============================================================================= 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 21.619 3.474 -9.337 -99.200 -91.000 TRP6 9 1.020 23.507 2.559 -10.384 -99.200 -91.000 TYR 14 0.840 18.050 1.618 -8.578 -99.200 -91.000 TYR 27 0.840 1.785 -4.481 -8.578 -99.200 -91.000 HIS 31 0.900 6.371 6.870 -7.820 -99.200 -91.000 PHE 35 1.000 17.755 11.071 4.410 -99.200 -91.000 TRP 41 1.040 8.437 3.237 -1.150 -99.200 -91.000 TRP6 41 1.020 7.934 1.590 0.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA1 ASP 1 HA -0.01 -0.31 0.20 -0.75 4.63 3.75 1i2uA1 ASP 1 HB2 0.11 0.01 0.11 -0.04 2.71 2.90 1i2uA1 ASP 1 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 1i2uA1 LYS 2 H 0.06 0.24 0.18 -0.55 8.42 8.34 1i2uA1 LYS 2 HA 0.12 0.16 0.73 -0.75 4.32 4.57 1i2uA1 LYS 2 HB2 -0.11 0.14 -0.32 -0.04 1.87 1.54 1i2uA1 LYS 2 HB3 -0.14 -0.09 -0.04 -0.04 1.79 1.48 1i2uA1 LYS 2 HG2 0.05 0.09 -0.08 -0.04 1.46 1.48 1i2uA1 LYS 2 HG3 0.03 -0.04 0.14 -0.04 1.46 1.56 1i2uA1 LYS 2 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1i2uA1 LYS 2 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1i2uA1 LYS 2 HE2 -0.39 -0.03 -0.07 -0.04 2.99 2.46 1i2uA1 LYS 2 HE3 -0.16 -0.01 -0.06 -0.04 2.99 2.71 1i2uA1 LEU 3 H 0.09 0.18 0.17 -0.55 8.37 8.27 1i2uA1 LEU 3 HA -0.26 0.17 0.78 -0.75 4.35 4.29 1i2uA1 LEU 3 HB2 -0.21 -0.00 0.12 -0.04 1.64 1.50 1i2uA1 LEU 3 HB3 -0.11 0.02 0.16 -0.04 1.64 1.67 1i2uA1 LEU 3 HG -0.37 -0.09 0.04 -0.04 1.64 1.17 1i2uA1 LEU 3 HD13 -1.54 0.03 -0.05 -0.04 0.93 -0.67 1i2uA1 LEU 3 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 1i2uA1 ILE 4 H -0.19 0.41 0.34 -0.55 8.25 8.27 1i2uA1 ILE 4 HA -0.04 0.21 0.81 -0.75 4.18 4.40 1i2uA1 ILE 4 HB -0.05 0.01 0.07 -0.04 1.89 1.88 1i2uA1 ILE 4 HG12 -0.03 -0.02 -0.13 -0.04 1.49 1.27 1i2uA1 ILE 4 HG13 -0.12 0.05 -0.10 -0.04 1.21 1.00 1i2uA1 ILE 4 HG23 0.15 0.03 -0.22 -0.04 0.93 0.85 1i2uA1 ILE 4 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 1i2uA1 GLY 5 H -0.23 0.17 0.21 -0.55 8.43 8.03 1i2uA1 GLY 5 HA2 -0.13 0.06 0.35 -0.51 4.01 3.78 1i2uA1 GLY 5 HA3 -0.16 0.13 0.49 -0.51 4.01 3.96 1i2uA1 SER 6 H -0.12 0.58 0.19 -0.55 8.46 8.57 1i2uA1 SER 6 HA -0.14 0.15 0.85 -0.75 4.49 4.59 1i2uA1 SER 6 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 1i2uA1 SER 6 HB3 0.00 -0.08 -0.09 -0.04 3.93 3.72 1i2uA1 CYS 7 H 0.06 0.66 -0.03 -0.55 8.50 8.65 1i2uA1 CYS 7 HA 0.29 0.12 0.47 -0.75 4.58 4.70 1i2uA1 CYS 7 HB2 0.01 0.06 -0.80 -0.04 2.97 2.21 1i2uA1 CYS 7 HB3 0.12 -0.23 -0.60 -0.04 2.97 2.21 1i2uA1 VAL 8 H 0.17 -0.04 0.09 -0.55 8.24 7.91 1i2uA1 VAL 8 HA 0.12 0.45 0.62 -0.75 4.13 4.57 1i2uA1 VAL 8 HB 0.08 -0.21 0.10 -0.04 2.12 2.05 1i2uA1 VAL 8 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 1i2uA1 VAL 8 HG23 0.07 0.04 0.14 -0.04 0.95 1.16 1i2uA1 TRP 9 H 0.11 -0.12 -0.32 -0.55 7.97 7.10 1i2uA1 TRP 9 HA -0.86 -0.07 0.25 -0.75 4.62 3.19 1i2uA1 TRP 9 HB2 -0.37 0.08 -0.39 -0.04 3.23 2.52 1i2uA1 TRP 9 HB3 -0.23 0.12 0.32 -0.04 3.23 3.40 1i2uA1 TRP 9 HD1 -0.47 0.01 -0.07 -0.04 7.22 6.66 1i2uA1 TRP 9 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.03 1i2uA1 TRP 9 HE3 -0.17 0.05 -0.15 -0.04 7.59 7.27 1i2uA1 TRP 9 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.32 1i2uA1 TRP 9 HZ3 -0.08 0.01 -0.05 -0.04 7.13 6.97 1i2uA1 TRP 9 HH2 -0.05 0.00 -0.03 -0.04 7.19 7.08 1i2uA1 GLY 10 H -0.13 -0.03 0.05 -0.55 8.43 7.77 1i2uA1 GLY 10 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1i2uA1 GLY 10 HA3 0.08 0.19 0.43 -0.51 4.01 4.19 1i2uA1 ALA 11 H 0.01 -0.07 0.02 -0.55 8.40 7.81 1i2uA1 ALA 11 HA 0.00 0.21 0.49 -0.75 4.34 4.29 1i2uA1 ALA 11 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1i2uA1 VAL 12 H -0.01 0.19 0.09 -0.55 8.24 7.96 1i2uA1 VAL 12 HA -0.04 0.17 0.52 -0.75 4.13 4.02 1i2uA1 VAL 12 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1i2uA1 VAL 12 HG13 -0.02 0.00 0.07 -0.04 0.97 0.98 1i2uA1 VAL 12 HG23 -0.03 0.02 0.11 -0.04 0.95 1.01 1i2uA1 ASN 13 H -0.02 0.23 -0.76 -0.55 8.53 7.44 1i2uA1 ASN 13 HA -0.05 0.21 0.39 -0.75 4.76 4.55 1i2uA1 ASN 13 HB2 -0.03 -0.00 -0.44 -0.04 2.88 2.37 1i2uA1 ASN 13 HB3 -0.05 -0.18 0.03 -0.04 2.79 2.55 1i2uA1 ASN 13 HD21 -0.09 -0.14 0.21 -0.04 7.03 6.97 1i2uA1 ASN 13 HD22 -0.07 0.12 0.06 -0.04 7.74 7.81 1i2uA1 TYR 14 H 0.00 0.19 0.07 -0.55 8.29 8.01 1i2uA1 TYR 14 HA -0.12 0.09 0.42 -0.75 4.56 4.20 1i2uA1 TYR 14 HB2 -0.19 -0.23 0.05 -0.04 3.06 2.66 1i2uA1 TYR 14 HB3 -0.33 0.10 0.06 -0.04 2.98 2.76 1i2uA1 TYR 14 HD2 -0.27 -0.17 -0.30 -0.04 7.15 6.37 1i2uA1 TYR 14 HE2 -0.01 0.07 -0.14 -0.04 6.85 6.73 1i2uA1 THR 15 H -0.78 0.31 0.04 -0.55 8.28 7.31 1i2uA1 THR 15 HA -0.25 0.17 0.69 -0.75 4.39 4.25 1i2uA1 THR 15 HB -0.22 -0.10 -0.23 -0.04 4.32 3.73 1i2uA1 THR 15 HG23 -0.17 0.04 -0.20 -0.04 1.22 0.84 1i2uA1 SER 16 H -0.16 0.28 -0.03 -0.55 8.46 8.01 1i2uA1 SER 16 HA 0.06 0.09 0.38 -0.75 4.49 4.27 1i2uA1 SER 16 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 1i2uA1 SER 16 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 1i2uA1 ASP 17 H -0.08 0.11 -0.32 -0.55 8.40 7.56 1i2uA1 ASP 17 HA -0.01 0.24 0.82 -0.75 4.63 4.92 1i2uA1 ASP 17 HB2 -0.01 0.08 -0.04 -0.04 2.71 2.70 1i2uA1 ASP 17 HB3 -0.04 0.02 0.12 -0.04 2.70 2.77 1i2uA1 CYS 18 H -0.06 0.43 -0.32 -0.55 8.50 8.00 1i2uA1 CYS 18 HA -0.11 0.05 0.19 -0.75 4.58 3.95 1i2uA1 CYS 18 HB2 -0.08 0.10 0.04 -0.04 2.97 3.00 1i2uA1 CYS 18 HB3 -0.01 0.22 -0.05 -0.04 2.97 3.09 1i2uA1 ASN 19 H 0.00 0.11 -0.19 -0.55 8.53 7.90 1i2uA1 ASN 19 HA 0.00 0.00 0.46 -0.75 4.76 4.47 1i2uA1 ASN 19 HB2 0.06 0.11 0.19 -0.04 2.88 3.20 1i2uA1 ASN 19 HB3 0.03 -0.02 0.08 -0.04 2.79 2.84 1i2uA1 ASN 19 HD21 0.04 0.16 0.03 -0.04 7.03 7.21 1i2uA1 ASN 19 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 1i2uA1 GLY 20 H -0.01 0.03 -0.19 -0.55 8.43 7.72 1i2uA1 GLY 20 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 1i2uA1 GLY 20 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1i2uA1 GLU 21 H -0.05 0.62 -0.29 -0.55 8.60 8.33 1i2uA1 GLU 21 HA -0.07 0.05 0.39 -0.75 4.29 3.90 1i2uA1 GLU 21 HB2 -0.08 -0.06 -0.02 -0.04 2.09 1.88 1i2uA1 GLU 21 HB3 -0.09 0.07 -0.01 -0.04 1.99 1.92 1i2uA1 GLU 21 HG2 -0.10 0.01 -0.08 -0.04 2.34 2.13 1i2uA1 GLU 21 HG3 -0.10 0.04 -0.20 -0.04 2.34 2.03 1i2uA1 CYS 22 H -0.05 0.51 -0.21 -0.55 8.50 8.20 1i2uA1 CYS 22 HA -0.07 0.03 0.28 -0.75 4.58 4.06 1i2uA1 CYS 22 HB2 -0.00 0.18 0.22 -0.04 2.97 3.33 1i2uA1 CYS 22 HB3 0.06 -0.08 -0.21 -0.04 2.97 2.69 1i2uA1 LYS 23 H -0.02 0.79 -0.25 -0.55 8.42 8.39 1i2uA1 LYS 23 HA -0.00 0.17 0.21 -0.75 4.32 3.94 1i2uA1 LYS 23 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 1i2uA1 LYS 23 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.62 1i2uA1 LYS 23 HG2 0.02 -0.07 -0.23 -0.04 1.46 1.14 1i2uA1 LYS 23 HG3 0.01 -0.08 -0.10 -0.04 1.46 1.25 1i2uA1 LYS 23 HD2 0.03 0.25 -0.06 -0.04 1.69 1.86 1i2uA1 LYS 23 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1i2uA1 LYS 23 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1i2uA1 LYS 23 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1i2uA1 ARG 24 H -0.07 0.48 -0.30 -0.55 8.46 8.02 1i2uA1 ARG 24 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 1i2uA1 ARG 24 HB2 -0.07 0.17 0.23 -0.04 1.90 2.19 1i2uA1 ARG 24 HB3 -0.10 0.03 0.05 -0.04 1.80 1.74 1i2uA1 ARG 24 HG2 -0.06 -0.02 0.07 -0.04 1.67 1.63 1i2uA1 ARG 24 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.62 1i2uA1 ARG 24 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1i2uA1 ARG 24 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1i2uA1 ARG 25 H -0.24 0.35 -0.73 -0.55 8.46 7.29 1i2uA1 ARG 25 HA -0.26 0.11 0.70 -0.75 4.34 4.14 1i2uA1 ARG 25 HB2 -1.70 -0.06 0.07 -0.04 1.90 0.17 1i2uA1 ARG 25 HB3 -0.60 -0.05 0.13 -0.04 1.80 1.24 1i2uA1 ARG 25 HG2 -0.25 0.02 -0.10 -0.04 1.67 1.30 1i2uA1 ARG 25 HG3 -0.36 -0.06 0.06 -0.04 1.67 1.27 1i2uA1 ARG 25 HD2 -0.15 -0.08 -0.10 -0.04 3.22 2.84 1i2uA1 ARG 25 HD3 -0.22 -0.02 -0.02 -0.04 3.22 2.92 1i2uA1 GLY 26 H -0.14 0.62 -0.40 -0.55 8.43 7.97 1i2uA1 GLY 26 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1i2uA1 GLY 26 HA3 0.01 0.02 0.55 -0.51 4.01 4.09 1i2uA1 TYR 27 H -0.15 0.32 -0.34 -0.55 8.29 7.57 1i2uA1 TYR 27 HA -0.00 0.10 0.39 -0.75 4.56 4.30 1i2uA1 TYR 27 HB2 -0.02 0.01 -0.18 -0.04 3.06 2.83 1i2uA1 TYR 27 HB3 -0.01 -0.23 0.05 -0.04 2.98 2.74 1i2uA1 TYR 27 HD2 -0.02 -0.05 -0.30 -0.04 7.15 6.75 1i2uA1 TYR 27 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1i2uA1 LYS 28 H 0.12 -0.01 0.05 -0.55 8.42 8.02 1i2uA1 LYS 28 HA 0.06 0.25 0.84 -0.75 4.32 4.71 1i2uA1 LYS 28 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 1i2uA1 LYS 28 HB3 0.04 0.07 -0.05 -0.04 1.79 1.81 1i2uA1 LYS 28 HG2 0.04 -0.17 0.05 -0.04 1.46 1.34 1i2uA1 LYS 28 HG3 0.03 0.04 -0.01 -0.04 1.46 1.47 1i2uA1 LYS 28 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 1i2uA1 LYS 28 HD3 -0.01 -0.10 -0.32 -0.04 1.68 1.21 1i2uA1 LYS 28 HE2 -0.02 -0.18 0.13 -0.04 2.99 2.88 1i2uA1 LYS 28 HE3 0.00 0.19 0.17 -0.04 2.99 3.31 1i2uA1 GLY 29 H 0.07 0.02 0.13 -0.55 8.43 8.11 1i2uA1 GLY 29 HA2 0.05 0.05 0.42 -0.51 4.01 4.02 1i2uA1 GLY 29 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 1i2uA1 GLY 30 H 0.00 0.24 0.16 -0.55 8.43 8.29 1i2uA1 GLY 30 HA2 -0.44 0.21 0.68 -0.51 4.01 3.96 1i2uA1 GLY 30 HA3 -0.12 0.02 0.22 -0.51 4.01 3.62 1i2uA1 HIS 31 H -0.45 0.89 0.33 -0.55 8.41 8.64 1i2uA1 HIS 31 HA 0.01 -0.05 0.52 -0.75 4.63 4.36 1i2uA1 HIS 31 HB2 0.07 0.04 0.12 -0.04 3.26 3.45 1i2uA1 HIS 31 HB3 0.04 0.02 0.11 -0.04 3.20 3.33 1i2uA1 HIS 31 HD2 0.14 0.20 -0.09 -0.04 6.97 7.16 1i2uA1 HIS 31 HE1 0.05 0.01 -0.16 -0.04 7.75 7.60 1i2uA1 CYS 32 H 0.16 0.08 0.19 -0.55 8.50 8.38 1i2uA1 CYS 32 HA 0.12 0.21 0.57 -0.75 4.58 4.72 1i2uA1 CYS 32 HB2 0.12 0.02 0.15 -0.04 2.97 3.22 1i2uA1 CYS 32 HB3 0.14 0.04 0.07 -0.04 2.97 3.17 1i2uA1 GLY 33 H 0.31 0.10 0.22 -0.55 8.43 8.51 1i2uA1 GLY 33 HA2 0.19 0.06 0.38 -0.51 4.01 4.13 1i2uA1 GLY 33 HA3 0.33 0.12 0.48 -0.51 4.01 4.43 1i2uA1 SER 34 H 0.19 0.08 0.18 -0.55 8.46 8.37 1i2uA1 SER 34 HA 0.18 0.25 0.63 -0.75 4.49 4.80 1i2uA1 SER 34 HB2 0.26 -0.33 0.11 -0.04 3.95 3.95 1i2uA1 SER 34 HB3 0.27 0.03 0.19 -0.04 3.93 4.37 1i2uA1 PHE 35 H 0.27 0.16 0.15 -0.55 8.34 8.37 1i2uA1 PHE 35 HA 0.06 0.17 0.81 -0.75 4.62 4.90 1i2uA1 PHE 35 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 1i2uA1 PHE 35 HB3 0.06 0.03 0.03 -0.04 3.06 3.14 1i2uA1 PHE 35 HD2 0.03 0.02 -0.06 -0.04 7.28 7.24 1i2uA1 PHE 35 HE2 0.02 0.03 0.00 -0.04 7.38 7.39 1i2uA1 PHE 35 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 1i2uA1 ALA 36 H -0.88 0.18 0.15 -0.55 8.40 7.31 1i2uA1 ALA 36 HA -0.27 0.04 0.30 -0.75 4.34 3.66 1i2uA1 ALA 36 HB3 -0.12 0.05 -0.01 -0.04 1.41 1.29 1i2uA1 ASN 37 H -0.01 -0.03 -0.83 -0.55 8.53 7.12 1i2uA1 ASN 37 HA 0.11 -0.22 0.25 -0.75 4.76 4.15 1i2uA1 ASN 37 HB2 0.10 0.26 0.19 -0.04 2.88 3.40 1i2uA1 ASN 37 HB3 0.16 -0.06 0.06 -0.04 2.79 2.90 1i2uA1 ASN 37 HD21 -0.01 0.20 -0.29 -0.04 7.03 6.89 1i2uA1 ASN 37 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1i2uA1 VAL 38 H 0.15 -0.14 0.03 -0.55 8.24 7.72 1i2uA1 VAL 38 HA 0.11 0.18 0.56 -0.75 4.13 4.23 1i2uA1 VAL 38 HB 0.10 -0.04 -0.01 -0.04 2.12 2.13 1i2uA1 VAL 38 HG13 0.11 0.06 -0.28 -0.04 0.97 0.83 1i2uA1 VAL 38 HG23 0.18 0.02 -0.01 -0.04 0.95 1.09 1i2uA1 ASN 39 H 0.13 -0.02 0.13 -0.55 8.53 8.22 1i2uA1 ASN 39 HA -0.18 0.09 0.88 -0.75 4.76 4.80 1i2uA1 ASN 39 HB2 0.19 -0.04 -0.03 -0.04 2.88 2.95 1i2uA1 ASN 39 HB3 -0.85 0.12 -0.07 -0.04 2.79 1.94 1i2uA1 ASN 39 HD21 0.22 -0.02 -0.10 -0.04 7.03 7.09 1i2uA1 ASN 39 HD22 0.07 0.04 -0.09 -0.04 7.74 7.72 1i2uA1 CYS 40 H -0.46 0.64 0.14 -0.55 8.50 8.28 1i2uA1 CYS 40 HA -0.16 0.14 0.69 -0.75 4.58 4.50 1i2uA1 CYS 40 HB2 -0.24 0.18 -0.25 -0.04 2.97 2.62 1i2uA1 CYS 40 HB3 -0.23 -0.05 -0.10 -0.04 2.97 2.54 1i2uA1 TRP 41 H 0.05 0.63 0.22 -0.55 7.97 8.32 1i2uA1 TRP 41 HA -0.03 0.09 0.71 -0.75 4.62 4.63 1i2uA1 TRP 41 HB2 -0.02 0.04 0.03 -0.04 3.23 3.24 1i2uA1 TRP 41 HB3 -0.02 0.07 -0.03 -0.04 3.23 3.21 1i2uA1 TRP 41 HD1 0.06 0.03 -0.17 -0.04 7.22 7.10 1i2uA1 TRP 41 HE1 0.05 -0.09 -0.24 -0.04 10.20 9.88 1i2uA1 TRP 41 HE3 -0.01 0.03 -0.18 -0.04 7.59 7.39 1i2uA1 TRP 41 HZ2 0.03 -0.05 -0.07 -0.04 7.44 7.31 1i2uA1 TRP 41 HZ3 0.00 0.01 -0.06 -0.04 7.13 7.04 1i2uA1 TRP 41 HH2 0.01 0.00 -0.04 -0.04 7.19 7.13 1i2uA1 CYS 42 H 0.15 0.56 0.36 -0.55 8.50 9.02 1i2uA1 CYS 42 HA -0.07 0.09 1.09 -0.75 4.58 4.94 1i2uA1 CYS 42 HB2 0.09 0.08 0.12 -0.04 2.97 3.22 1i2uA1 CYS 42 HB3 -0.01 -0.12 0.12 -0.04 2.97 2.93 1i2uA1 GLU 43 H -0.01 0.69 0.35 -0.55 8.60 9.09 1i2uA1 GLU 43 HA 0.01 0.26 0.85 -0.75 4.29 4.65 1i2uA1 GLU 43 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 1i2uA1 GLU 43 HB3 0.04 0.03 0.15 -0.04 1.99 2.17 1i2uA1 GLU 43 HG2 0.06 0.11 -0.26 -0.04 2.34 2.21 1i2uA1 GLU 43 HG3 -0.06 -0.07 -0.38 -0.04 2.34 1.78 1i2uA1 THR 44 H -0.10 -0.01 -0.40 -0.55 8.28 7.22 1i2uA1 THR 44 HA -0.14 0.04 0.21 -0.75 4.39 3.74 1i2uA1 THR 44 HB -0.31 0.07 -0.02 -0.04 4.32 4.02 1i2uA1 THR 44 HG23 -0.86 -0.03 -0.06 -0.04 1.22 0.23