============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 12 0.900 41.697 19.917 -9.178 -99.200 -91.000 TRP 14 1.040 43.864 22.617 -2.405 -99.200 -91.000 TRP6 14 1.020 42.023 23.429 -3.658 -99.200 -91.000 TYR 19 0.840 31.444 9.531 -6.410 -99.200 -91.000 HIS 20 0.900 24.499 7.524 0.988 -99.200 -91.000 TYR 21 0.840 25.386 2.716 0.697 -99.200 -91.000 PHE 24 1.000 30.310 15.050 -6.364 -99.200 -91.000 TRP 35 1.040 41.590 13.384 11.008 -99.200 -91.000 TRP6 35 1.020 39.542 13.271 12.185 -99.200 -91.000 HIS 41 0.900 24.746 20.920 3.252 -99.200 -91.000 TYR 47 0.840 30.002 9.838 5.478 -99.200 -91.000 TRP 50 1.040 36.020 7.820 -5.604 -99.200 -91.000 TRP6 50 1.020 37.716 6.368 -6.367 -99.200 -91.000 HIS 54 0.900 40.916 18.512 -14.037 -99.200 -91.000 PHE 57 1.000 30.424 11.702 -15.171 -99.200 -91.000 PHE 65 1.000 36.853 3.277 -2.100 -99.200 -91.000 PHE 66 1.000 42.446 7.064 1.189 -99.200 -91.000 PHE 72 1.000 34.939 12.396 15.021 -99.200 -91.000 HIS 74 0.900 30.558 23.284 15.939 -99.200 -91.000 PHE 77 1.000 23.792 21.620 9.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hiaA1 ILE 16 HA 0.01 -0.07 0.19 -0.75 4.18 3.56 1hiaA1 ILE 16 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 1hiaA1 ILE 16 HG12 0.01 -0.00 0.02 -0.04 1.49 1.47 1hiaA1 ILE 16 HG13 0.00 -0.00 -0.01 -0.04 1.21 1.16 1hiaA1 ILE 16 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 1hiaA1 ILE 16 HD13 0.03 0.00 0.00 -0.04 0.88 0.87 1hiaA1 ILE 17 H 0.01 0.10 0.08 -0.55 8.25 7.89 1hiaA1 ILE 17 HA 0.01 0.10 0.64 -0.75 4.18 4.17 1hiaA1 ILE 17 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1hiaA1 ILE 17 HG12 0.01 -0.03 0.08 -0.04 1.49 1.51 1hiaA1 ILE 17 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 1hiaA1 ILE 17 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 1hiaA1 ILE 17 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 1hiaA1 GLY 18 H 0.01 0.14 0.16 -0.55 8.43 8.19 1hiaA1 GLY 18 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1hiaA1 GLY 18 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1hiaA1 GLY 19 H 0.01 0.10 -0.52 -0.55 8.43 7.47 1hiaA1 GLY 19 HA2 0.01 0.16 0.69 -0.51 4.01 4.37 1hiaA1 GLY 19 HA3 0.01 0.01 0.20 -0.51 4.01 3.72 1hiaA1 ARG 20 H 0.01 0.27 0.12 -0.55 8.46 8.31 1hiaA1 ARG 20 HA 0.01 0.10 0.52 -0.75 4.34 4.20 1hiaA1 ARG 20 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 1hiaA1 ARG 20 HB3 0.01 0.07 -0.29 -0.04 1.80 1.56 1hiaA1 ARG 20 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.49 1hiaA1 ARG 20 HG3 0.03 0.25 -0.31 -0.04 1.67 1.60 1hiaA1 ARG 20 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.13 1hiaA1 ARG 20 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 1hiaA1 GLU 21 H 0.01 0.09 0.10 -0.55 8.60 8.26 1hiaA1 GLU 21 HA -0.02 0.01 0.38 -0.75 4.29 3.90 1hiaA1 GLU 21 HB2 0.03 -0.02 0.12 -0.04 2.09 2.19 1hiaA1 GLU 21 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1hiaA1 GLU 21 HG2 0.21 0.31 -0.22 -0.04 2.34 2.59 1hiaA1 GLU 21 HG3 0.06 -0.03 0.03 -0.04 2.34 2.37 1hiaA1 CYS 22 H -0.01 0.08 0.16 -0.55 8.50 8.18 1hiaA1 CYS 22 HA 0.08 0.12 0.55 -0.75 4.58 4.57 1hiaA1 CYS 22 HB2 0.11 0.03 -0.06 -0.04 2.97 3.01 1hiaA1 CYS 22 HB3 0.15 -0.04 0.06 -0.04 2.97 3.10 1hiaA1 GLU 23 H 0.10 0.11 0.13 -0.55 8.60 8.40 1hiaA1 GLU 23 HA 0.04 0.07 0.37 -0.75 4.29 4.03 1hiaA1 GLU 23 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 1hiaA1 GLU 23 HB3 0.01 -0.11 -0.03 -0.04 1.99 1.82 1hiaA1 GLU 23 HG2 0.01 0.01 0.02 -0.04 2.34 2.35 1hiaA1 GLU 23 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1hiaA1 LYS 24 H -0.07 0.14 0.16 -0.55 8.42 8.10 1hiaA1 LYS 24 HA -0.19 0.14 0.29 -0.75 4.32 3.81 1hiaA1 LYS 24 HB2 -0.16 -0.04 0.14 -0.04 1.87 1.78 1hiaA1 LYS 24 HB3 -0.21 0.03 0.01 -0.04 1.79 1.59 1hiaA1 LYS 24 HG2 -0.26 0.00 0.03 -0.04 1.46 1.19 1hiaA1 LYS 24 HG3 -0.76 -0.01 0.03 -0.04 1.46 0.68 1hiaA1 LYS 24 HD2 -0.38 -0.00 -0.01 -0.04 1.69 1.26 1hiaA1 LYS 24 HD3 -0.58 0.14 -0.01 -0.04 1.68 1.19 1hiaA1 LYS 24 HE2 -0.10 -0.13 0.16 -0.04 2.99 2.88 1hiaA1 LYS 24 HE3 -0.09 0.01 0.03 -0.04 2.99 2.90 1hiaA1 ASN 25 H -0.08 0.02 -0.42 -0.55 8.53 7.50 1hiaA1 ASN 25 HA -0.23 0.23 0.62 -0.75 4.76 4.63 1hiaA1 ASN 25 HB2 -0.09 0.04 0.15 -0.04 2.88 2.94 1hiaA1 ASN 25 HB3 -0.09 -0.01 -0.03 -0.04 2.79 2.63 1hiaA1 ASN 25 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 1hiaA1 ASN 25 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.69 1hiaA1 SER 26 H -0.13 0.50 -0.31 -0.55 8.46 7.98 1hiaA1 SER 26 HA -0.06 0.27 1.03 -0.75 4.49 4.97 1hiaA1 SER 26 HB2 0.11 0.01 0.17 -0.04 3.95 4.21 1hiaA1 SER 26 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 1hiaA1 HIS 27 H -0.81 0.17 -0.17 -0.55 8.41 7.06 1hiaA1 HIS 27 HA -2.19 0.14 0.77 -0.75 4.63 2.60 1hiaA1 HIS 27 HB2 -0.62 -0.04 0.20 -0.04 3.26 2.76 1hiaA1 HIS 27 HB3 -0.33 0.03 -0.11 -0.04 3.20 2.75 1hiaA1 HIS 27 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 1hiaA1 HIS 27 HE1 0.04 0.30 0.07 -0.04 7.75 8.12 1hiaA1 PRO 28 HA -0.34 0.14 0.41 -0.51 4.44 4.15 1hiaA1 PRO 28 HB2 -0.14 0.05 0.01 -0.04 2.28 2.15 1hiaA1 PRO 28 HB3 -0.24 0.04 0.06 -0.04 2.02 1.84 1hiaA1 PRO 28 HG2 -0.32 0.01 -0.01 -0.04 2.03 1.67 1hiaA1 PRO 28 HG3 -0.15 0.08 -0.00 -0.04 2.03 1.91 1hiaA1 PRO 28 HD2 -0.77 0.17 -0.24 -0.04 3.68 2.80 1hiaA1 PRO 28 HD3 -0.44 0.14 -0.20 -0.04 3.65 3.10 1hiaA1 TRP 29 H -1.60 0.07 -0.31 -0.55 7.97 5.58 1hiaA1 TRP 29 HA 0.04 0.14 0.60 -0.75 4.62 4.64 1hiaA1 TRP 29 HB2 0.03 -0.06 0.03 -0.04 3.23 3.20 1hiaA1 TRP 29 HB3 0.02 0.10 0.10 -0.04 3.23 3.41 1hiaA1 TRP 29 HD1 0.02 0.03 -0.01 -0.04 7.22 7.21 1hiaA1 TRP 29 HE1 0.02 0.03 -0.01 -0.04 10.20 10.21 1hiaA1 TRP 29 HE3 0.06 0.03 -0.13 -0.04 7.59 7.51 1hiaA1 TRP 29 HZ2 0.05 0.12 0.15 -0.04 7.44 7.72 1hiaA1 TRP 29 HZ3 0.07 -0.00 0.04 -0.04 7.13 7.19 1hiaA1 TRP 29 HH2 0.08 -0.00 0.07 -0.04 7.19 7.29 1hiaA1 GLN 30 H -0.21 0.29 -0.22 -0.55 8.47 7.78 1hiaA1 GLN 30 HA 0.33 0.10 0.59 -0.75 4.36 4.63 1hiaA1 GLN 30 HB2 0.25 -0.08 0.14 -0.04 2.15 2.42 1hiaA1 GLN 30 HB3 0.07 0.18 0.18 -0.04 2.02 2.41 1hiaA1 GLN 30 HG2 0.04 -0.02 -0.09 -0.04 2.40 2.29 1hiaA1 GLN 30 HG3 0.15 0.10 -0.50 -0.04 2.39 2.09 1hiaA1 GLN 30 HE21 0.14 -0.09 0.11 -0.04 6.97 7.09 1hiaA1 GLN 30 HE22 0.16 0.20 0.12 -0.04 7.69 8.13 1hiaA1 VAL 31 H 0.17 0.36 0.24 -0.55 8.24 8.46 1hiaA1 VAL 31 HA 0.17 0.25 0.77 -0.75 4.13 4.56 1hiaA1 VAL 31 HB 0.09 -0.15 -0.20 -0.04 2.12 1.81 1hiaA1 VAL 31 HG13 0.08 -0.00 -0.33 -0.04 0.97 0.68 1hiaA1 VAL 31 HG23 0.09 0.04 -0.26 -0.04 0.95 0.78 1hiaA1 ALA 32 H 0.29 0.63 0.34 -0.55 8.40 9.11 1hiaA1 ALA 32 HA 0.38 0.18 0.93 -0.75 4.34 5.07 1hiaA1 ALA 32 HB3 0.51 -0.02 0.07 -0.04 1.41 1.93 1hiaA1 ILE 33 H -0.18 0.66 0.29 -0.55 8.25 8.47 1hiaA1 ILE 33 HA 0.16 0.27 1.15 -0.75 4.18 5.00 1hiaA1 ILE 33 HB -0.15 -0.01 0.04 -0.04 1.89 1.72 1hiaA1 ILE 33 HG12 -0.04 -0.01 -0.21 -0.04 1.49 1.19 1hiaA1 ILE 33 HG13 0.01 -0.08 -0.60 -0.04 1.21 0.50 1hiaA1 ILE 33 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 1hiaA1 ILE 33 HD13 -0.11 0.05 -0.26 -0.04 0.88 0.52 1hiaA1 TYR 34 H 0.43 0.61 0.31 -0.55 8.29 9.09 1hiaA1 TYR 34 HA 0.07 0.19 0.98 -0.75 4.56 5.05 1hiaA1 TYR 34 HB2 0.26 0.01 0.05 -0.04 3.06 3.34 1hiaA1 TYR 34 HB3 0.21 -0.08 -0.25 -0.04 2.98 2.82 1hiaA1 TYR 34 HD2 0.37 0.05 -0.51 -0.04 7.15 7.01 1hiaA1 TYR 34 HE2 0.21 0.03 -0.14 -0.04 6.85 6.90 1hiaA1 HIS 35 H 0.23 0.71 0.10 -0.55 8.41 8.90 1hiaA1 HIS 35 HA -0.06 0.25 0.93 -0.75 4.63 5.00 1hiaA1 HIS 35 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.20 1hiaA1 HIS 35 HB3 0.04 0.01 0.16 -0.04 3.20 3.37 1hiaA1 HIS 35 HD2 -0.36 0.64 0.22 -0.04 6.97 7.43 1hiaA1 HIS 35 HE1 0.13 -0.00 0.00 -0.04 7.75 7.83 1hiaA1 TYR 36 H -0.14 0.15 -0.12 -0.55 8.29 7.63 1hiaA1 TYR 36 HA -0.00 0.00 0.29 -0.75 4.56 4.10 1hiaA1 TYR 36 HB2 -0.20 0.15 0.05 -0.04 3.06 3.03 1hiaA1 TYR 36 HB3 -0.06 0.01 0.12 -0.04 2.98 3.00 1hiaA1 TYR 36 HD2 -0.25 0.02 -0.05 -0.04 7.15 6.83 1hiaA1 TYR 36 HE2 -0.07 0.00 -0.03 -0.04 6.85 6.72 1hiaA1 SER 38 H 0.24 0.07 -0.12 -0.55 8.46 8.10 1hiaA1 SER 38 HA 0.21 -0.02 0.29 -0.75 4.49 4.21 1hiaA1 SER 38 HB2 0.13 -0.05 0.03 -0.04 3.95 4.02 1hiaA1 SER 38 HB3 0.13 -0.08 -0.44 -0.04 3.93 3.50 1hiaA1 SER 39 H 0.26 0.42 -0.62 -0.55 8.46 7.97 1hiaA1 SER 39 HA 0.25 0.12 0.85 -0.75 4.49 4.95 1hiaA1 SER 39 HB2 0.16 -0.01 0.05 -0.04 3.95 4.11 1hiaA1 SER 39 HB3 0.19 0.12 0.09 -0.04 3.93 4.29 1hiaA1 PHE 40 H 0.16 0.14 0.13 -0.55 8.34 8.22 1hiaA1 PHE 40 HA -0.84 0.03 0.54 -0.75 4.62 3.60 1hiaA1 PHE 40 HB2 -0.57 -0.01 0.04 -0.04 3.15 2.57 1hiaA1 PHE 40 HB3 -0.18 0.00 0.08 -0.04 3.06 2.93 1hiaA1 PHE 40 HD2 -0.41 -0.01 -0.17 -0.04 7.28 6.64 1hiaA1 PHE 40 HE2 -0.06 -0.03 -0.07 -0.04 7.38 7.18 1hiaA1 PHE 40 HZ -0.05 -0.02 -0.17 -0.04 7.32 7.04 1hiaA1 GLN 41 H -0.88 0.51 0.40 -0.55 8.47 7.95 1hiaA1 GLN 41 HA -0.14 0.17 0.96 -0.75 4.36 4.60 1hiaA1 GLN 41 HB2 -0.04 -0.02 -0.15 -0.04 2.15 1.90 1hiaA1 GLN 41 HB3 -0.15 0.07 0.06 -0.04 2.02 1.96 1hiaA1 GLN 41 HG2 -0.08 -0.02 -0.18 -0.04 2.40 2.09 1hiaA1 GLN 41 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 1hiaA1 GLN 41 HE21 -0.10 -0.03 -0.02 -0.04 6.97 6.78 1hiaA1 GLN 41 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1hiaA1 CYS 42 H -0.67 0.44 0.40 -0.55 8.50 8.12 1hiaA1 CYS 42 HA -0.22 0.16 0.78 -0.75 4.58 4.55 1hiaA1 CYS 42 HB2 -0.17 0.00 0.04 -0.04 2.97 2.80 1hiaA1 CYS 42 HB3 -0.13 -0.05 0.24 -0.04 2.97 3.00 1hiaA1 GLY 43 H -0.04 0.09 0.21 -0.55 8.43 8.13 1hiaA1 GLY 43 HA2 0.10 0.32 0.95 -0.51 4.01 4.87 1hiaA1 GLY 43 HA3 0.10 0.02 0.43 -0.51 4.01 4.05 1hiaA1 GLY 44 H 0.10 0.41 0.37 -0.55 8.43 8.77 1hiaA1 GLY 44 HA2 0.00 0.13 0.60 -0.51 4.01 4.23 1hiaA1 GLY 44 HA3 0.02 -0.00 0.24 -0.51 4.01 3.75 1hiaA1 VAL 45 H 0.04 0.48 0.33 -0.55 8.24 8.54 1hiaA1 VAL 45 HA 0.19 0.26 0.88 -0.75 4.13 4.71 1hiaA1 VAL 45 HB 0.02 -0.05 0.08 -0.04 2.12 2.12 1hiaA1 VAL 45 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 1hiaA1 VAL 45 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 1hiaA1 LEU 46 H 0.19 0.55 0.25 -0.55 8.37 8.82 1hiaA1 LEU 46 HA 0.07 0.11 0.73 -0.75 4.35 4.50 1hiaA1 LEU 46 HB2 0.10 0.07 0.13 -0.04 1.64 1.90 1hiaA1 LEU 46 HB3 0.15 -0.05 0.21 -0.04 1.64 1.91 1hiaA1 LEU 46 HG 0.05 -0.01 -0.26 -0.04 1.64 1.39 1hiaA1 LEU 46 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 1hiaA1 LEU 46 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1hiaA1 VAL 47 H 0.07 0.41 0.37 -0.55 8.24 8.54 1hiaA1 VAL 47 HA 0.01 0.14 0.72 -0.75 4.13 4.25 1hiaA1 VAL 47 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1hiaA1 VAL 47 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 1hiaA1 VAL 47 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 1hiaA1 ASN 48 H 0.09 0.43 0.21 -0.55 8.53 8.71 1hiaA1 ASN 48 HA 0.04 0.21 0.69 -0.75 4.76 4.95 1hiaA1 ASN 48 HB2 -0.01 0.10 -0.21 -0.04 2.88 2.73 1hiaA1 ASN 48 HB3 0.22 -0.08 -0.03 -0.04 2.79 2.86 1hiaA1 ASN 48 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 1hiaA1 ASN 48 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 1hiaA1 PRO 49 HA -0.00 0.10 0.42 -0.51 4.44 4.45 1hiaA1 PRO 49 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 1hiaA1 PRO 49 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 1hiaA1 PRO 49 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1hiaA1 PRO 49 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 1hiaA1 PRO 49 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1hiaA1 PRO 49 HD3 0.04 0.17 0.14 -0.04 3.65 3.96 1hiaA1 LYS 50 H 0.12 0.01 -0.47 -0.55 8.42 7.53 1hiaA1 LYS 50 HA -0.21 0.30 0.94 -0.75 4.32 4.59 1hiaA1 LYS 50 HB2 -0.23 0.01 0.18 -0.04 1.87 1.78 1hiaA1 LYS 50 HB3 -0.09 0.02 -0.12 -0.04 1.79 1.56 1hiaA1 LYS 50 HG2 0.10 -0.05 -0.05 -0.04 1.46 1.43 1hiaA1 LYS 50 HG3 -0.08 0.01 -0.08 -0.04 1.46 1.27 1hiaA1 LYS 50 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1hiaA1 LYS 50 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1hiaA1 LYS 50 HE2 -0.36 -0.01 0.07 -0.04 2.99 2.65 1hiaA1 LYS 50 HE3 -0.16 0.03 0.05 -0.04 2.99 2.86 1hiaA1 TRP 51 H 0.13 0.58 -0.06 -0.55 7.97 8.07 1hiaA1 TRP 51 HA -0.07 0.16 0.82 -0.75 4.62 4.78 1hiaA1 TRP 51 HB2 -0.05 -0.11 -0.02 -0.04 3.23 3.00 1hiaA1 TRP 51 HB3 -0.05 0.04 -0.09 -0.04 3.23 3.09 1hiaA1 TRP 51 HD1 -0.05 -0.16 -0.27 -0.04 7.22 6.69 1hiaA1 TRP 51 HE1 -0.05 -0.01 -0.06 -0.04 10.20 10.04 1hiaA1 TRP 51 HE3 -0.01 0.01 0.04 -0.04 7.59 7.58 1hiaA1 TRP 51 HZ2 -0.09 -0.01 -0.03 -0.04 7.44 7.26 1hiaA1 TRP 51 HZ3 0.10 -0.01 -0.01 -0.04 7.13 7.17 1hiaA1 TRP 51 HH2 -0.52 -0.00 -0.05 -0.04 7.19 6.58 1hiaA1 VAL 52 H 0.16 0.25 0.16 -0.55 8.24 8.26 1hiaA1 VAL 52 HA 0.07 0.26 1.10 -0.75 4.13 4.80 1hiaA1 VAL 52 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 1hiaA1 VAL 52 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.58 1hiaA1 VAL 52 HG23 -0.04 0.00 -0.31 -0.04 0.95 0.57 1hiaA1 LEU 53 H 0.03 0.77 0.40 -0.55 8.37 9.02 1hiaA1 LEU 53 HA 0.01 0.15 0.95 -0.75 4.35 4.71 1hiaA1 LEU 53 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 1hiaA1 LEU 53 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.76 1hiaA1 LEU 53 HG -0.04 -0.02 -0.09 -0.04 1.64 1.45 1hiaA1 LEU 53 HD13 -0.03 0.03 0.07 -0.04 0.93 0.96 1hiaA1 LEU 53 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 1hiaA1 THR 54 H -0.05 0.26 0.17 -0.55 8.28 8.11 1hiaA1 THR 54 HA -0.07 0.14 0.71 -0.75 4.39 4.42 1hiaA1 THR 54 HB -0.09 -0.02 -0.17 -0.04 4.32 4.00 1hiaA1 THR 54 HG23 -0.15 0.05 -0.17 -0.04 1.22 0.91 1hiaA1 ALA 55 H -0.20 0.17 0.14 -0.55 8.40 7.97 1hiaA1 ALA 55 HA -0.23 0.14 0.70 -0.75 4.34 4.20 1hiaA1 ALA 55 HB3 -0.52 0.01 0.09 -0.04 1.41 0.96 1hiaA1 ALA 56 H -0.42 0.18 0.20 -0.55 8.40 7.81 1hiaA1 ALA 56 HA -0.19 0.13 0.46 -0.75 4.34 3.99 1hiaA1 ALA 56 HB3 -0.62 0.02 0.13 -0.04 1.41 0.90 1hiaA1 HIS 57 H -0.52 0.05 -0.14 -0.55 8.41 7.25 1hiaA1 HIS 57 HA 0.03 0.14 0.44 -0.75 4.63 4.49 1hiaA1 HIS 57 HB2 0.07 0.07 0.12 -0.04 3.26 3.48 1hiaA1 HIS 57 HB3 0.02 -0.04 0.07 -0.04 3.20 3.21 1hiaA1 HIS 57 HD2 -0.02 0.08 -0.31 -0.04 6.97 6.67 1hiaA1 HIS 57 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 1hiaA1 CYS 58 H -0.31 0.21 -0.75 -0.55 8.50 7.11 1hiaA1 CYS 58 HA -0.02 0.15 0.48 -0.75 4.58 4.43 1hiaA1 CYS 58 HB2 -0.19 0.24 0.03 -0.04 2.97 3.01 1hiaA1 CYS 58 HB3 -0.10 -0.02 0.02 -0.04 2.97 2.83 1hiaA1 LYS 59 H -0.01 0.27 -0.41 -0.55 8.42 7.71 1hiaA1 LYS 59 HA 0.20 -0.04 0.30 -0.75 4.32 4.02 1hiaA1 LYS 59 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 1hiaA1 LYS 59 HB3 0.06 -0.00 0.02 -0.04 1.79 1.83 1hiaA1 LYS 59 HG2 0.07 0.04 -0.18 -0.04 1.46 1.36 1hiaA1 LYS 59 HG3 0.13 -0.06 -0.01 -0.04 1.46 1.48 1hiaA1 LYS 59 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.68 1hiaA1 LYS 59 HD3 0.06 -0.01 -0.08 -0.04 1.68 1.61 1hiaA1 LYS 59 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.93 1hiaA1 LYS 59 HE3 0.02 -0.00 -0.10 -0.04 2.99 2.87 1hiaA1 ASN 60 H 0.12 0.22 0.17 -0.55 8.53 8.49 1hiaA1 ASN 60 HA -0.16 0.13 0.56 -0.75 4.76 4.54 1hiaA1 ASN 60 HB2 -0.22 0.18 -0.30 -0.04 2.88 2.49 1hiaA1 ASN 60 HB3 -0.45 -0.04 -0.05 -0.04 2.79 2.22 1hiaA1 ASN 60 HD21 -0.51 -0.03 0.02 -0.04 7.03 6.47 1hiaA1 ASN 60 HD22 -0.41 0.08 -0.07 -0.04 7.74 7.30 1hiaA1 ASP 61 H -0.14 0.16 0.14 -0.55 8.40 8.00 1hiaA1 ASP 61 HA -0.15 0.12 0.46 -0.75 4.63 4.30 1hiaA1 ASP 61 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 1hiaA1 ASP 61 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1hiaA1 ASN 62 H -0.25 0.18 -0.14 -0.55 8.53 7.78 1hiaA1 ASN 62 HA -0.33 0.16 0.80 -0.75 4.76 4.63 1hiaA1 ASN 62 HB2 -0.40 0.07 -0.19 -0.04 2.88 2.32 1hiaA1 ASN 62 HB3 -1.32 -0.06 0.01 -0.04 2.79 1.38 1hiaA1 ASN 62 HD21 -0.18 -0.00 -0.18 -0.04 7.03 6.63 1hiaA1 ASN 62 HD22 -0.52 -0.07 -0.54 -0.04 7.74 6.57 1hiaA1 TYR 63 H -0.12 0.22 0.21 -0.55 8.29 8.05 1hiaA1 TYR 63 HA -0.03 0.36 1.08 -0.75 4.56 5.21 1hiaA1 TYR 63 HB2 -0.09 -0.09 -0.04 -0.04 3.06 2.80 1hiaA1 TYR 63 HB3 -0.06 0.01 -0.09 -0.04 2.98 2.79 1hiaA1 TYR 63 HD2 -0.06 0.03 -0.13 -0.04 7.15 6.96 1hiaA1 TYR 63 HE2 -0.07 0.09 -0.10 -0.04 6.85 6.73 1hiaA1 GLU 64 H 0.13 0.43 0.19 -0.55 8.60 8.81 1hiaA1 GLU 64 HA -0.28 0.22 0.90 -0.75 4.29 4.38 1hiaA1 GLU 64 HB2 0.21 -0.08 0.14 -0.04 2.09 2.32 1hiaA1 GLU 64 HB3 0.08 0.04 0.02 -0.04 1.99 2.09 1hiaA1 GLU 64 HG2 0.15 0.10 -0.09 -0.04 2.34 2.47 1hiaA1 GLU 64 HG3 0.06 -0.09 -0.44 -0.04 2.34 1.83 1hiaA1 VAL 65 H -0.36 0.62 0.26 -0.55 8.24 8.21 1hiaA1 VAL 65 HA 0.04 0.22 0.87 -0.75 4.13 4.51 1hiaA1 VAL 65 HB -0.12 0.01 0.05 -0.04 2.12 2.02 1hiaA1 VAL 65 HG13 -0.00 -0.00 -0.27 -0.04 0.97 0.65 1hiaA1 VAL 65 HG23 -0.11 -0.02 -0.20 -0.04 0.95 0.59 1hiaA1 TRP 66 H 0.34 0.69 0.41 -0.55 7.97 8.87 1hiaA1 TRP 66 HA 0.13 0.26 1.08 -0.75 4.62 5.33 1hiaA1 TRP 66 HB2 0.26 -0.01 0.22 -0.04 3.23 3.67 1hiaA1 TRP 66 HB3 0.15 -0.01 0.00 -0.04 3.23 3.33 1hiaA1 TRP 66 HD1 0.04 0.01 -0.13 -0.04 7.22 7.09 1hiaA1 TRP 66 HE1 -0.22 -0.04 -0.10 -0.04 10.20 9.80 1hiaA1 TRP 66 HE3 0.11 0.07 -0.03 -0.04 7.59 7.69 1hiaA1 TRP 66 HZ2 -0.05 -0.02 -0.05 -0.04 7.44 7.28 1hiaA1 TRP 66 HZ3 0.06 -0.00 -0.23 -0.04 7.13 6.93 1hiaA1 TRP 66 HH2 -0.03 -0.00 -0.06 -0.04 7.19 7.06 1hiaA1 LEU 67 H 0.37 0.73 0.37 -0.55 8.37 9.29 1hiaA1 LEU 67 HA 0.21 0.22 1.00 -0.75 4.35 5.03 1hiaA1 LEU 67 HB2 0.28 0.04 0.08 -0.04 1.64 2.00 1hiaA1 LEU 67 HB3 0.16 0.03 0.06 -0.04 1.64 1.85 1hiaA1 LEU 67 HG 0.13 -0.08 -0.32 -0.04 1.64 1.32 1hiaA1 LEU 67 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1hiaA1 LEU 67 HD23 0.07 0.02 -0.10 -0.04 0.89 0.83 1hiaA1 GLY 69 H 0.12 0.29 0.14 -0.55 8.43 8.43 1hiaA1 GLY 69 HA2 0.05 0.07 0.29 -0.51 4.01 3.90 1hiaA1 GLY 69 HA3 0.10 0.19 0.32 -0.51 4.01 4.11 1hiaA1 ARG 70 H 0.15 0.14 -0.29 -0.55 8.46 7.90 1hiaA1 ARG 70 HA 0.09 0.15 0.75 -0.75 4.34 4.57 1hiaA1 ARG 70 HB2 0.07 0.05 -0.20 -0.04 1.90 1.77 1hiaA1 ARG 70 HB3 -0.01 -0.08 -0.15 -0.04 1.80 1.51 1hiaA1 ARG 70 HG2 0.09 -0.00 -0.31 -0.04 1.67 1.40 1hiaA1 ARG 70 HG3 0.23 0.04 -0.40 -0.04 1.67 1.49 1hiaA1 ARG 70 HD2 -0.20 -0.01 -0.08 -0.04 3.22 2.88 1hiaA1 ARG 70 HD3 -0.11 -0.01 -0.12 -0.04 3.22 2.94 1hiaA1 HIS 71 H 0.08 -0.07 0.04 -0.55 8.41 7.93 1hiaA1 HIS 71 HA -0.00 0.19 0.68 -0.75 4.63 4.75 1hiaA1 HIS 71 HB2 0.14 0.13 -0.13 -0.04 3.26 3.36 1hiaA1 HIS 71 HB3 0.03 -0.08 0.04 -0.04 3.20 3.15 1hiaA1 HIS 71 HD2 -0.00 -0.03 -0.19 -0.04 6.97 6.70 1hiaA1 HIS 71 HE1 0.05 0.41 -0.15 -0.04 7.75 8.01 1hiaA1 ASN 72 H 0.06 0.06 0.05 -0.55 8.53 8.16 1hiaA1 ASN 72 HA -0.10 0.18 0.83 -0.75 4.76 4.92 1hiaA1 ASN 72 HB2 0.11 0.01 -0.07 -0.04 2.88 2.89 1hiaA1 ASN 72 HB3 0.02 -0.00 0.02 -0.04 2.79 2.78 1hiaA1 ASN 72 HD21 0.06 0.04 -0.04 -0.04 7.03 7.05 1hiaA1 ASN 72 HD22 0.08 -0.02 -0.06 -0.04 7.74 7.69 1hiaA1 LEU 73 H -0.27 0.21 0.03 -0.55 8.37 7.79 1hiaA1 LEU 73 HA -0.26 0.08 0.40 -0.75 4.35 3.82 1hiaA1 LEU 73 HB2 -0.83 -0.02 0.07 -0.04 1.64 0.83 1hiaA1 LEU 73 HB3 -0.50 0.03 -0.01 -0.04 1.64 1.11 1hiaA1 LEU 73 HG -0.36 0.03 -0.04 -0.04 1.64 1.22 1hiaA1 LEU 73 HD13 -0.61 0.01 -0.04 -0.04 0.93 0.24 1hiaA1 LEU 73 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 1hiaA1 PHE 74 H -0.17 0.04 -0.19 -0.55 8.34 7.46 1hiaA1 PHE 74 HA -0.06 0.14 0.60 -0.75 4.62 4.55 1hiaA1 PHE 74 HB2 -0.04 -0.02 0.16 -0.04 3.15 3.21 1hiaA1 PHE 74 HB3 -0.03 0.03 0.10 -0.04 3.06 3.11 1hiaA1 PHE 74 HD2 -0.04 0.02 -0.01 -0.04 7.28 7.21 1hiaA1 PHE 74 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 1hiaA1 PHE 74 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 1hiaA1 GLU 75 H -0.04 0.71 -0.03 -0.55 8.60 8.70 1hiaA1 GLU 75 HA 0.01 -0.00 0.33 -0.75 4.29 3.87 1hiaA1 GLU 75 HB2 0.03 0.15 0.15 -0.04 2.09 2.38 1hiaA1 GLU 75 HB3 0.00 -0.03 -0.42 -0.04 1.99 1.50 1hiaA1 GLU 75 HG2 -0.02 0.01 -0.38 -0.04 2.34 1.91 1hiaA1 GLU 75 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 1hiaA1 ASN 76 H -0.03 0.21 0.16 -0.55 8.53 8.32 1hiaA1 ASN 76 HA -0.15 0.18 0.89 -0.75 4.76 4.93 1hiaA1 ASN 76 HB2 -0.07 0.01 0.04 -0.04 2.88 2.81 1hiaA1 ASN 76 HB3 -0.04 -0.03 0.10 -0.04 2.79 2.79 1hiaA1 ASN 76 HD21 0.02 0.03 -0.06 -0.04 7.03 6.97 1hiaA1 ASN 76 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1hiaA1 GLU 77 H -0.07 0.20 0.14 -0.55 8.60 8.32 1hiaA1 GLU 77 HA -0.01 0.23 1.00 -0.75 4.29 4.76 1hiaA1 GLU 77 HB2 0.01 0.04 0.08 -0.04 2.09 2.17 1hiaA1 GLU 77 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1hiaA1 GLU 77 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1hiaA1 GLU 77 HG3 -0.01 0.03 -0.43 -0.04 2.34 1.88 1hiaA1 ASN 78 H 0.01 0.19 0.16 -0.55 8.53 8.34 1hiaA1 ASN 78 HA 0.03 0.16 0.45 -0.75 4.76 4.64 1hiaA1 ASN 78 HB2 0.02 0.05 0.15 -0.04 2.88 3.05 1hiaA1 ASN 78 HB3 0.01 -0.00 0.10 -0.04 2.79 2.86 1hiaA1 ASN 78 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.93 1hiaA1 ASN 78 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1hiaA1 THR 79 H 0.03 -0.11 -0.47 -0.55 8.28 7.19 1hiaA1 THR 79 HA 0.04 0.18 0.79 -0.75 4.39 4.66 1hiaA1 THR 79 HB 0.03 0.05 0.13 -0.04 4.32 4.49 1hiaA1 THR 79 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1hiaA1 ALA 80 H 0.08 0.08 -0.21 -0.55 8.40 7.81 1hiaA1 ALA 80 HA 0.22 0.31 0.36 -0.75 4.34 4.47 1hiaA1 ALA 80 HB3 0.24 -0.03 0.05 -0.04 1.41 1.63 1hiaA1 GLN 81 H 0.37 0.42 0.27 -0.55 8.47 8.99 1hiaA1 GLN 81 HA 0.06 0.10 0.78 -0.75 4.36 4.55 1hiaA1 GLN 81 HB2 0.32 -0.10 0.07 -0.04 2.15 2.39 1hiaA1 GLN 81 HB3 0.16 0.03 0.03 -0.04 2.02 2.20 1hiaA1 GLN 81 HG2 0.10 0.06 -0.05 -0.04 2.40 2.47 1hiaA1 GLN 81 HG3 0.15 0.17 -0.37 -0.04 2.39 2.30 1hiaA1 GLN 81 HE21 0.10 -0.05 -0.02 -0.04 6.97 6.96 1hiaA1 GLN 81 HE22 0.10 0.12 -0.04 -0.04 7.69 7.83 1hiaA1 PHE 82 H -0.23 0.16 0.17 -0.55 8.34 7.88 1hiaA1 PHE 82 HA -0.96 0.28 0.94 -0.75 4.62 4.11 1hiaA1 PHE 82 HB2 -1.31 -0.01 0.03 -0.04 3.15 1.82 1hiaA1 PHE 82 HB3 -0.51 -0.02 0.11 -0.04 3.06 2.60 1hiaA1 PHE 82 HD2 -1.09 -0.00 -0.13 -0.04 7.28 6.01 1hiaA1 PHE 82 HE2 -0.21 -0.04 -0.08 -0.04 7.38 7.01 1hiaA1 PHE 82 HZ -0.13 -0.01 -0.05 -0.04 7.32 7.09 1hiaA1 PHE 83 H -1.28 0.42 0.32 -0.55 8.34 7.24 1hiaA1 PHE 83 HA -0.41 0.07 0.66 -0.75 4.62 4.19 1hiaA1 PHE 83 HB2 -0.33 -0.07 -0.02 -0.04 3.15 2.69 1hiaA1 PHE 83 HB3 -0.26 0.15 0.06 -0.04 3.06 2.97 1hiaA1 PHE 83 HD2 -0.16 -0.01 -0.17 -0.04 7.28 6.90 1hiaA1 PHE 83 HE2 -0.04 -0.05 -0.07 -0.04 7.38 7.18 1hiaA1 PHE 83 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.21 1hiaA1 GLY 84 H -0.14 0.15 0.19 -0.55 8.43 8.08 1hiaA1 GLY 84 HA2 -0.22 0.26 0.94 -0.51 4.01 4.48 1hiaA1 GLY 84 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 1hiaA1 VAL 85 H -0.02 0.26 0.15 -0.55 8.24 8.08 1hiaA1 VAL 85 HA -0.11 0.14 0.79 -0.75 4.13 4.20 1hiaA1 VAL 85 HB 0.23 -0.01 0.04 -0.04 2.12 2.34 1hiaA1 VAL 85 HG13 -0.12 -0.00 -0.23 -0.04 0.97 0.58 1hiaA1 VAL 85 HG23 -0.16 0.01 -0.23 -0.04 0.95 0.53 1hiaA1 THR 86 H -0.13 0.18 0.15 -0.55 8.28 7.93 1hiaA1 THR 86 HA -0.05 0.17 0.71 -0.75 4.39 4.47 1hiaA1 THR 86 HB -0.06 0.02 0.10 -0.04 4.32 4.33 1hiaA1 THR 86 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.10 1hiaA1 ALA 87 H -0.13 0.13 -0.00 -0.55 8.40 7.84 1hiaA1 ALA 87 HA -0.15 0.13 0.65 -0.75 4.34 4.21 1hiaA1 ALA 87 HB3 -0.20 0.04 -0.13 -0.04 1.41 1.08 1hiaA1 ASP 88 H -0.25 0.24 0.14 -0.55 8.40 7.98 1hiaA1 ASP 88 HA -0.05 0.14 0.86 -0.75 4.63 4.83 1hiaA1 ASP 88 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 1hiaA1 ASP 88 HB3 0.08 0.01 -0.10 -0.04 2.70 2.64 1hiaA1 PHE 89 H 0.21 0.15 0.01 -0.55 8.34 8.16 1hiaA1 PHE 89 HA 0.06 0.25 0.87 -0.75 4.62 5.05 1hiaA1 PHE 89 HB2 0.14 -0.04 0.14 -0.04 3.15 3.35 1hiaA1 PHE 89 HB3 0.06 0.03 0.03 -0.04 3.06 3.15 1hiaA1 PHE 89 HD2 0.22 0.01 -0.10 -0.04 7.28 7.38 1hiaA1 PHE 89 HE2 0.10 0.01 -0.10 -0.04 7.38 7.34 1hiaA1 PHE 89 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.33 1hiaA1 PRO 90 HA 0.08 0.01 0.57 -0.51 4.44 4.59 1hiaA1 PRO 90 HB2 0.13 0.08 -0.02 -0.04 2.28 2.44 1hiaA1 PRO 90 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1hiaA1 PRO 90 HG2 0.09 0.06 0.01 -0.04 2.03 2.14 1hiaA1 PRO 90 HG3 0.07 0.05 -0.00 -0.04 2.03 2.11 1hiaA1 PRO 90 HD2 0.04 0.19 0.07 -0.04 3.68 3.94 1hiaA1 PRO 90 HD3 0.04 0.06 -0.17 -0.04 3.65 3.54 1hiaA1 HIS 91 H 0.16 0.04 0.19 -0.55 8.41 8.26 1hiaA1 HIS 91 HA 0.06 0.16 0.44 -0.75 4.63 4.54 1hiaA1 HIS 91 HB2 0.02 0.05 0.19 -0.04 3.26 3.48 1hiaA1 HIS 91 HB3 0.08 -0.11 0.17 -0.04 3.20 3.30 1hiaA1 HIS 91 HD2 -0.00 0.04 0.04 -0.04 6.97 7.00 1hiaA1 HIS 91 HE1 0.02 0.05 -0.02 -0.04 7.75 7.76 1hiaA1 PRO 92 HA 0.03 0.12 0.30 -0.51 4.44 4.38 1hiaA1 PRO 92 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.20 1hiaA1 PRO 92 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 1hiaA1 PRO 92 HG2 -0.40 -0.03 0.02 -0.04 2.03 1.58 1hiaA1 PRO 92 HG3 -0.23 0.05 0.06 -0.04 2.03 1.87 1hiaA1 PRO 92 HD2 -0.81 0.01 0.23 -0.04 3.68 3.07 1hiaA1 PRO 92 HD3 -0.16 0.21 0.22 -0.04 3.65 3.88 1hiaA1 GLY 93 H 0.36 -0.03 -0.50 -0.55 8.43 7.70 1hiaA1 GLY 93 HA2 0.11 0.14 0.62 -0.51 4.01 4.36 1hiaA1 GLY 93 HA3 0.26 -0.05 0.23 -0.51 4.01 3.94 1hiaA1 PHE 94 H 0.35 0.41 -0.05 -0.55 8.34 8.50 1hiaA1 PHE 94 HA 0.05 -0.02 0.36 -0.75 4.62 4.25 1hiaA1 PHE 94 HB2 0.07 -0.10 0.13 -0.04 3.15 3.22 1hiaA1 PHE 94 HB3 0.07 0.10 0.07 -0.04 3.06 3.26 1hiaA1 PHE 94 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 1hiaA1 PHE 94 HE2 0.06 0.06 -0.11 -0.04 7.38 7.35 1hiaA1 PHE 94 HZ 0.09 0.04 -0.06 -0.04 7.32 7.35 1hiaA1 ASN 95 H -0.63 0.16 0.09 -0.55 8.53 7.60 1hiaA1 ASN 95 HA -0.34 0.02 0.55 -0.75 4.76 4.24 1hiaA1 ASN 95 HB2 -0.09 0.21 -0.28 -0.04 2.88 2.67 1hiaA1 ASN 95 HB3 -0.14 0.01 0.04 -0.04 2.79 2.65 1hiaA1 ASN 95 HD21 -0.05 -0.06 -0.07 -0.04 7.03 6.82 1hiaA1 ASN 95 HD22 -0.05 0.05 -0.06 -0.04 7.74 7.64 1hiaA1 LEU 95 H -0.37 0.13 0.05 -0.55 8.37 7.63 1hiaA1 LEU 95 HA -0.27 0.07 0.46 -0.75 4.35 3.86 1hiaA1 LEU 95 HB2 -0.08 -0.06 0.15 -0.04 1.64 1.60 1hiaA1 LEU 95 HB3 -0.05 0.13 -0.02 -0.04 1.64 1.66 1hiaA1 LEU 95 HG -0.14 -0.09 -0.01 -0.04 1.64 1.36 1hiaA1 LEU 95 HD13 0.16 0.01 0.01 -0.04 0.93 1.07 1hiaA1 LEU 95 HD23 0.08 0.01 0.02 -0.04 0.89 0.95 1hiaA1 SER 95 H -0.09 -0.00 -0.05 -0.55 8.46 7.77 1hiaA1 SER 95 HA -0.04 0.03 0.15 -0.75 4.49 3.87 1hiaA1 SER 95 HB2 -0.04 0.01 0.01 -0.04 3.95 3.89 1hiaA1 SER 95 HB3 -0.06 -0.02 -0.09 -0.04 3.93 3.72