============================================================================= 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 23.141 1.113 -10.669 -99.200 -91.000 TRP6 9 1.020 25.102 -0.114 -11.048 -99.200 -91.000 TYR 14 0.840 18.564 1.013 -8.829 -99.200 -91.000 TYR 27 0.840 2.022 -3.946 -8.289 -99.200 -91.000 HIS 31 0.900 6.381 6.831 -7.056 -99.200 -91.000 PHE 35 1.000 18.302 11.135 3.321 -99.200 -91.000 TRP 41 1.040 8.333 2.863 -1.188 -99.200 -91.000 TRP6 41 1.020 7.846 1.161 0.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA3 ASP 1 HA 0.00 0.05 0.41 -0.75 4.63 4.34 1i2uA3 ASP 1 HB2 -0.11 -0.07 -0.00 -0.04 2.71 2.49 1i2uA3 ASP 1 HB3 0.12 0.03 -0.00 -0.04 2.70 2.81 1i2uA3 LYS 2 H -0.03 0.41 0.13 -0.55 8.42 8.38 1i2uA3 LYS 2 HA 0.10 0.19 0.71 -0.75 4.32 4.57 1i2uA3 LYS 2 HB2 -0.29 -0.01 -0.05 -0.04 1.87 1.48 1i2uA3 LYS 2 HB3 -0.22 -0.02 -0.12 -0.04 1.79 1.39 1i2uA3 LYS 2 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.42 1i2uA3 LYS 2 HG3 -0.07 0.01 -0.04 -0.04 1.46 1.32 1i2uA3 LYS 2 HD2 0.02 0.08 0.01 -0.04 1.69 1.76 1i2uA3 LYS 2 HD3 0.04 -0.11 0.15 -0.04 1.68 1.72 1i2uA3 LYS 2 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 1i2uA3 LYS 2 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 1i2uA3 LEU 3 H 0.03 0.19 0.16 -0.55 8.37 8.21 1i2uA3 LEU 3 HA -0.44 0.22 1.03 -0.75 4.35 4.40 1i2uA3 LEU 3 HB2 -0.45 0.04 -0.01 -0.04 1.64 1.17 1i2uA3 LEU 3 HB3 -0.12 -0.01 0.17 -0.04 1.64 1.65 1i2uA3 LEU 3 HG -0.77 0.10 0.07 -0.04 1.64 1.00 1i2uA3 LEU 3 HD13 -0.45 -0.01 -0.04 -0.04 0.93 0.39 1i2uA3 LEU 3 HD23 -0.19 -0.01 -0.30 -0.04 0.89 0.35 1i2uA3 ILE 4 H -0.25 0.33 0.21 -0.55 8.25 7.99 1i2uA3 ILE 4 HA -0.05 0.20 0.81 -0.75 4.18 4.39 1i2uA3 ILE 4 HB 0.02 0.02 0.02 -0.04 1.89 1.91 1i2uA3 ILE 4 HG12 -0.00 -0.03 -0.23 -0.04 1.49 1.18 1i2uA3 ILE 4 HG13 -0.12 0.04 -0.18 -0.04 1.21 0.91 1i2uA3 ILE 4 HG23 0.15 0.00 -0.29 -0.04 0.93 0.75 1i2uA3 ILE 4 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1i2uA3 GLY 5 H -0.29 0.21 0.24 -0.55 8.43 8.05 1i2uA3 GLY 5 HA2 -0.13 0.09 0.43 -0.51 4.01 3.89 1i2uA3 GLY 5 HA3 -0.15 0.06 0.34 -0.51 4.01 3.74 1i2uA3 SER 6 H -0.09 0.79 0.18 -0.55 8.46 8.80 1i2uA3 SER 6 HA -0.15 0.01 0.99 -0.75 4.49 4.58 1i2uA3 SER 6 HB2 -0.03 -0.00 -0.07 -0.04 3.95 3.81 1i2uA3 SER 6 HB3 0.04 -0.14 0.08 -0.04 3.93 3.87 1i2uA3 CYS 7 H 0.08 0.63 -0.28 -0.55 8.50 8.38 1i2uA3 CYS 7 HA 0.31 0.12 0.64 -0.75 4.58 4.90 1i2uA3 CYS 7 HB2 0.12 -0.07 -1.04 -0.04 2.97 1.94 1i2uA3 CYS 7 HB3 0.19 0.07 -0.05 -0.04 2.97 3.14 1i2uA3 VAL 8 H 0.27 0.04 -0.19 -0.55 8.24 7.80 1i2uA3 VAL 8 HA 0.06 0.33 0.95 -0.75 4.13 4.71 1i2uA3 VAL 8 HB 0.05 -0.13 0.19 -0.04 2.12 2.19 1i2uA3 VAL 8 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1i2uA3 VAL 8 HG23 0.08 0.03 -0.01 -0.04 0.95 1.01 1i2uA3 TRP 9 H -0.18 0.30 -0.02 -0.55 7.97 7.52 1i2uA3 TRP 9 HA -0.75 -0.04 0.34 -0.75 4.62 3.41 1i2uA3 TRP 9 HB2 -0.47 0.03 0.14 -0.04 3.23 2.89 1i2uA3 TRP 9 HB3 -0.23 0.05 0.19 -0.04 3.23 3.20 1i2uA3 TRP 9 HD1 -0.35 -0.01 -0.02 -0.04 7.22 6.80 1i2uA3 TRP 9 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 1i2uA3 TRP 9 HE3 -0.11 0.01 -0.16 -0.04 7.59 7.30 1i2uA3 TRP 9 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1i2uA3 TRP 9 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.01 1i2uA3 TRP 9 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 1i2uA3 GLY 10 H -0.29 0.12 0.36 -0.55 8.43 8.08 1i2uA3 GLY 10 HA2 -0.12 -0.01 0.35 -0.51 4.01 3.73 1i2uA3 GLY 10 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 1i2uA3 ALA 11 H -0.05 0.60 0.26 -0.55 8.40 8.67 1i2uA3 ALA 11 HA -0.02 0.14 0.53 -0.75 4.34 4.23 1i2uA3 ALA 11 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1i2uA3 VAL 12 H -0.03 0.18 0.12 -0.55 8.24 7.96 1i2uA3 VAL 12 HA -0.06 0.16 0.53 -0.75 4.13 4.00 1i2uA3 VAL 12 HB -0.04 0.03 0.13 -0.04 2.12 2.20 1i2uA3 VAL 12 HG13 -0.03 0.00 0.08 -0.04 0.97 0.98 1i2uA3 VAL 12 HG23 -0.04 0.01 0.11 -0.04 0.95 1.00 1i2uA3 ASN 13 H -0.02 0.25 -0.74 -0.55 8.53 7.47 1i2uA3 ASN 13 HA -0.05 0.21 0.43 -0.75 4.76 4.60 1i2uA3 ASN 13 HB2 -0.06 -0.05 0.13 -0.04 2.88 2.85 1i2uA3 ASN 13 HB3 -0.04 0.20 -0.12 -0.04 2.79 2.79 1i2uA3 ASN 13 HD21 -0.03 0.10 -0.14 -0.04 7.03 6.92 1i2uA3 ASN 13 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.57 1i2uA3 TYR 14 H 0.03 0.18 0.08 -0.55 8.29 8.03 1i2uA3 TYR 14 HA -0.07 0.08 0.33 -0.75 4.56 4.15 1i2uA3 TYR 14 HB2 -0.11 0.02 -0.14 -0.04 3.06 2.80 1i2uA3 TYR 14 HB3 -0.21 0.06 0.01 -0.04 2.98 2.80 1i2uA3 TYR 14 HD2 -0.11 -0.13 -0.34 -0.04 7.15 6.53 1i2uA3 TYR 14 HE2 0.14 0.07 -0.17 -0.04 6.85 6.85 1i2uA3 THR 15 H -0.83 0.33 0.03 -0.55 8.28 7.26 1i2uA3 THR 15 HA -0.23 0.21 0.80 -0.75 4.39 4.41 1i2uA3 THR 15 HB -0.19 -0.15 -0.16 -0.04 4.32 3.78 1i2uA3 THR 15 HG23 -0.14 0.04 -0.27 -0.04 1.22 0.81 1i2uA3 SER 16 H -0.15 0.26 -0.06 -0.55 8.46 7.97 1i2uA3 SER 16 HA 0.04 0.07 0.35 -0.75 4.49 4.20 1i2uA3 SER 16 HB2 0.02 0.00 0.07 -0.04 3.95 3.99 1i2uA3 SER 16 HB3 0.09 0.05 -0.00 -0.04 3.93 4.03 1i2uA3 ASP 17 H -0.08 0.08 -0.52 -0.55 8.40 7.32 1i2uA3 ASP 17 HA -0.01 0.23 0.78 -0.75 4.63 4.87 1i2uA3 ASP 17 HB2 0.00 0.07 -0.15 -0.04 2.71 2.59 1i2uA3 ASP 17 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.74 1i2uA3 CYS 18 H -0.07 0.37 -0.16 -0.55 8.50 8.08 1i2uA3 CYS 18 HA -0.07 0.06 0.23 -0.75 4.58 4.05 1i2uA3 CYS 18 HB2 -0.08 0.11 0.06 -0.04 2.97 3.02 1i2uA3 CYS 18 HB3 0.01 -0.04 0.09 -0.04 2.97 3.00 1i2uA3 ASN 19 H 0.03 0.12 -0.05 -0.55 8.53 8.09 1i2uA3 ASN 19 HA 0.07 -0.03 0.43 -0.75 4.76 4.48 1i2uA3 ASN 19 HB2 0.06 0.23 0.26 -0.04 2.88 3.39 1i2uA3 ASN 19 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 1i2uA3 ASN 19 HD21 0.03 0.13 0.10 -0.04 7.03 7.25 1i2uA3 ASN 19 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 1i2uA3 GLY 20 H 0.01 0.01 -0.45 -0.55 8.43 7.45 1i2uA3 GLY 20 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 1i2uA3 GLY 20 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 1i2uA3 GLU 21 H -0.01 0.66 -0.07 -0.55 8.60 8.63 1i2uA3 GLU 21 HA -0.02 0.04 0.38 -0.75 4.29 3.93 1i2uA3 GLU 21 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 1i2uA3 GLU 21 HB3 -0.02 0.06 0.04 -0.04 1.99 2.04 1i2uA3 GLU 21 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 1i2uA3 GLU 21 HG3 -0.02 0.02 -0.20 -0.04 2.34 2.11 1i2uA3 CYS 22 H 0.03 0.66 -0.17 -0.55 8.50 8.47 1i2uA3 CYS 22 HA 0.20 0.00 0.24 -0.75 4.58 4.27 1i2uA3 CYS 22 HB2 0.09 0.18 -0.01 -0.04 2.97 3.19 1i2uA3 CYS 22 HB3 0.10 0.07 0.02 -0.04 2.97 3.13 1i2uA3 LYS 23 H 0.04 0.71 -0.23 -0.55 8.42 8.38 1i2uA3 LYS 23 HA 0.02 0.23 0.41 -0.75 4.32 4.23 1i2uA3 LYS 23 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 1i2uA3 LYS 23 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1i2uA3 LYS 23 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.36 1i2uA3 LYS 23 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1i2uA3 LYS 23 HD2 0.05 0.31 -0.05 -0.04 1.69 1.95 1i2uA3 LYS 23 HD3 0.04 -0.10 -0.10 -0.04 1.68 1.49 1i2uA3 LYS 23 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1i2uA3 LYS 23 HE3 0.04 0.28 0.04 -0.04 2.99 3.30 1i2uA3 ARG 24 H -0.02 0.50 -0.18 -0.55 8.46 8.21 1i2uA3 ARG 24 HA -0.04 -0.02 0.44 -0.75 4.34 3.96 1i2uA3 ARG 24 HB2 -0.03 0.07 0.21 -0.04 1.90 2.11 1i2uA3 ARG 24 HB3 -0.05 0.03 0.04 -0.04 1.80 1.79 1i2uA3 ARG 24 HG2 -0.04 -0.01 0.09 -0.04 1.67 1.67 1i2uA3 ARG 24 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 1i2uA3 ARG 24 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1i2uA3 ARG 24 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1i2uA3 ARG 25 H -0.11 0.37 -0.65 -0.55 8.46 7.51 1i2uA3 ARG 25 HA -0.25 0.06 0.59 -0.75 4.34 3.98 1i2uA3 ARG 25 HB2 -0.74 0.07 0.10 -0.04 1.90 1.29 1i2uA3 ARG 25 HB3 -0.88 -0.08 0.13 -0.04 1.80 0.93 1i2uA3 ARG 25 HG2 -0.11 0.02 -0.17 -0.04 1.67 1.37 1i2uA3 ARG 25 HG3 -0.02 -0.11 -0.31 -0.04 1.67 1.18 1i2uA3 ARG 25 HD2 0.11 -0.07 -0.09 -0.04 3.22 3.12 1i2uA3 ARG 25 HD3 -0.10 0.00 -0.02 -0.04 3.22 3.06 1i2uA3 GLY 26 H -0.14 0.57 -0.47 -0.55 8.43 7.85 1i2uA3 GLY 26 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 1i2uA3 GLY 26 HA3 -0.12 0.00 0.48 -0.51 4.01 3.86 1i2uA3 TYR 27 H -0.16 0.39 -0.29 -0.55 8.29 7.68 1i2uA3 TYR 27 HA 0.02 0.07 0.61 -0.75 4.56 4.50 1i2uA3 TYR 27 HB2 0.02 -0.04 -0.13 -0.04 3.06 2.86 1i2uA3 TYR 27 HB3 0.03 0.04 0.12 -0.04 2.98 3.13 1i2uA3 TYR 27 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.98 1i2uA3 TYR 27 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.69 1i2uA3 LYS 28 H 0.16 0.33 0.21 -0.55 8.42 8.56 1i2uA3 LYS 28 HA 0.06 0.11 0.43 -0.75 4.32 4.18 1i2uA3 LYS 28 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1i2uA3 LYS 28 HB3 0.06 0.00 0.07 -0.04 1.79 1.87 1i2uA3 LYS 28 HG2 0.07 0.08 0.00 -0.04 1.46 1.57 1i2uA3 LYS 28 HG3 0.05 -0.00 -0.14 -0.04 1.46 1.32 1i2uA3 LYS 28 HD2 0.05 -0.09 -0.12 -0.04 1.69 1.49 1i2uA3 LYS 28 HD3 0.02 -0.09 -0.46 -0.04 1.68 1.11 1i2uA3 LYS 28 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1i2uA3 LYS 28 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1i2uA3 GLY 29 H 0.12 0.15 -0.08 -0.55 8.43 8.07 1i2uA3 GLY 29 HA2 0.08 0.06 0.29 -0.51 4.01 3.94 1i2uA3 GLY 29 HA3 0.07 0.09 0.36 -0.51 4.01 4.02 1i2uA3 GLY 30 H 0.12 0.23 0.19 -0.55 8.43 8.43 1i2uA3 GLY 30 HA2 0.20 0.19 0.70 -0.51 4.01 4.60 1i2uA3 GLY 30 HA3 0.10 -0.01 0.28 -0.51 4.01 3.87 1i2uA3 HIS 31 H -0.10 0.91 0.36 -0.55 8.41 9.04 1i2uA3 HIS 31 HA 0.01 -0.10 0.54 -0.75 4.63 4.33 1i2uA3 HIS 31 HB2 0.04 -0.04 0.16 -0.04 3.26 3.39 1i2uA3 HIS 31 HB3 0.03 0.04 -0.01 -0.04 3.20 3.22 1i2uA3 HIS 31 HD2 0.06 0.16 0.00 -0.04 6.97 7.15 1i2uA3 HIS 31 HE1 0.05 0.02 -0.16 -0.04 7.75 7.62 1i2uA3 CYS 32 H 0.11 0.07 0.18 -0.55 8.50 8.32 1i2uA3 CYS 32 HA 0.01 0.18 0.72 -0.75 4.58 4.73 1i2uA3 CYS 32 HB2 0.05 0.00 0.10 -0.04 2.97 3.09 1i2uA3 CYS 32 HB3 0.09 0.03 0.07 -0.04 2.97 3.12 1i2uA3 GLY 33 H 0.19 0.18 0.27 -0.55 8.43 8.53 1i2uA3 GLY 33 HA2 0.12 0.06 0.35 -0.51 4.01 4.02 1i2uA3 GLY 33 HA3 0.12 0.12 0.47 -0.51 4.01 4.21 1i2uA3 SER 34 H 0.14 -0.05 0.18 -0.55 8.46 8.18 1i2uA3 SER 34 HA 0.14 0.33 0.88 -0.75 4.49 5.09 1i2uA3 SER 34 HB2 0.19 -0.36 0.23 -0.04 3.95 3.97 1i2uA3 SER 34 HB3 0.23 0.10 0.17 -0.04 3.93 4.39 1i2uA3 PHE 35 H 0.24 0.15 0.16 -0.55 8.34 8.34 1i2uA3 PHE 35 HA 0.05 0.17 0.79 -0.75 4.62 4.87 1i2uA3 PHE 35 HB2 0.04 0.05 0.06 -0.04 3.15 3.26 1i2uA3 PHE 35 HB3 0.05 0.02 0.07 -0.04 3.06 3.15 1i2uA3 PHE 35 HD2 0.03 0.02 -0.19 -0.04 7.28 7.10 1i2uA3 PHE 35 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1i2uA3 PHE 35 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1i2uA3 ALA 36 H -0.81 0.19 0.15 -0.55 8.40 7.38 1i2uA3 ALA 36 HA -0.20 0.04 0.30 -0.75 4.34 3.72 1i2uA3 ALA 36 HB3 0.06 0.04 0.01 -0.04 1.41 1.49 1i2uA3 ASN 37 H -0.01 0.01 -0.67 -0.55 8.53 7.33 1i2uA3 ASN 37 HA 0.09 -0.17 0.28 -0.75 4.76 4.19 1i2uA3 ASN 37 HB2 0.09 0.28 0.23 -0.04 2.88 3.43 1i2uA3 ASN 37 HB3 0.13 -0.04 0.14 -0.04 2.79 2.97 1i2uA3 ASN 37 HD21 0.09 -0.03 0.01 -0.04 7.03 7.07 1i2uA3 ASN 37 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 1i2uA3 VAL 38 H 0.12 -0.15 0.03 -0.55 8.24 7.70 1i2uA3 VAL 38 HA 0.11 0.23 0.77 -0.75 4.13 4.48 1i2uA3 VAL 38 HB 0.15 0.27 -0.17 -0.04 2.12 2.33 1i2uA3 VAL 38 HG13 0.17 -0.02 0.03 -0.04 0.97 1.10 1i2uA3 VAL 38 HG23 0.09 -0.00 -0.01 -0.04 0.95 0.99 1i2uA3 ASN 39 H 0.12 -0.08 0.18 -0.55 8.53 8.20 1i2uA3 ASN 39 HA -0.13 0.16 0.97 -0.75 4.76 5.01 1i2uA3 ASN 39 HB2 0.29 -0.09 -0.02 -0.04 2.88 3.01 1i2uA3 ASN 39 HB3 -0.18 0.11 -0.14 -0.04 2.79 2.54 1i2uA3 ASN 39 HD21 -0.82 0.07 -0.02 -0.04 7.03 6.22 1i2uA3 ASN 39 HD22 -0.17 0.01 -0.03 -0.04 7.74 7.51 1i2uA3 CYS 40 H -0.50 0.73 0.31 -0.55 8.50 8.50 1i2uA3 CYS 40 HA -0.19 0.10 0.84 -0.75 4.58 4.57 1i2uA3 CYS 40 HB2 -0.21 0.06 -0.40 -0.04 2.97 2.38 1i2uA3 CYS 40 HB3 -0.23 -0.05 -0.19 -0.04 2.97 2.47 1i2uA3 TRP 41 H -0.08 0.61 0.27 -0.55 7.97 8.22 1i2uA3 TRP 41 HA -0.10 0.27 1.04 -0.75 4.62 5.08 1i2uA3 TRP 41 HB2 -0.24 -0.01 0.02 -0.04 3.23 2.96 1i2uA3 TRP 41 HB3 -0.12 0.12 -0.02 -0.04 3.23 3.18 1i2uA3 TRP 41 HD1 -0.13 0.00 -0.19 -0.04 7.22 6.86 1i2uA3 TRP 41 HE1 -0.03 -0.11 -0.27 -0.04 10.20 9.75 1i2uA3 TRP 41 HE3 -0.07 0.22 -0.43 -0.04 7.59 7.26 1i2uA3 TRP 41 HZ2 -0.01 -0.06 -0.09 -0.04 7.44 7.24 1i2uA3 TRP 41 HZ3 -0.04 0.03 -0.14 -0.04 7.13 6.94 1i2uA3 TRP 41 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.06 1i2uA3 CYS 42 H 0.08 0.88 0.34 -0.55 8.50 9.25 1i2uA3 CYS 42 HA 0.04 0.08 1.08 -0.75 4.58 5.03 1i2uA3 CYS 42 HB2 -0.21 -0.02 -0.09 -0.04 2.97 2.62 1i2uA3 CYS 42 HB3 -0.42 0.08 -0.01 -0.04 2.97 2.57 1i2uA3 GLU 43 H -0.01 0.52 0.38 -0.55 8.60 8.95 1i2uA3 GLU 43 HA -0.04 0.19 1.01 -0.75 4.29 4.69 1i2uA3 GLU 43 HB2 0.07 0.12 0.04 -0.04 2.09 2.29 1i2uA3 GLU 43 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1i2uA3 GLU 43 HG2 0.06 0.07 -0.13 -0.04 2.34 2.30 1i2uA3 GLU 43 HG3 0.07 -0.03 -0.07 -0.04 2.34 2.27 1i2uA3 THR 44 H -0.03 0.31 0.09 -0.55 8.28 8.11 1i2uA3 THR 44 HA 0.06 0.17 0.69 -0.75 4.39 4.56 1i2uA3 THR 44 HB 0.04 0.05 0.05 -0.04 4.32 4.43 1i2uA3 THR 44 HG23 -0.15 -0.00 -0.28 -0.04 1.22 0.75