============================================================================= 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 21.606 1.829 -11.093 -99.200 -91.000 TRP6 9 1.020 22.680 -0.109 -11.872 -99.200 -91.000 TYR 14 0.840 18.233 0.986 -8.960 -99.200 -91.000 TYR 27 0.840 2.083 -4.849 -8.321 -99.200 -91.000 HIS 31 0.900 6.031 6.718 -7.451 -99.200 -91.000 PHE 35 1.000 18.813 10.989 3.693 -99.200 -91.000 TRP 41 1.040 8.586 3.323 -1.103 -99.200 -91.000 TRP6 41 1.020 8.190 1.596 0.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA11 ASP 1 HA 0.06 0.22 0.38 -0.75 4.63 4.53 1i2uA11 ASP 1 HB2 -0.13 -0.09 0.00 -0.04 2.71 2.45 1i2uA11 ASP 1 HB3 0.19 -0.04 -0.04 -0.04 2.70 2.77 1i2uA11 LYS 2 H 0.11 0.43 0.10 -0.55 8.42 8.51 1i2uA11 LYS 2 HA 0.16 0.18 0.74 -0.75 4.32 4.65 1i2uA11 LYS 2 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.76 1i2uA11 LYS 2 HB3 0.10 -0.05 -0.12 -0.04 1.79 1.68 1i2uA11 LYS 2 HG2 0.02 0.09 -0.05 -0.04 1.46 1.47 1i2uA11 LYS 2 HG3 -0.10 -0.03 -0.05 -0.04 1.46 1.25 1i2uA11 LYS 2 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.66 1i2uA11 LYS 2 HD3 0.08 -0.11 0.07 -0.04 1.68 1.68 1i2uA11 LYS 2 HE2 0.03 0.02 0.01 -0.04 2.99 3.02 1i2uA11 LYS 2 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1i2uA11 LEU 3 H 0.13 0.20 0.13 -0.55 8.37 8.27 1i2uA11 LEU 3 HA -0.21 0.23 0.96 -0.75 4.35 4.58 1i2uA11 LEU 3 HB2 -0.30 0.03 -0.04 -0.04 1.64 1.29 1i2uA11 LEU 3 HB3 -0.06 0.00 0.16 -0.04 1.64 1.70 1i2uA11 LEU 3 HG -0.27 -0.02 -0.28 -0.04 1.64 1.02 1i2uA11 LEU 3 HD13 -1.01 0.03 -0.02 -0.04 0.93 -0.10 1i2uA11 LEU 3 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 1i2uA11 ILE 4 H -0.12 0.34 0.21 -0.55 8.25 8.12 1i2uA11 ILE 4 HA -0.04 0.17 0.71 -0.75 4.18 4.26 1i2uA11 ILE 4 HB -0.12 0.02 0.02 -0.04 1.89 1.76 1i2uA11 ILE 4 HG12 -0.08 -0.02 -0.08 -0.04 1.49 1.27 1i2uA11 ILE 4 HG13 -0.14 0.02 0.02 -0.04 1.21 1.06 1i2uA11 ILE 4 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 1i2uA11 ILE 4 HD13 -0.16 -0.01 -0.21 -0.04 0.88 0.46 1i2uA11 GLY 5 H -0.22 0.20 0.18 -0.55 8.43 8.05 1i2uA11 GLY 5 HA2 -0.14 0.14 0.52 -0.51 4.01 4.01 1i2uA11 GLY 5 HA3 -0.18 0.01 0.30 -0.51 4.01 3.63 1i2uA11 SER 6 H -0.13 0.84 0.27 -0.55 8.46 8.90 1i2uA11 SER 6 HA -0.18 0.13 0.69 -0.75 4.49 4.38 1i2uA11 SER 6 HB2 -0.06 0.05 0.03 -0.04 3.95 3.93 1i2uA11 SER 6 HB3 -0.01 -0.10 -0.18 -0.04 3.93 3.61 1i2uA11 CYS 7 H 0.01 0.58 -0.15 -0.55 8.50 8.39 1i2uA11 CYS 7 HA 0.10 0.13 0.50 -0.75 4.58 4.57 1i2uA11 CYS 7 HB2 -0.05 0.01 -0.78 -0.04 2.97 2.11 1i2uA11 CYS 7 HB3 0.05 -0.17 -0.69 -0.04 2.97 2.12 1i2uA11 VAL 8 H 0.19 0.03 -0.14 -0.55 8.24 7.77 1i2uA11 VAL 8 HA 0.03 0.37 0.94 -0.75 4.13 4.72 1i2uA11 VAL 8 HB 0.03 -0.14 0.20 -0.04 2.12 2.16 1i2uA11 VAL 8 HG13 0.02 0.04 -0.04 -0.04 0.97 0.95 1i2uA11 VAL 8 HG23 0.05 0.07 0.06 -0.04 0.95 1.08 1i2uA11 TRP 9 H -0.30 0.30 -0.06 -0.55 7.97 7.36 1i2uA11 TRP 9 HA -1.18 -0.05 0.30 -0.75 4.62 2.94 1i2uA11 TRP 9 HB2 -0.57 0.03 0.13 -0.04 3.23 2.77 1i2uA11 TRP 9 HB3 -0.31 0.05 0.17 -0.04 3.23 3.10 1i2uA11 TRP 9 HD1 -0.07 0.02 -0.01 -0.04 7.22 7.12 1i2uA11 TRP 9 HE1 0.12 0.01 -0.02 -0.04 10.20 10.27 1i2uA11 TRP 9 HE3 -0.19 0.08 -0.46 -0.04 7.59 6.98 1i2uA11 TRP 9 HZ2 0.04 -0.00 -0.03 -0.04 7.44 7.41 1i2uA11 TRP 9 HZ3 -0.04 0.03 -0.08 -0.04 7.13 7.00 1i2uA11 TRP 9 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 1i2uA11 GLY 10 H -0.08 0.10 0.35 -0.55 8.43 8.25 1i2uA11 GLY 10 HA2 0.21 -0.00 0.35 -0.51 4.01 4.05 1i2uA11 GLY 10 HA3 0.09 0.12 0.56 -0.51 4.01 4.28 1i2uA11 ALA 11 H -0.00 0.53 0.26 -0.55 8.40 8.65 1i2uA11 ALA 11 HA 0.01 0.15 0.55 -0.75 4.34 4.30 1i2uA11 ALA 11 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1i2uA11 VAL 12 H -0.00 0.18 0.11 -0.55 8.24 7.98 1i2uA11 VAL 12 HA -0.02 0.16 0.53 -0.75 4.13 4.04 1i2uA11 VAL 12 HB -0.01 0.04 0.22 -0.04 2.12 2.32 1i2uA11 VAL 12 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1i2uA11 VAL 12 HG23 -0.01 0.00 0.08 -0.04 0.95 0.98 1i2uA11 ASN 13 H -0.03 0.28 -0.73 -0.55 8.53 7.51 1i2uA11 ASN 13 HA -0.07 0.18 0.39 -0.75 4.76 4.50 1i2uA11 ASN 13 HB2 -0.07 -0.01 0.18 -0.04 2.88 2.94 1i2uA11 ASN 13 HB3 -0.04 0.20 -0.10 -0.04 2.79 2.80 1i2uA11 ASN 13 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.88 1i2uA11 ASN 13 HD22 -0.04 0.10 -0.08 -0.04 7.74 7.67 1i2uA11 TYR 14 H -0.03 0.21 0.07 -0.55 8.29 7.99 1i2uA11 TYR 14 HA -0.18 0.09 0.44 -0.75 4.56 4.15 1i2uA11 TYR 14 HB2 -0.19 0.01 -0.20 -0.04 3.06 2.63 1i2uA11 TYR 14 HB3 -0.41 0.06 0.01 -0.04 2.98 2.60 1i2uA11 TYR 14 HD2 -0.61 -0.13 -0.45 -0.04 7.15 5.93 1i2uA11 TYR 14 HE2 -0.46 0.09 -0.23 -0.04 6.85 6.20 1i2uA11 THR 15 H -0.69 0.33 -0.03 -0.55 8.28 7.35 1i2uA11 THR 15 HA -0.33 0.17 0.66 -0.75 4.39 4.13 1i2uA11 THR 15 HB -0.27 -0.08 -0.33 -0.04 4.32 3.60 1i2uA11 THR 15 HG23 -0.22 0.03 -0.18 -0.04 1.22 0.81 1i2uA11 SER 16 H -0.31 0.29 0.00 -0.55 8.46 7.89 1i2uA11 SER 16 HA -0.19 0.06 0.30 -0.75 4.49 3.91 1i2uA11 SER 16 HB2 -0.12 0.05 0.06 -0.04 3.95 3.91 1i2uA11 SER 16 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.81 1i2uA11 ASP 17 H -0.17 0.09 -0.43 -0.55 8.40 7.34 1i2uA11 ASP 17 HA -0.06 0.23 0.86 -0.75 4.63 4.91 1i2uA11 ASP 17 HB2 -0.03 0.12 -0.09 -0.04 2.71 2.66 1i2uA11 ASP 17 HB3 -0.06 -0.05 0.13 -0.04 2.70 2.67 1i2uA11 CYS 18 H -0.11 0.33 -0.09 -0.55 8.50 8.07 1i2uA11 CYS 18 HA -0.16 0.08 0.27 -0.75 4.58 4.01 1i2uA11 CYS 18 HB2 -0.11 0.08 0.04 -0.04 2.97 2.94 1i2uA11 CYS 18 HB3 -0.02 0.03 0.00 -0.04 2.97 2.94 1i2uA11 ASN 19 H -0.01 0.17 -0.08 -0.55 8.53 8.06 1i2uA11 ASN 19 HA -0.01 0.01 0.42 -0.75 4.76 4.43 1i2uA11 ASN 19 HB2 0.06 0.16 0.21 -0.04 2.88 3.27 1i2uA11 ASN 19 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 1i2uA11 ASN 19 HD21 0.01 -0.21 0.20 -0.04 7.03 6.99 1i2uA11 ASN 19 HD22 0.03 0.27 0.08 -0.04 7.74 8.07 1i2uA11 GLY 20 H -0.04 -0.04 -0.56 -0.55 8.43 7.25 1i2uA11 GLY 20 HA2 -0.03 0.10 0.35 -0.51 4.01 3.92 1i2uA11 GLY 20 HA3 -0.04 0.01 0.25 -0.51 4.01 3.72 1i2uA11 GLU 21 H -0.09 0.71 -0.11 -0.55 8.60 8.56 1i2uA11 GLU 21 HA -0.10 0.07 0.41 -0.75 4.29 3.91 1i2uA11 GLU 21 HB2 -0.13 -0.06 0.04 -0.04 2.09 1.90 1i2uA11 GLU 21 HB3 -0.14 0.04 0.03 -0.04 1.99 1.88 1i2uA11 GLU 21 HG2 -0.14 0.00 -0.09 -0.04 2.34 2.07 1i2uA11 GLU 21 HG3 -0.16 0.03 -0.19 -0.04 2.34 1.98 1i2uA11 CYS 22 H -0.10 0.51 -0.16 -0.55 8.50 8.20 1i2uA11 CYS 22 HA -0.23 0.03 0.25 -0.75 4.58 3.87 1i2uA11 CYS 22 HB2 -0.05 0.19 -0.03 -0.04 2.97 3.04 1i2uA11 CYS 22 HB3 -0.00 -0.01 -0.08 -0.04 2.97 2.84 1i2uA11 LYS 23 H -0.04 0.68 -0.27 -0.55 8.42 8.23 1i2uA11 LYS 23 HA 0.01 0.18 0.36 -0.75 4.32 4.12 1i2uA11 LYS 23 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 1i2uA11 LYS 23 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 1i2uA11 LYS 23 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1i2uA11 LYS 23 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.31 1i2uA11 LYS 23 HD2 0.02 0.16 0.06 -0.04 1.69 1.89 1i2uA11 LYS 23 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1i2uA11 LYS 23 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1i2uA11 LYS 23 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1i2uA11 ARG 24 H -0.07 0.47 -0.27 -0.55 8.46 8.04 1i2uA11 ARG 24 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 1i2uA11 ARG 24 HB2 -0.07 0.14 0.24 -0.04 1.90 2.17 1i2uA11 ARG 24 HB3 -0.10 0.03 0.02 -0.04 1.80 1.71 1i2uA11 ARG 24 HG2 -0.05 -0.01 0.11 -0.04 1.67 1.69 1i2uA11 ARG 24 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 1i2uA11 ARG 24 HD2 -0.07 0.03 -0.03 -0.04 3.22 3.11 1i2uA11 ARG 24 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1i2uA11 ARG 25 H -0.18 0.37 -0.65 -0.55 8.46 7.45 1i2uA11 ARG 25 HA -0.19 0.05 0.55 -0.75 4.34 4.00 1i2uA11 ARG 25 HB2 -1.00 0.05 0.09 -0.04 1.90 1.00 1i2uA11 ARG 25 HB3 -1.11 -0.07 0.13 -0.04 1.80 0.71 1i2uA11 ARG 25 HG2 -0.30 0.09 -0.10 -0.04 1.67 1.32 1i2uA11 ARG 25 HG3 -0.52 -0.15 -0.16 -0.04 1.67 0.80 1i2uA11 ARG 25 HD2 -0.49 -0.06 -0.05 -0.04 3.22 2.57 1i2uA11 ARG 25 HD3 -0.39 0.01 0.00 -0.04 3.22 2.80 1i2uA11 GLY 26 H -0.04 0.57 -0.51 -0.55 8.43 7.91 1i2uA11 GLY 26 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 1i2uA11 GLY 26 HA3 0.07 -0.01 0.43 -0.51 4.01 3.99 1i2uA11 TYR 27 H 0.10 0.39 -0.37 -0.55 8.29 7.86 1i2uA11 TYR 27 HA -0.00 0.08 0.53 -0.75 4.56 4.42 1i2uA11 TYR 27 HB2 -0.01 0.07 -0.11 -0.04 3.06 2.96 1i2uA11 TYR 27 HB3 -0.01 -0.26 0.04 -0.04 2.98 2.71 1i2uA11 TYR 27 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.90 1i2uA11 TYR 27 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 1i2uA11 LYS 28 H 0.07 -0.01 0.16 -0.55 8.42 8.08 1i2uA11 LYS 28 HA 0.05 0.14 0.41 -0.75 4.32 4.17 1i2uA11 LYS 28 HB2 0.05 -0.25 0.24 -0.04 1.87 1.87 1i2uA11 LYS 28 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 1i2uA11 LYS 28 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1i2uA11 LYS 28 HG3 0.00 -0.07 0.13 -0.04 1.46 1.48 1i2uA11 LYS 28 HD2 -0.00 -0.02 -0.23 -0.04 1.69 1.39 1i2uA11 LYS 28 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1i2uA11 LYS 28 HE2 -0.01 0.15 -0.07 -0.04 2.99 3.02 1i2uA11 LYS 28 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1i2uA11 GLY 29 H 0.09 -0.01 0.14 -0.55 8.43 8.10 1i2uA11 GLY 29 HA2 0.06 0.11 0.29 -0.51 4.01 3.96 1i2uA11 GLY 29 HA3 0.08 0.11 0.37 -0.51 4.01 4.06 1i2uA11 GLY 30 H 0.07 0.26 0.20 -0.55 8.43 8.42 1i2uA11 GLY 30 HA2 -0.35 0.19 0.62 -0.51 4.01 3.96 1i2uA11 GLY 30 HA3 -0.11 0.03 0.25 -0.51 4.01 3.67 1i2uA11 HIS 31 H -0.48 0.92 0.31 -0.55 8.41 8.62 1i2uA11 HIS 31 HA 0.01 -0.10 0.45 -0.75 4.63 4.23 1i2uA11 HIS 31 HB2 0.06 0.06 0.15 -0.04 3.26 3.49 1i2uA11 HIS 31 HB3 0.03 0.04 0.20 -0.04 3.20 3.43 1i2uA11 HIS 31 HD2 0.13 0.16 -0.17 -0.04 6.97 7.04 1i2uA11 HIS 31 HE1 0.05 -0.02 -0.20 -0.04 7.75 7.54 1i2uA11 CYS 32 H 0.15 0.08 0.20 -0.55 8.50 8.38 1i2uA11 CYS 32 HA 0.09 0.31 0.77 -0.75 4.58 5.00 1i2uA11 CYS 32 HB2 0.06 0.00 0.10 -0.04 2.97 3.10 1i2uA11 CYS 32 HB3 0.11 0.04 0.09 -0.04 2.97 3.17 1i2uA11 GLY 33 H 0.27 0.05 0.19 -0.55 8.43 8.40 1i2uA11 GLY 33 HA2 0.18 0.08 0.42 -0.51 4.01 4.17 1i2uA11 GLY 33 HA3 0.28 0.12 0.45 -0.51 4.01 4.35 1i2uA11 SER 34 H 0.18 0.05 0.17 -0.55 8.46 8.32 1i2uA11 SER 34 HA 0.19 0.27 0.68 -0.75 4.49 4.87 1i2uA11 SER 34 HB2 0.23 -0.29 0.12 -0.04 3.95 3.97 1i2uA11 SER 34 HB3 0.25 0.05 0.19 -0.04 3.93 4.38 1i2uA11 PHE 35 H 0.26 0.18 0.15 -0.55 8.34 8.37 1i2uA11 PHE 35 HA 0.06 0.16 0.80 -0.75 4.62 4.88 1i2uA11 PHE 35 HB2 0.05 0.03 0.08 -0.04 3.15 3.27 1i2uA11 PHE 35 HB3 0.05 0.04 0.03 -0.04 3.06 3.14 1i2uA11 PHE 35 HD2 0.04 0.02 -0.04 -0.04 7.28 7.25 1i2uA11 PHE 35 HE2 0.02 0.03 0.00 -0.04 7.38 7.39 1i2uA11 PHE 35 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1i2uA11 ALA 36 H -0.69 0.18 0.15 -0.55 8.40 7.50 1i2uA11 ALA 36 HA -0.23 0.03 0.31 -0.75 4.34 3.71 1i2uA11 ALA 36 HB3 -0.13 0.05 -0.01 -0.04 1.41 1.28 1i2uA11 ASN 37 H 0.00 -0.02 -0.80 -0.55 8.53 7.17 1i2uA11 ASN 37 HA 0.09 -0.21 0.28 -0.75 4.76 4.17 1i2uA11 ASN 37 HB2 0.07 0.25 0.15 -0.04 2.88 3.30 1i2uA11 ASN 37 HB3 0.12 0.01 0.12 -0.04 2.79 3.00 1i2uA11 ASN 37 HD21 0.06 -0.09 0.01 -0.04 7.03 6.97 1i2uA11 ASN 37 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 1i2uA11 VAL 38 H 0.11 -0.13 0.05 -0.55 8.24 7.72 1i2uA11 VAL 38 HA 0.06 0.20 0.73 -0.75 4.13 4.37 1i2uA11 VAL 38 HB 0.07 -0.01 -0.01 -0.04 2.12 2.13 1i2uA11 VAL 38 HG13 0.10 0.06 -0.24 -0.04 0.97 0.84 1i2uA11 VAL 38 HG23 0.16 0.01 0.01 -0.04 0.95 1.09 1i2uA11 ASN 39 H 0.05 -0.02 0.13 -0.55 8.53 8.15 1i2uA11 ASN 39 HA -0.29 0.11 0.83 -0.75 4.76 4.66 1i2uA11 ASN 39 HB2 -0.10 -0.05 -0.03 -0.04 2.88 2.66 1i2uA11 ASN 39 HB3 -1.43 0.12 -0.13 -0.04 2.79 1.31 1i2uA11 ASN 39 HD21 0.32 -0.02 -0.11 -0.04 7.03 7.18 1i2uA11 ASN 39 HD22 0.08 0.04 -0.11 -0.04 7.74 7.71 1i2uA11 CYS 40 H -0.46 0.65 0.11 -0.55 8.50 8.26 1i2uA11 CYS 40 HA -0.19 0.12 0.56 -0.75 4.58 4.31 1i2uA11 CYS 40 HB2 -0.23 -0.02 -0.13 -0.04 2.97 2.55 1i2uA11 CYS 40 HB3 -0.27 0.12 -0.02 -0.04 2.97 2.76 1i2uA11 TRP 41 H -0.02 0.53 0.27 -0.55 7.97 8.21 1i2uA11 TRP 41 HA -0.05 0.23 0.70 -0.75 4.62 4.75 1i2uA11 TRP 41 HB2 -0.08 -0.01 0.03 -0.04 3.23 3.13 1i2uA11 TRP 41 HB3 -0.04 0.09 -0.05 -0.04 3.23 3.19 1i2uA11 TRP 41 HD1 0.03 -0.02 -0.10 -0.04 7.22 7.09 1i2uA11 TRP 41 HE1 0.03 -0.11 -0.14 -0.04 10.20 9.95 1i2uA11 TRP 41 HE3 -0.01 0.11 -0.44 -0.04 7.59 7.21 1i2uA11 TRP 41 HZ2 0.02 -0.06 -0.08 -0.04 7.44 7.29 1i2uA11 TRP 41 HZ3 0.00 0.04 -0.12 -0.04 7.13 7.02 1i2uA11 TRP 41 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 1i2uA11 CYS 42 H 0.18 0.82 0.41 -0.55 8.50 9.36 1i2uA11 CYS 42 HA -0.04 0.11 1.17 -0.75 4.58 5.07 1i2uA11 CYS 42 HB2 0.16 0.04 0.07 -0.04 2.97 3.20 1i2uA11 CYS 42 HB3 0.17 -0.13 0.08 -0.04 2.97 3.05 1i2uA11 GLU 43 H 0.05 0.54 0.32 -0.55 8.60 8.96 1i2uA11 GLU 43 HA 0.04 0.20 0.65 -0.75 4.29 4.43 1i2uA11 GLU 43 HB2 0.04 -0.09 0.13 -0.04 2.09 2.13 1i2uA11 GLU 43 HB3 0.05 0.09 0.06 -0.04 1.99 2.15 1i2uA11 GLU 43 HG2 0.08 0.04 -0.07 -0.04 2.34 2.35 1i2uA11 GLU 43 HG3 0.11 0.03 -0.10 -0.04 2.34 2.34 1i2uA11 THR 44 H -0.01 -0.15 0.11 -0.55 8.28 7.68 1i2uA11 THR 44 HA -0.15 -0.01 0.24 -0.75 4.39 3.71 1i2uA11 THR 44 HB -0.28 0.06 0.04 -0.04 4.32 4.11 1i2uA11 THR 44 HG23 -0.61 -0.02 -0.08 -0.04 1.22 0.46