============================================================================= 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 22.662 1.768 -9.241 -99.200 -91.000 TRP6 9 1.020 24.719 0.949 -10.014 -99.200 -91.000 TYR 14 0.840 18.257 1.373 -8.013 -99.200 -91.000 TYR 27 0.840 1.845 -4.066 -8.083 -99.200 -91.000 HIS 31 0.900 6.293 6.518 -5.848 -99.200 -91.000 PHE 35 1.000 17.412 11.836 3.989 -99.200 -91.000 TRP 41 1.040 8.692 2.336 -1.106 -99.200 -91.000 TRP6 41 1.020 8.097 0.679 0.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA4 ASP 1 HA 0.02 -0.01 0.27 -0.75 4.63 4.15 1i2uA4 ASP 1 HB2 0.03 -0.07 -0.07 -0.04 2.71 2.56 1i2uA4 ASP 1 HB3 0.16 0.03 0.04 -0.04 2.70 2.89 1i2uA4 LYS 2 H -0.00 0.28 0.20 -0.55 8.42 8.35 1i2uA4 LYS 2 HA 0.06 0.27 0.96 -0.75 4.32 4.85 1i2uA4 LYS 2 HB2 -0.29 -0.06 -0.08 -0.04 1.87 1.39 1i2uA4 LYS 2 HB3 -0.45 -0.08 -0.03 -0.04 1.79 1.19 1i2uA4 LYS 2 HG2 -0.19 0.02 -0.03 -0.04 1.46 1.22 1i2uA4 LYS 2 HG3 -0.06 0.03 0.03 -0.04 1.46 1.43 1i2uA4 LYS 2 HD2 0.01 0.09 0.10 -0.04 1.69 1.85 1i2uA4 LYS 2 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 1i2uA4 LYS 2 HE2 0.08 0.01 0.00 -0.04 2.99 3.04 1i2uA4 LYS 2 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1i2uA4 LEU 3 H -0.02 0.21 0.15 -0.55 8.37 8.18 1i2uA4 LEU 3 HA -0.69 0.16 0.89 -0.75 4.35 3.96 1i2uA4 LEU 3 HB2 -0.66 0.01 0.02 -0.04 1.64 0.98 1i2uA4 LEU 3 HB3 -0.18 0.02 0.18 -0.04 1.64 1.62 1i2uA4 LEU 3 HG -0.75 0.02 -0.01 -0.04 1.64 0.87 1i2uA4 LEU 3 HD13 -0.51 -0.01 -0.05 -0.04 0.93 0.32 1i2uA4 LEU 3 HD23 -0.20 0.00 -0.25 -0.04 0.89 0.41 1i2uA4 ILE 4 H -0.37 0.38 0.34 -0.55 8.25 8.05 1i2uA4 ILE 4 HA -0.08 0.21 0.85 -0.75 4.18 4.40 1i2uA4 ILE 4 HB -0.00 0.02 0.03 -0.04 1.89 1.89 1i2uA4 ILE 4 HG12 -0.08 -0.07 -0.13 -0.04 1.49 1.17 1i2uA4 ILE 4 HG13 -0.20 0.12 0.02 -0.04 1.21 1.12 1i2uA4 ILE 4 HG23 0.07 0.00 -0.26 -0.04 0.93 0.70 1i2uA4 ILE 4 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.52 1i2uA4 GLY 5 H -0.35 0.20 0.29 -0.55 8.43 8.02 1i2uA4 GLY 5 HA2 -0.16 0.11 0.43 -0.51 4.01 3.88 1i2uA4 GLY 5 HA3 -0.18 0.06 0.37 -0.51 4.01 3.76 1i2uA4 SER 6 H -0.16 0.94 0.27 -0.55 8.46 8.97 1i2uA4 SER 6 HA -0.17 0.11 0.85 -0.75 4.49 4.53 1i2uA4 SER 6 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 1i2uA4 SER 6 HB3 -0.03 -0.06 -0.28 -0.04 3.93 3.51 1i2uA4 CYS 7 H 0.00 0.69 -0.21 -0.55 8.50 8.43 1i2uA4 CYS 7 HA -0.54 0.16 0.68 -0.75 4.58 4.12 1i2uA4 CYS 7 HB2 -0.07 -0.09 -0.60 -0.04 2.97 2.17 1i2uA4 CYS 7 HB3 0.09 -0.10 -0.64 -0.04 2.97 2.29 1i2uA4 VAL 8 H 0.23 0.01 -0.22 -0.55 8.24 7.71 1i2uA4 VAL 8 HA 0.25 0.36 0.93 -0.75 4.13 4.92 1i2uA4 VAL 8 HB 0.12 -0.14 0.19 -0.04 2.12 2.24 1i2uA4 VAL 8 HG13 0.11 0.04 -0.04 -0.04 0.97 1.04 1i2uA4 VAL 8 HG23 0.12 0.08 0.08 -0.04 0.95 1.19 1i2uA4 TRP 9 H 0.29 0.29 -0.03 -0.55 7.97 7.97 1i2uA4 TRP 9 HA -0.36 -0.06 0.34 -0.75 4.62 3.78 1i2uA4 TRP 9 HB2 -0.24 0.04 0.14 -0.04 3.23 3.13 1i2uA4 TRP 9 HB3 -0.14 0.04 0.12 -0.04 3.23 3.21 1i2uA4 TRP 9 HD1 -1.36 -0.00 -0.05 -0.04 7.22 5.76 1i2uA4 TRP 9 HE1 -0.28 -0.00 -0.05 -0.04 10.20 9.82 1i2uA4 TRP 9 HE3 -0.10 0.02 -0.13 -0.04 7.59 7.34 1i2uA4 TRP 9 HZ2 -0.08 -0.00 -0.03 -0.04 7.44 7.29 1i2uA4 TRP 9 HZ3 -0.05 0.01 -0.04 -0.04 7.13 7.00 1i2uA4 TRP 9 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 1i2uA4 GLY 10 H -0.28 0.09 0.28 -0.55 8.43 7.98 1i2uA4 GLY 10 HA2 -0.11 -0.01 0.35 -0.51 4.01 3.73 1i2uA4 GLY 10 HA3 0.02 0.17 0.69 -0.51 4.01 4.38 1i2uA4 ALA 11 H -0.01 0.50 0.23 -0.55 8.40 8.58 1i2uA4 ALA 11 HA -0.02 0.17 0.64 -0.75 4.34 4.38 1i2uA4 ALA 11 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 1i2uA4 VAL 12 H -0.03 0.18 0.11 -0.55 8.24 7.95 1i2uA4 VAL 12 HA -0.07 0.14 0.52 -0.75 4.13 3.97 1i2uA4 VAL 12 HB -0.03 0.01 0.20 -0.04 2.12 2.25 1i2uA4 VAL 12 HG13 -0.04 0.01 0.11 -0.04 0.97 1.01 1i2uA4 VAL 12 HG23 -0.04 0.01 0.06 -0.04 0.95 0.94 1i2uA4 ASN 13 H -0.04 0.29 -0.59 -0.55 8.53 7.64 1i2uA4 ASN 13 HA -0.05 0.17 0.37 -0.75 4.76 4.50 1i2uA4 ASN 13 HB2 -0.08 -0.08 0.17 -0.04 2.88 2.85 1i2uA4 ASN 13 HB3 -0.05 0.25 -0.01 -0.04 2.79 2.93 1i2uA4 ASN 13 HD21 -0.05 0.09 -0.12 -0.04 7.03 6.92 1i2uA4 ASN 13 HD22 -0.03 -0.00 -0.11 -0.04 7.74 7.56 1i2uA4 TYR 14 H 0.01 0.16 0.09 -0.55 8.29 8.00 1i2uA4 TYR 14 HA -0.06 0.18 0.35 -0.75 4.56 4.27 1i2uA4 TYR 14 HB2 -0.17 -0.02 -0.08 -0.04 3.06 2.74 1i2uA4 TYR 14 HB3 -0.24 0.03 -0.04 -0.04 2.98 2.68 1i2uA4 TYR 14 HD2 0.02 -0.13 -0.67 -0.04 7.15 6.33 1i2uA4 TYR 14 HE2 0.19 0.18 -0.28 -0.04 6.85 6.89 1i2uA4 THR 15 H -0.85 0.37 0.14 -0.55 8.28 7.39 1i2uA4 THR 15 HA -0.06 0.16 0.79 -0.75 4.39 4.53 1i2uA4 THR 15 HB -0.14 -0.13 -0.24 -0.04 4.32 3.76 1i2uA4 THR 15 HG23 -0.10 0.03 -0.17 -0.04 1.22 0.94 1i2uA4 SER 16 H 0.08 0.23 0.01 -0.55 8.46 8.24 1i2uA4 SER 16 HA 0.33 0.10 0.40 -0.75 4.49 4.57 1i2uA4 SER 16 HB2 0.14 0.05 0.06 -0.04 3.95 4.16 1i2uA4 SER 16 HB3 0.08 -0.04 0.07 -0.04 3.93 4.01 1i2uA4 ASP 17 H 0.04 0.12 -0.17 -0.55 8.40 7.85 1i2uA4 ASP 17 HA 0.05 0.23 0.79 -0.75 4.63 4.94 1i2uA4 ASP 17 HB2 0.04 0.09 -0.05 -0.04 2.71 2.76 1i2uA4 ASP 17 HB3 0.02 -0.02 0.15 -0.04 2.70 2.80 1i2uA4 CYS 18 H 0.01 0.37 -0.19 -0.55 8.50 8.14 1i2uA4 CYS 18 HA -0.06 0.08 0.17 -0.75 4.58 4.02 1i2uA4 CYS 18 HB2 -0.02 0.11 -0.02 -0.04 2.97 2.99 1i2uA4 CYS 18 HB3 0.01 -0.02 -0.08 -0.04 2.97 2.85 1i2uA4 ASN 19 H 0.03 0.16 -0.18 -0.55 8.53 8.00 1i2uA4 ASN 19 HA 0.03 -0.02 0.36 -0.75 4.76 4.38 1i2uA4 ASN 19 HB2 0.05 0.11 0.13 -0.04 2.88 3.13 1i2uA4 ASN 19 HB3 0.04 0.01 0.03 -0.04 2.79 2.82 1i2uA4 ASN 19 HD21 0.04 0.16 0.01 -0.04 7.03 7.19 1i2uA4 ASN 19 HD22 0.04 0.01 0.02 -0.04 7.74 7.78 1i2uA4 GLY 20 H 0.02 0.02 -0.32 -0.55 8.43 7.61 1i2uA4 GLY 20 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 1i2uA4 GLY 20 HA3 0.02 0.02 0.25 -0.51 4.01 3.79 1i2uA4 GLU 21 H 0.01 0.58 -0.26 -0.55 8.60 8.39 1i2uA4 GLU 21 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1i2uA4 GLU 21 HB2 -0.01 -0.05 0.02 -0.04 2.09 2.01 1i2uA4 GLU 21 HB3 -0.02 0.03 0.02 -0.04 1.99 1.99 1i2uA4 GLU 21 HG2 -0.03 0.05 -0.10 -0.04 2.34 2.22 1i2uA4 GLU 21 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.22 1i2uA4 CYS 22 H 0.02 0.58 -0.07 -0.55 8.50 8.48 1i2uA4 CYS 22 HA 0.19 0.04 0.25 -0.75 4.58 4.31 1i2uA4 CYS 22 HB2 0.04 0.26 0.07 -0.04 2.97 3.30 1i2uA4 CYS 22 HB3 0.10 -0.05 -0.19 -0.04 2.97 2.80 1i2uA4 LYS 23 H 0.04 0.76 -0.31 -0.55 8.42 8.36 1i2uA4 LYS 23 HA 0.04 0.17 0.24 -0.75 4.32 4.02 1i2uA4 LYS 23 HB2 0.03 0.04 -0.03 -0.04 1.87 1.87 1i2uA4 LYS 23 HB3 0.01 0.06 0.02 -0.04 1.79 1.85 1i2uA4 LYS 23 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.31 1i2uA4 LYS 23 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 1i2uA4 LYS 23 HD2 0.04 0.18 -0.10 -0.04 1.69 1.77 1i2uA4 LYS 23 HD3 0.04 -0.06 -0.14 -0.04 1.68 1.47 1i2uA4 LYS 23 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 1i2uA4 LYS 23 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.87 1i2uA4 ARG 24 H -0.00 0.48 -0.22 -0.55 8.46 8.17 1i2uA4 ARG 24 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1i2uA4 ARG 24 HB2 -0.01 0.19 0.29 -0.04 1.90 2.32 1i2uA4 ARG 24 HB3 -0.03 0.00 0.03 -0.04 1.80 1.77 1i2uA4 ARG 24 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 1i2uA4 ARG 24 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 1i2uA4 ARG 24 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1i2uA4 ARG 24 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1i2uA4 ARG 25 H -0.06 0.30 -0.73 -0.55 8.46 7.42 1i2uA4 ARG 25 HA -0.18 0.09 0.63 -0.75 4.34 4.13 1i2uA4 ARG 25 HB2 -0.48 -0.02 0.08 -0.04 1.90 1.45 1i2uA4 ARG 25 HB3 -0.39 -0.05 0.14 -0.04 1.80 1.46 1i2uA4 ARG 25 HG2 -0.06 -0.02 -0.14 -0.04 1.67 1.42 1i2uA4 ARG 25 HG3 -0.00 0.17 -0.06 -0.04 1.67 1.74 1i2uA4 ARG 25 HD2 0.18 -0.13 -0.12 -0.04 3.22 3.11 1i2uA4 ARG 25 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 1i2uA4 GLY 26 H -0.11 0.59 -0.47 -0.55 8.43 7.89 1i2uA4 GLY 26 HA2 -0.07 0.01 0.34 -0.51 4.01 3.78 1i2uA4 GLY 26 HA3 -0.16 0.02 0.54 -0.51 4.01 3.90 1i2uA4 TYR 27 H -0.15 0.34 -0.33 -0.55 8.29 7.60 1i2uA4 TYR 27 HA 0.01 0.11 0.42 -0.75 4.56 4.34 1i2uA4 TYR 27 HB2 -0.01 0.02 -0.19 -0.04 3.06 2.84 1i2uA4 TYR 27 HB3 0.00 -0.26 0.04 -0.04 2.98 2.73 1i2uA4 TYR 27 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 1i2uA4 TYR 27 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.74 1i2uA4 LYS 28 H 0.16 0.04 0.06 -0.55 8.42 8.12 1i2uA4 LYS 28 HA 0.06 0.23 0.74 -0.75 4.32 4.60 1i2uA4 LYS 28 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 1i2uA4 LYS 28 HB3 0.06 0.05 0.02 -0.04 1.79 1.88 1i2uA4 LYS 28 HG2 0.06 -0.10 -0.03 -0.04 1.46 1.34 1i2uA4 LYS 28 HG3 0.05 0.04 -0.07 -0.04 1.46 1.43 1i2uA4 LYS 28 HD2 0.09 -0.06 -0.01 -0.04 1.69 1.66 1i2uA4 LYS 28 HD3 0.03 -0.14 -0.61 -0.04 1.68 0.92 1i2uA4 LYS 28 HE2 0.03 0.11 0.09 -0.04 2.99 3.18 1i2uA4 LYS 28 HE3 0.04 -0.08 0.01 -0.04 2.99 2.92 1i2uA4 GLY 29 H 0.09 -0.00 0.02 -0.55 8.43 7.99 1i2uA4 GLY 29 HA2 0.06 0.00 0.28 -0.51 4.01 3.84 1i2uA4 GLY 29 HA3 0.06 0.18 0.47 -0.51 4.01 4.21 1i2uA4 GLY 30 H 0.06 0.19 0.15 -0.55 8.43 8.28 1i2uA4 GLY 30 HA2 -0.05 0.15 0.72 -0.51 4.01 4.31 1i2uA4 GLY 30 HA3 -0.08 0.00 0.22 -0.51 4.01 3.64 1i2uA4 HIS 31 H -0.42 0.75 0.28 -0.55 8.41 8.48 1i2uA4 HIS 31 HA 0.03 -0.06 0.48 -0.75 4.63 4.33 1i2uA4 HIS 31 HB2 0.06 0.04 0.17 -0.04 3.26 3.48 1i2uA4 HIS 31 HB3 0.04 0.07 0.04 -0.04 3.20 3.31 1i2uA4 HIS 31 HD2 0.12 0.35 -0.22 -0.04 6.97 7.18 1i2uA4 HIS 31 HE1 0.04 -0.00 -0.20 -0.04 7.75 7.54 1i2uA4 CYS 32 H 0.18 0.12 0.18 -0.55 8.50 8.43 1i2uA4 CYS 32 HA 0.07 0.05 0.59 -0.75 4.58 4.53 1i2uA4 CYS 32 HB2 0.07 0.02 0.06 -0.04 2.97 3.08 1i2uA4 CYS 32 HB3 0.12 0.06 0.04 -0.04 2.97 3.15 1i2uA4 GLY 33 H 0.27 0.34 0.30 -0.55 8.43 8.79 1i2uA4 GLY 33 HA2 0.33 0.11 0.41 -0.51 4.01 4.35 1i2uA4 GLY 33 HA3 0.31 -0.15 0.49 -0.51 4.01 4.15 1i2uA4 SER 34 H 0.16 -0.03 0.03 -0.55 8.46 8.08 1i2uA4 SER 34 HA 0.07 0.17 0.49 -0.75 4.49 4.46 1i2uA4 SER 34 HB2 0.08 -0.11 0.03 -0.04 3.95 3.91 1i2uA4 SER 34 HB3 0.07 0.01 0.03 -0.04 3.93 3.99 1i2uA4 PHE 35 H 0.21 0.14 0.13 -0.55 8.34 8.27 1i2uA4 PHE 35 HA 0.03 0.07 0.47 -0.75 4.62 4.44 1i2uA4 PHE 35 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1i2uA4 PHE 35 HB3 0.04 0.02 0.05 -0.04 3.06 3.12 1i2uA4 PHE 35 HD2 0.02 0.02 -0.13 -0.04 7.28 7.15 1i2uA4 PHE 35 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1i2uA4 PHE 35 HZ 0.01 0.02 0.00 -0.04 7.32 7.32 1i2uA4 ALA 36 H -0.31 0.15 0.22 -0.55 8.40 7.91 1i2uA4 ALA 36 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1i2uA4 ALA 36 HB3 0.20 0.03 0.02 -0.04 1.41 1.61 1i2uA4 ASN 37 H 0.10 0.17 -0.89 -0.55 8.53 7.36 1i2uA4 ASN 37 HA 0.15 -0.21 0.23 -0.75 4.76 4.16 1i2uA4 ASN 37 HB2 0.16 0.15 -0.11 -0.04 2.88 3.03 1i2uA4 ASN 37 HB3 0.20 0.09 0.15 -0.04 2.79 3.19 1i2uA4 ASN 37 HD21 0.19 -0.00 0.01 -0.04 7.03 7.19 1i2uA4 ASN 37 HD22 0.11 0.00 -0.01 -0.04 7.74 7.80 1i2uA4 VAL 38 H 0.19 -0.11 0.08 -0.55 8.24 7.84 1i2uA4 VAL 38 HA 0.14 0.27 0.77 -0.75 4.13 4.57 1i2uA4 VAL 38 HB 0.15 0.01 -0.00 -0.04 2.12 2.24 1i2uA4 VAL 38 HG13 0.15 0.08 -0.16 -0.04 0.97 1.01 1i2uA4 VAL 38 HG23 0.22 -0.02 0.07 -0.04 0.95 1.18 1i2uA4 ASN 39 H 0.25 0.03 0.23 -0.55 8.53 8.50 1i2uA4 ASN 39 HA -0.11 -0.09 0.73 -0.75 4.76 4.53 1i2uA4 ASN 39 HB2 0.44 -0.06 -0.10 -0.04 2.88 3.12 1i2uA4 ASN 39 HB3 -0.82 0.11 -0.10 -0.04 2.79 1.94 1i2uA4 ASN 39 HD21 -0.46 0.44 0.10 -0.04 7.03 7.07 1i2uA4 ASN 39 HD22 -0.19 -0.04 -0.11 -0.04 7.74 7.36 1i2uA4 CYS 40 H -0.41 0.63 0.08 -0.55 8.50 8.26 1i2uA4 CYS 40 HA -0.09 0.17 0.98 -0.75 4.58 4.89 1i2uA4 CYS 40 HB2 -0.28 0.04 -0.15 -0.04 2.97 2.54 1i2uA4 CYS 40 HB3 -0.23 -0.05 -0.06 -0.04 2.97 2.59 1i2uA4 TRP 41 H 0.02 0.48 0.30 -0.55 7.97 8.23 1i2uA4 TRP 41 HA -0.16 0.29 1.03 -0.75 4.62 5.03 1i2uA4 TRP 41 HB2 -0.20 0.01 0.02 -0.04 3.23 3.02 1i2uA4 TRP 41 HB3 -0.12 0.05 -0.02 -0.04 3.23 3.10 1i2uA4 TRP 41 HD1 -0.03 0.08 -0.03 -0.04 7.22 7.21 1i2uA4 TRP 41 HE1 -0.00 -0.14 -0.04 -0.04 10.20 9.97 1i2uA4 TRP 41 HE3 -0.07 0.05 -0.41 -0.04 7.59 7.12 1i2uA4 TRP 41 HZ2 -0.01 -0.03 -0.08 -0.04 7.44 7.28 1i2uA4 TRP 41 HZ3 -0.03 0.03 -0.12 -0.04 7.13 6.97 1i2uA4 TRP 41 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1i2uA4 CYS 42 H -0.05 0.82 0.47 -0.55 8.50 9.19 1i2uA4 CYS 42 HA -0.13 0.05 0.91 -0.75 4.58 4.66 1i2uA4 CYS 42 HB2 -0.30 0.08 0.09 -0.04 2.97 2.80 1i2uA4 CYS 42 HB3 -0.40 -0.13 0.04 -0.04 2.97 2.44 1i2uA4 GLU 43 H -0.03 0.71 0.36 -0.55 8.60 9.10 1i2uA4 GLU 43 HA 0.05 0.20 0.73 -0.75 4.29 4.51 1i2uA4 GLU 43 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1i2uA4 GLU 43 HB3 0.06 0.03 0.16 -0.04 1.99 2.19 1i2uA4 GLU 43 HG2 0.21 0.03 -0.10 -0.04 2.34 2.44 1i2uA4 GLU 43 HG3 0.20 -0.09 -0.40 -0.04 2.34 2.01 1i2uA4 THR 44 H -0.13 0.03 -0.43 -0.55 8.28 7.20 1i2uA4 THR 44 HA -0.00 0.04 0.19 -0.75 4.39 3.85 1i2uA4 THR 44 HB -0.03 0.07 -0.00 -0.04 4.32 4.32 1i2uA4 THR 44 HG23 -0.44 -0.02 -0.03 -0.04 1.22 0.69