============================================================================= 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 21.874 2.900 -9.709 -99.200 -91.000 TRP6 9 1.020 23.372 1.312 -10.583 -99.200 -91.000 TYR 14 0.840 18.364 1.417 -8.855 -99.200 -91.000 TYR 27 0.840 1.889 -4.841 -8.414 -99.200 -91.000 HIS 31 0.900 6.561 6.452 -5.312 -99.200 -91.000 PHE 35 1.000 17.910 10.807 4.416 -99.200 -91.000 TRP 41 1.040 8.387 2.428 -0.979 -99.200 -91.000 TRP6 41 1.020 7.567 0.764 0.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA7 ASP 1 HA 0.07 -0.05 0.12 -0.75 4.63 4.02 1i2uA7 ASP 1 HB2 0.00 -0.02 0.00 -0.04 2.71 2.66 1i2uA7 ASP 1 HB3 -0.08 -0.03 0.12 -0.04 2.70 2.66 1i2uA7 LYS 2 H 0.14 0.49 0.19 -0.55 8.42 8.69 1i2uA7 LYS 2 HA 0.15 0.15 0.67 -0.75 4.32 4.54 1i2uA7 LYS 2 HB2 -0.08 -0.17 0.08 -0.04 1.87 1.66 1i2uA7 LYS 2 HB3 -0.01 -0.02 -0.07 -0.04 1.79 1.65 1i2uA7 LYS 2 HG2 -0.24 0.05 -0.00 -0.04 1.46 1.22 1i2uA7 LYS 2 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 1i2uA7 LYS 2 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 1i2uA7 LYS 2 HD3 -0.24 -0.03 -0.00 -0.04 1.68 1.37 1i2uA7 LYS 2 HE2 -0.08 0.07 -0.01 -0.04 2.99 2.92 1i2uA7 LYS 2 HE3 -0.11 0.01 0.00 -0.04 2.99 2.86 1i2uA7 LEU 3 H 0.04 0.19 0.19 -0.55 8.37 8.24 1i2uA7 LEU 3 HA -0.51 0.16 0.91 -0.75 4.35 4.15 1i2uA7 LEU 3 HB2 -0.83 0.04 0.01 -0.04 1.64 0.82 1i2uA7 LEU 3 HB3 -0.21 0.01 0.17 -0.04 1.64 1.57 1i2uA7 LEU 3 HG -0.39 -0.02 -0.22 -0.04 1.64 0.97 1i2uA7 LEU 3 HD13 -1.26 0.03 -0.04 -0.04 0.93 -0.39 1i2uA7 LEU 3 HD23 -0.25 -0.00 -0.06 -0.04 0.89 0.53 1i2uA7 ILE 4 H -0.25 0.38 0.30 -0.55 8.25 8.13 1i2uA7 ILE 4 HA -0.06 0.21 0.85 -0.75 4.18 4.42 1i2uA7 ILE 4 HB -0.07 0.01 0.03 -0.04 1.89 1.82 1i2uA7 ILE 4 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.23 1i2uA7 ILE 4 HG13 -0.13 0.11 -0.00 -0.04 1.21 1.15 1i2uA7 ILE 4 HG23 0.16 0.01 -0.26 -0.04 0.93 0.79 1i2uA7 ILE 4 HD13 -0.11 -0.02 -0.24 -0.04 0.88 0.47 1i2uA7 GLY 5 H -0.27 0.18 0.28 -0.55 8.43 8.07 1i2uA7 GLY 5 HA2 -0.15 0.11 0.45 -0.51 4.01 3.91 1i2uA7 GLY 5 HA3 -0.17 0.07 0.41 -0.51 4.01 3.81 1i2uA7 SER 6 H -0.12 0.56 0.18 -0.55 8.46 8.53 1i2uA7 SER 6 HA -0.12 0.19 0.89 -0.75 4.49 4.69 1i2uA7 SER 6 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.76 1i2uA7 SER 6 HB3 0.03 -0.14 0.16 -0.04 3.93 3.93 1i2uA7 CYS 7 H 0.07 0.69 -0.02 -0.55 8.50 8.69 1i2uA7 CYS 7 HA 0.27 0.12 0.52 -0.75 4.58 4.73 1i2uA7 CYS 7 HB2 0.02 0.03 -0.62 -0.04 2.97 2.35 1i2uA7 CYS 7 HB3 0.12 -0.17 -0.64 -0.04 2.97 2.25 1i2uA7 VAL 8 H 0.17 -0.06 0.11 -0.55 8.24 7.90 1i2uA7 VAL 8 HA 0.13 0.56 0.75 -0.75 4.13 4.81 1i2uA7 VAL 8 HB 0.08 -0.24 0.12 -0.04 2.12 2.03 1i2uA7 VAL 8 HG13 0.07 0.03 -0.04 -0.04 0.97 1.00 1i2uA7 VAL 8 HG23 0.09 0.04 0.18 -0.04 0.95 1.22 1i2uA7 TRP 9 H 0.02 -0.12 -0.20 -0.55 7.97 7.13 1i2uA7 TRP 9 HA -0.91 -0.06 0.26 -0.75 4.62 3.16 1i2uA7 TRP 9 HB2 -0.45 0.03 -0.35 -0.04 3.23 2.42 1i2uA7 TRP 9 HB3 -0.26 0.11 0.28 -0.04 3.23 3.32 1i2uA7 TRP 9 HD1 -0.25 0.02 -0.07 -0.04 7.22 6.88 1i2uA7 TRP 9 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 1i2uA7 TRP 9 HE3 -0.20 0.06 -0.47 -0.04 7.59 6.94 1i2uA7 TRP 9 HZ2 -0.00 -0.00 -0.04 -0.04 7.44 7.36 1i2uA7 TRP 9 HZ3 -0.07 0.01 -0.10 -0.04 7.13 6.94 1i2uA7 TRP 9 HH2 -0.02 0.00 -0.04 -0.04 7.19 7.09 1i2uA7 GLY 10 H -0.03 -0.06 0.05 -0.55 8.43 7.85 1i2uA7 GLY 10 HA2 0.19 0.08 0.36 -0.51 4.01 4.13 1i2uA7 GLY 10 HA3 0.11 0.14 0.30 -0.51 4.01 4.05 1i2uA7 ALA 11 H 0.04 -0.07 0.08 -0.55 8.40 7.90 1i2uA7 ALA 11 HA 0.02 0.21 0.52 -0.75 4.34 4.34 1i2uA7 ALA 11 HB3 0.02 0.00 0.07 -0.04 1.41 1.45 1i2uA7 VAL 12 H -0.00 0.19 0.11 -0.55 8.24 7.99 1i2uA7 VAL 12 HA -0.03 0.17 0.52 -0.75 4.13 4.04 1i2uA7 VAL 12 HB -0.01 0.03 0.12 -0.04 2.12 2.23 1i2uA7 VAL 12 HG13 -0.01 0.00 0.08 -0.04 0.97 1.00 1i2uA7 VAL 12 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 1i2uA7 ASN 13 H -0.02 0.21 -0.78 -0.55 8.53 7.39 1i2uA7 ASN 13 HA -0.06 0.22 0.51 -0.75 4.76 4.68 1i2uA7 ASN 13 HB2 -0.04 -0.11 -0.10 -0.04 2.88 2.58 1i2uA7 ASN 13 HB3 -0.07 -0.03 0.19 -0.04 2.79 2.83 1i2uA7 ASN 13 HD21 -0.06 0.00 0.07 -0.04 7.03 7.00 1i2uA7 ASN 13 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 1i2uA7 TYR 14 H -0.01 0.19 0.08 -0.55 8.29 7.99 1i2uA7 TYR 14 HA -0.16 0.06 0.39 -0.75 4.56 4.09 1i2uA7 TYR 14 HB2 -0.24 -0.21 0.09 -0.04 3.06 2.65 1i2uA7 TYR 14 HB3 -0.45 0.10 0.05 -0.04 2.98 2.65 1i2uA7 TYR 14 HD2 -0.48 -0.15 -0.27 -0.04 7.15 6.21 1i2uA7 TYR 14 HE2 -0.22 0.07 -0.15 -0.04 6.85 6.51 1i2uA7 THR 15 H -0.73 0.29 0.11 -0.55 8.28 7.40 1i2uA7 THR 15 HA -0.28 0.15 0.65 -0.75 4.39 4.16 1i2uA7 THR 15 HB -0.25 -0.11 -0.29 -0.04 4.32 3.64 1i2uA7 THR 15 HG23 -0.19 0.03 -0.12 -0.04 1.22 0.90 1i2uA7 SER 16 H -0.22 0.25 0.05 -0.55 8.46 8.00 1i2uA7 SER 16 HA -0.11 0.09 0.34 -0.75 4.49 4.05 1i2uA7 SER 16 HB2 -0.07 0.05 0.07 -0.04 3.95 3.97 1i2uA7 SER 16 HB3 -0.07 -0.03 0.05 -0.04 3.93 3.84 1i2uA7 ASP 17 H -0.13 0.09 -0.31 -0.55 8.40 7.50 1i2uA7 ASP 17 HA -0.05 0.23 0.82 -0.75 4.63 4.88 1i2uA7 ASP 17 HB2 -0.03 0.13 -0.07 -0.04 2.71 2.70 1i2uA7 ASP 17 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 1i2uA7 CYS 18 H -0.09 0.34 -0.13 -0.55 8.50 8.07 1i2uA7 CYS 18 HA -0.13 0.08 0.21 -0.75 4.58 4.00 1i2uA7 CYS 18 HB2 -0.08 0.09 0.01 -0.04 2.97 2.95 1i2uA7 CYS 18 HB3 -0.02 -0.02 -0.07 -0.04 2.97 2.83 1i2uA7 ASN 19 H -0.01 0.16 -0.17 -0.55 8.53 7.97 1i2uA7 ASN 19 HA 0.01 -0.00 0.34 -0.75 4.76 4.36 1i2uA7 ASN 19 HB2 0.03 0.07 0.13 -0.04 2.88 3.07 1i2uA7 ASN 19 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 1i2uA7 ASN 19 HD21 0.03 0.14 0.06 -0.04 7.03 7.22 1i2uA7 ASN 19 HD22 0.03 -0.01 0.03 -0.04 7.74 7.76 1i2uA7 GLY 20 H -0.03 -0.02 -0.53 -0.55 8.43 7.30 1i2uA7 GLY 20 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1i2uA7 GLY 20 HA3 -0.04 0.02 0.27 -0.51 4.01 3.75 1i2uA7 GLU 21 H -0.07 0.57 -0.10 -0.55 8.60 8.46 1i2uA7 GLU 21 HA -0.09 0.05 0.36 -0.75 4.29 3.85 1i2uA7 GLU 21 HB2 -0.10 -0.08 0.04 -0.04 2.09 1.91 1i2uA7 GLU 21 HB3 -0.10 0.06 0.05 -0.04 1.99 1.96 1i2uA7 GLU 21 HG2 -0.12 0.02 -0.07 -0.04 2.34 2.13 1i2uA7 GLU 21 HG3 -0.12 0.03 -0.21 -0.04 2.34 1.99 1i2uA7 CYS 22 H -0.06 0.49 -0.24 -0.55 8.50 8.14 1i2uA7 CYS 22 HA -0.07 0.01 0.21 -0.75 4.58 3.97 1i2uA7 CYS 22 HB2 0.01 0.13 -0.09 -0.04 2.97 2.99 1i2uA7 CYS 22 HB3 0.03 0.10 -0.09 -0.04 2.97 2.97 1i2uA7 LYS 23 H -0.02 0.67 -0.30 -0.55 8.42 8.21 1i2uA7 LYS 23 HA -0.00 0.22 0.37 -0.75 4.32 4.15 1i2uA7 LYS 23 HB2 -0.02 0.12 0.18 -0.04 1.87 2.11 1i2uA7 LYS 23 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.67 1i2uA7 LYS 23 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1i2uA7 LYS 23 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1i2uA7 LYS 23 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 1i2uA7 LYS 23 HD3 -0.00 -0.09 -0.16 -0.04 1.68 1.39 1i2uA7 LYS 23 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1i2uA7 LYS 23 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1i2uA7 ARG 24 H -0.07 0.50 -0.16 -0.55 8.46 8.18 1i2uA7 ARG 24 HA -0.07 -0.02 0.41 -0.75 4.34 3.92 1i2uA7 ARG 24 HB2 -0.08 0.11 0.21 -0.04 1.90 2.11 1i2uA7 ARG 24 HB3 -0.11 0.03 0.07 -0.04 1.80 1.75 1i2uA7 ARG 24 HG2 -0.05 -0.03 0.06 -0.04 1.67 1.61 1i2uA7 ARG 24 HG3 -0.06 -0.08 0.01 -0.04 1.67 1.50 1i2uA7 ARG 24 HD2 -0.07 0.03 0.13 -0.04 3.22 3.28 1i2uA7 ARG 24 HD3 -0.05 -0.05 0.03 -0.04 3.22 3.11 1i2uA7 ARG 25 H -0.22 0.37 -0.69 -0.55 8.46 7.37 1i2uA7 ARG 25 HA -0.33 0.06 0.60 -0.75 4.34 3.92 1i2uA7 ARG 25 HB2 -1.25 0.03 0.09 -0.04 1.90 0.73 1i2uA7 ARG 25 HB3 -1.36 -0.07 0.11 -0.04 1.80 0.44 1i2uA7 ARG 25 HG2 -0.26 0.09 -0.14 -0.04 1.67 1.31 1i2uA7 ARG 25 HG3 -0.29 -0.16 -0.30 -0.04 1.67 0.88 1i2uA7 ARG 25 HD2 -0.20 -0.05 -0.04 -0.04 3.22 2.88 1i2uA7 ARG 25 HD3 -0.25 0.01 -0.02 -0.04 3.22 2.92 1i2uA7 GLY 26 H -0.12 0.62 -0.46 -0.55 8.43 7.92 1i2uA7 GLY 26 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1i2uA7 GLY 26 HA3 0.02 -0.02 0.45 -0.51 4.01 3.96 1i2uA7 TYR 27 H -0.02 0.37 -0.35 -0.55 8.29 7.74 1i2uA7 TYR 27 HA 0.01 0.14 0.58 -0.75 4.56 4.53 1i2uA7 TYR 27 HB2 -0.00 0.05 -0.17 -0.04 3.06 2.90 1i2uA7 TYR 27 HB3 0.01 -0.23 -0.00 -0.04 2.98 2.72 1i2uA7 TYR 27 HD2 -0.01 -0.03 -0.33 -0.04 7.15 6.74 1i2uA7 TYR 27 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1i2uA7 LYS 28 H 0.11 0.05 0.01 -0.55 8.42 8.04 1i2uA7 LYS 28 HA 0.06 0.15 0.46 -0.75 4.32 4.23 1i2uA7 LYS 28 HB2 0.06 -0.14 0.09 -0.04 1.87 1.84 1i2uA7 LYS 28 HB3 0.04 0.02 0.02 -0.04 1.79 1.83 1i2uA7 LYS 28 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1i2uA7 LYS 28 HG3 0.04 -0.02 0.01 -0.04 1.46 1.46 1i2uA7 LYS 28 HD2 0.01 -0.15 -0.35 -0.04 1.69 1.17 1i2uA7 LYS 28 HD3 0.02 0.00 0.03 -0.04 1.68 1.70 1i2uA7 LYS 28 HE2 -0.00 0.10 0.17 -0.04 2.99 3.21 1i2uA7 LYS 28 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 1i2uA7 GLY 29 H 0.09 0.10 0.10 -0.55 8.43 8.17 1i2uA7 GLY 29 HA2 0.06 0.09 0.29 -0.51 4.01 3.94 1i2uA7 GLY 29 HA3 0.06 0.09 0.34 -0.51 4.01 4.00 1i2uA7 GLY 30 H 0.08 0.19 0.14 -0.55 8.43 8.29 1i2uA7 GLY 30 HA2 0.17 0.10 0.66 -0.51 4.01 4.43 1i2uA7 GLY 30 HA3 0.03 0.04 0.23 -0.51 4.01 3.79 1i2uA7 HIS 31 H -0.29 0.84 0.31 -0.55 8.41 8.73 1i2uA7 HIS 31 HA 0.04 -0.04 0.53 -0.75 4.63 4.41 1i2uA7 HIS 31 HB2 0.07 0.01 0.16 -0.04 3.26 3.46 1i2uA7 HIS 31 HB3 0.06 0.06 -0.02 -0.04 3.20 3.25 1i2uA7 HIS 31 HD2 0.13 0.50 -0.05 -0.04 6.97 7.51 1i2uA7 HIS 31 HE1 0.09 0.01 -0.22 -0.04 7.75 7.59 1i2uA7 CYS 32 H 0.18 0.12 0.17 -0.55 8.50 8.43 1i2uA7 CYS 32 HA 0.06 0.04 0.54 -0.75 4.58 4.46 1i2uA7 CYS 32 HB2 0.10 0.01 0.07 -0.04 2.97 3.10 1i2uA7 CYS 32 HB3 0.14 0.06 0.03 -0.04 2.97 3.16 1i2uA7 GLY 33 H 0.21 0.18 0.20 -0.55 8.43 8.48 1i2uA7 GLY 33 HA2 0.45 0.11 0.44 -0.51 4.01 4.50 1i2uA7 GLY 33 HA3 0.38 -0.16 0.50 -0.51 4.01 4.22 1i2uA7 SER 34 H 0.20 -0.04 0.03 -0.55 8.46 8.11 1i2uA7 SER 34 HA 0.11 0.17 0.50 -0.75 4.49 4.52 1i2uA7 SER 34 HB2 0.14 -0.17 0.10 -0.04 3.95 3.97 1i2uA7 SER 34 HB3 0.09 0.03 0.04 -0.04 3.93 4.04 1i2uA7 PHE 35 H 0.24 0.14 0.14 -0.55 8.34 8.31 1i2uA7 PHE 35 HA 0.05 0.12 0.58 -0.75 4.62 4.62 1i2uA7 PHE 35 HB2 0.04 0.03 0.12 -0.04 3.15 3.29 1i2uA7 PHE 35 HB3 0.05 0.01 0.06 -0.04 3.06 3.14 1i2uA7 PHE 35 HD2 0.03 0.02 -0.17 -0.04 7.28 7.12 1i2uA7 PHE 35 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 1i2uA7 PHE 35 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1i2uA7 ALA 36 H -0.38 0.18 0.19 -0.55 8.40 7.84 1i2uA7 ALA 36 HA -0.01 0.05 0.30 -0.75 4.34 3.94 1i2uA7 ALA 36 HB3 0.24 0.03 -0.00 -0.04 1.41 1.64 1i2uA7 ASN 37 H 0.10 0.07 -0.97 -0.55 8.53 7.18 1i2uA7 ASN 37 HA 0.15 -0.20 0.17 -0.75 4.76 4.12 1i2uA7 ASN 37 HB2 0.15 0.22 0.08 -0.04 2.88 3.28 1i2uA7 ASN 37 HB3 0.19 -0.02 0.07 -0.04 2.79 2.99 1i2uA7 ASN 37 HD21 0.08 0.10 -0.17 -0.04 7.03 7.01 1i2uA7 ASN 37 HD22 0.05 -0.01 -0.09 -0.04 7.74 7.65 1i2uA7 VAL 38 H 0.18 -0.09 0.03 -0.55 8.24 7.80 1i2uA7 VAL 38 HA 0.11 0.24 0.83 -0.75 4.13 4.56 1i2uA7 VAL 38 HB 0.15 0.16 -0.10 -0.04 2.12 2.28 1i2uA7 VAL 38 HG13 0.21 -0.01 0.07 -0.04 0.97 1.19 1i2uA7 VAL 38 HG23 0.09 0.00 -0.06 -0.04 0.95 0.94 1i2uA7 ASN 39 H 0.17 0.03 0.20 -0.55 8.53 8.38 1i2uA7 ASN 39 HA -0.14 0.09 0.94 -0.75 4.76 4.89 1i2uA7 ASN 39 HB2 0.07 -0.03 0.03 -0.04 2.88 2.90 1i2uA7 ASN 39 HB3 -0.74 0.16 -0.01 -0.04 2.79 2.16 1i2uA7 ASN 39 HD21 0.41 0.00 -0.05 -0.04 7.03 7.35 1i2uA7 ASN 39 HD22 0.14 0.05 -0.09 -0.04 7.74 7.79 1i2uA7 CYS 40 H -0.30 0.62 0.04 -0.55 8.50 8.31 1i2uA7 CYS 40 HA -0.10 0.15 0.89 -0.75 4.58 4.77 1i2uA7 CYS 40 HB2 -0.21 0.13 -0.09 -0.04 2.97 2.75 1i2uA7 CYS 40 HB3 -0.20 -0.06 -0.01 -0.04 2.97 2.66 1i2uA7 TRP 41 H -0.08 0.45 0.27 -0.55 7.97 8.06 1i2uA7 TRP 41 HA -0.11 0.24 0.92 -0.75 4.62 4.92 1i2uA7 TRP 41 HB2 -0.34 -0.02 -0.01 -0.04 3.23 2.82 1i2uA7 TRP 41 HB3 -0.08 0.11 -0.07 -0.04 3.23 3.15 1i2uA7 TRP 41 HD1 -0.06 0.07 -0.05 -0.04 7.22 7.14 1i2uA7 TRP 41 HE1 0.02 -0.15 -0.01 -0.04 10.20 10.02 1i2uA7 TRP 41 HE3 -0.03 0.10 -0.67 -0.04 7.59 6.95 1i2uA7 TRP 41 HZ2 0.01 -0.05 -0.05 -0.04 7.44 7.30 1i2uA7 TRP 41 HZ3 -0.01 0.12 -0.05 -0.04 7.13 7.14 1i2uA7 TRP 41 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 1i2uA7 CYS 42 H 0.16 0.93 0.40 -0.55 8.50 9.45 1i2uA7 CYS 42 HA 0.08 0.09 1.06 -0.75 4.58 5.06 1i2uA7 CYS 42 HB2 0.10 0.00 0.08 -0.04 2.97 3.12 1i2uA7 CYS 42 HB3 0.11 -0.10 0.09 -0.04 2.97 3.03 1i2uA7 GLU 43 H 0.10 0.62 0.30 -0.55 8.60 9.08 1i2uA7 GLU 43 HA 0.08 0.32 0.70 -0.75 4.29 4.64 1i2uA7 GLU 43 HB2 0.06 -0.05 0.14 -0.04 2.09 2.19 1i2uA7 GLU 43 HB3 0.06 0.04 0.14 -0.04 1.99 2.20 1i2uA7 GLU 43 HG2 0.15 0.06 -0.17 -0.04 2.34 2.35 1i2uA7 GLU 43 HG3 0.10 -0.01 -0.10 -0.04 2.34 2.29 1i2uA7 THR 44 H -0.02 0.08 -0.45 -0.55 8.28 7.34 1i2uA7 THR 44 HA -0.05 0.29 0.80 -0.75 4.39 4.67 1i2uA7 THR 44 HB -0.07 -0.28 0.01 -0.04 4.32 3.94 1i2uA7 THR 44 HG23 -0.92 0.03 0.01 -0.04 1.22 0.30