============================================================================= 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 24.759 -0.146 -8.494 -99.200 -91.000 TRP6 9 1.020 23.530 -1.400 -10.044 -99.200 -91.000 TYR 14 0.840 18.442 0.745 -8.526 -99.200 -91.000 TYR 27 0.840 1.617 -4.518 -8.512 -99.200 -91.000 HIS 31 0.900 6.267 6.236 -5.589 -99.200 -91.000 PHE 35 1.000 18.984 10.862 2.680 -99.200 -91.000 TRP 41 1.040 8.592 3.155 -1.196 -99.200 -91.000 TRP6 41 1.020 8.188 1.642 0.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA10 ASP 1 HA 0.06 0.18 0.34 -0.75 4.63 4.45 1i2uA10 ASP 1 HB2 0.21 -0.09 -0.07 -0.04 2.71 2.71 1i2uA10 ASP 1 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 1i2uA10 LYS 2 H 0.08 0.48 0.07 -0.55 8.42 8.50 1i2uA10 LYS 2 HA 0.09 0.20 0.90 -0.75 4.32 4.75 1i2uA10 LYS 2 HB2 -0.14 0.09 -0.14 -0.04 1.87 1.64 1i2uA10 LYS 2 HB3 -0.05 -0.14 0.01 -0.04 1.79 1.57 1i2uA10 LYS 2 HG2 0.09 -0.03 -0.12 -0.04 1.46 1.36 1i2uA10 LYS 2 HG3 0.06 0.06 -0.15 -0.04 1.46 1.38 1i2uA10 LYS 2 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 1i2uA10 LYS 2 HD3 -0.01 0.10 -0.04 -0.04 1.68 1.69 1i2uA10 LYS 2 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 1i2uA10 LYS 2 HE3 -0.25 -0.03 -0.08 -0.04 2.99 2.59 1i2uA10 LEU 3 H 0.11 0.22 0.09 -0.55 8.37 8.24 1i2uA10 LEU 3 HA -0.27 0.10 0.65 -0.75 4.35 4.09 1i2uA10 LEU 3 HB2 -0.37 0.01 0.05 -0.04 1.64 1.29 1i2uA10 LEU 3 HB3 -0.11 0.02 0.16 -0.04 1.64 1.67 1i2uA10 LEU 3 HG -0.30 -0.01 -0.25 -0.04 1.64 1.03 1i2uA10 LEU 3 HD13 -1.13 0.05 -0.03 -0.04 0.93 -0.22 1i2uA10 LEU 3 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.45 1i2uA10 ILE 4 H -0.15 0.35 0.36 -0.55 8.25 8.26 1i2uA10 ILE 4 HA -0.03 0.19 0.76 -0.75 4.18 4.35 1i2uA10 ILE 4 HB -0.02 -0.00 0.04 -0.04 1.89 1.87 1i2uA10 ILE 4 HG12 0.00 -0.05 -0.07 -0.04 1.49 1.33 1i2uA10 ILE 4 HG13 -0.10 0.08 0.06 -0.04 1.21 1.20 1i2uA10 ILE 4 HG23 0.16 0.05 -0.15 -0.04 0.93 0.95 1i2uA10 ILE 4 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 1i2uA10 GLY 5 H -0.23 0.21 0.21 -0.55 8.43 8.08 1i2uA10 GLY 5 HA2 -0.13 0.10 0.44 -0.51 4.01 3.91 1i2uA10 GLY 5 HA3 -0.14 0.06 0.35 -0.51 4.01 3.76 1i2uA10 SER 6 H -0.11 0.84 0.21 -0.55 8.46 8.86 1i2uA10 SER 6 HA -0.19 0.10 0.83 -0.75 4.49 4.47 1i2uA10 SER 6 HB2 -0.06 0.01 -0.05 -0.04 3.95 3.81 1i2uA10 SER 6 HB3 0.02 -0.14 -0.05 -0.04 3.93 3.72 1i2uA10 CYS 7 H 0.01 0.71 -0.21 -0.55 8.50 8.47 1i2uA10 CYS 7 HA -0.01 0.15 0.65 -0.75 4.58 4.61 1i2uA10 CYS 7 HB2 -0.05 -0.08 -0.64 -0.04 2.97 2.15 1i2uA10 CYS 7 HB3 0.08 -0.12 -0.57 -0.04 2.97 2.33 1i2uA10 VAL 8 H 0.28 0.03 -0.23 -0.55 8.24 7.77 1i2uA10 VAL 8 HA 0.15 0.32 0.92 -0.75 4.13 4.77 1i2uA10 VAL 8 HB 0.06 -0.14 0.17 -0.04 2.12 2.16 1i2uA10 VAL 8 HG13 0.06 0.04 -0.04 -0.04 0.97 0.98 1i2uA10 VAL 8 HG23 0.09 0.11 0.02 -0.04 0.95 1.14 1i2uA10 TRP 9 H 0.04 0.24 -0.01 -0.55 7.97 7.70 1i2uA10 TRP 9 HA -0.43 -0.06 0.38 -0.75 4.62 3.75 1i2uA10 TRP 9 HB2 -0.52 0.00 0.09 -0.04 3.23 2.76 1i2uA10 TRP 9 HB3 -0.20 0.04 0.17 -0.04 3.23 3.19 1i2uA10 TRP 9 HD1 -0.09 0.01 -0.08 -0.04 7.22 7.02 1i2uA10 TRP 9 HE1 -0.07 0.01 -0.07 -0.04 10.20 10.04 1i2uA10 TRP 9 HE3 -0.83 -0.05 -0.05 -0.04 7.59 6.63 1i2uA10 TRP 9 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.33 1i2uA10 TRP 9 HZ3 0.00 -0.02 -0.07 -0.04 7.13 7.00 1i2uA10 TRP 9 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1i2uA10 GLY 10 H -0.65 0.10 0.31 -0.55 8.43 7.64 1i2uA10 GLY 10 HA2 -0.50 -0.00 0.35 -0.51 4.01 3.35 1i2uA10 GLY 10 HA3 -0.21 0.14 0.58 -0.51 4.01 4.01 1i2uA10 ALA 11 H -0.18 0.40 0.25 -0.55 8.40 8.33 1i2uA10 ALA 11 HA -0.11 0.20 0.70 -0.75 4.34 4.37 1i2uA10 ALA 11 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1i2uA10 VAL 12 H -0.08 0.19 0.11 -0.55 8.24 7.91 1i2uA10 VAL 12 HA -0.12 0.14 0.53 -0.75 4.13 3.92 1i2uA10 VAL 12 HB -0.06 0.04 0.21 -0.04 2.12 2.28 1i2uA10 VAL 12 HG13 -0.08 0.01 0.04 -0.04 0.97 0.90 1i2uA10 VAL 12 HG23 -0.05 0.00 0.08 -0.04 0.95 0.95 1i2uA10 ASN 13 H -0.06 0.28 -0.61 -0.55 8.53 7.59 1i2uA10 ASN 13 HA -0.04 0.20 0.43 -0.75 4.76 4.60 1i2uA10 ASN 13 HB2 -0.05 -0.07 -0.31 -0.04 2.88 2.40 1i2uA10 ASN 13 HB3 -0.07 -0.19 0.13 -0.04 2.79 2.62 1i2uA10 ASN 13 HD21 -0.05 -0.10 -0.11 -0.04 7.03 6.73 1i2uA10 ASN 13 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 1i2uA10 TYR 14 H 0.03 0.17 0.10 -0.55 8.29 8.04 1i2uA10 TYR 14 HA -0.03 0.11 0.33 -0.75 4.56 4.22 1i2uA10 TYR 14 HB2 -0.06 -0.01 -0.13 -0.04 3.06 2.82 1i2uA10 TYR 14 HB3 -0.05 0.04 0.02 -0.04 2.98 2.95 1i2uA10 TYR 14 HD2 0.19 -0.14 -0.45 -0.04 7.15 6.70 1i2uA10 TYR 14 HE2 0.13 0.04 -0.26 -0.04 6.85 6.72 1i2uA10 THR 15 H -0.75 0.42 0.13 -0.55 8.28 7.53 1i2uA10 THR 15 HA -0.14 0.15 0.76 -0.75 4.39 4.40 1i2uA10 THR 15 HB -0.20 -0.13 -0.25 -0.04 4.32 3.70 1i2uA10 THR 15 HG23 -0.13 0.03 -0.18 -0.04 1.22 0.90 1i2uA10 SER 16 H 0.01 0.24 0.02 -0.55 8.46 8.18 1i2uA10 SER 16 HA 0.22 0.10 0.40 -0.75 4.49 4.46 1i2uA10 SER 16 HB2 0.21 0.05 0.05 -0.04 3.95 4.22 1i2uA10 SER 16 HB3 0.07 -0.04 0.08 -0.04 3.93 4.01 1i2uA10 ASP 17 H -0.01 0.13 -0.16 -0.55 8.40 7.81 1i2uA10 ASP 17 HA -0.00 0.24 0.89 -0.75 4.63 5.00 1i2uA10 ASP 17 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 1i2uA10 ASP 17 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.77 1i2uA10 CYS 18 H -0.04 0.37 -0.17 -0.55 8.50 8.11 1i2uA10 CYS 18 HA -0.08 0.10 0.20 -0.75 4.58 4.05 1i2uA10 CYS 18 HB2 -0.05 0.12 0.01 -0.04 2.97 3.01 1i2uA10 CYS 18 HB3 0.00 -0.05 -0.02 -0.04 2.97 2.86 1i2uA10 ASN 19 H 0.01 0.17 -0.13 -0.55 8.53 8.03 1i2uA10 ASN 19 HA 0.03 0.01 0.38 -0.75 4.76 4.43 1i2uA10 ASN 19 HB2 0.05 0.11 0.10 -0.04 2.88 3.09 1i2uA10 ASN 19 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 1i2uA10 ASN 19 HD21 0.04 -0.17 0.17 -0.04 7.03 7.03 1i2uA10 ASN 19 HD22 0.04 0.24 -0.00 -0.04 7.74 7.98 1i2uA10 GLY 20 H 0.00 -0.03 -0.54 -0.55 8.43 7.31 1i2uA10 GLY 20 HA2 0.00 0.10 0.36 -0.51 4.01 3.96 1i2uA10 GLY 20 HA3 -0.00 0.02 0.25 -0.51 4.01 3.76 1i2uA10 GLU 21 H -0.02 0.70 -0.09 -0.55 8.60 8.64 1i2uA10 GLU 21 HA -0.04 0.06 0.40 -0.75 4.29 3.96 1i2uA10 GLU 21 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 1i2uA10 GLU 21 HB3 -0.05 0.05 0.07 -0.04 1.99 2.01 1i2uA10 GLU 21 HG2 -0.06 0.02 -0.08 -0.04 2.34 2.19 1i2uA10 GLU 21 HG3 -0.07 0.02 -0.25 -0.04 2.34 2.00 1i2uA10 CYS 22 H -0.02 0.52 -0.15 -0.55 8.50 8.30 1i2uA10 CYS 22 HA 0.01 0.04 0.26 -0.75 4.58 4.13 1i2uA10 CYS 22 HB2 0.04 0.22 0.03 -0.04 2.97 3.22 1i2uA10 CYS 22 HB3 0.06 0.03 0.01 -0.04 2.97 3.03 1i2uA10 LYS 23 H 0.01 0.65 -0.33 -0.55 8.42 8.20 1i2uA10 LYS 23 HA 0.02 0.17 0.40 -0.75 4.32 4.16 1i2uA10 LYS 23 HB2 0.01 0.08 0.12 -0.04 1.87 2.05 1i2uA10 LYS 23 HB3 -0.00 0.05 0.11 -0.04 1.79 1.91 1i2uA10 LYS 23 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1i2uA10 LYS 23 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.37 1i2uA10 LYS 23 HD2 0.03 0.09 -0.02 -0.04 1.69 1.75 1i2uA10 LYS 23 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1i2uA10 LYS 23 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1i2uA10 LYS 23 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 1i2uA10 ARG 24 H -0.04 0.53 -0.14 -0.55 8.46 8.26 1i2uA10 ARG 24 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 1i2uA10 ARG 24 HB2 -0.04 0.11 0.22 -0.04 1.90 2.15 1i2uA10 ARG 24 HB3 -0.07 0.09 0.11 -0.04 1.80 1.89 1i2uA10 ARG 24 HG2 -0.04 -0.02 0.11 -0.04 1.67 1.69 1i2uA10 ARG 24 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.57 1i2uA10 ARG 24 HD2 -0.06 0.04 -0.03 -0.04 3.22 3.12 1i2uA10 ARG 24 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1i2uA10 ARG 25 H -0.16 0.35 -0.73 -0.55 8.46 7.36 1i2uA10 ARG 25 HA -0.27 0.09 0.65 -0.75 4.34 4.06 1i2uA10 ARG 25 HB2 -1.22 -0.02 0.08 -0.04 1.90 0.70 1i2uA10 ARG 25 HB3 -0.94 -0.05 0.12 -0.04 1.80 0.89 1i2uA10 ARG 25 HG2 -0.21 0.03 -0.14 -0.04 1.67 1.31 1i2uA10 ARG 25 HG3 -0.23 -0.13 -0.16 -0.04 1.67 1.11 1i2uA10 ARG 25 HD2 -0.11 -0.09 -0.15 -0.04 3.22 2.83 1i2uA10 ARG 25 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.86 1i2uA10 GLY 26 H -0.10 0.59 -0.45 -0.55 8.43 7.93 1i2uA10 GLY 26 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1i2uA10 GLY 26 HA3 0.01 -0.00 0.43 -0.51 4.01 3.93 1i2uA10 TYR 27 H 0.01 0.41 -0.30 -0.55 8.29 7.85 1i2uA10 TYR 27 HA 0.01 0.09 0.60 -0.75 4.56 4.50 1i2uA10 TYR 27 HB2 0.00 0.09 -0.06 -0.04 3.06 3.06 1i2uA10 TYR 27 HB3 0.02 -0.27 0.05 -0.04 2.98 2.73 1i2uA10 TYR 27 HD2 0.00 -0.02 -0.23 -0.04 7.15 6.86 1i2uA10 TYR 27 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.76 1i2uA10 LYS 28 H 0.09 0.03 0.17 -0.55 8.42 8.16 1i2uA10 LYS 28 HA 0.06 0.15 0.43 -0.75 4.32 4.20 1i2uA10 LYS 28 HB2 0.04 0.04 0.07 -0.04 1.87 1.98 1i2uA10 LYS 28 HB3 0.04 0.04 0.12 -0.04 1.79 1.95 1i2uA10 LYS 28 HG2 0.05 -0.26 0.20 -0.04 1.46 1.41 1i2uA10 LYS 28 HG3 0.04 0.07 -0.08 -0.04 1.46 1.45 1i2uA10 LYS 28 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 1i2uA10 LYS 28 HD3 -0.00 -0.07 -0.25 -0.04 1.68 1.31 1i2uA10 LYS 28 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1i2uA10 LYS 28 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1i2uA10 GLY 29 H 0.11 -0.04 -0.13 -0.55 8.43 7.81 1i2uA10 GLY 29 HA2 0.08 0.04 0.22 -0.51 4.01 3.83 1i2uA10 GLY 29 HA3 0.07 0.20 0.60 -0.51 4.01 4.38 1i2uA10 GLY 30 H 0.08 0.16 0.13 -0.55 8.43 8.26 1i2uA10 GLY 30 HA2 0.09 0.11 0.74 -0.51 4.01 4.45 1i2uA10 GLY 30 HA3 -0.00 0.03 0.32 -0.51 4.01 3.84 1i2uA10 HIS 31 H -0.37 0.76 0.30 -0.55 8.41 8.56 1i2uA10 HIS 31 HA 0.05 -0.07 0.48 -0.75 4.63 4.34 1i2uA10 HIS 31 HB2 0.08 0.06 0.15 -0.04 3.26 3.52 1i2uA10 HIS 31 HB3 0.06 0.10 0.04 -0.04 3.20 3.36 1i2uA10 HIS 31 HD2 0.21 0.37 -0.23 -0.04 6.97 7.27 1i2uA10 HIS 31 HE1 0.08 0.01 -0.25 -0.04 7.75 7.54 1i2uA10 CYS 32 H 0.18 0.12 0.19 -0.55 8.50 8.43 1i2uA10 CYS 32 HA 0.05 0.08 0.63 -0.75 4.58 4.59 1i2uA10 CYS 32 HB2 0.06 0.01 0.07 -0.04 2.97 3.06 1i2uA10 CYS 32 HB3 0.12 0.06 0.04 -0.04 2.97 3.14 1i2uA10 GLY 33 H 0.21 0.14 0.24 -0.55 8.43 8.47 1i2uA10 GLY 33 HA2 0.54 0.13 0.43 -0.51 4.01 4.61 1i2uA10 GLY 33 HA3 0.43 -0.18 0.50 -0.51 4.01 4.26 1i2uA10 SER 34 H 0.21 -0.04 0.05 -0.55 8.46 8.13 1i2uA10 SER 34 HA 0.11 0.17 0.53 -0.75 4.49 4.54 1i2uA10 SER 34 HB2 0.13 -0.15 0.08 -0.04 3.95 3.98 1i2uA10 SER 34 HB3 0.09 0.03 0.03 -0.04 3.93 4.04 1i2uA10 PHE 35 H 0.25 0.14 0.14 -0.55 8.34 8.31 1i2uA10 PHE 35 HA 0.05 0.10 0.56 -0.75 4.62 4.57 1i2uA10 PHE 35 HB2 0.04 0.05 0.10 -0.04 3.15 3.29 1i2uA10 PHE 35 HB3 0.06 -0.02 0.12 -0.04 3.06 3.18 1i2uA10 PHE 35 HD2 0.04 -0.01 -0.17 -0.04 7.28 7.09 1i2uA10 PHE 35 HE2 0.03 0.03 -0.05 -0.04 7.38 7.34 1i2uA10 PHE 35 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1i2uA10 ALA 36 H -0.61 0.17 0.21 -0.55 8.40 7.62 1i2uA10 ALA 36 HA -0.26 0.03 0.32 -0.75 4.34 3.68 1i2uA10 ALA 36 HB3 -0.39 0.03 0.02 -0.04 1.41 1.03 1i2uA10 ASN 37 H 0.02 0.07 -0.98 -0.55 8.53 7.09 1i2uA10 ASN 37 HA 0.12 -0.21 0.23 -0.75 4.76 4.14 1i2uA10 ASN 37 HB2 0.12 0.28 0.33 -0.04 2.88 3.57 1i2uA10 ASN 37 HB3 0.14 -0.10 0.09 -0.04 2.79 2.89 1i2uA10 ASN 37 HD21 0.03 0.19 -0.24 -0.04 7.03 6.96 1i2uA10 ASN 37 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 1i2uA10 VAL 38 H 0.17 -0.16 0.10 -0.55 8.24 7.80 1i2uA10 VAL 38 HA 0.12 0.29 0.82 -0.75 4.13 4.61 1i2uA10 VAL 38 HB 0.15 0.01 -0.00 -0.04 2.12 2.24 1i2uA10 VAL 38 HG13 0.22 0.09 -0.15 -0.04 0.97 1.09 1i2uA10 VAL 38 HG23 0.25 -0.04 0.09 -0.04 0.95 1.22 1i2uA10 ASN 39 H 0.15 0.00 0.24 -0.55 8.53 8.38 1i2uA10 ASN 39 HA -0.20 -0.02 0.80 -0.75 4.76 4.58 1i2uA10 ASN 39 HB2 -0.17 -0.04 -0.01 -0.04 2.88 2.63 1i2uA10 ASN 39 HB3 -1.03 0.15 -0.04 -0.04 2.79 1.83 1i2uA10 ASN 39 HD21 0.30 -0.03 -0.14 -0.04 7.03 7.11 1i2uA10 ASN 39 HD22 0.08 0.06 -0.13 -0.04 7.74 7.71 1i2uA10 CYS 40 H -0.39 0.63 0.12 -0.55 8.50 8.32 1i2uA10 CYS 40 HA -0.16 0.18 0.89 -0.75 4.58 4.73 1i2uA10 CYS 40 HB2 -0.24 0.09 -0.10 -0.04 2.97 2.68 1i2uA10 CYS 40 HB3 -0.19 -0.04 -0.03 -0.04 2.97 2.67 1i2uA10 TRP 41 H -0.10 0.51 0.28 -0.55 7.97 8.11 1i2uA10 TRP 41 HA -0.11 0.12 0.72 -0.75 4.62 4.60 1i2uA10 TRP 41 HB2 -0.29 0.01 -0.05 -0.04 3.23 2.86 1i2uA10 TRP 41 HB3 -0.07 0.07 -0.09 -0.04 3.23 3.11 1i2uA10 TRP 41 HD1 0.03 0.08 -0.15 -0.04 7.22 7.15 1i2uA10 TRP 41 HE1 0.05 -0.16 0.02 -0.04 10.20 10.06 1i2uA10 TRP 41 HE3 -0.02 0.04 -0.26 -0.04 7.59 7.31 1i2uA10 TRP 41 HZ2 0.03 -0.04 -0.06 -0.04 7.44 7.32 1i2uA10 TRP 41 HZ3 -0.00 0.06 -0.08 -0.04 7.13 7.07 1i2uA10 TRP 41 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 1i2uA10 CYS 42 H 0.12 0.48 0.21 -0.55 8.50 8.76 1i2uA10 CYS 42 HA 0.02 0.06 1.05 -0.75 4.58 4.95 1i2uA10 CYS 42 HB2 0.07 0.24 0.15 -0.04 2.97 3.39 1i2uA10 CYS 42 HB3 0.05 -0.11 0.05 -0.04 2.97 2.92 1i2uA10 GLU 43 H 0.06 0.67 0.39 -0.55 8.60 9.17 1i2uA10 GLU 43 HA 0.06 0.20 0.71 -0.75 4.29 4.50 1i2uA10 GLU 43 HB2 0.05 -0.04 0.17 -0.04 2.09 2.23 1i2uA10 GLU 43 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1i2uA10 GLU 43 HG2 0.07 0.00 -0.06 -0.04 2.34 2.31 1i2uA10 GLU 43 HG3 0.13 0.04 -0.10 -0.04 2.34 2.37 1i2uA10 THR 44 H -0.06 -0.04 0.10 -0.55 8.28 7.73 1i2uA10 THR 44 HA -0.19 -0.05 0.24 -0.75 4.39 3.63 1i2uA10 THR 44 HB -0.50 0.07 0.02 -0.04 4.32 3.86 1i2uA10 THR 44 HG23 -1.01 -0.04 -0.13 -0.04 1.22 -0.00