============================================================================= 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 24.271 2.209 -9.500 -99.200 -91.000 TRP6 9 1.020 22.841 1.213 -11.064 -99.200 -91.000 TYR 14 0.840 17.896 2.007 -8.377 -99.200 -91.000 TYR 27 0.840 1.805 -4.536 -8.490 -99.200 -91.000 HIS 31 0.900 6.009 6.602 -7.494 -99.200 -91.000 PHE 35 1.000 18.269 11.201 3.839 -99.200 -91.000 TRP 41 1.040 8.336 3.305 -1.125 -99.200 -91.000 TRP6 41 1.020 7.985 1.651 0.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2uA18 ASP 1 HA 0.01 -0.09 0.40 -0.75 4.63 4.19 1i2uA18 ASP 1 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.57 1i2uA18 ASP 1 HB3 0.18 -0.02 0.02 -0.04 2.70 2.84 1i2uA18 LYS 2 H 0.06 0.50 0.16 -0.55 8.42 8.59 1i2uA18 LYS 2 HA 0.11 0.19 0.88 -0.75 4.32 4.75 1i2uA18 LYS 2 HB2 -0.11 -0.02 -0.09 -0.04 1.87 1.61 1i2uA18 LYS 2 HB3 -0.07 -0.07 -0.05 -0.04 1.79 1.56 1i2uA18 LYS 2 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 1i2uA18 LYS 2 HG3 0.06 0.10 -0.17 -0.04 1.46 1.40 1i2uA18 LYS 2 HD2 0.03 0.02 0.00 -0.04 1.69 1.71 1i2uA18 LYS 2 HD3 0.02 0.02 0.05 -0.04 1.68 1.74 1i2uA18 LYS 2 HE2 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1i2uA18 LYS 2 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.84 1i2uA18 LEU 3 H 0.12 0.19 0.15 -0.55 8.37 8.27 1i2uA18 LEU 3 HA -0.26 0.17 0.78 -0.75 4.35 4.29 1i2uA18 LEU 3 HB2 -0.32 0.01 0.04 -0.04 1.64 1.33 1i2uA18 LEU 3 HB3 -0.06 0.01 0.17 -0.04 1.64 1.71 1i2uA18 LEU 3 HG -0.26 -0.01 -0.27 -0.04 1.64 1.06 1i2uA18 LEU 3 HD13 -0.99 0.06 0.02 -0.04 0.93 -0.02 1i2uA18 LEU 3 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1i2uA18 ILE 4 H -0.17 0.35 0.32 -0.55 8.25 8.20 1i2uA18 ILE 4 HA -0.03 0.20 0.82 -0.75 4.18 4.41 1i2uA18 ILE 4 HB -0.02 0.00 0.02 -0.04 1.89 1.85 1i2uA18 ILE 4 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1i2uA18 ILE 4 HG13 -0.09 0.07 0.02 -0.04 1.21 1.16 1i2uA18 ILE 4 HG23 0.15 0.02 -0.25 -0.04 0.93 0.81 1i2uA18 ILE 4 HD13 -0.06 -0.01 -0.26 -0.04 0.88 0.50 1i2uA18 GLY 5 H -0.23 0.18 0.26 -0.55 8.43 8.09 1i2uA18 GLY 5 HA2 -0.12 0.11 0.48 -0.51 4.01 3.97 1i2uA18 GLY 5 HA3 -0.14 0.05 0.37 -0.51 4.01 3.78 1i2uA18 SER 6 H -0.13 0.79 0.23 -0.55 8.46 8.81 1i2uA18 SER 6 HA -0.21 0.14 0.79 -0.75 4.49 4.46 1i2uA18 SER 6 HB2 -0.07 0.05 0.00 -0.04 3.95 3.89 1i2uA18 SER 6 HB3 -0.03 -0.12 -0.17 -0.04 3.93 3.57 1i2uA18 CYS 7 H -0.05 0.56 -0.05 -0.55 8.50 8.42 1i2uA18 CYS 7 HA -0.69 0.08 0.37 -0.75 4.58 3.59 1i2uA18 CYS 7 HB2 -0.19 0.02 -0.83 -0.04 2.97 1.93 1i2uA18 CYS 7 HB3 -0.01 -0.18 -0.73 -0.04 2.97 2.01 1i2uA18 VAL 8 H 0.20 0.02 -0.08 -0.55 8.24 7.83 1i2uA18 VAL 8 HA 0.24 0.37 0.95 -0.75 4.13 4.94 1i2uA18 VAL 8 HB 0.09 -0.13 0.19 -0.04 2.12 2.23 1i2uA18 VAL 8 HG13 0.08 0.03 -0.07 -0.04 0.97 0.97 1i2uA18 VAL 8 HG23 0.09 0.06 0.03 -0.04 0.95 1.08 1i2uA18 TRP 9 H 0.33 0.29 -0.02 -0.55 7.97 8.03 1i2uA18 TRP 9 HA -0.25 -0.06 0.35 -0.75 4.62 3.91 1i2uA18 TRP 9 HB2 -0.32 0.01 0.10 -0.04 3.23 2.98 1i2uA18 TRP 9 HB3 -0.10 0.04 0.18 -0.04 3.23 3.31 1i2uA18 TRP 9 HD1 -0.07 0.01 -0.02 -0.04 7.22 7.10 1i2uA18 TRP 9 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 1i2uA18 TRP 9 HE3 -0.94 -0.06 -0.06 -0.04 7.59 6.50 1i2uA18 TRP 9 HZ2 -0.07 0.02 -0.03 -0.04 7.44 7.32 1i2uA18 TRP 9 HZ3 -0.25 -0.04 -0.09 -0.04 7.13 6.71 1i2uA18 TRP 9 HH2 -0.08 0.00 -0.03 -0.04 7.19 7.04 1i2uA18 GLY 10 H -0.39 0.08 0.35 -0.55 8.43 7.93 1i2uA18 GLY 10 HA2 -0.40 -0.01 0.35 -0.51 4.01 3.44 1i2uA18 GLY 10 HA3 -0.15 0.15 0.65 -0.51 4.01 4.15 1i2uA18 ALA 11 H -0.07 0.55 0.29 -0.55 8.40 8.62 1i2uA18 ALA 11 HA -0.06 0.17 0.65 -0.75 4.34 4.35 1i2uA18 ALA 11 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1i2uA18 VAL 12 H -0.05 0.19 0.11 -0.55 8.24 7.94 1i2uA18 VAL 12 HA -0.08 0.15 0.53 -0.75 4.13 3.98 1i2uA18 VAL 12 HB -0.04 0.01 0.20 -0.04 2.12 2.25 1i2uA18 VAL 12 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 1i2uA18 VAL 12 HG23 -0.06 0.01 0.06 -0.04 0.95 0.92 1i2uA18 ASN 13 H -0.03 0.28 -0.65 -0.55 8.53 7.59 1i2uA18 ASN 13 HA -0.03 0.20 0.42 -0.75 4.76 4.60 1i2uA18 ASN 13 HB2 -0.04 -0.03 -0.39 -0.04 2.88 2.38 1i2uA18 ASN 13 HB3 -0.06 -0.19 0.04 -0.04 2.79 2.55 1i2uA18 ASN 13 HD21 -0.03 0.53 0.35 -0.04 7.03 7.84 1i2uA18 ASN 13 HD22 -0.04 -0.01 0.08 -0.04 7.74 7.73 1i2uA18 TYR 14 H 0.06 0.20 0.07 -0.55 8.29 8.07 1i2uA18 TYR 14 HA -0.00 0.09 0.34 -0.75 4.56 4.24 1i2uA18 TYR 14 HB2 -0.00 -0.02 -0.16 -0.04 3.06 2.84 1i2uA18 TYR 14 HB3 0.01 0.04 -0.05 -0.04 2.98 2.94 1i2uA18 TYR 14 HD2 0.17 -0.14 -0.83 -0.04 7.15 6.31 1i2uA18 TYR 14 HE2 0.13 0.18 -0.29 -0.04 6.85 6.83 1i2uA18 THR 15 H -0.46 0.30 0.01 -0.55 8.28 7.57 1i2uA18 THR 15 HA 0.07 0.16 0.60 -0.75 4.39 4.46 1i2uA18 THR 15 HB -0.04 -0.09 -0.25 -0.04 4.32 3.90 1i2uA18 THR 15 HG23 -0.08 0.04 -0.17 -0.04 1.22 0.97 1i2uA18 SER 16 H 0.24 0.30 0.02 -0.55 8.46 8.48 1i2uA18 SER 16 HA 0.38 0.06 0.31 -0.75 4.49 4.48 1i2uA18 SER 16 HB2 0.23 0.05 0.08 -0.04 3.95 4.26 1i2uA18 SER 16 HB3 0.13 -0.01 0.02 -0.04 3.93 4.02 1i2uA18 ASP 17 H 0.09 0.08 -0.45 -0.55 8.40 7.58 1i2uA18 ASP 17 HA 0.06 0.22 0.83 -0.75 4.63 4.99 1i2uA18 ASP 17 HB2 0.05 0.11 -0.07 -0.04 2.71 2.76 1i2uA18 ASP 17 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1i2uA18 CYS 18 H 0.04 0.34 -0.11 -0.55 8.50 8.22 1i2uA18 CYS 18 HA -0.03 0.06 0.25 -0.75 4.58 4.10 1i2uA18 CYS 18 HB2 -0.02 0.07 0.07 -0.04 2.97 3.05 1i2uA18 CYS 18 HB3 0.04 0.09 0.02 -0.04 2.97 3.08 1i2uA18 ASN 19 H 0.05 0.16 -0.04 -0.55 8.53 8.15 1i2uA18 ASN 19 HA 0.06 -0.02 0.40 -0.75 4.76 4.45 1i2uA18 ASN 19 HB2 0.09 0.16 0.23 -0.04 2.88 3.32 1i2uA18 ASN 19 HB3 0.05 -0.01 0.05 -0.04 2.79 2.84 1i2uA18 ASN 19 HD21 0.05 -0.16 0.18 -0.04 7.03 7.06 1i2uA18 ASN 19 HD22 0.05 0.21 0.01 -0.04 7.74 7.97 1i2uA18 GLY 20 H 0.03 -0.02 -0.59 -0.55 8.43 7.30 1i2uA18 GLY 20 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 1i2uA18 GLY 20 HA3 0.02 0.02 0.27 -0.51 4.01 3.80 1i2uA18 GLU 21 H 0.00 0.58 -0.05 -0.55 8.60 8.58 1i2uA18 GLU 21 HA -0.04 0.04 0.35 -0.75 4.29 3.89 1i2uA18 GLU 21 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.03 1i2uA18 GLU 21 HB3 -0.03 0.07 0.08 -0.04 1.99 2.07 1i2uA18 GLU 21 HG2 -0.04 0.00 -0.09 -0.04 2.34 2.17 1i2uA18 GLU 21 HG3 -0.07 0.03 -0.22 -0.04 2.34 2.04 1i2uA18 CYS 22 H -0.01 0.57 -0.22 -0.55 8.50 8.29 1i2uA18 CYS 22 HA -0.07 0.01 0.23 -0.75 4.58 4.00 1i2uA18 CYS 22 HB2 0.04 0.17 -0.05 -0.04 2.97 3.09 1i2uA18 CYS 22 HB3 0.06 0.06 -0.05 -0.04 2.97 3.00 1i2uA18 LYS 23 H 0.00 0.71 -0.23 -0.55 8.42 8.35 1i2uA18 LYS 23 HA 0.02 0.15 0.37 -0.75 4.32 4.11 1i2uA18 LYS 23 HB2 0.02 0.15 0.16 -0.04 1.87 2.15 1i2uA18 LYS 23 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 1i2uA18 LYS 23 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1i2uA18 LYS 23 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 1i2uA18 LYS 23 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1i2uA18 LYS 23 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1i2uA18 LYS 23 HE2 0.02 0.04 0.00 -0.04 2.99 3.02 1i2uA18 LYS 23 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 1i2uA18 ARG 24 H -0.04 0.50 -0.21 -0.55 8.46 8.15 1i2uA18 ARG 24 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 1i2uA18 ARG 24 HB2 -0.05 0.10 0.23 -0.04 1.90 2.14 1i2uA18 ARG 24 HB3 -0.08 0.02 0.04 -0.04 1.80 1.74 1i2uA18 ARG 24 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.65 1i2uA18 ARG 24 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1i2uA18 ARG 24 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.08 1i2uA18 ARG 24 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 1i2uA18 ARG 25 H -0.19 0.35 -0.65 -0.55 8.46 7.41 1i2uA18 ARG 25 HA -0.26 0.09 0.67 -0.75 4.34 4.09 1i2uA18 ARG 25 HB2 -1.62 -0.02 0.07 -0.04 1.90 0.29 1i2uA18 ARG 25 HB3 -0.97 -0.07 0.10 -0.04 1.80 0.83 1i2uA18 ARG 25 HG2 -0.25 0.00 -0.14 -0.04 1.67 1.24 1i2uA18 ARG 25 HG3 -0.34 -0.06 -0.10 -0.04 1.67 1.13 1i2uA18 ARG 25 HD2 -0.16 -0.10 -0.19 -0.04 3.22 2.73 1i2uA18 ARG 25 HD3 -0.33 -0.02 -0.07 -0.04 3.22 2.76 1i2uA18 GLY 26 H -0.09 0.54 -0.52 -0.55 8.43 7.82 1i2uA18 GLY 26 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 1i2uA18 GLY 26 HA3 0.04 -0.04 0.40 -0.51 4.01 3.90 1i2uA18 TYR 27 H 0.02 0.36 -0.39 -0.55 8.29 7.72 1i2uA18 TYR 27 HA 0.01 0.13 0.61 -0.75 4.56 4.56 1i2uA18 TYR 27 HB2 0.01 -0.02 -0.08 -0.04 3.06 2.93 1i2uA18 TYR 27 HB3 0.02 -0.03 0.08 -0.04 2.98 3.01 1i2uA18 TYR 27 HD2 0.00 -0.02 -0.26 -0.04 7.15 6.84 1i2uA18 TYR 27 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 1i2uA18 LYS 28 H 0.10 0.59 0.32 -0.55 8.42 8.87 1i2uA18 LYS 28 HA 0.07 0.08 0.45 -0.75 4.32 4.16 1i2uA18 LYS 28 HB2 0.05 -0.08 0.15 -0.04 1.87 1.96 1i2uA18 LYS 28 HB3 0.05 -0.04 0.02 -0.04 1.79 1.78 1i2uA18 LYS 28 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1i2uA18 LYS 28 HG3 0.04 0.06 0.05 -0.04 1.46 1.56 1i2uA18 LYS 28 HD2 -0.01 -0.08 -0.60 -0.04 1.69 0.95 1i2uA18 LYS 28 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.50 1i2uA18 LYS 28 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1i2uA18 LYS 28 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1i2uA18 GLY 29 H 0.11 0.16 0.12 -0.55 8.43 8.28 1i2uA18 GLY 29 HA2 0.10 0.07 0.26 -0.51 4.01 3.92 1i2uA18 GLY 29 HA3 0.12 0.10 0.41 -0.51 4.01 4.13 1i2uA18 GLY 30 H 0.14 0.23 0.19 -0.55 8.43 8.45 1i2uA18 GLY 30 HA2 -0.23 0.22 0.69 -0.51 4.01 4.17 1i2uA18 GLY 30 HA3 -0.03 -0.00 0.24 -0.51 4.01 3.71 1i2uA18 HIS 31 H -0.50 0.93 0.35 -0.55 8.41 8.64 1i2uA18 HIS 31 HA 0.02 -0.09 0.53 -0.75 4.63 4.34 1i2uA18 HIS 31 HB2 0.05 0.05 0.12 -0.04 3.26 3.44 1i2uA18 HIS 31 HB3 0.04 0.04 0.09 -0.04 3.20 3.33 1i2uA18 HIS 31 HD2 0.11 0.26 -0.10 -0.04 6.97 7.19 1i2uA18 HIS 31 HE1 0.06 0.01 -0.22 -0.04 7.75 7.55 1i2uA18 CYS 32 H 0.13 0.07 0.19 -0.55 8.50 8.34 1i2uA18 CYS 32 HA 0.03 0.24 0.67 -0.75 4.58 4.77 1i2uA18 CYS 32 HB2 0.02 0.01 0.12 -0.04 2.97 3.08 1i2uA18 CYS 32 HB3 0.09 0.03 0.08 -0.04 2.97 3.13 1i2uA18 GLY 33 H 0.23 0.08 0.19 -0.55 8.43 8.40 1i2uA18 GLY 33 HA2 0.16 0.04 0.36 -0.51 4.01 4.07 1i2uA18 GLY 33 HA3 0.27 0.14 0.51 -0.51 4.01 4.42 1i2uA18 SER 34 H 0.15 0.07 0.17 -0.55 8.46 8.31 1i2uA18 SER 34 HA 0.16 0.25 0.62 -0.75 4.49 4.77 1i2uA18 SER 34 HB2 0.22 -0.31 0.11 -0.04 3.95 3.92 1i2uA18 SER 34 HB3 0.24 0.02 0.19 -0.04 3.93 4.34 1i2uA18 PHE 35 H 0.25 0.17 0.14 -0.55 8.34 8.35 1i2uA18 PHE 35 HA 0.05 0.15 0.78 -0.75 4.62 4.86 1i2uA18 PHE 35 HB2 0.05 0.04 0.07 -0.04 3.15 3.26 1i2uA18 PHE 35 HB3 0.05 0.02 0.07 -0.04 3.06 3.16 1i2uA18 PHE 35 HD2 0.04 0.02 -0.16 -0.04 7.28 7.14 1i2uA18 PHE 35 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 1i2uA18 PHE 35 HZ 0.02 0.02 0.00 -0.04 7.32 7.33 1i2uA18 ALA 36 H -0.86 0.18 0.16 -0.55 8.40 7.33 1i2uA18 ALA 36 HA -0.26 0.03 0.31 -0.75 4.34 3.67 1i2uA18 ALA 36 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 1i2uA18 ASN 37 H -0.01 -0.02 -0.79 -0.55 8.53 7.16 1i2uA18 ASN 37 HA 0.08 -0.22 0.29 -0.75 4.76 4.15 1i2uA18 ASN 37 HB2 0.11 0.25 0.27 -0.04 2.88 3.47 1i2uA18 ASN 37 HB3 0.11 -0.06 0.09 -0.04 2.79 2.89 1i2uA18 ASN 37 HD21 0.02 0.23 -0.34 -0.04 7.03 6.89 1i2uA18 ASN 37 HD22 -0.02 0.00 -0.12 -0.04 7.74 7.56 1i2uA18 VAL 38 H 0.11 -0.15 0.06 -0.55 8.24 7.71 1i2uA18 VAL 38 HA 0.08 0.24 0.70 -0.75 4.13 4.40 1i2uA18 VAL 38 HB 0.14 0.21 -0.16 -0.04 2.12 2.27 1i2uA18 VAL 38 HG13 0.14 -0.04 -0.10 -0.04 0.97 0.92 1i2uA18 VAL 38 HG23 0.09 0.01 -0.01 -0.04 0.95 0.99 1i2uA18 ASN 39 H 0.05 -0.01 0.13 -0.55 8.53 8.15 1i2uA18 ASN 39 HA -0.25 0.05 0.73 -0.75 4.76 4.52 1i2uA18 ASN 39 HB2 -0.08 -0.04 -0.07 -0.04 2.88 2.65 1i2uA18 ASN 39 HB3 -0.93 0.12 -0.05 -0.04 2.79 1.88 1i2uA18 ASN 39 HD21 0.18 -0.00 -0.11 -0.04 7.03 7.06 1i2uA18 ASN 39 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 1i2uA18 CYS 40 H -0.49 0.66 0.11 -0.55 8.50 8.22 1i2uA18 CYS 40 HA -0.24 0.13 0.74 -0.75 4.58 4.46 1i2uA18 CYS 40 HB2 -0.30 0.21 -0.15 -0.04 2.97 2.68 1i2uA18 CYS 40 HB3 -0.23 -0.06 -0.06 -0.04 2.97 2.58 1i2uA18 TRP 41 H -0.06 0.57 0.25 -0.55 7.97 8.19 1i2uA18 TRP 41 HA -0.07 0.14 0.72 -0.75 4.62 4.66 1i2uA18 TRP 41 HB2 -0.14 0.03 0.02 -0.04 3.23 3.10 1i2uA18 TRP 41 HB3 -0.07 0.06 -0.06 -0.04 3.23 3.11 1i2uA18 TRP 41 HD1 -0.01 0.02 -0.13 -0.04 7.22 7.05 1i2uA18 TRP 41 HE1 0.01 -0.08 -0.19 -0.04 10.20 9.89 1i2uA18 TRP 41 HE3 -0.03 0.04 -0.34 -0.04 7.59 7.22 1i2uA18 TRP 41 HZ2 0.01 -0.05 -0.08 -0.04 7.44 7.28 1i2uA18 TRP 41 HZ3 -0.01 0.02 -0.07 -0.04 7.13 7.02 1i2uA18 TRP 41 HH2 -0.00 -0.00 -0.05 -0.04 7.19 7.09 1i2uA18 CYS 42 H 0.14 0.67 0.35 -0.55 8.50 9.11 1i2uA18 CYS 42 HA -0.02 0.12 1.11 -0.75 4.58 5.03 1i2uA18 CYS 42 HB2 0.12 0.19 0.10 -0.04 2.97 3.34 1i2uA18 CYS 42 HB3 0.16 0.00 -0.02 -0.04 2.97 3.08 1i2uA18 GLU 43 H 0.06 0.60 0.38 -0.55 8.60 9.09 1i2uA18 GLU 43 HA -0.00 0.15 0.96 -0.75 4.29 4.64 1i2uA18 GLU 43 HB2 0.07 -0.10 0.25 -0.04 2.09 2.27 1i2uA18 GLU 43 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1i2uA18 GLU 43 HG2 0.08 0.06 -0.13 -0.04 2.34 2.31 1i2uA18 GLU 43 HG3 0.06 -0.08 -0.55 -0.04 2.34 1.73 1i2uA18 THR 44 H -0.09 0.19 0.06 -0.55 8.28 7.90 1i2uA18 THR 44 HA -0.18 0.21 0.72 -0.75 4.39 4.39 1i2uA18 THR 44 HB -0.31 0.06 0.03 -0.04 4.32 4.06 1i2uA18 THR 44 HG23 -1.12 -0.01 -0.27 -0.04 1.22 -0.21