============================================================================= 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 23.832 0.012 -9.830 -99.200 -91.000 TRP6 9 1.020 25.885 -1.076 -9.503 -99.200 -91.000 TYR 14 0.840 18.532 1.122 -8.950 -99.200 -91.000 TYR 27 0.840 1.961 -4.554 -8.529 -99.200 -91.000 HIS 31 0.900 5.872 6.628 -7.535 -99.200 -91.000 PHE 35 1.000 18.698 11.189 3.103 -99.200 -91.000 TRP 41 1.040 8.376 3.525 -1.453 -99.200 -91.000 TRP6 41 1.020 7.951 2.008 0.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA5 ASP 1 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1i2uA5 ASP 1 HB2 0.02 -0.03 0.00 -0.04 2.71 2.67 1i2uA5 ASP 1 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.64 1i2uA5 LYS 2 H 0.06 0.42 0.19 -0.55 8.42 8.54 1i2uA5 LYS 2 HA 0.12 0.21 0.95 -0.75 4.32 4.84 1i2uA5 LYS 2 HB2 -0.08 0.07 -0.14 -0.04 1.87 1.68 1i2uA5 LYS 2 HB3 -0.08 -0.08 -0.06 -0.04 1.79 1.54 1i2uA5 LYS 2 HG2 0.05 0.05 -0.25 -0.04 1.46 1.27 1i2uA5 LYS 2 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 1i2uA5 LYS 2 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.51 1i2uA5 LYS 2 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.54 1i2uA5 LYS 2 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1i2uA5 LYS 2 HE3 0.05 0.03 -0.04 -0.04 2.99 3.00 1i2uA5 LEU 3 H 0.10 0.20 0.14 -0.55 8.37 8.25 1i2uA5 LEU 3 HA -0.17 0.17 0.84 -0.75 4.35 4.44 1i2uA5 LEU 3 HB2 -0.41 -0.01 0.03 -0.04 1.64 1.22 1i2uA5 LEU 3 HB3 -0.14 0.01 0.15 -0.04 1.64 1.63 1i2uA5 LEU 3 HG -0.34 -0.10 -0.07 -0.04 1.64 1.09 1i2uA5 LEU 3 HD13 -1.32 -0.00 -0.16 -0.04 0.93 -0.59 1i2uA5 LEU 3 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.48 1i2uA5 ILE 4 H -0.11 0.41 0.26 -0.55 8.25 8.27 1i2uA5 ILE 4 HA -0.01 0.17 0.71 -0.75 4.18 4.29 1i2uA5 ILE 4 HB -0.02 0.00 0.04 -0.04 1.89 1.87 1i2uA5 ILE 4 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.30 1i2uA5 ILE 4 HG13 -0.09 0.06 -0.07 -0.04 1.21 1.06 1i2uA5 ILE 4 HG23 0.17 0.02 -0.21 -0.04 0.93 0.87 1i2uA5 ILE 4 HD13 -0.07 -0.02 -0.19 -0.04 0.88 0.55 1i2uA5 GLY 5 H -0.20 0.21 0.12 -0.55 8.43 8.02 1i2uA5 GLY 5 HA2 -0.12 0.09 0.36 -0.51 4.01 3.84 1i2uA5 GLY 5 HA3 -0.14 0.08 0.40 -0.51 4.01 3.84 1i2uA5 SER 6 H -0.11 0.91 0.23 -0.55 8.46 8.95 1i2uA5 SER 6 HA -0.16 0.14 0.86 -0.75 4.49 4.57 1i2uA5 SER 6 HB2 -0.07 0.06 -0.04 -0.04 3.95 3.86 1i2uA5 SER 6 HB3 -0.01 -0.09 -0.22 -0.04 3.93 3.57 1i2uA5 CYS 7 H 0.03 0.54 -0.18 -0.55 8.50 8.35 1i2uA5 CYS 7 HA 0.28 0.13 0.66 -0.75 4.58 4.89 1i2uA5 CYS 7 HB2 0.09 -0.05 -1.06 -0.04 2.97 1.91 1i2uA5 CYS 7 HB3 0.18 0.07 -0.10 -0.04 2.97 3.08 1i2uA5 VAL 8 H 0.20 0.03 -0.23 -0.55 8.24 7.69 1i2uA5 VAL 8 HA 0.07 0.32 0.95 -0.75 4.13 4.71 1i2uA5 VAL 8 HB 0.03 -0.12 0.17 -0.04 2.12 2.16 1i2uA5 VAL 8 HG13 0.04 0.03 -0.06 -0.04 0.97 0.93 1i2uA5 VAL 8 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 1i2uA5 TRP 9 H -0.08 0.27 0.01 -0.55 7.97 7.62 1i2uA5 TRP 9 HA -0.40 -0.05 0.37 -0.75 4.62 3.78 1i2uA5 TRP 9 HB2 -0.47 0.02 0.11 -0.04 3.23 2.85 1i2uA5 TRP 9 HB3 -0.19 0.04 0.09 -0.04 3.23 3.13 1i2uA5 TRP 9 HD1 -0.47 -0.01 -0.03 -0.04 7.22 6.67 1i2uA5 TRP 9 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.10 1i2uA5 TRP 9 HE3 -0.08 -0.00 -0.41 -0.04 7.59 7.05 1i2uA5 TRP 9 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1i2uA5 TRP 9 HZ3 -0.04 0.01 -0.06 -0.04 7.13 7.00 1i2uA5 TRP 9 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1i2uA5 GLY 10 H -1.01 0.13 0.20 -0.55 8.43 7.19 1i2uA5 GLY 10 HA2 -0.73 -0.01 0.37 -0.51 4.01 3.12 1i2uA5 GLY 10 HA3 -0.13 0.19 0.81 -0.51 4.01 4.38 1i2uA5 ALA 11 H -0.17 0.58 0.01 -0.55 8.40 8.27 1i2uA5 ALA 11 HA -0.10 0.13 0.52 -0.75 4.34 4.13 1i2uA5 ALA 11 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.38 1i2uA5 VAL 12 H -0.08 0.18 0.11 -0.55 8.24 7.90 1i2uA5 VAL 12 HA -0.12 0.15 0.55 -0.75 4.13 3.96 1i2uA5 VAL 12 HB -0.08 0.04 0.12 -0.04 2.12 2.16 1i2uA5 VAL 12 HG13 -0.05 0.00 0.09 -0.04 0.97 0.97 1i2uA5 VAL 12 HG23 -0.06 0.01 0.11 -0.04 0.95 0.97 1i2uA5 ASN 13 H -0.07 0.31 -0.68 -0.55 8.53 7.54 1i2uA5 ASN 13 HA -0.06 0.20 0.45 -0.75 4.76 4.60 1i2uA5 ASN 13 HB2 -0.05 -0.02 -0.47 -0.04 2.88 2.30 1i2uA5 ASN 13 HB3 -0.06 -0.15 -0.04 -0.04 2.79 2.50 1i2uA5 ASN 13 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 1i2uA5 ASN 13 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.67 1i2uA5 TYR 14 H -0.01 0.18 0.07 -0.55 8.29 7.98 1i2uA5 TYR 14 HA -0.07 0.16 0.32 -0.75 4.56 4.22 1i2uA5 TYR 14 HB2 -0.15 0.02 -0.20 -0.04 3.06 2.70 1i2uA5 TYR 14 HB3 -0.18 0.02 -0.01 -0.04 2.98 2.78 1i2uA5 TYR 14 HD2 0.03 -0.13 -0.37 -0.04 7.15 6.64 1i2uA5 TYR 14 HE2 0.11 0.05 -0.13 -0.04 6.85 6.83 1i2uA5 THR 15 H -0.71 0.37 0.12 -0.55 8.28 7.52 1i2uA5 THR 15 HA -0.20 0.19 0.74 -0.75 4.39 4.37 1i2uA5 THR 15 HB -0.19 -0.11 -0.24 -0.04 4.32 3.74 1i2uA5 THR 15 HG23 -0.16 0.05 -0.16 -0.04 1.22 0.90 1i2uA5 SER 16 H -0.08 0.30 0.00 -0.55 8.46 8.13 1i2uA5 SER 16 HA 0.11 0.07 0.31 -0.75 4.49 4.22 1i2uA5 SER 16 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 1i2uA5 SER 16 HB3 0.04 0.03 -0.08 -0.04 3.93 3.87 1i2uA5 ASP 17 H -0.08 0.05 -0.63 -0.55 8.40 7.19 1i2uA5 ASP 17 HA -0.02 0.20 0.68 -0.75 4.63 4.73 1i2uA5 ASP 17 HB2 -0.00 0.13 -0.16 -0.04 2.71 2.63 1i2uA5 ASP 17 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.70 1i2uA5 CYS 18 H -0.08 0.34 -0.08 -0.55 8.50 8.13 1i2uA5 CYS 18 HA -0.09 0.08 0.24 -0.75 4.58 4.05 1i2uA5 CYS 18 HB2 -0.09 0.08 0.04 -0.04 2.97 2.96 1i2uA5 CYS 18 HB3 0.00 -0.04 0.04 -0.04 2.97 2.94 1i2uA5 ASN 19 H 0.02 0.11 -0.17 -0.55 8.53 7.95 1i2uA5 ASN 19 HA 0.04 -0.04 0.50 -0.75 4.76 4.51 1i2uA5 ASN 19 HB2 0.09 0.32 0.25 -0.04 2.88 3.50 1i2uA5 ASN 19 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 1i2uA5 ASN 19 HD21 0.05 0.09 0.05 -0.04 7.03 7.18 1i2uA5 ASN 19 HD22 0.06 0.02 0.05 -0.04 7.74 7.82 1i2uA5 GLY 20 H -0.00 -0.01 -0.32 -0.55 8.43 7.56 1i2uA5 GLY 20 HA2 -0.01 0.07 0.35 -0.51 4.01 3.92 1i2uA5 GLY 20 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 1i2uA5 GLU 21 H -0.04 0.67 -0.15 -0.55 8.60 8.53 1i2uA5 GLU 21 HA -0.06 0.04 0.37 -0.75 4.29 3.88 1i2uA5 GLU 21 HB2 -0.06 -0.06 0.01 -0.04 2.09 1.94 1i2uA5 GLU 21 HB3 -0.07 0.08 0.01 -0.04 1.99 1.97 1i2uA5 GLU 21 HG2 -0.08 0.01 -0.07 -0.04 2.34 2.16 1i2uA5 GLU 21 HG3 -0.09 0.03 -0.13 -0.04 2.34 2.11 1i2uA5 CYS 22 H -0.04 0.46 -0.24 -0.55 8.50 8.14 1i2uA5 CYS 22 HA -0.12 0.02 0.27 -0.75 4.58 3.99 1i2uA5 CYS 22 HB2 0.03 0.22 0.12 -0.04 2.97 3.29 1i2uA5 CYS 22 HB3 0.05 0.05 0.08 -0.04 2.97 3.10 1i2uA5 LYS 23 H -0.02 0.73 -0.18 -0.55 8.42 8.40 1i2uA5 LYS 23 HA 0.00 0.14 0.41 -0.75 4.32 4.13 1i2uA5 LYS 23 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1i2uA5 LYS 23 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1i2uA5 LYS 23 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.36 1i2uA5 LYS 23 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1i2uA5 LYS 23 HD2 0.03 0.17 -0.03 -0.04 1.69 1.82 1i2uA5 LYS 23 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.57 1i2uA5 LYS 23 HE2 0.03 0.09 0.01 -0.04 2.99 3.07 1i2uA5 LYS 23 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 1i2uA5 ARG 24 H -0.07 0.50 -0.16 -0.55 8.46 8.17 1i2uA5 ARG 24 HA -0.06 -0.01 0.44 -0.75 4.34 3.96 1i2uA5 ARG 24 HB2 -0.06 0.02 0.17 -0.04 1.90 1.99 1i2uA5 ARG 24 HB3 -0.10 0.05 0.03 -0.04 1.80 1.74 1i2uA5 ARG 24 HG2 -0.05 0.01 0.14 -0.04 1.67 1.72 1i2uA5 ARG 24 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.61 1i2uA5 ARG 24 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 1i2uA5 ARG 24 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1i2uA5 ARG 25 H -0.23 0.35 -0.64 -0.55 8.46 7.38 1i2uA5 ARG 25 HA -0.29 0.09 0.65 -0.75 4.34 4.03 1i2uA5 ARG 25 HB2 -1.57 0.01 0.08 -0.04 1.90 0.39 1i2uA5 ARG 25 HB3 -1.36 -0.06 0.11 -0.04 1.80 0.45 1i2uA5 ARG 25 HG2 -0.28 -0.02 -0.16 -0.04 1.67 1.17 1i2uA5 ARG 25 HG3 -0.37 0.02 -0.20 -0.04 1.67 1.09 1i2uA5 ARG 25 HD2 -0.24 -0.07 -0.10 -0.04 3.22 2.76 1i2uA5 ARG 25 HD3 -0.27 0.00 -0.05 -0.04 3.22 2.87 1i2uA5 GLY 26 H -0.11 0.56 -0.50 -0.55 8.43 7.84 1i2uA5 GLY 26 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1i2uA5 GLY 26 HA3 0.04 -0.03 0.40 -0.51 4.01 3.91 1i2uA5 TYR 27 H -0.02 0.38 -0.36 -0.55 8.29 7.74 1i2uA5 TYR 27 HA 0.01 0.10 0.61 -0.75 4.56 4.53 1i2uA5 TYR 27 HB2 0.01 -0.04 -0.09 -0.04 3.06 2.89 1i2uA5 TYR 27 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.87 1i2uA5 TYR 27 HD2 0.00 -0.02 -0.28 -0.04 7.15 6.81 1i2uA5 TYR 27 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.72 1i2uA5 LYS 28 H 0.10 0.52 0.33 -0.55 8.42 8.82 1i2uA5 LYS 28 HA 0.06 0.04 0.39 -0.75 4.32 4.06 1i2uA5 LYS 28 HB2 0.06 -0.01 0.16 -0.04 1.87 2.04 1i2uA5 LYS 28 HB3 0.05 -0.05 0.06 -0.04 1.79 1.82 1i2uA5 LYS 28 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1i2uA5 LYS 28 HG3 0.03 0.01 0.15 -0.04 1.46 1.61 1i2uA5 LYS 28 HD2 -0.00 -0.08 -0.12 -0.04 1.69 1.45 1i2uA5 LYS 28 HD3 0.00 -0.13 -0.47 -0.04 1.68 1.04 1i2uA5 LYS 28 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1i2uA5 LYS 28 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1i2uA5 GLY 29 H 0.13 0.08 -0.15 -0.55 8.43 7.95 1i2uA5 GLY 29 HA2 0.09 0.04 0.22 -0.51 4.01 3.85 1i2uA5 GLY 29 HA3 0.11 0.14 0.53 -0.51 4.01 4.28 1i2uA5 GLY 30 H 0.12 0.18 0.22 -0.55 8.43 8.39 1i2uA5 GLY 30 HA2 -0.14 0.17 0.79 -0.51 4.01 4.31 1i2uA5 GLY 30 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 1i2uA5 HIS 31 H -0.37 0.95 0.34 -0.55 8.41 8.78 1i2uA5 HIS 31 HA 0.04 -0.13 0.45 -0.75 4.63 4.23 1i2uA5 HIS 31 HB2 0.07 0.07 0.10 -0.04 3.26 3.46 1i2uA5 HIS 31 HB3 0.05 0.06 0.12 -0.04 3.20 3.39 1i2uA5 HIS 31 HD2 0.11 0.19 -0.21 -0.04 6.97 7.01 1i2uA5 HIS 31 HE1 0.05 0.04 -0.25 -0.04 7.75 7.54 1i2uA5 CYS 32 H 0.16 0.08 0.18 -0.55 8.50 8.37 1i2uA5 CYS 32 HA 0.12 0.30 0.83 -0.75 4.58 5.08 1i2uA5 CYS 32 HB2 0.06 -0.00 0.05 -0.04 2.97 3.03 1i2uA5 CYS 32 HB3 0.11 0.04 0.04 -0.04 2.97 3.11 1i2uA5 GLY 33 H 0.30 0.08 0.18 -0.55 8.43 8.45 1i2uA5 GLY 33 HA2 0.17 0.06 0.38 -0.51 4.01 4.11 1i2uA5 GLY 33 HA3 0.24 0.12 0.45 -0.51 4.01 4.32 1i2uA5 SER 34 H 0.17 0.02 0.15 -0.55 8.46 8.26 1i2uA5 SER 34 HA 0.18 0.29 0.73 -0.75 4.49 4.93 1i2uA5 SER 34 HB2 0.23 -0.32 0.15 -0.04 3.95 3.96 1i2uA5 SER 34 HB3 0.26 0.05 0.19 -0.04 3.93 4.39 1i2uA5 PHE 35 H 0.26 0.17 0.15 -0.55 8.34 8.36 1i2uA5 PHE 35 HA 0.06 0.16 0.79 -0.75 4.62 4.87 1i2uA5 PHE 35 HB2 0.05 0.04 0.07 -0.04 3.15 3.27 1i2uA5 PHE 35 HB3 0.05 0.02 0.06 -0.04 3.06 3.15 1i2uA5 PHE 35 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 1i2uA5 PHE 35 HE2 0.03 0.03 -0.01 -0.04 7.38 7.38 1i2uA5 PHE 35 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 1i2uA5 ALA 36 H -0.81 0.19 0.15 -0.55 8.40 7.37 1i2uA5 ALA 36 HA -0.18 0.04 0.31 -0.75 4.34 3.74 1i2uA5 ALA 36 HB3 0.10 0.04 0.00 -0.04 1.41 1.52 1i2uA5 ASN 37 H 0.00 -0.00 -0.74 -0.55 8.53 7.24 1i2uA5 ASN 37 HA 0.09 -0.20 0.26 -0.75 4.76 4.16 1i2uA5 ASN 37 HB2 0.09 0.30 0.18 -0.04 2.88 3.40 1i2uA5 ASN 37 HB3 0.12 -0.07 0.09 -0.04 2.79 2.89 1i2uA5 ASN 37 HD21 0.02 0.13 -0.25 -0.04 7.03 6.88 1i2uA5 ASN 37 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 1i2uA5 VAL 38 H 0.11 -0.14 0.04 -0.55 8.24 7.70 1i2uA5 VAL 38 HA 0.08 0.20 0.75 -0.75 4.13 4.40 1i2uA5 VAL 38 HB 0.07 -0.01 0.00 -0.04 2.12 2.14 1i2uA5 VAL 38 HG13 0.12 0.06 -0.25 -0.04 0.97 0.85 1i2uA5 VAL 38 HG23 0.16 0.02 0.02 -0.04 0.95 1.10 1i2uA5 ASN 39 H 0.05 -0.07 0.12 -0.55 8.53 8.08 1i2uA5 ASN 39 HA -0.32 0.24 0.96 -0.75 4.76 4.89 1i2uA5 ASN 39 HB2 -0.15 -0.05 0.04 -0.04 2.88 2.67 1i2uA5 ASN 39 HB3 -1.31 0.13 -0.07 -0.04 2.79 1.49 1i2uA5 ASN 39 HD21 0.02 0.02 -0.13 -0.04 7.03 6.90 1i2uA5 ASN 39 HD22 -0.20 0.10 -0.08 -0.04 7.74 7.51 1i2uA5 CYS 40 H -0.39 0.67 0.08 -0.55 8.50 8.31 1i2uA5 CYS 40 HA -0.16 0.04 0.45 -0.75 4.58 4.16 1i2uA5 CYS 40 HB2 -0.18 -0.01 -0.17 -0.04 2.97 2.56 1i2uA5 CYS 40 HB3 -0.22 0.03 -0.14 -0.04 2.97 2.60 1i2uA5 TRP 41 H -0.02 0.53 0.26 -0.55 7.97 8.19 1i2uA5 TRP 41 HA -0.06 0.11 0.67 -0.75 4.62 4.58 1i2uA5 TRP 41 HB2 -0.19 0.04 0.02 -0.04 3.23 3.06 1i2uA5 TRP 41 HB3 -0.09 0.06 -0.01 -0.04 3.23 3.15 1i2uA5 TRP 41 HD1 -0.01 -0.01 -0.05 -0.04 7.22 7.11 1i2uA5 TRP 41 HE1 0.02 -0.11 -0.13 -0.04 10.20 9.95 1i2uA5 TRP 41 HE3 -0.03 0.04 -0.30 -0.04 7.59 7.26 1i2uA5 TRP 41 HZ2 0.02 -0.04 -0.06 -0.04 7.44 7.31 1i2uA5 TRP 41 HZ3 -0.01 0.04 -0.10 -0.04 7.13 7.01 1i2uA5 TRP 41 HH2 0.00 0.01 -0.05 -0.04 7.19 7.11 1i2uA5 CYS 42 H 0.20 0.58 0.37 -0.55 8.50 9.10 1i2uA5 CYS 42 HA 0.02 0.10 1.02 -0.75 4.58 4.96 1i2uA5 CYS 42 HB2 0.14 0.19 0.06 -0.04 2.97 3.32 1i2uA5 CYS 42 HB3 0.17 -0.02 -0.10 -0.04 2.97 2.98 1i2uA5 GLU 43 H 0.08 0.48 0.26 -0.55 8.60 8.88 1i2uA5 GLU 43 HA 0.00 0.18 0.97 -0.75 4.29 4.69 1i2uA5 GLU 43 HB2 0.08 0.00 0.22 -0.04 2.09 2.35 1i2uA5 GLU 43 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 1i2uA5 GLU 43 HG2 0.06 0.07 -0.15 -0.04 2.34 2.28 1i2uA5 GLU 43 HG3 0.11 0.03 -0.24 -0.04 2.34 2.21 1i2uA5 THR 44 H -0.09 0.34 0.04 -0.55 8.28 8.02 1i2uA5 THR 44 HA -0.15 0.18 0.74 -0.75 4.39 4.41 1i2uA5 THR 44 HB -0.31 0.06 0.02 -0.04 4.32 4.05 1i2uA5 THR 44 HG23 -1.03 -0.01 -0.24 -0.04 1.22 -0.10