 3hifA1 VAL 49 H -0.16 0.17 0.03 -0.55 8.24 7.73 3hifA1 VAL 49 HA -0.02 0.28 0.82 -0.75 4.13 4.45 3hifA1 VAL 49 HB -0.03 -0.09 0.21 -0.04 2.12 2.16 3hifA1 VAL 49 HG13 0.03 0.07 0.03 -0.04 0.97 1.05 3hifA1 VAL 49 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 3hifA1 LEU 50 H 0.02 0.09 -0.10 -0.55 8.37 7.84 3hifA1 LEU 50 HA -0.05 0.22 0.68 -0.75 4.35 4.45 3hifA1 LEU 50 HB2 -0.19 -0.10 -0.08 -0.04 1.64 1.22 3hifA1 LEU 50 HB3 -0.18 0.01 0.04 -0.04 1.64 1.47 3hifA1 LEU 50 HG -0.15 -0.02 -0.19 -0.04 1.64 1.24 3hifA1 LEU 50 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.63 3hifA1 LEU 50 HD23 -0.13 0.07 -0.14 -0.04 0.89 0.66 3hifA1 ILE 51 H -0.05 0.52 0.04 -0.55 8.25 8.21 3hifA1 ILE 51 HA 0.40 -0.02 0.40 -0.75 4.18 4.22 3hifA1 ILE 51 HB 0.13 -0.07 -0.03 -0.04 1.89 1.88 3hifA1 ILE 51 HG12 0.03 0.23 -0.35 -0.04 1.49 1.36 3hifA1 ILE 51 HG13 0.04 -0.13 -0.30 -0.04 1.21 0.78 3hifA1 ILE 51 HG23 0.12 0.01 -0.30 -0.04 0.93 0.72 3hifA1 ILE 51 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 3hifA1 LYS 52 H 0.32 0.23 0.13 -0.55 8.42 8.55 3hifA1 LYS 52 HA -0.06 -0.03 0.86 -0.75 4.32 4.34 3hifA1 LYS 52 HB2 0.18 -0.04 0.13 -0.04 1.87 2.10 3hifA1 LYS 52 HB3 0.17 0.08 0.07 -0.04 1.79 2.07 3hifA1 LYS 52 HG2 0.06 0.08 0.05 -0.04 1.46 1.61 3hifA1 LYS 52 HG3 0.01 0.04 0.02 -0.04 1.46 1.48 3hifA1 LYS 52 HD2 -0.14 -0.28 0.17 -0.04 1.69 1.40 3hifA1 LYS 52 HD3 -0.24 0.03 0.05 -0.04 1.68 1.48 3hifA1 LYS 52 HE2 -0.02 0.07 0.06 -0.04 2.99 3.06 3hifA1 LYS 52 HE3 -0.04 -0.02 0.13 -0.04 2.99 3.02 3hifA1 ASP 53 H 0.01 -0.04 -0.14 -0.55 8.40 7.68 3hifA1 ASP 53 HA 0.04 0.18 0.58 -0.75 4.63 4.67 3hifA1 ASP 53 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 3hifA1 ASP 53 HB3 0.01 0.08 -0.13 -0.04 2.70 2.61 3hifA1 GLU 54 H 0.02 0.10 0.06 -0.55 8.60 8.23 3hifA1 GLU 54 HA 0.02 0.03 0.52 -0.75 4.29 4.12 3hifA1 GLU 54 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 3hifA1 GLU 54 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3hifA1 GLU 54 HG2 0.02 -0.04 0.10 -0.04 2.34 2.37 3hifA1 GLU 54 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 3hifA1 GLU 55 H 0.02 0.08 0.16 -0.55 8.60 8.32 3hifA1 GLU 55 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 3hifA1 GLU 55 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 3hifA1 GLU 55 HB3 0.01 -0.07 -0.20 -0.04 1.99 1.69 3hifA1 GLU 55 HG2 0.00 0.87 0.48 -0.04 2.34 3.65 3hifA1 GLU 55 HG3 -0.00 -3.84 0.55 -0.04 2.34 -0.99 3hifA1 GLY 56 H -0.00 0.36 0.25 -0.55 8.43 8.49 3hifA1 GLY 56 HA2 -0.01 0.07 0.49 -0.51 4.01 4.05 3hifA1 GLY 56 HA3 -0.02 0.02 0.31 -0.51 4.01 3.82 3hifA1 LYS 57 H -0.06 -0.08 0.25 -0.55 8.42 7.98 3hifA1 LYS 57 HA -0.04 0.08 0.33 -0.75 4.32 3.94 3hifA1 LYS 57 HB2 -0.02 -0.08 -0.39 -0.04 1.87 1.34 3hifA1 LYS 57 HB3 -0.02 -0.03 0.21 -0.04 1.79 1.91 3hifA1 LYS 57 HG2 -0.01 -0.06 0.24 -0.04 1.46 1.58 3hifA1 LYS 57 HG3 -0.01 -0.09 0.17 -0.04 1.46 1.49 3hifA1 LYS 57 HD2 -0.02 -0.22 -0.39 -0.04 1.69 1.02 3hifA1 LYS 57 HD3 -0.02 0.70 -0.12 -0.04 1.68 2.21 3hifA1 LYS 57 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 3hifA1 LYS 57 HE3 -0.01 -0.02 0.07 -0.04 2.99 2.98 3hifA1 GLU 58 H -0.10 -0.13 0.24 -0.55 8.60 8.06 3hifA1 GLU 58 HA -0.17 0.08 0.32 -0.75 4.29 3.77 3hifA1 GLU 58 HB2 -0.09 0.20 -0.09 -0.04 2.09 2.07 3hifA1 GLU 58 HB3 -0.13 -0.02 0.21 -0.04 1.99 2.01 3hifA1 GLU 58 HG2 -0.22 -0.03 0.03 -0.04 2.34 2.08 3hifA1 GLU 58 HG3 -0.12 -0.06 -0.13 -0.04 2.34 2.00 3hifA1 MET 59 H -0.03 -0.16 -0.31 -0.55 8.47 7.42 3hifA1 MET 59 HA -0.02 -0.11 0.08 -0.75 4.52 3.72 3hifA1 MET 59 HB2 -0.01 -0.20 0.05 -0.04 2.15 1.94 3hifA1 MET 59 HB3 -0.00 0.02 0.07 -0.04 2.03 2.07 3hifA1 MET 59 HG2 0.00 0.14 -0.03 -0.04 2.63 2.71 3hifA1 MET 59 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 3hifA1 MET 59 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 3hifA1 ILE 60 H -0.03 -0.06 0.13 -0.55 8.25 7.75 3hifA1 ILE 60 HA -0.08 0.01 0.49 -0.75 4.18 3.85 3hifA1 ILE 60 HB -0.03 -0.00 0.08 -0.04 1.89 1.90 3hifA1 ILE 60 HG12 -0.14 -0.01 0.03 -0.04 1.49 1.33 3hifA1 ILE 60 HG13 -0.11 0.01 0.03 -0.04 1.21 1.10 3hifA1 ILE 60 HG23 -0.18 0.05 0.09 -0.04 0.93 0.85 3hifA1 ILE 60 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.84 3hifA1 LEU 61 H -0.09 -0.08 0.25 -0.55 8.37 7.90 3hifA1 LEU 61 HA 0.00 0.09 0.76 -0.75 4.35 4.46 3hifA1 LEU 61 HB2 -0.00 0.22 -0.16 -0.04 1.64 1.66 3hifA1 LEU 61 HB3 -0.00 -0.16 0.03 -0.04 1.64 1.46 3hifA1 LEU 61 HG 0.02 0.07 -0.07 -0.04 1.64 1.62 3hifA1 LEU 61 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 3hifA1 LEU 61 HD23 0.02 -0.03 0.05 -0.04 0.89 0.90 3hifA1 SER 62 H -0.12 0.07 0.35 -0.55 8.46 8.21 3hifA1 SER 62 HA 0.04 0.30 0.68 -0.75 4.49 4.75 3hifA1 SER 62 HB2 0.02 0.19 0.01 -0.04 3.95 4.13 3hifA1 SER 62 HB3 -0.02 -0.12 0.00 -0.04 3.93 3.76 3hifA1 TYR 63 H 0.08 0.23 0.08 -0.55 8.29 8.13 3hifA1 TYR 63 HA -0.03 0.21 0.85 -0.75 4.56 4.83 3hifA1 TYR 63 HB2 -0.00 0.10 0.06 -0.04 3.06 3.17 3hifA1 TYR 63 HB3 -0.06 -0.03 0.09 -0.04 2.98 2.94 3hifA1 TYR 63 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 3hifA1 TYR 63 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.72 3hifA1 LEU 64 H 0.00 0.22 0.17 -0.55 8.37 8.22 3hifA1 LEU 64 HA 0.01 0.23 0.97 -0.75 4.35 4.81 3hifA1 LEU 64 HB2 -0.03 -0.10 0.04 -0.04 1.64 1.51 3hifA1 LEU 64 HB3 -0.03 0.08 0.01 -0.04 1.64 1.65 3hifA1 LEU 64 HG -0.00 -0.13 -0.09 -0.04 1.64 1.38 3hifA1 LEU 64 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 3hifA1 LEU 64 HD23 0.02 0.06 -0.04 -0.04 0.89 0.89 3hifA1 ASN 65 H -0.04 0.20 0.14 -0.55 8.53 8.29 3hifA1 ASN 65 HA -0.05 0.21 1.11 -0.75 4.76 5.27 3hifA1 ASN 65 HB2 -0.05 0.08 0.04 -0.04 2.88 2.91 3hifA1 ASN 65 HB3 -0.05 -0.07 0.20 -0.04 2.79 2.83 3hifA1 ASN 65 HD21 -0.10 0.04 -0.06 -0.04 7.03 6.86 3hifA1 ASN 65 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 3hifA1 GLN 66 H -0.06 0.24 0.18 -0.55 8.47 8.28 3hifA1 GLN 66 HA -0.15 0.05 0.21 -0.75 4.36 3.72 3hifA1 GLN 66 HB2 -0.04 -0.18 0.13 -0.04 2.15 2.01 3hifA1 GLN 66 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 3hifA1 GLN 66 HG2 -0.04 0.00 -0.21 -0.04 2.40 2.12 3hifA1 GLN 66 HG3 -0.03 0.25 -0.14 -0.04 2.39 2.43 3hifA1 GLN 66 HE21 0.01 -0.05 0.03 -0.04 6.97 6.93 3hifA1 GLN 66 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 3hifA1 GLY 67 H -0.44 0.67 0.33 -0.55 8.43 8.44 3hifA1 GLY 67 HA2 -0.31 -0.02 0.32 -0.51 4.01 3.50 3hifA1 GLY 67 HA3 -0.13 0.07 0.59 -0.51 4.01 4.03 3hifA1 ASP 68 H -0.55 0.12 0.16 -0.55 8.40 7.58 3hifA1 ASP 68 HA -0.27 0.18 1.03 -0.75 4.63 4.82 3hifA1 ASP 68 HB2 -0.16 0.01 0.02 -0.04 2.71 2.54 3hifA1 ASP 68 HB3 -0.08 0.03 0.00 -0.04 2.70 2.61 3hifA1 PHE 69 H -0.02 0.16 0.20 -0.55 8.34 8.12 3hifA1 PHE 69 HA 0.12 0.40 1.08 -0.75 4.62 5.47 3hifA1 PHE 69 HB2 0.08 -0.04 0.10 -0.04 3.15 3.25 3hifA1 PHE 69 HB3 0.09 0.01 0.09 -0.04 3.06 3.21 3hifA1 PHE 69 HD2 0.17 0.06 0.00 -0.04 7.28 7.47 3hifA1 PHE 69 HE2 -0.01 0.05 -0.50 -0.04 7.38 6.87 3hifA1 PHE 69 HZ -0.17 -0.02 -0.14 -0.04 7.32 6.94 3hifA1 ILE 70 H 0.32 0.44 0.32 -0.55 8.25 8.79 3hifA1 ILE 70 HA 0.13 0.23 0.93 -0.75 4.18 4.71 3hifA1 ILE 70 HB 0.43 -0.17 0.03 -0.04 1.89 2.14 3hifA1 ILE 70 HG12 0.15 0.10 -0.36 -0.04 1.49 1.34 3hifA1 ILE 70 HG13 -0.05 0.01 -0.19 -0.04 1.21 0.94 3hifA1 ILE 70 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 3hifA1 ILE 70 HD13 -0.02 0.05 -0.26 -0.04 0.88 0.62 3hifA1 GLY 71 H 0.11 0.21 0.13 -0.55 8.43 8.34 3hifA1 GLY 71 HA2 0.12 0.04 0.41 -0.51 4.01 4.07 3hifA1 GLY 71 HA3 0.16 0.12 0.45 -0.51 4.01 4.23 3hifA1 GLU 72 H 0.14 0.15 -0.22 -0.55 8.60 8.13 3hifA1 GLU 72 HA 0.12 0.14 0.68 -0.75 4.29 4.48 3hifA1 GLU 72 HB2 0.15 0.03 0.05 -0.04 2.09 2.28 3hifA1 GLU 72 HB3 0.14 0.03 -0.03 -0.04 1.99 2.08 3hifA1 GLU 72 HG2 0.12 0.02 -0.17 -0.04 2.34 2.26 3hifA1 GLU 72 HG3 0.14 0.08 -0.07 -0.04 2.34 2.45 3hifA1 LEU 73 H 0.13 -0.02 -0.15 -0.55 8.37 7.78 3hifA1 LEU 73 HA 0.14 0.13 0.43 -0.75 4.35 4.29 3hifA1 LEU 73 HB2 0.08 -0.05 0.04 -0.04 1.64 1.67 3hifA1 LEU 73 HB3 0.07 0.10 -0.02 -0.04 1.64 1.75 3hifA1 LEU 73 HG 0.03 0.05 0.00 -0.04 1.64 1.69 3hifA1 LEU 73 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 3hifA1 LEU 73 HD23 0.04 0.02 -0.00 -0.04 0.89 0.90 3hifA1 GLY 74 H 0.16 -0.01 -0.36 -0.55 8.43 7.68 3hifA1 GLY 74 HA2 0.11 0.17 0.31 -0.51 4.01 4.08 3hifA1 GLY 74 HA3 0.28 -0.04 0.13 -0.51 4.01 3.87 3hifA1 LEU 75 H -0.28 0.07 -0.49 -0.55 8.37 7.13 3hifA1 LEU 75 HA -2.78 -0.08 0.16 -0.75 4.35 0.90 3hifA1 LEU 75 HB2 -0.64 -0.05 0.05 -0.04 1.64 0.96 3hifA1 LEU 75 HB3 -0.70 0.15 0.03 -0.04 1.64 1.07 3hifA1 LEU 75 HG -0.98 0.01 -0.29 -0.04 1.64 0.34 3hifA1 LEU 75 HD13 -0.31 -0.00 0.01 -0.04 0.93 0.58 3hifA1 LEU 75 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 3hifA1 PHE 76 H 0.18 0.16 -0.38 -0.55 8.34 7.75 3hifA1 PHE 76 HA -0.10 0.00 0.66 -0.75 4.62 4.43 3hifA1 PHE 76 HB2 -0.05 0.06 -0.00 -0.04 3.15 3.12 3hifA1 PHE 76 HB3 -0.04 -0.07 0.02 -0.04 3.06 2.93 3hifA1 PHE 76 HD2 -0.06 0.06 0.00 -0.04 7.28 7.24 3hifA1 PHE 76 HE2 -0.02 0.05 -0.01 -0.04 7.38 7.35 3hifA1 PHE 76 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3hifA1 GLU 77 H 0.06 -0.00 0.07 -0.55 8.60 8.18 3hifA1 GLU 77 HA 0.04 -0.13 0.41 -0.75 4.29 3.86 3hifA1 GLU 77 HB2 0.05 -0.11 -0.00 -0.04 2.09 1.98 3hifA1 GLU 77 HB3 0.07 0.41 -0.12 -0.04 1.99 2.31 3hifA1 GLU 77 HG2 0.04 0.03 -0.23 -0.04 2.34 2.15 3hifA1 GLU 77 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.21 3hifA1 GLU 78 H 0.02 -0.01 0.12 -0.55 8.60 8.19 3hifA1 GLU 78 HA 0.04 0.13 0.37 -0.75 4.29 4.07 3hifA1 GLU 78 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3hifA1 GLU 78 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 3hifA1 GLU 78 HG2 0.02 -0.06 0.13 -0.04 2.34 2.38 3hifA1 GLU 78 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 3hifA1 GLY 79 H 0.05 0.15 0.16 -0.55 8.43 8.24 3hifA1 GLY 79 HA2 0.03 -0.02 0.35 -0.51 4.01 3.85 3hifA1 GLY 79 HA3 0.03 0.12 0.85 -0.51 4.01 4.49 3hifA1 GLN 80 H 0.03 0.16 0.08 -0.55 8.47 8.19 3hifA1 GLN 80 HA 0.03 0.02 0.31 -0.75 4.36 3.96 3hifA1 GLN 80 HB2 0.08 0.39 -0.14 -0.04 2.15 2.44 3hifA1 GLN 80 HB3 0.07 -0.16 -0.17 -0.04 2.02 1.71 3hifA1 GLN 80 HG2 0.08 0.35 -0.13 -0.04 2.40 2.67 3hifA1 GLN 80 HG3 0.09 -0.16 -0.02 -0.04 2.39 2.26 3hifA1 GLN 80 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.88 3hifA1 GLN 80 HE22 0.06 -0.05 -0.12 -0.04 7.69 7.54 3hifA1 GLU 81 H 0.01 0.25 -0.10 -0.55 8.60 8.22 3hifA1 GLU 81 HA -0.01 0.06 0.65 -0.75 4.29 4.23 3hifA1 GLU 81 HB2 -0.02 0.15 -0.01 -0.04 2.09 2.17 3hifA1 GLU 81 HB3 0.00 -0.19 0.30 -0.04 1.99 2.06 3hifA1 GLU 81 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 3hifA1 GLU 81 HG3 -0.01 -0.03 0.26 -0.04 2.34 2.52 3hifA1 ARG 82 H -0.05 -0.13 0.12 -0.55 8.46 7.85 3hifA1 ARG 82 HA -0.01 0.50 0.25 -0.75 4.34 4.33 3hifA1 ARG 82 HB2 0.00 0.31 0.40 -0.04 1.90 2.57 3hifA1 ARG 82 HB3 -0.03 -0.31 0.20 -0.04 1.80 1.61 3hifA1 ARG 82 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.50 3hifA1 ARG 82 HG3 -0.10 0.01 -0.04 -0.04 1.67 1.50 3hifA1 ARG 82 HD2 -0.03 0.06 0.06 -0.04 3.22 3.27 3hifA1 ARG 82 HD3 0.02 0.11 0.12 -0.04 3.22 3.44 3hifA1 SER 83 H -0.06 -0.05 0.20 -0.55 8.46 8.00 3hifA1 SER 83 HA -0.17 -0.09 0.41 -0.75 4.49 3.88 3hifA1 SER 83 HB2 -0.06 0.01 0.18 -0.04 3.95 4.05 3hifA1 SER 83 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.97 3hifA1 ALA 84 H -0.07 0.17 0.28 -0.55 8.40 8.24 3hifA1 ALA 84 HA 0.05 0.08 0.39 -0.75 4.34 4.11 3hifA1 ALA 84 HB3 -0.01 0.04 0.25 -0.04 1.41 1.66 3hifA1 TRP 85 H 0.10 0.29 0.20 -0.55 7.97 8.01 3hifA1 TRP 85 HA -0.06 0.11 0.10 -0.75 4.62 4.01 3hifA1 TRP 85 HB2 -0.03 0.15 -0.56 -0.04 3.23 2.75 3hifA1 TRP 85 HB3 -0.06 -0.17 -0.21 -0.04 3.23 2.75 3hifA1 TRP 85 HD1 -0.11 0.10 0.31 -0.04 7.22 7.48 3hifA1 TRP 85 HE1 0.07 0.01 0.08 -0.04 10.20 10.32 3hifA1 TRP 85 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.51 3hifA1 TRP 85 HZ2 0.07 0.05 0.05 -0.04 7.44 7.56 3hifA1 TRP 85 HZ3 0.01 -0.02 0.07 -0.04 7.13 7.15 3hifA1 TRP 85 HH2 0.02 0.04 0.04 -0.04 7.19 7.24 3hifA1 VAL 86 H 0.43 0.59 0.29 -0.55 8.24 9.00 3hifA1 VAL 86 HA -0.02 0.28 0.78 -0.75 4.13 4.41 3hifA1 VAL 86 HB -0.15 -0.23 0.10 -0.04 2.12 1.80 3hifA1 VAL 86 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 3hifA1 VAL 86 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.58 3hifA1 ARG 87 H -0.10 0.49 0.37 -0.55 8.46 8.66 3hifA1 ARG 87 HA -0.11 0.09 0.72 -0.75 4.34 4.28 3hifA1 ARG 87 HB2 -0.12 0.01 -0.17 -0.04 1.90 1.57 3hifA1 ARG 87 HB3 -0.11 0.01 -0.05 -0.04 1.80 1.61 3hifA1 ARG 87 HG2 -0.06 0.07 -0.22 -0.04 1.67 1.41 3hifA1 ARG 87 HG3 -0.07 0.01 -0.50 -0.04 1.67 1.07 3hifA1 ARG 87 HD2 -0.09 -0.01 -0.13 -0.04 3.22 2.95 3hifA1 ARG 87 HD3 -0.06 0.07 -0.05 -0.04 3.22 3.14 3hifA1 ALA 88 H -0.07 0.46 0.05 -0.55 8.40 8.30 3hifA1 ALA 88 HA -0.08 0.07 0.99 -0.75 4.34 4.57 3hifA1 ALA 88 HB3 -0.03 0.10 0.05 -0.04 1.41 1.49 3hifA1 LYS 89 H -0.02 0.22 0.23 -0.55 8.42 8.29 3hifA1 LYS 89 HA 0.00 0.05 0.53 -0.75 4.32 4.14 3hifA1 LYS 89 HB2 0.06 -0.02 -0.04 -0.04 1.87 1.84 3hifA1 LYS 89 HB3 0.06 -0.07 0.06 -0.04 1.79 1.80 3hifA1 LYS 89 HG2 0.15 0.04 -0.03 -0.04 1.46 1.58 3hifA1 LYS 89 HG3 0.05 0.01 -0.10 -0.04 1.46 1.39 3hifA1 LYS 89 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 3hifA1 LYS 89 HD3 0.14 0.00 -0.03 -0.04 1.68 1.76 3hifA1 LYS 89 HE2 0.07 0.01 0.00 -0.04 2.99 3.04 3hifA1 LYS 89 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 3hifA1 THR 90 H 0.01 0.16 0.12 -0.55 8.28 8.02 3hifA1 THR 90 HA 0.01 0.19 0.88 -0.75 4.39 4.72 3hifA1 THR 90 HB 0.00 -0.00 0.15 -0.04 4.32 4.43 3hifA1 THR 90 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.16 3hifA1 ALA 91 H 0.02 0.11 0.18 -0.55 8.40 8.16 3hifA1 ALA 91 HA 0.05 0.37 0.75 -0.75 4.34 4.76 3hifA1 ALA 91 HB3 0.03 -0.03 0.17 -0.04 1.41 1.53 3hifA1 CYS 92 H 0.11 0.50 0.39 -0.55 8.50 8.95 3hifA1 CYS 92 HA 0.05 0.15 0.98 -0.75 4.58 5.01 3hifA1 CYS 92 HB2 0.03 0.22 0.12 -0.04 2.97 3.30 3hifA1 CYS 92 HB3 0.02 -0.25 -0.03 -0.04 2.97 2.67 3hifA1 GLU 93 H 0.07 0.38 0.28 -0.55 8.60 8.79 3hifA1 GLU 93 HA 0.17 0.32 1.00 -0.75 4.29 5.02 3hifA1 GLU 93 HB2 0.08 -0.09 0.14 -0.04 2.09 2.17 3hifA1 GLU 93 HB3 0.08 0.03 -0.07 -0.04 1.99 1.98 3hifA1 GLU 93 HG2 0.05 0.01 -0.12 -0.04 2.34 2.24 3hifA1 GLU 93 HG3 0.06 -0.03 -0.08 -0.04 2.34 2.24 3hifA1 VAL 94 H 0.32 0.85 0.31 -0.55 8.24 9.16 3hifA1 VAL 94 HA 0.16 0.11 1.13 -0.75 4.13 4.77 3hifA1 VAL 94 HB 0.37 0.03 0.04 -0.04 2.12 2.52 3hifA1 VAL 94 HG13 0.19 0.00 -0.34 -0.04 0.97 0.78 3hifA1 VAL 94 HG23 0.00 0.01 -0.35 -0.04 0.95 0.56 3hifA1 ALA 95 H 0.24 0.49 0.32 -0.55 8.40 8.90 3hifA1 ALA 95 HA 0.10 0.19 0.77 -0.75 4.34 4.65 3hifA1 ALA 95 HB3 0.17 0.01 -0.00 -0.04 1.41 1.54 3hifA1 GLU 96 H 0.06 0.55 0.25 -0.55 8.60 8.91 3hifA1 GLU 96 HA -0.00 0.17 0.94 -0.75 4.29 4.65 3hifA1 GLU 96 HB2 -0.40 0.05 0.03 -0.04 2.09 1.73 3hifA1 GLU 96 HB3 0.14 -0.03 -0.21 -0.04 1.99 1.84 3hifA1 GLU 96 HG2 0.26 0.19 0.14 -0.04 2.34 2.89 3hifA1 GLU 96 HG3 0.09 -0.09 -0.14 -0.04 2.34 2.16 3hifA1 ILE 97 H -0.16 0.59 0.29 -0.55 8.25 8.42 3hifA1 ILE 97 HA -0.07 0.06 0.90 -0.75 4.18 4.32 3hifA1 ILE 97 HB -0.21 0.09 -0.13 -0.04 1.89 1.60 3hifA1 ILE 97 HG12 -0.08 -0.02 -0.07 -0.04 1.49 1.28 3hifA1 ILE 97 HG13 -0.03 0.10 -0.10 -0.04 1.21 1.14 3hifA1 ILE 97 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 3hifA1 ILE 97 HD13 -0.13 0.04 0.10 -0.04 0.88 0.85 3hifA1 SER 98 H -0.05 0.09 0.19 -0.55 8.46 8.14 3hifA1 SER 98 HA -0.16 0.50 0.66 -0.75 4.49 4.74 3hifA1 SER 98 HB2 -0.04 0.01 0.17 -0.04 3.95 4.04 3hifA1 SER 98 HB3 -0.05 0.09 0.19 -0.04 3.93 4.12 3hifA1 TYR 99 H -0.17 0.41 0.19 -0.55 8.29 8.17 3hifA1 TYR 99 HA -0.01 0.07 0.33 -0.75 4.56 4.20 3hifA1 TYR 99 HB2 -0.03 -0.03 0.13 -0.04 3.06 3.09 3hifA1 TYR 99 HB3 -0.04 0.08 -0.03 -0.04 2.98 2.95 3hifA1 TYR 99 HD2 -0.07 0.05 -0.09 -0.04 7.15 7.00 3hifA1 TYR 99 HE2 -0.05 0.10 -0.37 -0.04 6.85 6.49 3hifA1 LYS 100 H 0.08 0.11 -0.17 -0.55 8.42 7.88 3hifA1 LYS 100 HA 0.04 0.12 0.28 -0.75 4.32 4.01 3hifA1 LYS 100 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 3hifA1 LYS 100 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3hifA1 LYS 100 HG2 0.00 -0.00 -0.11 -0.04 1.46 1.31 3hifA1 LYS 100 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 3hifA1 LYS 100 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3hifA1 LYS 100 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 3hifA1 LYS 100 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3hifA1 LYS 100 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3hifA1 LYS 101 H 0.02 0.10 -0.22 -0.55 8.42 7.77 3hifA1 LYS 101 HA -0.03 0.09 0.49 -0.75 4.32 4.11 3hifA1 LYS 101 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 3hifA1 LYS 101 HB3 -0.03 0.05 0.11 -0.04 1.79 1.88 3hifA1 LYS 101 HG2 -0.13 0.07 -0.12 -0.04 1.46 1.24 3hifA1 LYS 101 HG3 -0.12 -0.05 0.02 -0.04 1.46 1.27 3hifA1 LYS 101 HD2 -0.20 0.02 -0.02 -0.04 1.69 1.44 3hifA1 LYS 101 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 3hifA1 LYS 101 HE2 -0.10 0.00 -0.01 -0.04 2.99 2.85 3hifA1 LYS 101 HE3 -0.09 -0.07 0.02 -0.04 2.99 2.81 3hifA1 PHE 102 H 0.16 0.60 -0.17 -0.55 8.34 8.38 3hifA1 PHE 102 HA -0.03 -0.00 0.42 -0.75 4.62 4.26 3hifA1 PHE 102 HB2 0.01 0.06 -0.01 -0.04 3.15 3.16 3hifA1 PHE 102 HB3 0.01 0.18 0.11 -0.04 3.06 3.32 3hifA1 PHE 102 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 3hifA1 PHE 102 HE2 0.16 0.00 -0.11 -0.04 7.38 7.39 3hifA1 PHE 102 HZ -0.13 0.04 -0.21 -0.04 7.32 6.98 3hifA1 ARG 103 H 0.08 0.67 -0.12 -0.55 8.46 8.53 3hifA1 ARG 103 HA -0.17 -0.02 0.31 -0.75 4.34 3.71 3hifA1 ARG 103 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 3hifA1 ARG 103 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 3hifA1 ARG 103 HG2 -0.10 -0.05 0.00 -0.04 1.67 1.48 3hifA1 ARG 103 HG3 -0.01 0.17 -0.03 -0.04 1.67 1.76 3hifA1 ARG 103 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.08 3hifA1 ARG 103 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 3hifA1 GLN 104 H -0.05 0.31 -0.68 -0.55 8.47 7.50 3hifA1 GLN 104 HA -0.03 0.07 0.65 -0.75 4.36 4.30 3hifA1 GLN 104 HB2 -0.05 0.19 0.21 -0.04 2.15 2.46 3hifA1 GLN 104 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 3hifA1 GLN 104 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 3hifA1 GLN 104 HG3 -0.02 0.16 0.02 -0.04 2.39 2.51 3hifA1 GLN 104 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.85 3hifA1 GLN 104 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 3hifA1 LEU 105 H -0.08 0.54 0.10 -0.55 8.37 8.39 3hifA1 LEU 105 HA 0.11 -0.02 0.49 -0.75 4.35 4.18 3hifA1 LEU 105 HB2 -0.12 0.12 0.19 -0.04 1.64 1.79 3hifA1 LEU 105 HB3 0.04 -0.07 0.02 -0.04 1.64 1.60 3hifA1 LEU 105 HG -0.13 0.17 0.06 -0.04 1.64 1.69 3hifA1 LEU 105 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.64 3hifA1 LEU 105 HD23 -0.39 -0.02 0.00 -0.04 0.89 0.44 3hifA1 ILE 106 H -0.27 0.67 -0.19 -0.55 8.25 7.91 3hifA1 ILE 106 HA -0.13 -0.09 0.20 -0.75 4.18 3.42 3hifA1 ILE 106 HB -0.14 0.19 -0.03 -0.04 1.89 1.87 3hifA1 ILE 106 HG12 -0.53 0.24 -0.09 -0.04 1.49 1.07 3hifA1 ILE 106 HG13 -0.34 -0.03 -0.07 -0.04 1.21 0.73 3hifA1 ILE 106 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3hifA1 ILE 106 HD13 -1.12 -0.06 -0.11 -0.04 0.88 -0.45 3hifA1 GLN 107 H -0.03 0.28 -0.58 -0.55 8.47 7.59 3hifA1 GLN 107 HA -0.00 0.02 0.43 -0.75 4.36 4.05 3hifA1 GLN 107 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 3hifA1 GLN 107 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 3hifA1 GLN 107 HG2 -0.03 0.16 0.10 -0.04 2.40 2.58 3hifA1 GLN 107 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 3hifA1 GLN 107 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 3hifA1 GLN 107 HE22 -0.03 0.10 -0.01 -0.04 7.69 7.71 3hifA1 VAL 108 H 0.10 0.28 -0.05 -0.55 8.24 8.01 3hifA1 VAL 108 HA 0.08 -0.01 0.40 -0.75 4.13 3.85 3hifA1 VAL 108 HB 0.55 0.03 0.22 -0.04 2.12 2.87 3hifA1 VAL 108 HG13 0.37 -0.03 -0.09 -0.04 0.97 1.18 3hifA1 VAL 108 HG23 0.15 0.05 0.05 -0.04 0.95 1.16 3hifA1 ASN 109 H 0.23 0.57 -0.12 -0.55 8.53 8.66 3hifA1 ASN 109 HA -0.09 0.19 0.62 -0.75 4.76 4.72 3hifA1 ASN 109 HB2 -0.56 0.13 -0.05 -0.04 2.88 2.36 3hifA1 ASN 109 HB3 -0.82 -0.05 0.11 -0.04 2.79 1.99 3hifA1 ASN 109 HD21 -0.27 -0.04 0.02 -0.04 7.03 6.69 3hifA1 ASN 109 HD22 -0.84 0.03 0.02 -0.04 7.74 6.92 3hifA1 PRO 110 HA 0.01 0.09 0.33 -0.51 4.44 4.36 3hifA1 PRO 110 HB2 0.00 -0.06 0.04 -0.04 2.28 2.22 3hifA1 PRO 110 HB3 -0.00 0.17 0.14 -0.04 2.02 2.28 3hifA1 PRO 110 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.94 3hifA1 PRO 110 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3hifA1 PRO 110 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 3hifA1 PRO 110 HD3 -0.02 0.36 0.03 -0.04 3.65 3.98 3hifA1 ASP 111 H -0.00 0.15 -0.61 -0.55 8.40 7.39 3hifA1 ASP 111 HA 0.02 0.06 0.33 -0.75 4.63 4.29 3hifA1 ASP 111 HB2 -0.02 0.04 0.07 -0.04 2.71 2.76 3hifA1 ASP 111 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 3hifA1 ILE 112 H 0.15 0.37 -0.16 -0.55 8.25 8.06 3hifA1 ILE 112 HA 0.04 0.05 0.37 -0.75 4.18 3.88 3hifA1 ILE 112 HB 0.25 0.06 0.00 -0.04 1.89 2.16 3hifA1 ILE 112 HG12 0.60 -0.02 0.07 -0.04 1.49 2.10 3hifA1 ILE 112 HG13 0.01 0.09 0.05 -0.04 1.21 1.31 3hifA1 ILE 112 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.54 3hifA1 ILE 112 HD13 0.38 0.01 0.08 -0.04 0.88 1.31 3hifA1 LEU 113 H 0.05 0.33 -0.28 -0.55 8.37 7.91 3hifA1 LEU 113 HA 0.14 0.04 0.50 -0.75 4.35 4.28 3hifA1 LEU 113 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.59 3hifA1 LEU 113 HB3 0.02 0.24 0.13 -0.04 1.64 1.99 3hifA1 LEU 113 HG 0.07 -0.01 -0.10 -0.04 1.64 1.56 3hifA1 LEU 113 HD13 0.17 -0.02 0.05 -0.04 0.93 1.09 3hifA1 LEU 113 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3hifA1 MET 114 H 0.06 0.37 -0.33 -0.55 8.47 8.02 3hifA1 MET 114 HA 0.06 0.03 0.51 -0.75 4.52 4.37 3hifA1 MET 114 HB2 0.05 0.38 0.32 -0.04 2.15 2.87 3hifA1 MET 114 HB3 0.05 -0.06 0.06 -0.04 2.03 2.04 3hifA1 MET 114 HG2 0.03 0.07 0.02 -0.04 2.63 2.71 3hifA1 MET 114 HG3 0.03 -0.06 0.07 -0.04 2.56 2.55 3hifA1 MET 114 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 3hifA1 ARG 115 H 0.10 0.38 0.01 -0.55 8.46 8.40 3hifA1 ARG 115 HA 0.14 0.00 0.30 -0.75 4.34 4.03 3hifA1 ARG 115 HB2 0.23 0.10 0.06 -0.04 1.90 2.24 3hifA1 ARG 115 HB3 0.20 0.03 0.06 -0.04 1.80 2.05 3hifA1 ARG 115 HG2 0.08 -0.02 0.03 -0.04 1.67 1.71 3hifA1 ARG 115 HG3 0.07 0.06 0.06 -0.04 1.67 1.83 3hifA1 ARG 115 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 3hifA1 ARG 115 HD3 0.05 0.04 -0.01 -0.04 3.22 3.27 3hifA1 LEU 116 H 0.13 0.29 -0.57 -0.55 8.37 7.67 3hifA1 LEU 116 HA 0.24 0.06 0.63 -0.75 4.35 4.52 3hifA1 LEU 116 HB2 -0.28 0.10 0.09 -0.04 1.64 1.51 3hifA1 LEU 116 HB3 0.08 0.09 0.08 -0.04 1.64 1.84 3hifA1 LEU 116 HG -0.48 -0.05 0.06 -0.04 1.64 1.13 3hifA1 LEU 116 HD13 -0.33 -0.00 -0.03 -0.04 0.93 0.53 3hifA1 LEU 116 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 3hifA1 SER 117 H 0.11 0.55 -0.04 -0.55 8.46 8.53 3hifA1 SER 117 HA 0.07 0.01 0.54 -0.75 4.49 4.36 3hifA1 SER 117 HB2 0.06 0.06 0.20 -0.04 3.95 4.23 3hifA1 SER 117 HB3 0.04 -0.08 0.07 -0.04 3.93 3.93 3hifA1 ALA 118 H 0.10 0.92 0.09 -0.55 8.40 8.96 3hifA1 ALA 118 HA 0.06 -0.00 0.42 -0.75 4.34 4.06 3hifA1 ALA 118 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 3hifA1 GLN 119 H 0.17 0.43 -0.29 -0.55 8.47 8.23 3hifA1 GLN 119 HA 0.08 0.02 0.36 -0.75 4.36 4.07 3hifA1 GLN 119 HB2 0.15 0.07 0.19 -0.04 2.15 2.51 3hifA1 GLN 119 HB3 0.29 0.13 0.19 -0.04 2.02 2.58 3hifA1 GLN 119 HG2 0.14 -0.01 -0.26 -0.04 2.40 2.23 3hifA1 GLN 119 HG3 0.08 -0.00 0.08 -0.04 2.39 2.50 3hifA1 GLN 119 HE21 0.22 0.20 0.15 -0.04 6.97 7.50 3hifA1 GLN 119 HE22 0.17 -0.03 -0.02 -0.04 7.69 7.77 3hifA1 MET 120 H 0.10 0.37 -0.30 -0.55 8.47 8.09 3hifA1 MET 120 HA 0.06 0.00 0.45 -0.75 4.52 4.27 3hifA1 MET 120 HB2 0.03 0.13 0.20 -0.04 2.15 2.47 3hifA1 MET 120 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.94 3hifA1 MET 120 HG2 0.06 -0.09 0.01 -0.04 2.63 2.57 3hifA1 MET 120 HG3 0.10 0.22 0.08 -0.04 2.56 2.91 3hifA1 MET 120 HE3 -0.05 0.01 -0.07 -0.04 2.10 1.95 3hifA1 ALA 121 H 0.04 0.65 -0.10 -0.55 8.40 8.44 3hifA1 ALA 121 HA 0.01 -0.02 0.47 -0.75 4.34 4.05 3hifA1 ALA 121 HB3 0.03 0.03 0.14 -0.04 1.41 1.56 3hifA1 ARG 122 H 0.04 0.57 -0.04 -0.55 8.46 8.48 3hifA1 ARG 122 HA 0.03 -0.03 0.44 -0.75 4.34 4.02 3hifA1 ARG 122 HB2 0.04 0.16 0.13 -0.04 1.90 2.19 3hifA1 ARG 122 HB3 0.03 -0.02 0.08 -0.04 1.80 1.86 3hifA1 ARG 122 HG2 0.03 -0.08 0.05 -0.04 1.67 1.64 3hifA1 ARG 122 HG3 0.04 0.19 0.02 -0.04 1.67 1.89 3hifA1 ARG 122 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 3hifA1 ARG 122 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 3hifA1 ARG 123 H 0.04 0.39 -0.38 -0.55 8.46 7.95 3hifA1 ARG 123 HA 0.03 0.06 0.49 -0.75 4.34 4.17 3hifA1 ARG 123 HB2 0.04 0.11 0.16 -0.04 1.90 2.17 3hifA1 ARG 123 HB3 0.03 0.06 0.05 -0.04 1.80 1.91 3hifA1 ARG 123 HG2 0.03 -0.03 0.09 -0.04 1.67 1.72 3hifA1 ARG 123 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 3hifA1 ARG 123 HD2 0.04 -0.02 0.00 -0.04 3.22 3.19 3hifA1 ARG 123 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 3hifA1 LEU 124 H 0.02 0.42 -0.25 -0.55 8.37 8.02 3hifA1 LEU 124 HA 0.01 0.04 0.64 -0.75 4.35 4.29 3hifA1 LEU 124 HB2 0.01 0.25 0.27 -0.04 1.64 2.12 3hifA1 LEU 124 HB3 0.00 -0.08 0.02 -0.04 1.64 1.54 3hifA1 LEU 124 HG 0.00 0.14 0.05 -0.04 1.64 1.79 3hifA1 LEU 124 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 3hifA1 LEU 124 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3hifA1 GLN 125 H 0.02 0.46 -0.01 -0.55 8.47 8.39 3hifA1 GLN 125 HA 0.01 -0.03 0.39 -0.75 4.36 3.98 3hifA1 GLN 125 HB2 0.02 -0.02 0.15 -0.04 2.15 2.25 3hifA1 GLN 125 HB3 0.02 0.25 0.19 -0.04 2.02 2.44 3hifA1 GLN 125 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 3hifA1 GLN 125 HG3 0.01 0.01 -0.17 -0.04 2.39 2.20 3hifA1 GLN 125 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 3hifA1 GLN 125 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3hifA1 VAL 126 H 0.02 0.37 -0.28 -0.55 8.24 7.80 3hifA1 VAL 126 HA 0.03 0.01 0.30 -0.75 4.13 3.72 3hifA1 VAL 126 HB 0.03 0.09 0.05 -0.04 2.12 2.25 3hifA1 VAL 126 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 3hifA1 VAL 126 HG23 0.03 0.07 0.06 -0.04 0.95 1.07 3hifA1 THR 127 H 0.02 0.29 -0.37 -0.55 8.28 7.66 3hifA1 THR 127 HA 0.02 0.05 0.40 -0.75 4.39 4.11 3hifA1 THR 127 HB 0.01 0.11 0.23 -0.04 4.32 4.63 3hifA1 THR 127 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.00 3hifA1 SER 128 H 0.01 0.56 -0.01 -0.55 8.46 8.47 3hifA1 SER 128 HA -0.00 -0.01 0.34 -0.75 4.49 4.06 3hifA1 SER 128 HB2 -0.00 0.10 0.09 -0.04 3.95 4.10 3hifA1 SER 128 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 3hifA1 GLU 129 H 0.01 0.35 -0.52 -0.55 8.60 7.89 3hifA1 GLU 129 HA -0.03 -0.01 0.32 -0.75 4.29 3.82 3hifA1 GLU 129 HB2 0.02 0.18 0.06 -0.04 2.09 2.31 3hifA1 GLU 129 HB3 0.00 -0.09 0.18 -0.04 1.99 2.04 3hifA1 GLU 129 HG2 -0.01 -0.10 0.01 -0.04 2.34 2.21 3hifA1 GLU 129 HG3 0.00 0.06 0.03 -0.04 2.34 2.40 3hifA1 LYS 130 H -0.00 0.32 -0.98 -0.55 8.42 7.19 3hifA1 LYS 130 HA 0.02 0.16 0.76 -0.75 4.32 4.52 3hifA1 LYS 130 HB2 0.02 0.13 0.09 -0.04 1.87 2.07 3hifA1 LYS 130 HB3 0.05 -0.09 0.08 -0.04 1.79 1.79 3hifA1 LYS 130 HG2 0.07 -0.04 -0.11 -0.04 1.46 1.35 3hifA1 LYS 130 HG3 0.04 0.16 -0.20 -0.04 1.46 1.42 3hifA1 LYS 130 HD2 0.05 -0.09 0.00 -0.04 1.69 1.61 3hifA1 LYS 130 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 3hifA1 LYS 130 HE2 0.03 0.04 0.12 -0.04 2.99 3.13 3hifA1 LYS 130 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 3hifA1 ASN 133 HA 0.04 0.05 0.20 -0.75 4.76 4.31 3hifA1 ASN 133 HB2 0.03 -0.12 0.17 -0.04 2.88 2.92 3hifA1 ASN 133 HB3 0.01 0.10 0.12 -0.04 2.79 2.99 3hifA1 ASN 133 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 3hifA1 ASN 133 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 3hifA1 LEU 134 H 0.04 0.16 0.14 -0.55 8.37 8.16 3hifA1 LEU 134 HA 0.04 0.12 0.38 -0.75 4.35 4.14 3hifA1 LEU 134 HB2 0.03 -0.05 0.17 -0.04 1.64 1.74 3hifA1 LEU 134 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 3hifA1 LEU 134 HG 0.02 -0.01 0.10 -0.04 1.64 1.72 3hifA1 LEU 134 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 3hifA1 LEU 134 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 3hifA1 ALA 135 H 0.05 0.11 -0.06 -0.55 8.40 7.96 3hifA1 ALA 135 HA 0.03 0.08 0.41 -0.75 4.34 4.10 3hifA1 ALA 135 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 3hifA1 PHE 136 H 0.19 0.20 -0.40 -0.55 8.34 7.78 3hifA1 PHE 136 HA -0.00 -0.00 0.46 -0.75 4.62 4.32 3hifA1 PHE 136 HB2 0.00 -0.08 0.04 -0.04 3.15 3.07 3hifA1 PHE 136 HB3 0.00 0.34 0.04 -0.04 3.06 3.40 3hifA1 PHE 136 HD2 0.00 0.01 -0.12 -0.04 7.28 7.14 3hifA1 PHE 136 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 3hifA1 PHE 136 HZ -0.00 0.01 -0.08 -0.04 7.32 7.20 3hifA1 LEU 137 H 0.11 0.54 -0.02 -0.55 8.37 8.46 3hifA1 LEU 137 HA -0.09 0.05 0.47 -0.75 4.35 4.02 3hifA1 LEU 137 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 3hifA1 LEU 137 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 3hifA1 LEU 137 HG 0.13 0.26 0.05 -0.04 1.64 2.04 3hifA1 LEU 137 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3hifA1 LEU 137 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 3hifA1 ASP 138 H -0.02 0.39 -0.34 -0.55 8.40 7.88 3hifA1 ASP 138 HA -0.03 0.06 0.52 -0.75 4.63 4.42 3hifA1 ASP 138 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 3hifA1 ASP 138 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 3hifA1 VAL 139 H -0.09 0.44 -0.05 -0.55 8.24 7.99 3hifA1 VAL 139 HA -0.07 0.05 0.39 -0.75 4.13 3.75 3hifA1 VAL 139 HB -0.21 0.13 0.11 -0.04 2.12 2.11 3hifA1 VAL 139 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.67 3hifA1 VAL 139 HG23 -0.03 0.07 0.05 -0.04 0.95 1.00 3hifA1 THR 140 H -0.29 0.49 -0.27 -0.55 8.28 7.67 3hifA1 THR 140 HA -0.21 -0.02 0.39 -0.75 4.39 3.81 3hifA1 THR 140 HB -0.18 0.12 0.07 -0.04 4.32 4.29 3hifA1 THR 140 HG23 -0.11 -0.01 -0.02 -0.04 1.22 1.04 3hifA1 GLY 141 H -0.09 0.38 -0.41 -0.55 8.43 7.76 3hifA1 GLY 141 HA2 -0.05 0.04 0.47 -0.51 4.01 3.96 3hifA1 GLY 141 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 3hifA1 ARG 142 H -0.06 0.40 -0.13 -0.55 8.46 8.11 3hifA1 ARG 142 HA -0.03 0.06 0.50 -0.75 4.34 4.11 3hifA1 ARG 142 HB2 -0.05 0.07 0.16 -0.04 1.90 2.03 3hifA1 ARG 142 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 3hifA1 ARG 142 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.59 3hifA1 ARG 142 HG3 -0.03 0.14 0.03 -0.04 1.67 1.76 3hifA1 ARG 142 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 3hifA1 ARG 142 HD3 -0.02 0.03 0.05 -0.04 3.22 3.24 3hifA1 ILE 143 H -0.07 0.60 -0.10 -0.55 8.25 8.13 3hifA1 ILE 143 HA -0.04 0.01 0.38 -0.75 4.18 3.77 3hifA1 ILE 143 HB -0.08 0.11 0.09 -0.04 1.89 1.97 3hifA1 ILE 143 HG12 -0.05 -0.07 -0.06 -0.04 1.49 1.28 3hifA1 ILE 143 HG13 -0.07 0.20 0.03 -0.04 1.21 1.33 3hifA1 ILE 143 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.63 3hifA1 ILE 143 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.61 3hifA1 ALA 144 H -0.05 0.49 -0.22 -0.55 8.40 8.06 3hifA1 ALA 144 HA -0.04 0.02 0.42 -0.75 4.34 3.98 3hifA1 ALA 144 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3hifA1 GLN 145 H -0.03 0.34 -0.45 -0.55 8.47 7.78 3hifA1 GLN 145 HA -0.02 0.03 0.43 -0.75 4.36 4.04 3hifA1 GLN 145 HB2 -0.02 0.14 0.16 -0.04 2.15 2.38 3hifA1 GLN 145 HB3 -0.02 0.15 0.17 -0.04 2.02 2.28 3hifA1 GLN 145 HG2 -0.02 -0.04 -0.15 -0.04 2.40 2.16 3hifA1 GLN 145 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 3hifA1 GLN 145 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 3hifA1 GLN 145 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 3hifA1 THR 146 H -0.03 0.51 -0.13 -0.55 8.28 8.08 3hifA1 THR 146 HA -0.02 0.02 0.44 -0.75 4.39 4.07 3hifA1 THR 146 HB -0.03 0.11 0.11 -0.04 4.32 4.47 3hifA1 THR 146 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 3hifA1 LEU 147 H -0.03 0.49 -0.21 -0.55 8.37 8.06 3hifA1 LEU 147 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 3hifA1 LEU 147 HB2 -0.04 0.15 0.07 -0.04 1.64 1.77 3hifA1 LEU 147 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.47 3hifA1 LEU 147 HG -0.04 0.15 0.01 -0.04 1.64 1.72 3hifA1 LEU 147 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.67 3hifA1 LEU 147 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.65 3hifA1 LEU 148 H -0.03 0.42 -0.33 -0.55 8.37 7.89 3hifA1 LEU 148 HA -0.02 0.05 0.41 -0.75 4.35 4.04 3hifA1 LEU 148 HB2 -0.02 0.13 0.12 -0.04 1.64 1.84 3hifA1 LEU 148 HB3 -0.01 0.08 0.19 -0.04 1.64 1.85 3hifA1 LEU 148 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 3hifA1 LEU 148 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 3hifA1 LEU 148 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 3hifA1 ASN 149 H -0.02 0.57 -0.06 -0.55 8.53 8.48 3hifA1 ASN 149 HA -0.01 0.05 0.39 -0.75 4.76 4.44 3hifA1 ASN 149 HB2 -0.01 0.07 0.12 -0.04 2.88 3.01 3hifA1 ASN 149 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.67 3hifA1 ASN 149 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3hifA1 ASN 149 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 3hifA1 LEU 150 H -0.02 0.43 -0.27 -0.55 8.37 7.97 3hifA1 LEU 150 HA -0.01 0.01 0.42 -0.75 4.35 4.01 3hifA1 LEU 150 HB2 -0.02 0.12 0.11 -0.04 1.64 1.80 3hifA1 LEU 150 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.47 3hifA1 LEU 150 HG -0.02 0.12 0.05 -0.04 1.64 1.76 3hifA1 LEU 150 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3hifA1 LEU 150 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 3hifA1 ALA 151 H -0.02 0.44 -0.27 -0.55 8.40 8.00 3hifA1 ALA 151 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 3hifA1 ALA 151 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 3hifA1 LYS 152 H -0.01 0.25 -0.68 -0.55 8.42 7.43 3hifA1 LYS 152 HA -0.00 0.12 0.67 -0.75 4.32 4.36 3hifA1 LYS 152 HB2 -0.00 0.15 0.07 -0.04 1.87 2.04 3hifA1 LYS 152 HB3 -0.00 -0.10 0.12 -0.04 1.79 1.77 3hifA1 LYS 152 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 3hifA1 LYS 152 HG3 -0.00 0.14 -0.05 -0.04 1.46 1.51 3hifA1 LYS 152 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 3hifA1 LYS 152 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3hifA1 LYS 152 HE2 -0.01 0.11 -0.12 -0.04 2.99 2.92 3hifA1 LYS 152 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 3hifA1 GLN 153 H -0.01 0.49 -0.37 -0.55 8.47 8.03 3hifA1 GLN 153 HA -0.00 0.07 0.56 -0.75 4.36 4.24 3hifA1 GLN 153 HB2 -0.01 0.16 0.13 -0.04 2.15 2.39 3hifA1 GLN 153 HB3 -0.00 -0.16 0.09 -0.04 2.02 1.91 3hifA1 GLN 153 HG2 -0.01 0.16 0.20 -0.04 2.40 2.71 3hifA1 GLN 153 HG3 -0.01 -0.10 0.07 -0.04 2.39 2.31 3hifA1 GLN 153 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.81 3hifA1 GLN 153 HE22 -0.01 0.15 -0.13 -0.04 7.69 7.66 3hifA1 PRO 154 HA 0.00 0.13 0.40 -0.51 4.44 4.46 3hifA1 PRO 154 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 3hifA1 PRO 154 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 3hifA1 PRO 154 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.08 3hifA1 PRO 154 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 3hifA1 PRO 154 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 3hifA1 PRO 154 HD3 -0.00 0.19 0.28 -0.04 3.65 4.08 3hifA1 ASP 155 H -0.00 0.06 -0.39 -0.55 8.40 7.52 3hifA1 ASP 155 HA 0.00 0.19 0.71 -0.75 4.63 4.78 3hifA1 ASP 155 HB2 -0.00 -0.02 0.19 -0.04 2.71 2.84 3hifA1 ASP 155 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 3hifA1 ALA 156 H 0.00 0.32 -0.49 -0.55 8.40 7.68 3hifA1 ALA 156 HA -0.00 0.09 0.82 -0.75 4.34 4.50 3hifA1 ALA 156 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3hifA1 MET 157 H 0.01 0.88 0.41 -0.55 8.47 9.23 3hifA1 MET 157 HA 0.02 0.12 0.80 -0.75 4.52 4.70 3hifA1 MET 157 HB2 0.03 -0.00 0.14 -0.04 2.15 2.27 3hifA1 MET 157 HB3 0.04 0.02 -0.04 -0.04 2.03 2.01 3hifA1 MET 157 HG2 0.01 0.06 -0.08 -0.04 2.63 2.58 3hifA1 MET 157 HG3 0.02 -0.06 -0.05 -0.04 2.56 2.43 3hifA1 MET 157 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3hifA1 THR 158 H 0.03 0.12 0.17 -0.55 8.28 8.05 3hifA1 THR 158 HA 0.04 0.20 0.78 -0.75 4.39 4.66 3hifA1 THR 158 HB 0.01 -0.07 0.17 -0.04 4.32 4.40 3hifA1 THR 158 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 3hifA1 HIS 159 H 0.11 0.76 0.34 -0.55 8.41 9.08 3hifA1 HIS 159 HA 0.00 0.20 0.92 -0.75 4.63 5.00 3hifA1 HIS 159 HB2 0.01 0.01 -0.30 -0.04 3.26 2.94 3hifA1 HIS 159 HB3 0.03 -0.04 -0.33 -0.04 3.20 2.83 3hifA1 HIS 159 HD2 0.01 0.03 -0.07 -0.04 6.97 6.89 3hifA1 HIS 159 HE1 0.05 0.04 -0.10 -0.04 7.75 7.70 3hifA1 PRO 160 HA -0.09 0.08 0.34 -0.51 4.44 4.25 3hifA1 PRO 160 HB2 -0.26 0.00 -0.02 -0.04 2.28 1.97 3hifA1 PRO 160 HB3 -0.14 0.02 0.07 -0.04 2.02 1.92 3hifA1 PRO 160 HG2 -0.35 0.03 0.06 -0.04 2.03 1.73 3hifA1 PRO 160 HG3 -0.19 0.05 0.07 -0.04 2.03 1.92 3hifA1 PRO 160 HD2 -1.42 0.07 0.17 -0.04 3.68 2.46 3hifA1 PRO 160 HD3 -0.29 0.23 0.18 -0.04 3.65 3.72 3hifA1 ASP 161 H 0.31 -0.01 -0.47 -0.55 8.40 7.68 3hifA1 ASP 161 HA -0.03 0.14 0.70 -0.75 4.63 4.69 3hifA1 ASP 161 HB2 0.40 -0.02 -0.12 -0.04 2.71 2.92 3hifA1 ASP 161 HB3 -0.21 0.02 -0.05 -0.04 2.70 2.41 3hifA1 GLY 162 H 0.26 0.07 -0.25 -0.55 8.43 7.97 3hifA1 GLY 162 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 3hifA1 GLY 162 HA3 0.11 0.22 0.53 -0.51 4.01 4.36 3hifA1 MET 163 H 0.04 0.83 0.30 -0.55 8.47 9.09 3hifA1 MET 163 HA 0.05 0.24 1.14 -0.75 4.52 5.20 3hifA1 MET 163 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 3hifA1 MET 163 HB3 0.01 0.03 0.11 -0.04 2.03 2.14 3hifA1 MET 163 HG2 0.02 0.03 -0.13 -0.04 2.63 2.51 3hifA1 MET 163 HG3 0.01 0.13 -0.00 -0.04 2.56 2.66 3hifA1 MET 163 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 3hifA1 GLN 164 H 0.02 0.69 0.32 -0.55 8.47 8.96 3hifA1 GLN 164 HA -0.07 0.12 1.17 -0.75 4.36 4.82 3hifA1 GLN 164 HB2 -0.05 -0.06 -0.16 -0.04 2.15 1.84 3hifA1 GLN 164 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 3hifA1 GLN 164 HG2 -0.01 0.05 -0.29 -0.04 2.40 2.11 3hifA1 GLN 164 HG3 -0.06 -0.01 -0.27 -0.04 2.39 2.00 3hifA1 GLN 164 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.86 3hifA1 GLN 164 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 3hifA1 ILE 165 H -0.05 0.93 0.47 -0.55 8.25 9.06 3hifA1 ILE 165 HA -0.01 0.22 1.03 -0.75 4.18 4.66 3hifA1 ILE 165 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 3hifA1 ILE 165 HG12 -0.04 -0.07 -0.20 -0.04 1.49 1.14 3hifA1 ILE 165 HG13 -0.03 -0.03 -0.11 -0.04 1.21 0.99 3hifA1 ILE 165 HG23 -0.02 0.00 -0.36 -0.04 0.93 0.51 3hifA1 ILE 165 HD13 -0.06 0.12 0.01 -0.04 0.88 0.91 3hifA1 LYS 166 H -0.01 0.22 0.15 -0.55 8.42 8.23 3hifA1 LYS 166 HA -0.01 0.26 1.05 -0.75 4.32 4.86 3hifA1 LYS 166 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.84 3hifA1 LYS 166 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.92 3hifA1 LYS 166 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.37 3hifA1 LYS 166 HG3 -0.00 -0.04 -0.15 -0.04 1.46 1.23 3hifA1 LYS 166 HD2 0.00 0.13 -0.13 -0.04 1.69 1.65 3hifA1 LYS 166 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 3hifA1 LYS 166 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3hifA1 LYS 166 HE3 0.00 -0.07 -0.06 -0.04 2.99 2.82 3hifA1 ILE 167 H -0.01 0.77 0.28 -0.55 8.25 8.73 3hifA1 ILE 167 HA -0.01 -0.02 0.54 -0.75 4.18 3.94 3hifA1 ILE 167 HB -0.02 0.16 -0.24 -0.04 1.89 1.75 3hifA1 ILE 167 HG12 -0.02 0.12 -0.05 -0.04 1.49 1.50 3hifA1 ILE 167 HG13 -0.01 -0.09 0.12 -0.04 1.21 1.19 3hifA1 ILE 167 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.64 3hifA1 ILE 167 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 3hifA1 THR 168 H -0.01 0.06 0.15 -0.55 8.28 7.94 3hifA1 THR 168 HA -0.02 0.28 0.68 -0.75 4.39 4.58 3hifA1 THR 168 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 3hifA1 THR 168 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 3hifA1 ARG 169 H -0.02 0.18 0.17 -0.55 8.46 8.24 3hifA1 ARG 169 HA -0.02 0.20 0.47 -0.75 4.34 4.24 3hifA1 ARG 169 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.93 3hifA1 ARG 169 HB3 -0.01 0.04 0.04 -0.04 1.80 1.84 3hifA1 ARG 169 HG2 -0.02 0.08 -0.03 -0.04 1.67 1.66 3hifA1 ARG 169 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 3hifA1 ARG 169 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.16 3hifA1 ARG 169 HD3 -0.01 0.00 0.01 -0.04 3.22 3.17 3hifA1 GLN 170 H -0.01 0.09 -0.01 -0.55 8.47 7.99 3hifA1 GLN 170 HA -0.01 0.12 0.49 -0.75 4.36 4.20 3hifA1 GLN 170 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 3hifA1 GLN 170 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3hifA1 GLN 170 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 3hifA1 GLN 170 HG3 -0.01 -0.18 0.05 -0.04 2.39 2.21 3hifA1 GLN 170 HE21 -0.01 0.07 -0.06 -0.04 6.97 6.93 3hifA1 GLN 170 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 3hifA1 GLU 171 H -0.01 0.02 -0.32 -0.55 8.60 7.74 3hifA1 GLU 171 HA -0.01 0.11 0.42 -0.75 4.29 4.06 3hifA1 GLU 171 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 3hifA1 GLU 171 HB3 -0.01 0.12 -0.02 -0.04 1.99 2.04 3hifA1 GLU 171 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 3hifA1 GLU 171 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.22 3hifA1 ILE 172 H -0.02 0.29 -0.32 -0.55 8.25 7.65 3hifA1 ILE 172 HA -0.02 0.09 0.41 -0.75 4.18 3.92 3hifA1 ILE 172 HB -0.02 0.09 0.06 -0.04 1.89 1.98 3hifA1 ILE 172 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 3hifA1 ILE 172 HG13 -0.02 0.19 0.02 -0.04 1.21 1.35 3hifA1 ILE 172 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 3hifA1 ILE 172 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 3hifA1 GLY 173 H -0.01 0.25 -0.29 -0.55 8.43 7.83 3hifA1 GLY 173 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.81 3hifA1 GLY 173 HA3 -0.01 0.10 0.24 -0.51 4.01 3.84 3hifA1 GLN 174 H -0.01 0.40 -0.24 -0.55 8.47 8.08 3hifA1 GLN 174 HA -0.01 0.03 0.41 -0.75 4.36 4.04 3hifA1 GLN 174 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 3hifA1 GLN 174 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 3hifA1 GLN 174 HG2 -0.01 0.06 -0.15 -0.04 2.40 2.26 3hifA1 GLN 174 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.33 3hifA1 GLN 174 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 3hifA1 GLN 174 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3hifA1 ILE 175 H -0.01 0.36 -0.17 -0.55 8.25 7.87 3hifA1 ILE 175 HA -0.01 0.04 0.40 -0.75 4.18 3.85 3hifA1 ILE 175 HB -0.02 0.04 0.16 -0.04 1.89 2.04 3hifA1 ILE 175 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.41 3hifA1 ILE 175 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 3hifA1 ILE 175 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 3hifA1 ILE 175 HD13 -0.01 0.14 0.05 -0.04 0.88 1.01 3hifA1 VAL 176 H -0.02 0.47 -0.11 -0.55 8.24 8.04 3hifA1 VAL 176 HA -0.02 0.07 0.46 -0.75 4.13 3.89 3hifA1 VAL 176 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 3hifA1 VAL 176 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 3hifA1 VAL 176 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 3hifA1 GLY 177 H -0.01 0.55 -0.05 -0.55 8.43 8.38 3hifA1 GLY 177 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 3hifA1 GLY 177 HA3 -0.01 0.12 0.80 -0.51 4.01 4.42 3hifA1 CYS 178 H -0.01 0.48 0.29 -0.55 8.50 8.71 3hifA1 CYS 178 HA 0.00 0.17 0.82 -0.75 4.58 4.82 3hifA1 CYS 178 HB2 0.01 -0.14 0.10 -0.04 2.97 2.89 3hifA1 CYS 178 HB3 -0.01 0.11 -0.20 -0.04 2.97 2.83 3hifA1 SER 179 H 0.01 0.11 0.15 -0.55 8.46 8.19 3hifA1 SER 179 HA 0.00 0.19 0.42 -0.75 4.49 4.35 3hifA1 SER 179 HB2 0.01 -0.05 0.19 -0.04 3.95 4.07 3hifA1 SER 179 HB3 0.01 0.16 0.15 -0.04 3.93 4.21 3hifA1 ARG 180 H 0.00 0.21 0.19 -0.55 8.46 8.31 3hifA1 ARG 180 HA -0.00 0.16 0.48 -0.75 4.34 4.23 3hifA1 ARG 180 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 3hifA1 ARG 180 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 3hifA1 ARG 180 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.55 3hifA1 ARG 180 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 3hifA1 ARG 180 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3hifA1 ARG 180 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 3hifA1 GLU 181 H 0.01 0.05 -0.13 -0.55 8.60 7.99 3hifA1 GLU 181 HA 0.01 0.15 0.51 -0.75 4.29 4.21 3hifA1 GLU 181 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 3hifA1 GLU 181 HB3 0.02 0.09 0.01 -0.04 1.99 2.06 3hifA1 GLU 181 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 3hifA1 GLU 181 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 3hifA1 THR 182 H 0.03 0.02 -0.26 -0.55 8.28 7.52 3hifA1 THR 182 HA 0.09 0.11 0.38 -0.75 4.39 4.21 3hifA1 THR 182 HB 0.03 0.11 0.02 -0.04 4.32 4.43 3hifA1 THR 182 HG23 0.06 0.03 -0.11 -0.04 1.22 1.17 3hifA1 VAL 183 H 0.01 0.29 -0.39 -0.55 8.24 7.60 3hifA1 VAL 183 HA -0.01 0.08 0.38 -0.75 4.13 3.82 3hifA1 VAL 183 HB -0.00 0.09 0.07 -0.04 2.12 2.23 3hifA1 VAL 183 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 3hifA1 VAL 183 HG23 -0.01 0.10 -0.01 -0.04 0.95 0.99 3hifA1 GLY 184 H 0.01 0.26 -0.29 -0.55 8.43 7.87 3hifA1 GLY 184 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 3hifA1 GLY 184 HA3 0.01 0.06 0.32 -0.51 4.01 3.88 3hifA1 ARG 185 H 0.05 0.48 -0.11 -0.55 8.46 8.32 3hifA1 ARG 185 HA 0.05 0.04 0.43 -0.75 4.34 4.10 3hifA1 ARG 185 HB2 0.06 -0.02 0.10 -0.04 1.90 1.99 3hifA1 ARG 185 HB3 0.14 0.06 0.11 -0.04 1.80 2.07 3hifA1 ARG 185 HG2 0.13 0.02 -0.12 -0.04 1.67 1.66 3hifA1 ARG 185 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 3hifA1 ARG 185 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 3hifA1 ARG 185 HD3 0.15 -0.01 -0.04 -0.04 3.22 3.28 3hifA1 ILE 186 H 0.06 0.41 -0.25 -0.55 8.25 7.93 3hifA1 ILE 186 HA 0.09 0.08 0.47 -0.75 4.18 4.07 3hifA1 ILE 186 HB -0.03 0.06 0.09 -0.04 1.89 1.97 3hifA1 ILE 186 HG12 -0.21 0.01 -0.01 -0.04 1.49 1.24 3hifA1 ILE 186 HG13 0.07 0.10 0.06 -0.04 1.21 1.40 3hifA1 ILE 186 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.71 3hifA1 ILE 186 HD13 -0.28 -0.03 -0.15 -0.04 0.88 0.38 3hifA1 LEU 187 H 0.01 0.57 -0.15 -0.55 8.37 8.25 3hifA1 LEU 187 HA -0.02 0.03 0.47 -0.75 4.35 4.08 3hifA1 LEU 187 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 3hifA1 LEU 187 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.47 3hifA1 LEU 187 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 3hifA1 LEU 187 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 3hifA1 LEU 187 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 3hifA1 LYS 188 H 0.02 0.43 -0.24 -0.55 8.42 8.07 3hifA1 LYS 188 HA 0.01 0.02 0.46 -0.75 4.32 4.06 3hifA1 LYS 188 HB2 0.02 -0.02 0.13 -0.04 1.87 1.95 3hifA1 LYS 188 HB3 0.03 0.21 0.21 -0.04 1.79 2.20 3hifA1 LYS 188 HG2 0.03 0.01 -0.29 -0.04 1.46 1.16 3hifA1 LYS 188 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 3hifA1 LYS 188 HD2 0.03 0.07 0.01 -0.04 1.69 1.76 3hifA1 LYS 188 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 3hifA1 LYS 188 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3hifA1 LYS 188 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3hifA1 MET 189 H 0.05 0.41 -0.13 -0.55 8.47 8.25 3hifA1 MET 189 HA 0.04 0.05 0.39 -0.75 4.52 4.25 3hifA1 MET 189 HB2 0.10 0.07 0.15 -0.04 2.15 2.43 3hifA1 MET 189 HB3 0.07 0.07 0.20 -0.04 2.03 2.32 3hifA1 MET 189 HG2 0.05 -0.04 -0.23 -0.04 2.63 2.37 3hifA1 MET 189 HG3 0.07 0.04 0.01 -0.04 2.56 2.64 3hifA1 MET 189 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 3hifA1 LEU 190 H 0.01 0.56 -0.10 -0.55 8.37 8.29 3hifA1 LEU 190 HA 0.01 0.05 0.35 -0.75 4.35 4.01 3hifA1 LEU 190 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 3hifA1 LEU 190 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.49 3hifA1 LEU 190 HG -0.02 0.20 0.08 -0.04 1.64 1.86 3hifA1 LEU 190 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 3hifA1 LEU 190 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3hifA1 GLU 191 H 0.00 0.42 -0.43 -0.55 8.60 8.05 3hifA1 GLU 191 HA -0.01 0.19 0.72 -0.75 4.29 4.43 3hifA1 GLU 191 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3hifA1 GLU 191 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 3hifA1 GLU 191 HG2 0.03 -0.00 0.01 -0.04 2.34 2.33 3hifA1 GLU 191 HG3 0.00 0.18 0.28 -0.04 2.34 2.77 3hifA1 ASP 192 H 0.03 0.48 -0.05 -0.55 8.40 8.31 3hifA1 ASP 192 HA 0.04 0.03 0.60 -0.75 4.63 4.55 3hifA1 ASP 192 HB2 0.04 0.15 0.19 -0.04 2.71 3.05 3hifA1 ASP 192 HB3 0.03 -0.07 0.09 -0.04 2.70 2.72 3hifA1 GLN 193 H 0.04 0.29 -0.29 -0.55 8.47 7.96 3hifA1 GLN 193 HA 0.06 0.09 0.57 -0.75 4.36 4.32 3hifA1 GLN 193 HB2 0.05 -0.00 0.03 -0.04 2.15 2.18 3hifA1 GLN 193 HB3 0.06 -0.02 0.11 -0.04 2.02 2.12 3hifA1 GLN 193 HG2 0.04 0.63 0.06 -0.04 2.40 3.08 3hifA1 GLN 193 HG3 0.04 -0.10 -0.09 -0.04 2.39 2.21 3hifA1 GLN 193 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 3hifA1 GLN 193 HE22 0.05 0.00 0.03 -0.04 7.69 7.73 3hifA1 ASN 194 H 0.08 0.26 -0.70 -0.55 8.53 7.62 3hifA1 ASN 194 HA 0.19 0.09 0.30 -0.75 4.76 4.59 3hifA1 ASN 194 HB2 0.14 0.17 0.01 -0.04 2.88 3.15 3hifA1 ASN 194 HB3 0.08 -0.09 0.23 -0.04 2.79 2.97 3hifA1 ASN 194 HD21 0.04 -0.10 0.06 -0.04 7.03 6.99 3hifA1 ASN 194 HD22 0.08 0.26 0.16 -0.04 7.74 8.20 3hifA1 LEU 195 H 0.06 0.38 0.06 -0.55 8.37 8.32 3hifA1 LEU 195 HA 0.16 0.17 0.87 -0.75 4.35 4.80 3hifA1 LEU 195 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 3hifA1 LEU 195 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 3hifA1 LEU 195 HG 0.09 0.11 -0.30 -0.04 1.64 1.49 3hifA1 LEU 195 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3hifA1 LEU 195 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 3hifA1 ILE 196 H -0.15 0.24 0.15 -0.55 8.25 7.94 3hifA1 ILE 196 HA -0.83 0.30 0.85 -0.75 4.18 3.74 3hifA1 ILE 196 HB -0.23 -0.03 0.03 -0.04 1.89 1.61 3hifA1 ILE 196 HG12 -0.10 -0.04 -0.29 -0.04 1.49 1.01 3hifA1 ILE 196 HG13 -0.12 -0.01 -0.45 -0.04 1.21 0.59 3hifA1 ILE 196 HG23 -0.16 -0.02 -0.25 -0.04 0.93 0.46 3hifA1 ILE 196 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.61 3hifA1 SER 197 H -0.33 0.36 0.25 -0.55 8.46 8.19 3hifA1 SER 197 HA -0.07 0.14 0.78 -0.75 4.49 4.59 3hifA1 SER 197 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 3hifA1 SER 197 HB3 0.03 0.09 -0.12 -0.04 3.93 3.89 3hifA1 ALA 198 H -0.02 0.21 0.14 -0.55 8.40 8.19 3hifA1 ALA 198 HA -0.02 0.32 1.07 -0.75 4.34 4.95 3hifA1 ALA 198 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 3hifA1 HIS 199 H 0.05 0.71 0.10 -0.55 8.41 8.73 3hifA1 HIS 199 HA -0.01 0.07 0.65 -0.75 4.63 4.58 3hifA1 HIS 199 HB2 -0.01 0.07 -0.21 -0.04 3.26 3.07 3hifA1 HIS 199 HB3 -0.01 -0.01 0.12 -0.04 3.20 3.26 3hifA1 HIS 199 HD2 0.00 0.05 0.04 -0.04 6.97 7.01 3hifA1 HIS 199 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 3hifA1 GLY 200 H -0.14 0.16 0.06 -0.55 8.43 7.96 3hifA1 GLY 200 HA2 -0.09 0.02 0.35 -0.51 4.01 3.78 3hifA1 GLY 200 HA3 -0.08 0.06 0.63 -0.51 4.01 4.11 3hifA1 LYS 201 H -0.00 0.17 0.22 -0.55 8.42 8.25 3hifA1 LYS 201 HA -0.01 0.18 0.65 -0.75 4.32 4.38 3hifA1 LYS 201 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3hifA1 LYS 201 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 3hifA1 LYS 201 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 3hifA1 LYS 201 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.24 3hifA1 LYS 201 HD2 -0.02 -0.08 -0.21 -0.04 1.69 1.34 3hifA1 LYS 201 HD3 -0.01 0.05 0.00 -0.04 1.68 1.69 3hifA1 LYS 201 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3hifA1 LYS 201 HE3 -0.01 -0.11 -0.01 -0.04 2.99 2.82 3hifA1 THR 202 H 0.03 0.28 -0.21 -0.55 8.28 7.83 3hifA1 THR 202 HA -0.00 0.24 0.81 -0.75 4.39 4.68 3hifA1 THR 202 HB 0.07 0.10 0.17 -0.04 4.32 4.62 3hifA1 THR 202 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 3hifA1 ILE 203 H -0.03 0.68 0.31 -0.55 8.25 8.65 3hifA1 ILE 203 HA -0.07 0.31 1.00 -0.75 4.18 4.68 3hifA1 ILE 203 HB -0.05 -0.04 0.00 -0.04 1.89 1.76 3hifA1 ILE 203 HG12 -0.03 -0.01 -0.63 -0.04 1.49 0.78 3hifA1 ILE 203 HG13 -0.04 -0.03 -0.19 -0.04 1.21 0.91 3hifA1 ILE 203 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.55 3hifA1 ILE 203 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 3hifA1 VAL 204 H -0.17 0.48 0.27 -0.55 8.24 8.27 3hifA1 VAL 204 HA -0.15 0.14 1.17 -0.75 4.13 4.55 3hifA1 VAL 204 HB -0.33 -0.05 0.06 -0.04 2.12 1.76 3hifA1 VAL 204 HG13 -0.46 -0.00 -0.47 -0.04 0.97 0.00 3hifA1 VAL 204 HG23 -0.30 -0.02 -0.19 -0.04 0.95 0.41 3hifA1 VAL 205 H -0.11 1.06 0.49 -0.55 8.24 9.13 3hifA1 VAL 205 HA -0.23 0.09 0.88 -0.75 4.13 4.11 3hifA1 VAL 205 HB -0.04 -0.02 0.22 -0.04 2.12 2.23 3hifA1 VAL 205 HG13 -0.04 0.05 -0.08 -0.04 0.97 0.86 3hifA1 VAL 205 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 3hifA1 TYR 206 H -0.29 0.52 0.27 -0.55 8.29 8.25 3hifA1 TYR 206 HA -0.07 -0.01 0.22 -0.75 4.56 3.94 3hifA1 TYR 206 HB2 -0.14 0.10 0.10 -0.04 3.06 3.08 3hifA1 TYR 206 HB3 -0.27 -0.05 0.03 -0.04 2.98 2.65 3hifA1 TYR 206 HD2 -0.12 0.14 -0.43 -0.04 7.15 6.70 3hifA1 TYR 206 HE2 -0.10 -0.06 -0.28 -0.04 6.85 6.37 3hifA1 GLY 207 H 0.06 0.41 0.23 -0.55 8.43 8.58 3hifA1 GLY 207 HA2 0.07 0.03 0.26 -0.51 4.01 3.85 3hifA1 GLY 207 HA3 0.09 0.10 0.36 -0.51 4.01 4.05