============================================================================= 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 23.359 2.150 -9.868 -99.200 -91.000 TRP6 9 1.020 25.479 1.337 -10.450 -99.200 -91.000 TYR 14 0.840 18.860 1.639 -8.412 -99.200 -91.000 TYR 27 0.840 1.240 -4.377 -8.134 -99.200 -91.000 HIS 31 0.900 6.295 6.796 -7.666 -99.200 -91.000 PHE 35 1.000 18.430 10.833 4.024 -99.200 -91.000 TRP 41 1.040 8.390 3.206 -1.098 -99.200 -91.000 TRP6 41 1.020 7.966 1.547 0.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA13 ASP 1 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 1i2uA13 ASP 1 HB2 0.08 -0.06 -0.07 -0.04 2.71 2.62 1i2uA13 ASP 1 HB3 0.23 -0.03 0.00 -0.04 2.70 2.86 1i2uA13 LYS 2 H 0.04 0.29 0.19 -0.55 8.42 8.39 1i2uA13 LYS 2 HA 0.09 0.24 0.97 -0.75 4.32 4.87 1i2uA13 LYS 2 HB2 -0.24 -0.13 0.03 -0.04 1.87 1.50 1i2uA13 LYS 2 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.80 1i2uA13 LYS 2 HG2 -0.03 0.07 -0.04 -0.04 1.46 1.43 1i2uA13 LYS 2 HG3 -0.05 0.02 -0.03 -0.04 1.46 1.36 1i2uA13 LYS 2 HD2 0.17 0.01 -0.13 -0.04 1.69 1.70 1i2uA13 LYS 2 HD3 0.08 -0.05 0.08 -0.04 1.68 1.74 1i2uA13 LYS 2 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 1i2uA13 LYS 2 HE3 0.16 0.00 -0.02 -0.04 2.99 3.10 1i2uA13 LEU 3 H 0.10 0.22 0.15 -0.55 8.37 8.29 1i2uA13 LEU 3 HA -0.33 0.26 0.81 -0.75 4.35 4.34 1i2uA13 LEU 3 HB2 -0.29 0.01 0.09 -0.04 1.64 1.42 1i2uA13 LEU 3 HB3 -0.12 0.01 0.22 -0.04 1.64 1.72 1i2uA13 LEU 3 HG -0.40 -0.05 -0.06 -0.04 1.64 1.09 1i2uA13 LEU 3 HD13 -1.72 0.05 -0.04 -0.04 0.93 -0.82 1i2uA13 LEU 3 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.62 1i2uA13 ILE 4 H -0.17 0.35 0.25 -0.55 8.25 8.13 1i2uA13 ILE 4 HA -0.05 0.19 0.75 -0.75 4.18 4.31 1i2uA13 ILE 4 HB -0.04 0.01 0.08 -0.04 1.89 1.90 1i2uA13 ILE 4 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 1i2uA13 ILE 4 HG13 -0.10 0.02 -0.22 -0.04 1.21 0.86 1i2uA13 ILE 4 HG23 0.08 0.03 -0.24 -0.04 0.93 0.76 1i2uA13 ILE 4 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.66 1i2uA13 GLY 5 H -0.23 0.19 0.07 -0.55 8.43 7.91 1i2uA13 GLY 5 HA2 -0.12 0.09 0.38 -0.51 4.01 3.85 1i2uA13 GLY 5 HA3 -0.14 0.07 0.38 -0.51 4.01 3.81 1i2uA13 SER 6 H -0.11 0.91 0.23 -0.55 8.46 8.95 1i2uA13 SER 6 HA -0.15 0.11 0.83 -0.75 4.49 4.53 1i2uA13 SER 6 HB2 -0.05 0.05 -0.04 -0.04 3.95 3.86 1i2uA13 SER 6 HB3 0.01 -0.11 -0.22 -0.04 3.93 3.57 1i2uA13 CYS 7 H 0.04 0.58 -0.21 -0.55 8.50 8.37 1i2uA13 CYS 7 HA -0.14 0.14 0.63 -0.75 4.58 4.45 1i2uA13 CYS 7 HB2 0.09 -0.07 -1.07 -0.04 2.97 1.88 1i2uA13 CYS 7 HB3 0.13 0.07 -0.10 -0.04 2.97 3.03 1i2uA13 VAL 8 H 0.26 0.03 -0.21 -0.55 8.24 7.77 1i2uA13 VAL 8 HA 0.19 0.34 0.89 -0.75 4.13 4.78 1i2uA13 VAL 8 HB 0.09 -0.12 0.18 -0.04 2.12 2.23 1i2uA13 VAL 8 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 1i2uA13 VAL 8 HG23 0.10 0.02 0.02 -0.04 0.95 1.06 1i2uA13 TRP 9 H 0.12 0.35 -0.01 -0.55 7.97 7.88 1i2uA13 TRP 9 HA -0.69 -0.04 0.32 -0.75 4.62 3.46 1i2uA13 TRP 9 HB2 -0.38 0.05 0.15 -0.04 3.23 3.00 1i2uA13 TRP 9 HB3 -0.20 0.04 0.18 -0.04 3.23 3.21 1i2uA13 TRP 9 HD1 -0.86 -0.01 -0.03 -0.04 7.22 6.28 1i2uA13 TRP 9 HE1 -0.12 -0.00 -0.02 -0.04 10.20 10.01 1i2uA13 TRP 9 HE3 -0.12 0.01 -0.11 -0.04 7.59 7.33 1i2uA13 TRP 9 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.32 1i2uA13 TRP 9 HZ3 -0.06 0.01 -0.04 -0.04 7.13 7.00 1i2uA13 TRP 9 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.09 1i2uA13 GLY 10 H -0.31 0.12 0.31 -0.55 8.43 8.00 1i2uA13 GLY 10 HA2 -0.19 -0.01 0.35 -0.51 4.01 3.65 1i2uA13 GLY 10 HA3 -0.01 0.15 0.68 -0.51 4.01 4.33 1i2uA13 ALA 11 H -0.03 0.69 0.24 -0.55 8.40 8.76 1i2uA13 ALA 11 HA -0.02 0.14 0.54 -0.75 4.34 4.24 1i2uA13 ALA 11 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1i2uA13 VAL 12 H -0.03 0.18 0.11 -0.55 8.24 7.95 1i2uA13 VAL 12 HA -0.06 0.16 0.54 -0.75 4.13 4.01 1i2uA13 VAL 12 HB -0.03 0.01 0.20 -0.04 2.12 2.26 1i2uA13 VAL 12 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 1i2uA13 VAL 12 HG23 -0.03 0.01 0.07 -0.04 0.95 0.96 1i2uA13 ASN 13 H -0.01 0.27 -0.75 -0.55 8.53 7.49 1i2uA13 ASN 13 HA -0.04 0.22 0.51 -0.75 4.76 4.70 1i2uA13 ASN 13 HB2 -0.02 -0.07 -0.14 -0.04 2.88 2.60 1i2uA13 ASN 13 HB3 -0.06 -0.13 0.13 -0.04 2.79 2.69 1i2uA13 ASN 13 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.89 1i2uA13 ASN 13 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.66 1i2uA13 TYR 14 H 0.05 0.18 0.06 -0.55 8.29 8.02 1i2uA13 TYR 14 HA -0.05 0.20 0.34 -0.75 4.56 4.29 1i2uA13 TYR 14 HB2 -0.10 -0.00 -0.13 -0.04 3.06 2.78 1i2uA13 TYR 14 HB3 -0.17 0.04 -0.02 -0.04 2.98 2.78 1i2uA13 TYR 14 HD2 -0.01 -0.13 -0.51 -0.04 7.15 6.45 1i2uA13 TYR 14 HE2 0.18 0.15 -0.17 -0.04 6.85 6.97 1i2uA13 THR 15 H -0.56 0.33 0.08 -0.55 8.28 7.58 1i2uA13 THR 15 HA -0.09 0.17 0.73 -0.75 4.39 4.45 1i2uA13 THR 15 HB -0.13 -0.13 -0.23 -0.04 4.32 3.79 1i2uA13 THR 15 HG23 -0.11 0.04 -0.20 -0.04 1.22 0.91 1i2uA13 SER 16 H 0.02 0.26 -0.02 -0.55 8.46 8.17 1i2uA13 SER 16 HA 0.15 0.07 0.35 -0.75 4.49 4.31 1i2uA13 SER 16 HB2 0.12 0.05 0.07 -0.04 3.95 4.14 1i2uA13 SER 16 HB3 0.05 -0.03 0.07 -0.04 3.93 3.98 1i2uA13 ASP 17 H -0.01 0.11 -0.31 -0.55 8.40 7.64 1i2uA13 ASP 17 HA 0.01 0.24 0.93 -0.75 4.63 5.05 1i2uA13 ASP 17 HB2 0.02 0.11 -0.03 -0.04 2.71 2.76 1i2uA13 ASP 17 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 1i2uA13 CYS 18 H -0.03 0.36 -0.12 -0.55 8.50 8.15 1i2uA13 CYS 18 HA -0.07 0.07 0.22 -0.75 4.58 4.04 1i2uA13 CYS 18 HB2 -0.05 0.06 0.05 -0.04 2.97 2.98 1i2uA13 CYS 18 HB3 -0.00 0.23 0.01 -0.04 2.97 3.16 1i2uA13 ASN 19 H 0.02 0.12 -0.07 -0.55 8.53 8.05 1i2uA13 ASN 19 HA 0.01 -0.01 0.42 -0.75 4.76 4.43 1i2uA13 ASN 19 HB2 0.06 0.11 0.21 -0.04 2.88 3.23 1i2uA13 ASN 19 HB3 0.04 -0.00 0.05 -0.04 2.79 2.83 1i2uA13 ASN 19 HD21 0.04 0.13 0.06 -0.04 7.03 7.22 1i2uA13 ASN 19 HD22 0.05 -0.01 0.04 -0.04 7.74 7.79 1i2uA13 GLY 20 H 0.01 -0.02 -0.48 -0.55 8.43 7.40 1i2uA13 GLY 20 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 1i2uA13 GLY 20 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 1i2uA13 GLU 21 H -0.02 0.55 -0.12 -0.55 8.60 8.46 1i2uA13 GLU 21 HA -0.04 0.06 0.38 -0.75 4.29 3.94 1i2uA13 GLU 21 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 1i2uA13 GLU 21 HB3 -0.04 0.05 0.06 -0.04 1.99 2.01 1i2uA13 GLU 21 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 1i2uA13 GLU 21 HG3 -0.06 0.03 -0.16 -0.04 2.34 2.11 1i2uA13 CYS 22 H -0.01 0.54 -0.19 -0.55 8.50 8.29 1i2uA13 CYS 22 HA 0.03 0.00 0.21 -0.75 4.58 4.06 1i2uA13 CYS 22 HB2 0.02 0.17 -0.06 -0.04 2.97 3.06 1i2uA13 CYS 22 HB3 0.04 0.04 -0.10 -0.04 2.97 2.91 1i2uA13 LYS 23 H 0.01 0.68 -0.28 -0.55 8.42 8.28 1i2uA13 LYS 23 HA 0.03 0.26 0.35 -0.75 4.32 4.22 1i2uA13 LYS 23 HB2 0.02 0.11 0.13 -0.04 1.87 2.08 1i2uA13 LYS 23 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 1i2uA13 LYS 23 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 1i2uA13 LYS 23 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1i2uA13 LYS 23 HD2 0.04 0.23 0.10 -0.04 1.69 2.01 1i2uA13 LYS 23 HD3 0.04 0.04 0.08 -0.04 1.68 1.79 1i2uA13 LYS 23 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1i2uA13 LYS 23 HE3 0.03 0.04 0.09 -0.04 2.99 3.11 1i2uA13 ARG 24 H -0.03 0.47 -0.25 -0.55 8.46 8.10 1i2uA13 ARG 24 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1i2uA13 ARG 24 HB2 -0.03 0.12 0.24 -0.04 1.90 2.18 1i2uA13 ARG 24 HB3 -0.06 0.03 0.04 -0.04 1.80 1.77 1i2uA13 ARG 24 HG2 -0.04 -0.01 0.11 -0.04 1.67 1.69 1i2uA13 ARG 24 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.63 1i2uA13 ARG 24 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1i2uA13 ARG 24 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.07 1i2uA13 ARG 25 H -0.11 0.40 -0.67 -0.55 8.46 7.52 1i2uA13 ARG 25 HA -0.20 0.10 0.69 -0.75 4.34 4.18 1i2uA13 ARG 25 HB2 -0.89 -0.05 0.06 -0.04 1.90 0.97 1i2uA13 ARG 25 HB3 -0.51 -0.06 0.11 -0.04 1.80 1.30 1i2uA13 ARG 25 HG2 -0.15 0.03 -0.14 -0.04 1.67 1.36 1i2uA13 ARG 25 HG3 -0.17 -0.06 -0.08 -0.04 1.67 1.32 1i2uA13 ARG 25 HD2 -0.09 -0.08 -0.18 -0.04 3.22 2.82 1i2uA13 ARG 25 HD3 -0.23 -0.03 -0.06 -0.04 3.22 2.86 1i2uA13 GLY 26 H -0.08 0.58 -0.47 -0.55 8.43 7.92 1i2uA13 GLY 26 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1i2uA13 GLY 26 HA3 -0.02 -0.01 0.45 -0.51 4.01 3.91 1i2uA13 TYR 27 H -0.01 0.35 -0.40 -0.55 8.29 7.68 1i2uA13 TYR 27 HA 0.00 0.11 0.52 -0.75 4.56 4.43 1i2uA13 TYR 27 HB2 -0.01 0.11 -0.15 -0.04 3.06 2.97 1i2uA13 TYR 27 HB3 -0.00 -0.21 -0.08 -0.04 2.98 2.65 1i2uA13 TYR 27 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.95 1i2uA13 TYR 27 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1i2uA13 LYS 28 H 0.08 0.07 -0.00 -0.55 8.42 8.01 1i2uA13 LYS 28 HA 0.05 0.13 0.43 -0.75 4.32 4.18 1i2uA13 LYS 28 HB2 0.02 -0.14 0.14 -0.04 1.87 1.85 1i2uA13 LYS 28 HB3 0.03 -0.00 0.04 -0.04 1.79 1.81 1i2uA13 LYS 28 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1i2uA13 LYS 28 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 1i2uA13 LYS 28 HD2 0.02 -0.06 0.08 -0.04 1.69 1.69 1i2uA13 LYS 28 HD3 -0.05 -0.05 -0.17 -0.04 1.68 1.38 1i2uA13 LYS 28 HE2 -0.00 -0.07 0.06 -0.04 2.99 2.94 1i2uA13 LYS 28 HE3 -0.05 0.10 0.10 -0.04 2.99 3.10 1i2uA13 GLY 29 H 0.04 0.09 0.10 -0.55 8.43 8.11 1i2uA13 GLY 29 HA2 0.05 0.17 0.45 -0.51 4.01 4.16 1i2uA13 GLY 29 HA3 0.06 0.06 0.28 -0.51 4.01 3.90 1i2uA13 GLY 30 H 0.02 0.23 0.15 -0.55 8.43 8.29 1i2uA13 GLY 30 HA2 -0.45 0.19 0.65 -0.51 4.01 3.89 1i2uA13 GLY 30 HA3 -0.12 0.03 0.18 -0.51 4.01 3.59 1i2uA13 HIS 31 H -0.61 0.84 0.32 -0.55 8.41 8.42 1i2uA13 HIS 31 HA 0.01 -0.05 0.57 -0.75 4.63 4.40 1i2uA13 HIS 31 HB2 0.04 0.06 0.11 -0.04 3.26 3.44 1i2uA13 HIS 31 HB3 0.03 0.03 0.04 -0.04 3.20 3.25 1i2uA13 HIS 31 HD2 0.12 0.18 -0.16 -0.04 6.97 7.07 1i2uA13 HIS 31 HE1 0.04 0.00 -0.14 -0.04 7.75 7.61 1i2uA13 CYS 32 H 0.13 0.08 0.18 -0.55 8.50 8.34 1i2uA13 CYS 32 HA 0.09 0.23 0.68 -0.75 4.58 4.82 1i2uA13 CYS 32 HB2 0.02 0.02 0.09 -0.04 2.97 3.06 1i2uA13 CYS 32 HB3 0.08 0.03 0.05 -0.04 2.97 3.10 1i2uA13 GLY 33 H 0.26 0.13 0.21 -0.55 8.43 8.49 1i2uA13 GLY 33 HA2 0.14 0.06 0.37 -0.51 4.01 4.07 1i2uA13 GLY 33 HA3 0.25 0.13 0.47 -0.51 4.01 4.35 1i2uA13 SER 34 H 0.16 0.02 0.16 -0.55 8.46 8.24 1i2uA13 SER 34 HA 0.16 0.29 0.74 -0.75 4.49 4.93 1i2uA13 SER 34 HB2 0.23 -0.34 0.17 -0.04 3.95 3.98 1i2uA13 SER 34 HB3 0.25 0.05 0.19 -0.04 3.93 4.38 1i2uA13 PHE 35 H 0.26 0.16 0.15 -0.55 8.34 8.36 1i2uA13 PHE 35 HA 0.05 0.16 0.80 -0.75 4.62 4.88 1i2uA13 PHE 35 HB2 0.05 0.04 0.06 -0.04 3.15 3.26 1i2uA13 PHE 35 HB3 0.06 0.02 0.07 -0.04 3.06 3.16 1i2uA13 PHE 35 HD2 0.04 0.02 -0.19 -0.04 7.28 7.10 1i2uA13 PHE 35 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1i2uA13 PHE 35 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1i2uA13 ALA 36 H -0.74 0.19 0.15 -0.55 8.40 7.45 1i2uA13 ALA 36 HA -0.17 0.04 0.31 -0.75 4.34 3.76 1i2uA13 ALA 36 HB3 0.09 0.05 0.01 -0.04 1.41 1.52 1i2uA13 ASN 37 H 0.01 0.00 -0.68 -0.55 8.53 7.32 1i2uA13 ASN 37 HA 0.09 -0.19 0.28 -0.75 4.76 4.19 1i2uA13 ASN 37 HB2 0.12 0.29 0.20 -0.04 2.88 3.45 1i2uA13 ASN 37 HB3 0.13 -0.05 0.11 -0.04 2.79 2.94 1i2uA13 ASN 37 HD21 0.08 -0.02 0.00 -0.04 7.03 7.05 1i2uA13 ASN 37 HD22 0.04 0.02 -0.03 -0.04 7.74 7.74 1i2uA13 VAL 38 H 0.14 -0.14 0.05 -0.55 8.24 7.73 1i2uA13 VAL 38 HA 0.11 0.21 0.75 -0.75 4.13 4.44 1i2uA13 VAL 38 HB 0.11 -0.02 0.00 -0.04 2.12 2.17 1i2uA13 VAL 38 HG13 0.15 0.07 -0.19 -0.04 0.97 0.96 1i2uA13 VAL 38 HG23 0.18 0.01 0.03 -0.04 0.95 1.14 1i2uA13 ASN 39 H 0.11 -0.05 0.16 -0.55 8.53 8.20 1i2uA13 ASN 39 HA -0.20 0.18 0.92 -0.75 4.76 4.91 1i2uA13 ASN 39 HB2 0.25 -0.09 -0.03 -0.04 2.88 2.97 1i2uA13 ASN 39 HB3 -0.90 0.10 -0.14 -0.04 2.79 1.82 1i2uA13 ASN 39 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 1i2uA13 ASN 39 HD22 0.04 -0.17 -0.87 -0.04 7.74 6.69 1i2uA13 CYS 40 H -0.50 0.70 0.20 -0.55 8.50 8.35 1i2uA13 CYS 40 HA -0.17 0.12 0.69 -0.75 4.58 4.47 1i2uA13 CYS 40 HB2 -0.23 0.04 -0.38 -0.04 2.97 2.36 1i2uA13 CYS 40 HB3 -0.22 -0.04 -0.16 -0.04 2.97 2.51 1i2uA13 TRP 41 H 0.05 0.64 0.21 -0.55 7.97 8.32 1i2uA13 TRP 41 HA -0.05 0.17 0.78 -0.75 4.62 4.76 1i2uA13 TRP 41 HB2 -0.04 0.03 -0.00 -0.04 3.23 3.17 1i2uA13 TRP 41 HB3 -0.04 0.06 -0.08 -0.04 3.23 3.13 1i2uA13 TRP 41 HD1 0.04 0.04 -0.16 -0.04 7.22 7.10 1i2uA13 TRP 41 HE1 0.03 -0.09 -0.25 -0.04 10.20 9.85 1i2uA13 TRP 41 HE3 -0.02 0.02 -0.28 -0.04 7.59 7.27 1i2uA13 TRP 41 HZ2 0.02 -0.04 -0.08 -0.04 7.44 7.30 1i2uA13 TRP 41 HZ3 -0.00 0.05 -0.07 -0.04 7.13 7.07 1i2uA13 TRP 41 HH2 0.01 0.01 -0.04 -0.04 7.19 7.12 1i2uA13 CYS 42 H 0.13 0.51 0.31 -0.55 8.50 8.90 1i2uA13 CYS 42 HA -0.09 0.12 1.12 -0.75 4.58 4.97 1i2uA13 CYS 42 HB2 0.03 0.08 0.25 -0.04 2.97 3.29 1i2uA13 CYS 42 HB3 -0.02 -0.07 0.10 -0.04 2.97 2.94 1i2uA13 GLU 43 H -0.03 0.72 0.30 -0.55 8.60 9.04 1i2uA13 GLU 43 HA -0.01 0.21 0.73 -0.75 4.29 4.46 1i2uA13 GLU 43 HB2 0.02 -0.08 0.17 -0.04 2.09 2.16 1i2uA13 GLU 43 HB3 0.02 0.05 0.17 -0.04 1.99 2.19 1i2uA13 GLU 43 HG2 -0.03 -0.07 -0.28 -0.04 2.34 1.93 1i2uA13 GLU 43 HG3 0.13 -0.04 -0.13 -0.04 2.34 2.26 1i2uA13 THR 44 H -0.17 0.09 -0.43 -0.55 8.28 7.22 1i2uA13 THR 44 HA -0.23 0.03 0.24 -0.75 4.39 3.68 1i2uA13 THR 44 HB -0.40 0.08 0.02 -0.04 4.32 3.98 1i2uA13 THR 44 HG23 -1.38 -0.02 -0.02 -0.04 1.22 -0.24