============================================================================= 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 -7.866 11.574 4.301 -99.200 -91.000 TRP6 9 1.020 -9.707 11.727 5.766 -99.200 -91.000 TYR 14 0.840 -9.158 8.075 1.969 -99.200 -91.000 TYR 27 0.840 -0.466 -7.669 -3.217 -99.200 -91.000 HIS 31 0.900 5.887 0.110 2.307 -99.200 -91.000 PHE 35 1.000 6.231 12.676 -5.645 -99.200 -91.000 TRP 41 1.040 3.374 3.293 -3.758 -99.200 -91.000 TRP6 41 1.020 3.480 2.873 -6.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0aA7 ASP 1 HA 0.20 0.06 0.09 -0.75 4.63 4.23 1p0aA7 ASP 1 HB2 -0.27 -0.02 0.01 -0.04 2.71 2.39 1p0aA7 ASP 1 HB3 0.31 -0.09 -0.19 -0.04 2.70 2.69 1p0aA7 LYS 2 H 0.21 0.59 0.20 -0.55 8.42 8.86 1p0aA7 LYS 2 HA 0.23 0.18 0.89 -0.75 4.32 4.87 1p0aA7 LYS 2 HB2 0.23 0.05 0.01 -0.04 1.87 2.11 1p0aA7 LYS 2 HB3 -0.13 -0.11 0.14 -0.04 1.79 1.65 1p0aA7 LYS 2 HG2 0.22 0.00 -0.07 -0.04 1.46 1.58 1p0aA7 LYS 2 HG3 -0.01 0.06 -0.27 -0.04 1.46 1.20 1p0aA7 LYS 2 HD2 0.13 -0.03 0.11 -0.04 1.69 1.85 1p0aA7 LYS 2 HD3 0.19 0.00 -0.00 -0.04 1.68 1.82 1p0aA7 LYS 2 HE2 0.07 0.08 -0.00 -0.04 2.99 3.09 1p0aA7 LYS 2 HE3 0.09 -0.02 0.02 -0.04 2.99 3.04 1p0aA7 LEU 3 H 0.14 0.21 0.15 -0.55 8.37 8.33 1p0aA7 LEU 3 HA -0.65 0.21 0.65 -0.75 4.35 3.79 1p0aA7 LEU 3 HB2 -0.85 -0.00 0.06 -0.04 1.64 0.80 1p0aA7 LEU 3 HB3 -0.16 0.02 0.16 -0.04 1.64 1.62 1p0aA7 LEU 3 HG -0.33 0.03 -0.29 -0.04 1.64 1.01 1p0aA7 LEU 3 HD13 -0.93 0.04 0.03 -0.04 0.93 0.03 1p0aA7 LEU 3 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1p0aA7 ILE 4 H -0.35 0.38 0.39 -0.55 8.25 8.11 1p0aA7 ILE 4 HA -0.15 0.24 0.97 -0.75 4.18 4.49 1p0aA7 ILE 4 HB -0.14 0.01 0.00 -0.04 1.89 1.72 1p0aA7 ILE 4 HG12 -0.21 0.08 -0.03 -0.04 1.49 1.28 1p0aA7 ILE 4 HG13 -0.19 -0.03 -0.08 -0.04 1.21 0.88 1p0aA7 ILE 4 HG23 -0.22 0.00 -0.28 -0.04 0.93 0.40 1p0aA7 ILE 4 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.55 1p0aA7 GLY 5 H -0.29 0.06 0.28 -0.55 8.43 7.94 1p0aA7 GLY 5 HA2 -0.15 0.14 0.53 -0.51 4.01 4.01 1p0aA7 GLY 5 HA3 -0.15 0.15 0.41 -0.51 4.01 3.91 1p0aA7 SER 6 H -0.10 0.80 0.28 -0.55 8.46 8.89 1p0aA7 SER 6 HA -0.12 0.04 1.22 -0.75 4.49 4.88 1p0aA7 SER 6 HB2 -0.05 -0.05 -0.12 -0.04 3.95 3.68 1p0aA7 SER 6 HB3 0.02 0.01 -0.07 -0.04 3.93 3.86 1p0aA7 CYS 7 H -0.03 0.31 -0.01 -0.55 8.50 8.23 1p0aA7 CYS 7 HA 0.02 0.28 0.51 -0.75 4.58 4.63 1p0aA7 CYS 7 HB2 0.07 0.01 -0.13 -0.04 2.97 2.88 1p0aA7 CYS 7 HB3 0.08 0.02 0.01 -0.04 2.97 3.04 1p0aA7 VAL 8 H 0.10 0.14 -0.02 -0.55 8.24 7.91 1p0aA7 VAL 8 HA 0.27 0.06 0.49 -0.75 4.13 4.20 1p0aA7 VAL 8 HB 0.08 0.03 0.13 -0.04 2.12 2.32 1p0aA7 VAL 8 HG13 0.06 -0.02 0.01 -0.04 0.97 0.97 1p0aA7 VAL 8 HG23 0.09 0.02 0.05 -0.04 0.95 1.06 1p0aA7 TRP 9 H 0.46 0.11 0.17 -0.55 7.97 8.17 1p0aA7 TRP 9 HA -0.82 0.08 0.43 -0.75 4.62 3.56 1p0aA7 TRP 9 HB2 -0.17 0.00 0.10 -0.04 3.23 3.12 1p0aA7 TRP 9 HB3 -0.34 0.02 0.05 -0.04 3.23 2.92 1p0aA7 TRP 9 HD1 -0.02 -0.03 0.13 -0.04 7.22 7.26 1p0aA7 TRP 9 HE1 0.11 0.01 0.03 -0.04 10.20 10.31 1p0aA7 TRP 9 HE3 -0.18 0.00 0.00 -0.04 7.59 7.37 1p0aA7 TRP 9 HZ2 0.07 0.00 0.01 -0.04 7.44 7.48 1p0aA7 TRP 9 HZ3 -0.04 0.01 0.00 -0.04 7.13 7.05 1p0aA7 TRP 9 HH2 0.02 0.01 0.00 -0.04 7.19 7.18 1p0aA7 GLY 10 H -0.21 0.19 0.09 -0.55 8.43 7.95 1p0aA7 GLY 10 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1p0aA7 GLY 10 HA3 0.02 0.19 0.79 -0.51 4.01 4.50 1p0aA7 ALA 11 H 0.02 0.26 -0.54 -0.55 8.40 7.59 1p0aA7 ALA 11 HA 0.01 0.03 0.35 -0.75 4.34 3.98 1p0aA7 ALA 11 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1p0aA7 VAL 12 H 0.00 0.11 0.15 -0.55 8.24 7.95 1p0aA7 VAL 12 HA 0.00 0.14 0.44 -0.75 4.13 3.96 1p0aA7 VAL 12 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1p0aA7 VAL 12 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1p0aA7 VAL 12 HG23 -0.00 0.01 0.09 -0.04 0.95 1.01 1p0aA7 ASN 13 H -0.01 0.04 -0.12 -0.55 8.53 7.89 1p0aA7 ASN 13 HA -0.04 0.24 0.64 -0.75 4.76 4.85 1p0aA7 ASN 13 HB2 -0.08 0.07 0.23 -0.04 2.88 3.06 1p0aA7 ASN 13 HB3 -0.05 0.04 0.08 -0.04 2.79 2.82 1p0aA7 ASN 13 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 1p0aA7 ASN 13 HD22 -0.08 0.14 0.01 -0.04 7.74 7.77 1p0aA7 TYR 14 H 0.06 0.50 -0.76 -0.55 8.29 7.54 1p0aA7 TYR 14 HA -0.11 0.18 0.45 -0.75 4.56 4.32 1p0aA7 TYR 14 HB2 -0.11 0.05 0.01 -0.04 3.06 2.97 1p0aA7 TYR 14 HB3 -0.15 0.04 0.07 -0.04 2.98 2.90 1p0aA7 TYR 14 HD2 -0.23 0.13 -0.26 -0.04 7.15 6.75 1p0aA7 TYR 14 HE2 -0.54 0.13 -0.12 -0.04 6.85 6.28 1p0aA7 THR 15 H -0.36 0.75 0.23 -0.55 8.28 8.36 1p0aA7 THR 15 HA -0.69 0.07 0.54 -0.75 4.39 3.55 1p0aA7 THR 15 HB -0.25 0.22 -0.12 -0.04 4.32 4.13 1p0aA7 THR 15 HG23 -0.18 0.05 -0.09 -0.04 1.22 0.95 1p0aA7 SER 16 H -0.60 0.25 -0.00 -0.55 8.46 7.57 1p0aA7 SER 16 HA -0.10 0.16 0.93 -0.75 4.49 4.73 1p0aA7 SER 16 HB2 -0.02 0.12 0.01 -0.04 3.95 4.02 1p0aA7 SER 16 HB3 -0.10 0.02 0.14 -0.04 3.93 3.95 1p0aA7 ASN 17 H -0.16 0.14 -0.38 -0.55 8.53 7.58 1p0aA7 ASN 17 HA -0.05 0.16 0.50 -0.75 4.76 4.62 1p0aA7 ASN 17 HB2 -0.09 0.14 -0.23 -0.04 2.88 2.66 1p0aA7 ASN 17 HB3 -0.11 0.03 0.02 -0.04 2.79 2.69 1p0aA7 ASN 17 HD21 -0.03 0.04 0.02 -0.04 7.03 7.03 1p0aA7 ASN 17 HD22 -0.06 0.04 0.01 -0.04 7.74 7.70 1p0aA7 CYS 18 H -0.07 0.22 -0.04 -0.55 8.50 8.05 1p0aA7 CYS 18 HA -0.09 0.15 0.40 -0.75 4.58 4.28 1p0aA7 CYS 18 HB2 -0.04 -0.04 -0.00 -0.04 2.97 2.85 1p0aA7 CYS 18 HB3 -0.09 0.08 -0.07 -0.04 2.97 2.85 1p0aA7 ASN 19 H -0.02 0.11 -0.24 -0.55 8.53 7.84 1p0aA7 ASN 19 HA -0.02 -0.00 0.28 -0.75 4.76 4.26 1p0aA7 ASN 19 HB2 0.01 0.04 0.02 -0.04 2.88 2.92 1p0aA7 ASN 19 HB3 -0.00 -0.00 0.01 -0.04 2.79 2.75 1p0aA7 ASN 19 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1p0aA7 ASN 19 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1p0aA7 ALA 20 H -0.03 0.08 -0.43 -0.55 8.40 7.48 1p0aA7 ALA 20 HA -0.01 0.14 0.44 -0.75 4.34 4.16 1p0aA7 ALA 20 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 1p0aA7 GLU 21 H -0.05 0.31 -0.07 -0.55 8.60 8.25 1p0aA7 GLU 21 HA -0.03 0.07 0.36 -0.75 4.29 3.93 1p0aA7 GLU 21 HB2 -0.07 0.03 0.06 -0.04 2.09 2.07 1p0aA7 GLU 21 HB3 -0.08 -0.10 0.17 -0.04 1.99 1.94 1p0aA7 GLU 21 HG2 -0.09 -0.03 -0.08 -0.04 2.34 2.09 1p0aA7 GLU 21 HG3 -0.07 0.03 -0.31 -0.04 2.34 1.94 1p0aA7 CYS 22 H -0.06 0.90 -0.10 -0.55 8.50 8.69 1p0aA7 CYS 22 HA -0.12 0.02 0.33 -0.75 4.58 4.06 1p0aA7 CYS 22 HB2 -0.05 0.02 -0.19 -0.04 2.97 2.71 1p0aA7 CYS 22 HB3 -0.13 0.01 0.02 -0.04 2.97 2.84 1p0aA7 LYS 23 H 0.01 0.31 -0.41 -0.55 8.42 7.76 1p0aA7 LYS 23 HA 0.06 0.15 0.30 -0.75 4.32 4.07 1p0aA7 LYS 23 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1p0aA7 LYS 23 HB3 0.01 0.08 0.16 -0.04 1.79 1.99 1p0aA7 LYS 23 HG2 0.01 -0.08 0.00 -0.04 1.46 1.35 1p0aA7 LYS 23 HG3 0.01 0.00 -0.15 -0.04 1.46 1.28 1p0aA7 LYS 23 HD2 0.03 0.08 0.09 -0.04 1.69 1.84 1p0aA7 LYS 23 HD3 0.02 0.07 0.02 -0.04 1.68 1.75 1p0aA7 LYS 23 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1p0aA7 LYS 23 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1p0aA7 ARG 24 H 0.02 0.47 -0.21 -0.55 8.46 8.18 1p0aA7 ARG 24 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1p0aA7 ARG 24 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 1p0aA7 ARG 24 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1p0aA7 ARG 24 HG2 -0.00 -0.04 0.00 -0.04 1.67 1.58 1p0aA7 ARG 24 HG3 -0.00 0.38 0.02 -0.04 1.67 2.03 1p0aA7 ARG 24 HD2 -0.02 -0.08 -0.12 -0.04 3.22 2.97 1p0aA7 ARG 24 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.05 1p0aA7 ARG 25 H 0.07 0.56 -0.05 -0.55 8.46 8.48 1p0aA7 ARG 25 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 1p0aA7 ARG 25 HB2 0.34 0.04 0.09 -0.04 1.90 2.32 1p0aA7 ARG 25 HB3 0.26 -0.04 0.00 -0.04 1.80 1.98 1p0aA7 ARG 25 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 1p0aA7 ARG 25 HG3 0.04 0.26 0.04 -0.04 1.67 1.96 1p0aA7 ARG 25 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 1p0aA7 ARG 25 HD3 0.10 0.00 -0.03 -0.04 3.22 3.24 1p0aA7 GLY 26 H 0.15 0.26 -0.34 -0.55 8.43 7.95 1p0aA7 GLY 26 HA2 0.00 0.10 0.24 -0.51 4.01 3.84 1p0aA7 GLY 26 HA3 -0.06 0.12 0.96 -0.51 4.01 4.53 1p0aA7 TYR 27 H 0.23 0.39 0.18 -0.55 8.29 8.55 1p0aA7 TYR 27 HA -0.00 0.15 0.86 -0.75 4.56 4.81 1p0aA7 TYR 27 HB2 -0.01 -0.04 -0.06 -0.04 3.06 2.91 1p0aA7 TYR 27 HB3 -0.01 0.24 0.19 -0.04 2.98 3.37 1p0aA7 TYR 27 HD2 0.00 0.07 -0.12 -0.04 7.15 7.06 1p0aA7 TYR 27 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1p0aA7 LYS 28 H 0.15 0.52 0.25 -0.55 8.42 8.79 1p0aA7 LYS 28 HA 0.03 0.11 0.47 -0.75 4.32 4.18 1p0aA7 LYS 28 HB2 0.02 -0.12 -0.18 -0.04 1.87 1.55 1p0aA7 LYS 28 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.69 1p0aA7 LYS 28 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.37 1p0aA7 LYS 28 HG3 0.02 -0.00 -0.13 -0.04 1.46 1.30 1p0aA7 LYS 28 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1p0aA7 LYS 28 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 1p0aA7 LYS 28 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1p0aA7 LYS 28 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1p0aA7 GLY 29 H 0.03 0.28 0.10 -0.55 8.43 8.29 1p0aA7 GLY 29 HA2 -0.00 0.19 0.34 -0.51 4.01 4.03 1p0aA7 GLY 29 HA3 -0.04 0.05 0.38 -0.51 4.01 3.89 1p0aA7 GLY 30 H -0.05 0.33 0.22 -0.55 8.43 8.39 1p0aA7 GLY 30 HA2 -0.05 0.15 0.82 -0.51 4.01 4.42 1p0aA7 GLY 30 HA3 -0.02 -0.07 0.15 -0.51 4.01 3.56 1p0aA7 HIS 31 H 0.28 0.35 0.27 -0.55 8.41 8.76 1p0aA7 HIS 31 HA 0.03 0.10 0.57 -0.75 4.63 4.58 1p0aA7 HIS 31 HB2 0.04 0.01 0.15 -0.04 3.26 3.42 1p0aA7 HIS 31 HB3 0.03 0.08 -0.13 -0.04 3.20 3.14 1p0aA7 HIS 31 HD2 0.12 0.19 0.02 -0.04 6.97 7.25 1p0aA7 HIS 31 HE1 0.00 0.01 -0.08 -0.04 7.75 7.65 1p0aA7 CYS 32 H 0.21 -0.08 0.22 -0.55 8.50 8.31 1p0aA7 CYS 32 HA 0.13 -0.24 0.53 -0.75 4.58 4.25 1p0aA7 CYS 32 HB2 0.07 -0.06 -0.07 -0.04 2.97 2.87 1p0aA7 CYS 32 HB3 0.07 0.30 0.13 -0.04 2.97 3.43 1p0aA7 GLY 33 H 0.13 0.13 0.30 -0.55 8.43 8.44 1p0aA7 GLY 33 HA2 -0.08 0.14 0.32 -0.51 4.01 3.88 1p0aA7 GLY 33 HA3 0.12 0.08 0.75 -0.51 4.01 4.44 1p0aA7 SER 34 H -0.18 0.18 0.10 -0.55 8.46 8.01 1p0aA7 SER 34 HA -0.05 0.09 0.39 -0.75 4.49 4.16 1p0aA7 SER 34 HB2 -0.05 0.08 0.29 -0.04 3.95 4.23 1p0aA7 SER 34 HB3 -0.39 0.04 0.09 -0.04 3.93 3.62 1p0aA7 PHE 35 H -0.34 0.14 0.13 -0.55 8.34 7.71 1p0aA7 PHE 35 HA -0.01 0.12 0.39 -0.75 4.62 4.36 1p0aA7 PHE 35 HB2 0.01 0.08 0.04 -0.04 3.15 3.23 1p0aA7 PHE 35 HB3 -0.00 0.02 0.12 -0.04 3.06 3.16 1p0aA7 PHE 35 HD2 0.03 0.07 -0.07 -0.04 7.28 7.27 1p0aA7 PHE 35 HE2 0.04 0.05 -0.02 -0.04 7.38 7.41 1p0aA7 PHE 35 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1p0aA7 LEU 36 H -0.38 -0.04 -0.28 -0.55 8.37 7.12 1p0aA7 LEU 36 HA 0.09 0.24 0.78 -0.75 4.35 4.71 1p0aA7 LEU 36 HB2 0.29 -0.06 0.02 -0.04 1.64 1.85 1p0aA7 LEU 36 HB3 0.12 0.04 0.21 -0.04 1.64 1.98 1p0aA7 LEU 36 HG 0.43 -0.09 -0.35 -0.04 1.64 1.59 1p0aA7 LEU 36 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.02 1p0aA7 LEU 36 HD23 0.10 0.08 0.07 -0.04 0.89 1.10 1p0aA7 ASN 37 H -0.07 0.25 -0.26 -0.55 8.53 7.91 1p0aA7 ASN 37 HA 0.01 0.44 0.61 -0.75 4.76 5.07 1p0aA7 ASN 37 HB2 0.02 0.03 -0.10 -0.04 2.88 2.78 1p0aA7 ASN 37 HB3 0.03 0.19 0.21 -0.04 2.79 3.17 1p0aA7 ASN 37 HD21 0.03 0.07 0.02 -0.04 7.03 7.12 1p0aA7 ASN 37 HD22 0.06 -0.06 -0.01 -0.04 7.74 7.69 1p0aA7 VAL 38 H 0.02 0.14 0.10 -0.55 8.24 7.94 1p0aA7 VAL 38 HA 0.01 0.05 0.47 -0.75 4.13 3.91 1p0aA7 VAL 38 HB -0.06 0.32 -0.05 -0.04 2.12 2.29 1p0aA7 VAL 38 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.60 1p0aA7 VAL 38 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1p0aA7 ASN 39 H 0.02 0.09 0.11 -0.55 8.53 8.20 1p0aA7 ASN 39 HA -0.23 0.27 1.06 -0.75 4.76 5.11 1p0aA7 ASN 39 HB2 0.00 -0.08 0.02 -0.04 2.88 2.78 1p0aA7 ASN 39 HB3 -1.00 0.13 -0.03 -0.04 2.79 1.84 1p0aA7 ASN 39 HD21 0.20 -0.07 -0.01 -0.04 7.03 7.11 1p0aA7 ASN 39 HD22 0.03 0.06 -0.05 -0.04 7.74 7.75 1p0aA7 CYS 40 H -0.38 0.82 0.21 -0.55 8.50 8.60 1p0aA7 CYS 40 HA -0.12 -0.00 0.71 -0.75 4.58 4.42 1p0aA7 CYS 40 HB2 -0.20 0.02 -0.26 -0.04 2.97 2.49 1p0aA7 CYS 40 HB3 -0.20 -0.02 -0.02 -0.04 2.97 2.69 1p0aA7 TRP 41 H 0.16 0.08 0.17 -0.55 7.97 7.84 1p0aA7 TRP 41 HA -0.03 0.37 0.80 -0.75 4.62 5.01 1p0aA7 TRP 41 HB2 0.09 0.32 0.06 -0.04 3.23 3.66 1p0aA7 TRP 41 HB3 0.06 0.00 -0.19 -0.04 3.23 3.06 1p0aA7 TRP 41 HD1 -0.06 0.02 -0.78 -0.04 7.22 6.36 1p0aA7 TRP 41 HE1 -0.09 -0.15 -0.13 -0.04 10.20 9.79 1p0aA7 TRP 41 HE3 0.00 0.04 -0.69 -0.04 7.59 6.90 1p0aA7 TRP 41 HZ2 -0.04 -0.06 -0.04 -0.04 7.44 7.25 1p0aA7 TRP 41 HZ3 0.01 0.07 -0.03 -0.04 7.13 7.13 1p0aA7 TRP 41 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 1p0aA7 CYS 42 H 0.05 0.85 0.31 -0.55 8.50 9.16 1p0aA7 CYS 42 HA -0.05 0.04 0.86 -0.75 4.58 4.68 1p0aA7 CYS 42 HB2 -0.47 -0.01 0.14 -0.04 2.97 2.59 1p0aA7 CYS 42 HB3 -0.45 0.13 0.04 -0.04 2.97 2.65 1p0aA7 GLU 43 H -0.09 0.41 0.07 -0.55 8.60 8.44 1p0aA7 GLU 43 HA 0.00 0.16 0.49 -0.75 4.29 4.18 1p0aA7 GLU 43 HB2 -0.14 -0.13 -0.06 -0.04 2.09 1.72 1p0aA7 GLU 43 HB3 -0.06 0.06 -0.08 -0.04 1.99 1.87 1p0aA7 GLU 43 HG2 -0.87 -0.03 -0.15 -0.04 2.34 1.25 1p0aA7 GLU 43 HG3 -0.32 0.02 -0.11 -0.04 2.34 1.90 1p0aA7 THR 44 H 0.07 0.34 0.10 -0.55 8.28 8.25 1p0aA7 THR 44 HA 0.11 0.08 0.63 -0.75 4.39 4.46 1p0aA7 THR 44 HB 0.42 0.04 -0.27 -0.04 4.32 4.47 1p0aA7 THR 44 HG23 0.13 0.01 -0.01 -0.04 1.22 1.31