============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 24.696 0.517 -8.231 -99.200 -91.000 TRP6 9 1.020 23.455 -0.503 -9.934 -99.200 -91.000 TYR 14 0.840 18.325 1.198 -8.382 -99.200 -91.000 TYR 27 0.840 2.045 -4.852 -8.729 -99.200 -91.000 HIS 31 0.900 6.096 6.334 -5.866 -99.200 -91.000 PHE 35 1.000 18.616 12.210 2.168 -99.200 -91.000 TRP 41 1.040 8.230 3.416 -1.328 -99.200 -91.000 TRP6 41 1.020 7.725 1.775 0.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA17 ASP 1 HA -0.09 -0.09 0.23 -0.75 4.63 3.93 1i2uA17 ASP 1 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.75 1i2uA17 ASP 1 HB3 0.02 -0.13 0.30 -0.04 2.70 2.84 1i2uA17 LYS 2 H 0.08 0.36 0.20 -0.55 8.42 8.51 1i2uA17 LYS 2 HA 0.16 0.10 0.58 -0.75 4.32 4.40 1i2uA17 LYS 2 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.82 1i2uA17 LYS 2 HB3 -0.03 -0.07 -0.08 -0.04 1.79 1.57 1i2uA17 LYS 2 HG2 -0.08 0.00 -0.08 -0.04 1.46 1.26 1i2uA17 LYS 2 HG3 0.04 0.05 -0.17 -0.04 1.46 1.34 1i2uA17 LYS 2 HD2 0.05 -0.00 0.10 -0.04 1.69 1.80 1i2uA17 LYS 2 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 1i2uA17 LYS 2 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1i2uA17 LYS 2 HE3 0.03 0.07 0.04 -0.04 2.99 3.09 1i2uA17 LEU 3 H 0.10 0.16 0.14 -0.55 8.37 8.23 1i2uA17 LEU 3 HA -0.21 0.21 0.96 -0.75 4.35 4.55 1i2uA17 LEU 3 HB2 -0.28 0.04 -0.02 -0.04 1.64 1.34 1i2uA17 LEU 3 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.66 1i2uA17 LEU 3 HG -0.26 -0.02 -0.29 -0.04 1.64 1.02 1i2uA17 LEU 3 HD13 -0.99 0.05 -0.03 -0.04 0.93 -0.08 1i2uA17 LEU 3 HD23 -0.29 -0.02 -0.08 -0.04 0.89 0.46 1i2uA17 ILE 4 H -0.12 0.39 0.22 -0.55 8.25 8.19 1i2uA17 ILE 4 HA -0.00 0.18 0.77 -0.75 4.18 4.37 1i2uA17 ILE 4 HB -0.00 0.00 -0.00 -0.04 1.89 1.85 1i2uA17 ILE 4 HG12 0.00 -0.04 -0.13 -0.04 1.49 1.29 1i2uA17 ILE 4 HG13 -0.09 0.15 0.07 -0.04 1.21 1.30 1i2uA17 ILE 4 HG23 0.20 0.00 -0.21 -0.04 0.93 0.88 1i2uA17 ILE 4 HD13 -0.08 -0.01 -0.27 -0.04 0.88 0.48 1i2uA17 GLY 5 H -0.20 0.22 0.21 -0.55 8.43 8.12 1i2uA17 GLY 5 HA2 -0.11 0.13 0.51 -0.51 4.01 4.02 1i2uA17 GLY 5 HA3 -0.14 0.05 0.34 -0.51 4.01 3.76 1i2uA17 SER 6 H -0.11 0.74 0.21 -0.55 8.46 8.75 1i2uA17 SER 6 HA -0.19 0.13 0.91 -0.75 4.49 4.58 1i2uA17 SER 6 HB2 -0.07 0.06 -0.00 -0.04 3.95 3.89 1i2uA17 SER 6 HB3 0.00 -0.10 -0.12 -0.04 3.93 3.67 1i2uA17 CYS 7 H -0.01 0.70 -0.25 -0.55 8.50 8.40 1i2uA17 CYS 7 HA -0.04 0.16 0.67 -0.75 4.58 4.61 1i2uA17 CYS 7 HB2 -0.07 -0.10 -0.58 -0.04 2.97 2.19 1i2uA17 CYS 7 HB3 0.07 -0.11 -0.55 -0.04 2.97 2.33 1i2uA17 VAL 8 H 0.25 0.02 -0.28 -0.55 8.24 7.69 1i2uA17 VAL 8 HA 0.15 0.35 0.92 -0.75 4.13 4.80 1i2uA17 VAL 8 HB 0.06 -0.14 0.17 -0.04 2.12 2.17 1i2uA17 VAL 8 HG13 0.06 0.03 -0.05 -0.04 0.97 0.96 1i2uA17 VAL 8 HG23 0.08 0.09 0.04 -0.04 0.95 1.11 1i2uA17 TRP 9 H 0.07 0.25 -0.02 -0.55 7.97 7.73 1i2uA17 TRP 9 HA -0.37 -0.06 0.37 -0.75 4.62 3.80 1i2uA17 TRP 9 HB2 -0.47 0.01 0.10 -0.04 3.23 2.82 1i2uA17 TRP 9 HB3 -0.18 0.04 0.17 -0.04 3.23 3.21 1i2uA17 TRP 9 HD1 -0.09 0.01 -0.08 -0.04 7.22 7.02 1i2uA17 TRP 9 HE1 -0.07 0.01 -0.06 -0.04 10.20 10.04 1i2uA17 TRP 9 HE3 -0.90 -0.05 -0.04 -0.04 7.59 6.56 1i2uA17 TRP 9 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.33 1i2uA17 TRP 9 HZ3 -0.02 -0.03 -0.07 -0.04 7.13 6.97 1i2uA17 TRP 9 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1i2uA17 GLY 10 H -0.56 0.08 0.32 -0.55 8.43 7.72 1i2uA17 GLY 10 HA2 -0.40 -0.00 0.35 -0.51 4.01 3.44 1i2uA17 GLY 10 HA3 -0.16 0.14 0.56 -0.51 4.01 4.04 1i2uA17 ALA 11 H -0.16 0.35 0.26 -0.55 8.40 8.31 1i2uA17 ALA 11 HA -0.10 0.20 0.73 -0.75 4.34 4.41 1i2uA17 ALA 11 HB3 -0.05 0.00 0.06 -0.04 1.41 1.39 1i2uA17 VAL 12 H -0.08 0.20 0.10 -0.55 8.24 7.91 1i2uA17 VAL 12 HA -0.12 0.14 0.54 -0.75 4.13 3.92 1i2uA17 VAL 12 HB -0.06 0.02 0.21 -0.04 2.12 2.24 1i2uA17 VAL 12 HG13 -0.06 0.01 0.10 -0.04 0.97 0.98 1i2uA17 VAL 12 HG23 -0.08 0.01 0.05 -0.04 0.95 0.90 1i2uA17 ASN 13 H -0.07 0.31 -0.60 -0.55 8.53 7.63 1i2uA17 ASN 13 HA -0.04 0.19 0.45 -0.75 4.76 4.60 1i2uA17 ASN 13 HB2 -0.05 -0.08 -0.28 -0.04 2.88 2.43 1i2uA17 ASN 13 HB3 -0.06 -0.19 0.13 -0.04 2.79 2.63 1i2uA17 ASN 13 HD21 -0.04 -0.10 -0.12 -0.04 7.03 6.72 1i2uA17 ASN 13 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 1i2uA17 TYR 14 H 0.02 0.16 0.11 -0.55 8.29 8.02 1i2uA17 TYR 14 HA -0.03 0.21 0.42 -0.75 4.56 4.40 1i2uA17 TYR 14 HB2 -0.08 -0.02 -0.08 -0.04 3.06 2.83 1i2uA17 TYR 14 HB3 -0.07 0.03 0.03 -0.04 2.98 2.92 1i2uA17 TYR 14 HD2 0.19 -0.13 -0.45 -0.04 7.15 6.71 1i2uA17 TYR 14 HE2 0.13 0.07 -0.25 -0.04 6.85 6.77 1i2uA17 THR 15 H -0.67 0.41 0.14 -0.55 8.28 7.60 1i2uA17 THR 15 HA -0.11 0.16 0.71 -0.75 4.39 4.40 1i2uA17 THR 15 HB -0.16 -0.10 -0.25 -0.04 4.32 3.77 1i2uA17 THR 15 HG23 -0.13 0.04 -0.15 -0.04 1.22 0.93 1i2uA17 SER 16 H 0.07 0.28 0.01 -0.55 8.46 8.27 1i2uA17 SER 16 HA 0.26 0.08 0.35 -0.75 4.49 4.42 1i2uA17 SER 16 HB2 0.17 0.04 0.09 -0.04 3.95 4.21 1i2uA17 SER 16 HB3 0.08 0.02 -0.05 -0.04 3.93 3.95 1i2uA17 ASP 17 H -0.02 0.10 -0.39 -0.55 8.40 7.55 1i2uA17 ASP 17 HA -0.00 0.24 0.85 -0.75 4.63 4.97 1i2uA17 ASP 17 HB2 0.01 0.08 -0.08 -0.04 2.71 2.68 1i2uA17 ASP 17 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.73 1i2uA17 CYS 18 H -0.06 0.38 -0.21 -0.55 8.50 8.06 1i2uA17 CYS 18 HA -0.09 0.08 0.25 -0.75 4.58 4.06 1i2uA17 CYS 18 HB2 -0.10 0.12 -0.02 -0.04 2.97 2.93 1i2uA17 CYS 18 HB3 -0.02 -0.09 0.02 -0.04 2.97 2.85 1i2uA17 ASN 19 H 0.00 0.16 -0.15 -0.55 8.53 8.00 1i2uA17 ASN 19 HA 0.02 0.02 0.42 -0.75 4.76 4.46 1i2uA17 ASN 19 HB2 0.05 0.18 0.06 -0.04 2.88 3.13 1i2uA17 ASN 19 HB3 0.03 0.04 -0.02 -0.04 2.79 2.79 1i2uA17 ASN 19 HD21 0.05 0.13 0.10 -0.04 7.03 7.27 1i2uA17 ASN 19 HD22 0.05 0.06 0.06 -0.04 7.74 7.88 1i2uA17 GLY 20 H -0.01 -0.03 -0.56 -0.55 8.43 7.29 1i2uA17 GLY 20 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1i2uA17 GLY 20 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 1i2uA17 GLU 21 H -0.04 0.70 -0.07 -0.55 8.60 8.64 1i2uA17 GLU 21 HA -0.06 0.05 0.36 -0.75 4.29 3.89 1i2uA17 GLU 21 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.00 1i2uA17 GLU 21 HB3 -0.06 0.07 0.06 -0.04 1.99 2.02 1i2uA17 GLU 21 HG2 -0.06 0.00 -0.08 -0.04 2.34 2.16 1i2uA17 GLU 21 HG3 -0.09 0.03 -0.18 -0.04 2.34 2.06 1i2uA17 CYS 22 H -0.04 0.50 -0.22 -0.55 8.50 8.20 1i2uA17 CYS 22 HA -0.12 0.02 0.26 -0.75 4.58 3.98 1i2uA17 CYS 22 HB2 0.01 0.22 0.06 -0.04 2.97 3.22 1i2uA17 CYS 22 HB3 0.03 0.04 0.07 -0.04 2.97 3.06 1i2uA17 LYS 23 H -0.02 0.71 -0.21 -0.55 8.42 8.34 1i2uA17 LYS 23 HA -0.00 0.15 0.39 -0.75 4.32 4.11 1i2uA17 LYS 23 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1i2uA17 LYS 23 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 1i2uA17 LYS 23 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.33 1i2uA17 LYS 23 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1i2uA17 LYS 23 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1i2uA17 LYS 23 HD3 0.02 0.07 -0.02 -0.04 1.68 1.72 1i2uA17 LYS 23 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 1i2uA17 LYS 23 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1i2uA17 ARG 24 H -0.07 0.46 -0.28 -0.55 8.46 8.02 1i2uA17 ARG 24 HA -0.06 -0.01 0.44 -0.75 4.34 3.95 1i2uA17 ARG 24 HB2 -0.06 0.10 0.23 -0.04 1.90 2.13 1i2uA17 ARG 24 HB3 -0.09 0.03 0.06 -0.04 1.80 1.76 1i2uA17 ARG 24 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.65 1i2uA17 ARG 24 HG3 -0.04 -0.07 0.00 -0.04 1.67 1.52 1i2uA17 ARG 24 HD2 -0.06 0.03 0.05 -0.04 3.22 3.20 1i2uA17 ARG 24 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.12 1i2uA17 ARG 25 H -0.25 0.38 -0.58 -0.55 8.46 7.47 1i2uA17 ARG 25 HA -0.27 0.09 0.64 -0.75 4.34 4.05 1i2uA17 ARG 25 HB2 -1.75 0.00 0.08 -0.04 1.90 0.19 1i2uA17 ARG 25 HB3 -1.16 -0.06 0.12 -0.04 1.80 0.66 1i2uA17 ARG 25 HG2 -0.27 -0.02 -0.15 -0.04 1.67 1.18 1i2uA17 ARG 25 HG3 -0.38 0.13 -0.15 -0.04 1.67 1.23 1i2uA17 ARG 25 HD2 -0.22 -0.08 -0.12 -0.04 3.22 2.76 1i2uA17 ARG 25 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.87 1i2uA17 GLY 26 H -0.11 0.53 -0.52 -0.55 8.43 7.79 1i2uA17 GLY 26 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1i2uA17 GLY 26 HA3 0.04 -0.03 0.40 -0.51 4.01 3.91 1i2uA17 TYR 27 H -0.05 0.36 -0.38 -0.55 8.29 7.68 1i2uA17 TYR 27 HA 0.01 0.09 0.59 -0.75 4.56 4.50 1i2uA17 TYR 27 HB2 0.01 -0.04 -0.12 -0.04 3.06 2.87 1i2uA17 TYR 27 HB3 0.02 -0.04 -0.02 -0.04 2.98 2.90 1i2uA17 TYR 27 HD2 0.00 -0.03 -0.31 -0.04 7.15 6.78 1i2uA17 TYR 27 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1i2uA17 LYS 28 H 0.11 0.55 0.35 -0.55 8.42 8.87 1i2uA17 LYS 28 HA 0.07 0.06 0.41 -0.75 4.32 4.10 1i2uA17 LYS 28 HB2 0.05 0.08 0.20 -0.04 1.87 2.16 1i2uA17 LYS 28 HB3 0.05 -0.05 0.08 -0.04 1.79 1.83 1i2uA17 LYS 28 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1i2uA17 LYS 28 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 1i2uA17 LYS 28 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 1i2uA17 LYS 28 HD3 -0.02 0.06 -0.45 -0.04 1.68 1.24 1i2uA17 LYS 28 HE2 0.02 0.02 -0.11 -0.04 2.99 2.87 1i2uA17 LYS 28 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1i2uA17 GLY 29 H 0.13 0.03 -0.20 -0.55 8.43 7.84 1i2uA17 GLY 29 HA2 0.08 -0.02 0.19 -0.51 4.01 3.75 1i2uA17 GLY 29 HA3 0.08 0.21 0.70 -0.51 4.01 4.49 1i2uA17 GLY 30 H 0.07 0.06 0.13 -0.55 8.43 8.15 1i2uA17 GLY 30 HA2 0.01 0.18 0.77 -0.51 4.01 4.46 1i2uA17 GLY 30 HA3 -0.02 0.05 0.41 -0.51 4.01 3.95 1i2uA17 HIS 31 H -0.32 0.84 0.32 -0.55 8.41 8.71 1i2uA17 HIS 31 HA 0.05 -0.10 0.42 -0.75 4.63 4.24 1i2uA17 HIS 31 HB2 0.08 0.02 0.17 -0.04 3.26 3.49 1i2uA17 HIS 31 HB3 0.06 0.10 0.12 -0.04 3.20 3.44 1i2uA17 HIS 31 HD2 0.25 0.30 -0.25 -0.04 6.97 7.23 1i2uA17 HIS 31 HE1 0.07 0.05 -0.21 -0.04 7.75 7.62 1i2uA17 CYS 32 H 0.19 0.11 0.19 -0.55 8.50 8.44 1i2uA17 CYS 32 HA 0.03 0.12 0.65 -0.75 4.58 4.63 1i2uA17 CYS 32 HB2 0.05 -0.00 0.06 -0.04 2.97 3.04 1i2uA17 CYS 32 HB3 0.11 0.06 0.05 -0.04 2.97 3.15 1i2uA17 GLY 33 H 0.14 0.06 0.27 -0.55 8.43 8.36 1i2uA17 GLY 33 HA2 0.64 0.16 0.44 -0.51 4.01 4.74 1i2uA17 GLY 33 HA3 0.39 -0.18 0.50 -0.51 4.01 4.21 1i2uA17 SER 34 H 0.20 -0.04 0.03 -0.55 8.46 8.10 1i2uA17 SER 34 HA 0.11 0.19 0.53 -0.75 4.49 4.56 1i2uA17 SER 34 HB2 0.15 -0.18 0.12 -0.04 3.95 4.01 1i2uA17 SER 34 HB3 0.10 0.04 0.07 -0.04 3.93 4.10 1i2uA17 PHE 35 H 0.25 0.15 0.14 -0.55 8.34 8.32 1i2uA17 PHE 35 HA 0.05 0.10 0.55 -0.75 4.62 4.57 1i2uA17 PHE 35 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 1i2uA17 PHE 35 HB3 0.06 0.00 0.09 -0.04 3.06 3.17 1i2uA17 PHE 35 HD2 0.04 0.00 -0.18 -0.04 7.28 7.10 1i2uA17 PHE 35 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1i2uA17 PHE 35 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1i2uA17 ALA 36 H -0.75 0.16 0.20 -0.55 8.40 7.47 1i2uA17 ALA 36 HA -0.23 0.03 0.33 -0.75 4.34 3.71 1i2uA17 ALA 36 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 1i2uA17 ASN 37 H 0.03 0.09 -0.99 -0.55 8.53 7.11 1i2uA17 ASN 37 HA 0.11 -0.20 0.23 -0.75 4.76 4.14 1i2uA17 ASN 37 HB2 0.11 0.25 0.15 -0.04 2.88 3.35 1i2uA17 ASN 37 HB3 0.16 -0.06 0.10 -0.04 2.79 2.95 1i2uA17 ASN 37 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 1i2uA17 ASN 37 HD22 0.07 0.03 -0.06 -0.04 7.74 7.74 1i2uA17 VAL 38 H 0.14 -0.16 0.11 -0.55 8.24 7.78 1i2uA17 VAL 38 HA 0.10 0.30 0.83 -0.75 4.13 4.60 1i2uA17 VAL 38 HB 0.11 0.02 0.00 -0.04 2.12 2.21 1i2uA17 VAL 38 HG13 0.17 0.09 -0.15 -0.04 0.97 1.03 1i2uA17 VAL 38 HG23 0.21 -0.04 0.09 -0.04 0.95 1.17 1i2uA17 ASN 39 H 0.05 -0.01 0.26 -0.55 8.53 8.28 1i2uA17 ASN 39 HA -0.22 -0.10 0.77 -0.75 4.76 4.46 1i2uA17 ASN 39 HB2 -0.49 -0.03 -0.03 -0.04 2.88 2.29 1i2uA17 ASN 39 HB3 -0.93 0.17 -0.02 -0.04 2.79 1.97 1i2uA17 ASN 39 HD21 0.10 -0.03 -0.14 -0.04 7.03 6.92 1i2uA17 ASN 39 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 1i2uA17 CYS 40 H -0.36 0.52 0.03 -0.55 8.50 8.15 1i2uA17 CYS 40 HA -0.19 0.21 0.72 -0.75 4.58 4.57 1i2uA17 CYS 40 HB2 -0.22 -0.03 -0.08 -0.04 2.97 2.60 1i2uA17 CYS 40 HB3 -0.23 -0.00 0.02 -0.04 2.97 2.72 1i2uA17 TRP 41 H -0.15 0.47 0.31 -0.55 7.97 8.04 1i2uA17 TRP 41 HA -0.10 0.19 0.71 -0.75 4.62 4.66 1i2uA17 TRP 41 HB2 -0.48 -0.06 -0.01 -0.04 3.23 2.65 1i2uA17 TRP 41 HB3 -0.10 0.27 -0.03 -0.04 3.23 3.33 1i2uA17 TRP 41 HD1 0.09 0.06 -0.15 -0.04 7.22 7.18 1i2uA17 TRP 41 HE1 0.05 -0.17 0.01 -0.04 10.20 10.05 1i2uA17 TRP 41 HE3 -0.03 0.23 -0.44 -0.04 7.59 7.31 1i2uA17 TRP 41 HZ2 0.02 -0.07 -0.06 -0.04 7.44 7.30 1i2uA17 TRP 41 HZ3 -0.01 0.04 -0.10 -0.04 7.13 7.02 1i2uA17 TRP 41 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.08 1i2uA17 CYS 42 H 0.21 0.89 0.34 -0.55 8.50 9.39 1i2uA17 CYS 42 HA 0.04 0.09 0.89 -0.75 4.58 4.84 1i2uA17 CYS 42 HB2 0.12 0.03 -0.11 -0.04 2.97 2.97 1i2uA17 CYS 42 HB3 0.17 -0.03 -0.14 -0.04 2.97 2.93 1i2uA17 GLU 43 H 0.09 0.34 0.18 -0.55 8.60 8.66 1i2uA17 GLU 43 HA 0.02 0.16 0.99 -0.75 4.29 4.71 1i2uA17 GLU 43 HB2 0.09 0.27 0.11 -0.04 2.09 2.51 1i2uA17 GLU 43 HB3 0.05 -0.08 0.09 -0.04 1.99 2.00 1i2uA17 GLU 43 HG2 0.09 0.16 -0.09 -0.04 2.34 2.46 1i2uA17 GLU 43 HG3 0.08 -0.02 -0.07 -0.04 2.34 2.29 1i2uA17 THR 44 H -0.08 0.26 0.04 -0.55 8.28 7.95 1i2uA17 THR 44 HA -0.17 0.20 0.71 -0.75 4.39 4.38 1i2uA17 THR 44 HB -0.30 0.07 0.05 -0.04 4.32 4.09 1i2uA17 THR 44 HG23 -1.07 0.00 -0.19 -0.04 1.22 -0.08