============================================================================= 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 22.117 2.402 -9.739 -99.200 -91.000 TRP6 9 1.020 23.398 1.027 -11.138 -99.200 -91.000 TYR 14 0.840 17.961 1.103 -8.781 -99.200 -91.000 TYR 27 0.840 1.520 -4.572 -8.105 -99.200 -91.000 HIS 31 0.900 6.157 6.433 -6.461 -99.200 -91.000 PHE 35 1.000 17.945 11.152 3.079 -99.200 -91.000 TRP 41 1.040 8.655 2.712 -1.110 -99.200 -91.000 TRP6 41 1.020 7.943 1.214 0.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA12 ASP 1 HA 0.04 0.18 0.34 -0.75 4.63 4.44 1i2uA12 ASP 1 HB2 0.20 -0.12 -0.09 -0.04 2.71 2.66 1i2uA12 ASP 1 HB3 0.26 -0.02 0.03 -0.04 2.70 2.92 1i2uA12 LYS 2 H 0.05 0.39 0.02 -0.55 8.42 8.33 1i2uA12 LYS 2 HA 0.06 0.19 0.84 -0.75 4.32 4.66 1i2uA12 LYS 2 HB2 -0.22 0.05 -0.14 -0.04 1.87 1.53 1i2uA12 LYS 2 HB3 -0.11 -0.14 -0.02 -0.04 1.79 1.48 1i2uA12 LYS 2 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 1i2uA12 LYS 2 HG3 0.05 0.07 -0.14 -0.04 1.46 1.40 1i2uA12 LYS 2 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1i2uA12 LYS 2 HD3 -0.11 0.04 -0.07 -0.04 1.68 1.50 1i2uA12 LYS 2 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1i2uA12 LYS 2 HE3 0.10 0.00 -0.02 -0.04 2.99 3.03 1i2uA12 LEU 3 H 0.02 0.21 0.13 -0.55 8.37 8.19 1i2uA12 LEU 3 HA -0.53 0.14 0.74 -0.75 4.35 3.95 1i2uA12 LEU 3 HB2 -0.70 0.02 0.09 -0.04 1.64 1.00 1i2uA12 LEU 3 HB3 -0.19 0.01 0.20 -0.04 1.64 1.62 1i2uA12 LEU 3 HG -0.36 -0.03 -0.20 -0.04 1.64 1.00 1i2uA12 LEU 3 HD13 -1.18 0.06 0.08 -0.04 0.93 -0.15 1i2uA12 LEU 3 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 1i2uA12 ILE 4 H -0.27 0.35 0.32 -0.55 8.25 8.10 1i2uA12 ILE 4 HA -0.09 0.21 0.82 -0.75 4.18 4.36 1i2uA12 ILE 4 HB -0.06 0.00 0.06 -0.04 1.89 1.85 1i2uA12 ILE 4 HG12 -0.04 -0.05 -0.13 -0.04 1.49 1.23 1i2uA12 ILE 4 HG13 -0.15 0.06 -0.08 -0.04 1.21 0.99 1i2uA12 ILE 4 HG23 0.12 0.04 -0.27 -0.04 0.93 0.78 1i2uA12 ILE 4 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.52 1i2uA12 GLY 5 H -0.31 0.21 0.21 -0.55 8.43 8.00 1i2uA12 GLY 5 HA2 -0.17 0.07 0.38 -0.51 4.01 3.78 1i2uA12 GLY 5 HA3 -0.20 0.09 0.46 -0.51 4.01 3.84 1i2uA12 SER 6 H -0.16 0.76 0.20 -0.55 8.46 8.71 1i2uA12 SER 6 HA -0.16 0.09 0.90 -0.75 4.49 4.57 1i2uA12 SER 6 HB2 -0.06 0.05 -0.00 -0.04 3.95 3.89 1i2uA12 SER 6 HB3 -0.01 -0.10 -0.10 -0.04 3.93 3.68 1i2uA12 CYS 7 H 0.05 0.63 0.09 -0.55 8.50 8.73 1i2uA12 CYS 7 HA 0.04 0.08 0.38 -0.75 4.58 4.32 1i2uA12 CYS 7 HB2 0.01 0.01 -0.83 -0.04 2.97 2.11 1i2uA12 CYS 7 HB3 0.13 -0.14 -0.79 -0.04 2.97 2.12 1i2uA12 VAL 8 H 0.21 -0.00 -0.02 -0.55 8.24 7.88 1i2uA12 VAL 8 HA 0.14 0.36 0.95 -0.75 4.13 4.83 1i2uA12 VAL 8 HB 0.07 -0.14 0.22 -0.04 2.12 2.23 1i2uA12 VAL 8 HG13 0.07 0.02 -0.08 -0.04 0.97 0.94 1i2uA12 VAL 8 HG23 0.10 0.08 0.06 -0.04 0.95 1.15 1i2uA12 TRP 9 H 0.14 0.29 0.01 -0.55 7.97 7.87 1i2uA12 TRP 9 HA -0.35 -0.04 0.35 -0.75 4.62 3.82 1i2uA12 TRP 9 HB2 -0.17 0.04 0.17 -0.04 3.23 3.23 1i2uA12 TRP 9 HB3 -0.15 0.04 0.11 -0.04 3.23 3.19 1i2uA12 TRP 9 HD1 -0.48 0.03 -0.02 -0.04 7.22 6.71 1i2uA12 TRP 9 HE1 -0.31 0.02 -0.04 -0.04 10.20 9.82 1i2uA12 TRP 9 HE3 -0.12 0.03 -0.10 -0.04 7.59 7.35 1i2uA12 TRP 9 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 1i2uA12 TRP 9 HZ3 -0.07 0.01 -0.04 -0.04 7.13 6.99 1i2uA12 TRP 9 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 1i2uA12 GLY 10 H -0.15 0.08 0.36 -0.55 8.43 8.17 1i2uA12 GLY 10 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 1i2uA12 GLY 10 HA3 0.06 0.14 0.62 -0.51 4.01 4.32 1i2uA12 ALA 11 H -0.02 0.51 0.30 -0.55 8.40 8.65 1i2uA12 ALA 11 HA -0.01 0.18 0.66 -0.75 4.34 4.42 1i2uA12 ALA 11 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1i2uA12 VAL 12 H -0.02 0.19 0.12 -0.55 8.24 7.98 1i2uA12 VAL 12 HA -0.05 0.15 0.53 -0.75 4.13 4.01 1i2uA12 VAL 12 HB -0.02 0.04 0.12 -0.04 2.12 2.21 1i2uA12 VAL 12 HG13 -0.02 0.00 0.08 -0.04 0.97 0.99 1i2uA12 VAL 12 HG23 -0.03 0.01 0.11 -0.04 0.95 1.00 1i2uA12 ASN 13 H -0.04 0.26 -0.71 -0.55 8.53 7.49 1i2uA12 ASN 13 HA -0.07 0.20 0.44 -0.75 4.76 4.58 1i2uA12 ASN 13 HB2 -0.05 -0.08 -0.22 -0.04 2.88 2.48 1i2uA12 ASN 13 HB3 -0.09 -0.15 0.13 -0.04 2.79 2.65 1i2uA12 ASN 13 HD21 -0.05 -0.09 -0.11 -0.04 7.03 6.75 1i2uA12 ASN 13 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.67 1i2uA12 TYR 14 H -0.03 0.19 0.08 -0.55 8.29 7.98 1i2uA12 TYR 14 HA -0.15 0.04 0.33 -0.75 4.56 4.03 1i2uA12 TYR 14 HB2 -0.27 -0.03 -0.10 -0.04 3.06 2.62 1i2uA12 TYR 14 HB3 -0.41 0.05 -0.04 -0.04 2.98 2.54 1i2uA12 TYR 14 HD2 -0.25 -0.16 -0.53 -0.04 7.15 6.16 1i2uA12 TYR 14 HE2 0.03 0.06 -0.22 -0.04 6.85 6.67 1i2uA12 THR 15 H -0.97 0.26 0.02 -0.55 8.28 7.04 1i2uA12 THR 15 HA -0.19 0.18 0.73 -0.75 4.39 4.36 1i2uA12 THR 15 HB -0.20 -0.09 -0.34 -0.04 4.32 3.64 1i2uA12 THR 15 HG23 -0.19 0.03 -0.17 -0.04 1.22 0.85 1i2uA12 SER 16 H -0.05 0.25 0.03 -0.55 8.46 8.15 1i2uA12 SER 16 HA 0.26 0.08 0.32 -0.75 4.49 4.40 1i2uA12 SER 16 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 1i2uA12 SER 16 HB3 0.03 -0.02 0.01 -0.04 3.93 3.92 1i2uA12 ASP 17 H -0.04 0.09 -0.41 -0.55 8.40 7.50 1i2uA12 ASP 17 HA 0.02 0.22 0.77 -0.75 4.63 4.87 1i2uA12 ASP 17 HB2 0.02 0.13 -0.15 -0.04 2.71 2.67 1i2uA12 ASP 17 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.71 1i2uA12 CYS 18 H -0.05 0.32 -0.10 -0.55 8.50 8.12 1i2uA12 CYS 18 HA -0.12 0.11 0.23 -0.75 4.58 4.05 1i2uA12 CYS 18 HB2 -0.07 0.10 0.02 -0.04 2.97 2.98 1i2uA12 CYS 18 HB3 -0.01 -0.04 -0.04 -0.04 2.97 2.84 1i2uA12 ASN 19 H 0.01 0.15 -0.17 -0.55 8.53 7.97 1i2uA12 ASN 19 HA 0.02 -0.04 0.43 -0.75 4.76 4.42 1i2uA12 ASN 19 HB2 0.06 0.27 0.13 -0.04 2.88 3.30 1i2uA12 ASN 19 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 1i2uA12 ASN 19 HD21 0.03 -0.14 0.19 -0.04 7.03 7.08 1i2uA12 ASN 19 HD22 0.04 0.27 0.13 -0.04 7.74 8.14 1i2uA12 GLY 20 H 0.00 -0.02 -0.36 -0.55 8.43 7.51 1i2uA12 GLY 20 HA2 0.00 0.09 0.33 -0.51 4.01 3.93 1i2uA12 GLY 20 HA3 -0.00 0.03 0.24 -0.51 4.01 3.77 1i2uA12 GLU 21 H -0.03 0.70 -0.18 -0.55 8.60 8.53 1i2uA12 GLU 21 HA -0.05 0.04 0.37 -0.75 4.29 3.90 1i2uA12 GLU 21 HB2 -0.07 -0.09 0.03 -0.04 2.09 1.93 1i2uA12 GLU 21 HB3 -0.07 0.07 0.06 -0.04 1.99 2.01 1i2uA12 GLU 21 HG2 -0.09 0.03 -0.08 -0.04 2.34 2.15 1i2uA12 GLU 21 HG3 -0.09 0.03 -0.27 -0.04 2.34 1.97 1i2uA12 CYS 22 H -0.03 0.48 -0.20 -0.55 8.50 8.21 1i2uA12 CYS 22 HA -0.00 0.02 0.24 -0.75 4.58 4.08 1i2uA12 CYS 22 HB2 0.01 0.21 0.08 -0.04 2.97 3.24 1i2uA12 CYS 22 HB3 0.04 0.07 0.06 -0.04 2.97 3.10 1i2uA12 LYS 23 H 0.00 0.71 -0.23 -0.55 8.42 8.35 1i2uA12 LYS 23 HA 0.02 0.22 0.38 -0.75 4.32 4.18 1i2uA12 LYS 23 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1i2uA12 LYS 23 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 1i2uA12 LYS 23 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 1i2uA12 LYS 23 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.35 1i2uA12 LYS 23 HD2 0.03 0.20 0.08 -0.04 1.69 1.95 1i2uA12 LYS 23 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 1i2uA12 LYS 23 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1i2uA12 LYS 23 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1i2uA12 ARG 24 H -0.04 0.50 -0.16 -0.55 8.46 8.21 1i2uA12 ARG 24 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1i2uA12 ARG 24 HB2 -0.04 0.13 0.25 -0.04 1.90 2.20 1i2uA12 ARG 24 HB3 -0.07 0.04 0.05 -0.04 1.80 1.78 1i2uA12 ARG 24 HG2 -0.05 -0.01 0.08 -0.04 1.67 1.65 1i2uA12 ARG 24 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.62 1i2uA12 ARG 24 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1i2uA12 ARG 24 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1i2uA12 ARG 25 H -0.13 0.38 -0.66 -0.55 8.46 7.50 1i2uA12 ARG 25 HA -0.23 0.08 0.63 -0.75 4.34 4.07 1i2uA12 ARG 25 HB2 -0.80 -0.04 0.05 -0.04 1.90 1.08 1i2uA12 ARG 25 HB3 -0.63 -0.06 0.12 -0.04 1.80 1.19 1i2uA12 ARG 25 HG2 -0.17 0.00 -0.17 -0.04 1.67 1.29 1i2uA12 ARG 25 HG3 -0.17 -0.08 -0.25 -0.04 1.67 1.13 1i2uA12 ARG 25 HD2 -0.11 -0.09 -0.17 -0.04 3.22 2.81 1i2uA12 ARG 25 HD3 -0.24 -0.01 -0.05 -0.04 3.22 2.88 1i2uA12 GLY 26 H -0.10 0.57 -0.49 -0.55 8.43 7.87 1i2uA12 GLY 26 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1i2uA12 GLY 26 HA3 -0.04 -0.00 0.45 -0.51 4.01 3.91 1i2uA12 TYR 27 H -0.03 0.40 -0.34 -0.55 8.29 7.77 1i2uA12 TYR 27 HA 0.00 0.12 0.61 -0.75 4.56 4.53 1i2uA12 TYR 27 HB2 -0.01 0.09 -0.12 -0.04 3.06 2.97 1i2uA12 TYR 27 HB3 -0.00 -0.28 -0.02 -0.04 2.98 2.64 1i2uA12 TYR 27 HD2 -0.01 -0.00 -0.20 -0.04 7.15 6.89 1i2uA12 TYR 27 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1i2uA12 LYS 28 H 0.09 -0.01 0.13 -0.55 8.42 8.08 1i2uA12 LYS 28 HA 0.06 0.15 0.44 -0.75 4.32 4.21 1i2uA12 LYS 28 HB2 0.04 -0.20 0.24 -0.04 1.87 1.91 1i2uA12 LYS 28 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1i2uA12 LYS 28 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 1i2uA12 LYS 28 HG3 0.03 0.09 0.06 -0.04 1.46 1.61 1i2uA12 LYS 28 HD2 -0.01 0.08 0.12 -0.04 1.69 1.84 1i2uA12 LYS 28 HD3 -0.02 -0.23 0.11 -0.04 1.68 1.50 1i2uA12 LYS 28 HE2 0.00 0.08 0.01 -0.04 2.99 3.03 1i2uA12 LYS 28 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.97 1i2uA12 GLY 29 H 0.07 0.01 0.15 -0.55 8.43 8.11 1i2uA12 GLY 29 HA2 0.06 0.10 0.33 -0.51 4.01 3.99 1i2uA12 GLY 29 HA3 0.07 0.11 0.34 -0.51 4.01 4.03 1i2uA12 GLY 30 H 0.06 0.12 0.16 -0.55 8.43 8.22 1i2uA12 GLY 30 HA2 -0.08 0.17 0.86 -0.51 4.01 4.45 1i2uA12 GLY 30 HA3 -0.07 0.04 0.30 -0.51 4.01 3.77 1i2uA12 HIS 31 H -0.44 0.77 0.30 -0.55 8.41 8.50 1i2uA12 HIS 31 HA 0.04 -0.12 0.44 -0.75 4.63 4.23 1i2uA12 HIS 31 HB2 0.07 0.06 0.13 -0.04 3.26 3.48 1i2uA12 HIS 31 HB3 0.05 0.09 0.11 -0.04 3.20 3.40 1i2uA12 HIS 31 HD2 0.14 0.30 -0.27 -0.04 6.97 7.09 1i2uA12 HIS 31 HE1 0.06 -0.01 -0.19 -0.04 7.75 7.56 1i2uA12 CYS 32 H 0.18 0.10 0.18 -0.55 8.50 8.41 1i2uA12 CYS 32 HA 0.09 0.09 0.63 -0.75 4.58 4.64 1i2uA12 CYS 32 HB2 0.10 -0.01 0.09 -0.04 2.97 3.11 1i2uA12 CYS 32 HB3 0.14 0.04 0.05 -0.04 2.97 3.15 1i2uA12 GLY 33 H 0.28 0.66 0.37 -0.55 8.43 9.19 1i2uA12 GLY 33 HA2 0.37 0.11 0.38 -0.51 4.01 4.36 1i2uA12 GLY 33 HA3 0.36 -0.11 0.43 -0.51 4.01 4.18 1i2uA12 SER 34 H 0.18 -0.02 0.02 -0.55 8.46 8.09 1i2uA12 SER 34 HA 0.09 0.14 0.41 -0.75 4.49 4.38 1i2uA12 SER 34 HB2 0.08 -0.05 -0.19 -0.04 3.95 3.75 1i2uA12 SER 34 HB3 0.10 -0.01 -0.00 -0.04 3.93 3.97 1i2uA12 PHE 35 H 0.22 0.15 0.12 -0.55 8.34 8.27 1i2uA12 PHE 35 HA 0.04 0.06 0.44 -0.75 4.62 4.40 1i2uA12 PHE 35 HB2 0.03 0.04 0.12 -0.04 3.15 3.30 1i2uA12 PHE 35 HB3 0.05 -0.02 0.10 -0.04 3.06 3.15 1i2uA12 PHE 35 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.18 1i2uA12 PHE 35 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1i2uA12 PHE 35 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 1i2uA12 ALA 36 H -0.63 0.14 0.24 -0.55 8.40 7.61 1i2uA12 ALA 36 HA -0.27 0.03 0.33 -0.75 4.34 3.67 1i2uA12 ALA 36 HB3 -0.49 0.02 0.02 -0.04 1.41 0.92 1i2uA12 ASN 37 H 0.00 0.19 -0.93 -0.55 8.53 7.25 1i2uA12 ASN 37 HA 0.12 -0.20 0.22 -0.75 4.76 4.15 1i2uA12 ASN 37 HB2 0.12 0.20 0.23 -0.04 2.88 3.39 1i2uA12 ASN 37 HB3 0.16 -0.08 0.07 -0.04 2.79 2.90 1i2uA12 ASN 37 HD21 0.04 0.10 -0.15 -0.04 7.03 6.98 1i2uA12 ASN 37 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1i2uA12 VAL 38 H 0.17 -0.14 0.06 -0.55 8.24 7.78 1i2uA12 VAL 38 HA 0.12 0.26 0.77 -0.75 4.13 4.53 1i2uA12 VAL 38 HB 0.17 0.16 -0.15 -0.04 2.12 2.26 1i2uA12 VAL 38 HG13 0.23 -0.02 0.06 -0.04 0.97 1.20 1i2uA12 VAL 38 HG23 0.14 -0.00 -0.10 -0.04 0.95 0.95 1i2uA12 ASN 39 H 0.22 -0.01 0.20 -0.55 8.53 8.40 1i2uA12 ASN 39 HA -0.07 0.03 0.85 -0.75 4.76 4.82 1i2uA12 ASN 39 HB2 0.47 -0.05 0.01 -0.04 2.88 3.27 1i2uA12 ASN 39 HB3 -0.51 0.14 0.01 -0.04 2.79 2.38 1i2uA12 ASN 39 HD21 0.30 0.01 -0.06 -0.04 7.03 7.24 1i2uA12 ASN 39 HD22 0.08 0.03 -0.07 -0.04 7.74 7.74 1i2uA12 CYS 40 H -0.41 0.68 0.20 -0.55 8.50 8.42 1i2uA12 CYS 40 HA -0.07 0.11 0.97 -0.75 4.58 4.83 1i2uA12 CYS 40 HB2 -0.27 0.19 -0.19 -0.04 2.97 2.66 1i2uA12 CYS 40 HB3 -0.24 -0.06 -0.10 -0.04 2.97 2.53 1i2uA12 TRP 41 H 0.05 0.58 0.27 -0.55 7.97 8.32 1i2uA12 TRP 41 HA -0.09 0.19 0.90 -0.75 4.62 4.87 1i2uA12 TRP 41 HB2 -0.11 0.02 -0.03 -0.04 3.23 3.06 1i2uA12 TRP 41 HB3 -0.06 0.10 -0.08 -0.04 3.23 3.15 1i2uA12 TRP 41 HD1 0.02 0.05 -0.17 -0.04 7.22 7.08 1i2uA12 TRP 41 HE1 0.03 -0.13 -0.12 -0.04 10.20 9.94 1i2uA12 TRP 41 HE3 -0.03 0.06 -0.30 -0.04 7.59 7.28 1i2uA12 TRP 41 HZ2 0.01 -0.04 -0.06 -0.04 7.44 7.31 1i2uA12 TRP 41 HZ3 -0.01 0.08 -0.07 -0.04 7.13 7.08 1i2uA12 TRP 41 HH2 0.00 0.01 -0.04 -0.04 7.19 7.13 1i2uA12 CYS 42 H 0.09 0.57 0.26 -0.55 8.50 8.87 1i2uA12 CYS 42 HA -0.07 0.06 1.02 -0.75 4.58 4.83 1i2uA12 CYS 42 HB2 0.03 0.22 0.11 -0.04 2.97 3.29 1i2uA12 CYS 42 HB3 0.01 -0.11 -0.03 -0.04 2.97 2.80 1i2uA12 GLU 43 H 0.03 0.58 0.35 -0.55 8.60 9.01 1i2uA12 GLU 43 HA 0.05 0.17 0.60 -0.75 4.29 4.36 1i2uA12 GLU 43 HB2 0.06 0.23 0.32 -0.04 2.09 2.66 1i2uA12 GLU 43 HB3 0.02 -0.08 0.15 -0.04 1.99 2.04 1i2uA12 GLU 43 HG2 0.11 0.03 0.01 -0.04 2.34 2.45 1i2uA12 GLU 43 HG3 0.07 -0.00 0.01 -0.04 2.34 2.37 1i2uA12 THR 44 H -0.07 -0.06 0.10 -0.55 8.28 7.70 1i2uA12 THR 44 HA -0.18 -0.00 0.21 -0.75 4.39 3.66 1i2uA12 THR 44 HB -0.42 0.07 0.01 -0.04 4.32 3.94 1i2uA12 THR 44 HG23 -1.04 -0.04 -0.13 -0.04 1.22 -0.03