============================================================================= 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 -9.675 12.550 3.942 -99.200 -91.000 TRP6 9 1.020 -10.013 14.189 5.603 -99.200 -91.000 TYR 14 0.840 -8.085 8.276 1.799 -99.200 -91.000 TYR 27 0.840 -0.645 -7.830 -2.972 -99.200 -91.000 HIS 31 0.900 5.674 0.443 1.987 -99.200 -91.000 PHE 35 1.000 12.167 6.840 0.183 -99.200 -91.000 TRP 41 1.040 3.261 3.018 -3.908 -99.200 -91.000 TRP6 41 1.020 3.512 2.460 -6.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0aA6 ASP 1 HA 0.22 0.11 0.23 -0.75 4.63 4.44 1p0aA6 ASP 1 HB2 -0.14 -0.01 -0.05 -0.04 2.71 2.46 1p0aA6 ASP 1 HB3 0.45 -0.08 -0.26 -0.04 2.70 2.77 1p0aA6 LYS 2 H 0.31 0.51 0.16 -0.55 8.42 8.85 1p0aA6 LYS 2 HA 0.33 0.19 0.99 -0.75 4.32 5.07 1p0aA6 LYS 2 HB2 0.28 0.05 -0.04 -0.04 1.87 2.11 1p0aA6 LYS 2 HB3 0.23 -0.07 0.08 -0.04 1.79 1.99 1p0aA6 LYS 2 HG2 0.08 0.08 -0.27 -0.04 1.46 1.30 1p0aA6 LYS 2 HG3 0.14 -0.01 0.05 -0.04 1.46 1.60 1p0aA6 LYS 2 HD2 0.44 -0.03 -0.05 -0.04 1.69 2.00 1p0aA6 LYS 2 HD3 0.16 0.01 -0.04 -0.04 1.68 1.78 1p0aA6 LYS 2 HE2 0.21 0.01 -0.04 -0.04 2.99 3.13 1p0aA6 LYS 2 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.06 1p0aA6 LEU 3 H 0.12 0.18 0.14 -0.55 8.37 8.26 1p0aA6 LEU 3 HA -0.81 0.12 0.60 -0.75 4.35 3.50 1p0aA6 LEU 3 HB2 -1.05 0.02 0.07 -0.04 1.64 0.64 1p0aA6 LEU 3 HB3 -0.23 0.01 0.14 -0.04 1.64 1.52 1p0aA6 LEU 3 HG -0.33 0.02 -0.30 -0.04 1.64 1.00 1p0aA6 LEU 3 HD13 -0.95 -0.02 0.05 -0.04 0.93 -0.04 1p0aA6 LEU 3 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1p0aA6 ILE 4 H -0.36 0.35 0.39 -0.55 8.25 8.08 1p0aA6 ILE 4 HA -0.12 0.22 0.96 -0.75 4.18 4.48 1p0aA6 ILE 4 HB -0.12 -0.02 -0.01 -0.04 1.89 1.71 1p0aA6 ILE 4 HG12 -0.16 0.12 -0.02 -0.04 1.49 1.39 1p0aA6 ILE 4 HG13 -0.15 -0.00 -0.09 -0.04 1.21 0.93 1p0aA6 ILE 4 HG23 -0.15 0.00 -0.23 -0.04 0.93 0.51 1p0aA6 ILE 4 HD13 -0.12 -0.04 -0.14 -0.04 0.88 0.54 1p0aA6 GLY 5 H -0.27 0.20 0.32 -0.55 8.43 8.13 1p0aA6 GLY 5 HA2 -0.11 0.10 0.42 -0.51 4.01 3.91 1p0aA6 GLY 5 HA3 -0.09 0.16 0.45 -0.51 4.01 4.02 1p0aA6 SER 6 H -0.00 0.81 0.32 -0.55 8.46 9.05 1p0aA6 SER 6 HA -0.03 -0.00 1.05 -0.75 4.49 4.76 1p0aA6 SER 6 HB2 0.01 0.07 -0.03 -0.04 3.95 3.96 1p0aA6 SER 6 HB3 0.11 0.07 -0.07 -0.04 3.93 3.99 1p0aA6 CYS 7 H 0.06 0.40 0.24 -0.55 8.50 8.65 1p0aA6 CYS 7 HA 0.14 0.43 0.82 -0.75 4.58 5.21 1p0aA6 CYS 7 HB2 0.05 -0.12 -0.05 -0.04 2.97 2.82 1p0aA6 CYS 7 HB3 0.10 0.21 0.01 -0.04 2.97 3.25 1p0aA6 VAL 8 H 0.16 -0.02 -0.25 -0.55 8.24 7.58 1p0aA6 VAL 8 HA 0.12 0.14 0.65 -0.75 4.13 4.29 1p0aA6 VAL 8 HB 0.04 -0.05 -0.05 -0.04 2.12 2.02 1p0aA6 VAL 8 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 1p0aA6 VAL 8 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 1p0aA6 TRP 9 H 0.11 0.21 0.08 -0.55 7.97 7.82 1p0aA6 TRP 9 HA -1.36 0.07 0.42 -0.75 4.62 3.00 1p0aA6 TRP 9 HB2 -0.23 0.03 0.10 -0.04 3.23 3.09 1p0aA6 TRP 9 HB3 -0.17 0.02 0.20 -0.04 3.23 3.24 1p0aA6 TRP 9 HD1 -0.67 -0.01 -0.04 -0.04 7.22 6.46 1p0aA6 TRP 9 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.10 1p0aA6 TRP 9 HE3 -0.05 0.00 0.06 -0.04 7.59 7.56 1p0aA6 TRP 9 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.39 1p0aA6 TRP 9 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1p0aA6 TRP 9 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 1p0aA6 GLY 10 H -0.24 0.61 -0.10 -0.55 8.43 8.15 1p0aA6 GLY 10 HA2 -0.29 0.03 0.27 -0.51 4.01 3.51 1p0aA6 GLY 10 HA3 -0.23 0.08 0.43 -0.51 4.01 3.78 1p0aA6 ALA 11 H -0.09 0.24 0.18 -0.55 8.40 8.18 1p0aA6 ALA 11 HA -0.03 0.11 0.51 -0.75 4.34 4.17 1p0aA6 ALA 11 HB3 0.00 0.02 -0.13 -0.04 1.41 1.27 1p0aA6 VAL 12 H -0.00 0.14 0.11 -0.55 8.24 7.94 1p0aA6 VAL 12 HA 0.02 0.02 0.49 -0.75 4.13 3.90 1p0aA6 VAL 12 HB -0.00 0.02 0.11 -0.04 2.12 2.21 1p0aA6 VAL 12 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1p0aA6 VAL 12 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 1p0aA6 ASN 13 H 0.04 0.10 0.23 -0.55 8.53 8.35 1p0aA6 ASN 13 HA 0.03 0.05 0.40 -0.75 4.76 4.48 1p0aA6 ASN 13 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.76 1p0aA6 ASN 13 HB3 -0.01 0.15 0.22 -0.04 2.79 3.10 1p0aA6 ASN 13 HD21 -0.06 -0.11 0.16 -0.04 7.03 6.98 1p0aA6 ASN 13 HD22 -0.06 0.46 0.32 -0.04 7.74 8.41 1p0aA6 TYR 14 H 0.16 0.03 0.11 -0.55 8.29 8.04 1p0aA6 TYR 14 HA 0.02 0.22 0.59 -0.75 4.56 4.63 1p0aA6 TYR 14 HB2 0.07 0.08 0.12 -0.04 3.06 3.29 1p0aA6 TYR 14 HB3 0.08 -0.07 0.12 -0.04 2.98 3.06 1p0aA6 TYR 14 HD2 0.12 0.10 -0.15 -0.04 7.15 7.18 1p0aA6 TYR 14 HE2 0.02 0.12 -0.36 -0.04 6.85 6.59 1p0aA6 THR 15 H -0.15 0.86 0.28 -0.55 8.28 8.72 1p0aA6 THR 15 HA -0.40 0.04 0.64 -0.75 4.39 3.92 1p0aA6 THR 15 HB -0.13 -0.05 -0.13 -0.04 4.32 3.97 1p0aA6 THR 15 HG23 -0.13 -0.04 -0.23 -0.04 1.22 0.77 1p0aA6 SER 16 H -0.40 0.10 0.07 -0.55 8.46 7.69 1p0aA6 SER 16 HA -0.12 0.29 0.97 -0.75 4.49 4.87 1p0aA6 SER 16 HB2 -0.28 0.06 -0.02 -0.04 3.95 3.67 1p0aA6 SER 16 HB3 -0.18 -0.04 0.11 -0.04 3.93 3.78 1p0aA6 ASN 17 H -0.15 0.11 0.07 -0.55 8.53 8.02 1p0aA6 ASN 17 HA -0.05 0.17 0.57 -0.75 4.76 4.70 1p0aA6 ASN 17 HB2 -0.07 0.05 0.16 -0.04 2.88 2.97 1p0aA6 ASN 17 HB3 -0.05 -0.02 0.18 -0.04 2.79 2.86 1p0aA6 ASN 17 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 1p0aA6 ASN 17 HD22 -0.04 0.06 0.00 -0.04 7.74 7.72 1p0aA6 CYS 18 H -0.06 0.60 -0.73 -0.55 8.50 7.76 1p0aA6 CYS 18 HA -0.08 0.12 0.26 -0.75 4.58 4.14 1p0aA6 CYS 18 HB2 -0.00 -0.08 -0.00 -0.04 2.97 2.84 1p0aA6 CYS 18 HB3 -0.05 0.05 -0.14 -0.04 2.97 2.79 1p0aA6 ASN 19 H -0.01 0.18 -0.13 -0.55 8.53 8.03 1p0aA6 ASN 19 HA -0.01 0.03 0.24 -0.75 4.76 4.28 1p0aA6 ASN 19 HB2 0.02 0.08 -0.00 -0.04 2.88 2.94 1p0aA6 ASN 19 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 1p0aA6 ASN 19 HD21 0.02 0.21 0.24 -0.04 7.03 7.46 1p0aA6 ASN 19 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 1p0aA6 ALA 20 H -0.02 0.06 -0.43 -0.55 8.40 7.46 1p0aA6 ALA 20 HA -0.01 0.09 0.33 -0.75 4.34 3.99 1p0aA6 ALA 20 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1p0aA6 GLU 21 H -0.04 0.30 -0.21 -0.55 8.60 8.11 1p0aA6 GLU 21 HA -0.02 0.09 0.51 -0.75 4.29 4.12 1p0aA6 GLU 21 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.07 1p0aA6 GLU 21 HB3 -0.07 0.04 0.08 -0.04 1.99 1.99 1p0aA6 GLU 21 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 1p0aA6 GLU 21 HG3 -0.03 0.00 0.04 -0.04 2.34 2.32 1p0aA6 CYS 22 H -0.07 0.80 -0.01 -0.55 8.50 8.67 1p0aA6 CYS 22 HA -0.29 0.03 0.37 -0.75 4.58 3.94 1p0aA6 CYS 22 HB2 -0.05 -0.04 -0.04 -0.04 2.97 2.79 1p0aA6 CYS 22 HB3 -0.15 0.11 0.08 -0.04 2.97 2.97 1p0aA6 LYS 23 H -0.00 0.68 -0.20 -0.55 8.42 8.35 1p0aA6 LYS 23 HA 0.06 0.10 0.29 -0.75 4.32 4.02 1p0aA6 LYS 23 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1p0aA6 LYS 23 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1p0aA6 LYS 23 HG2 0.02 0.02 -0.15 -0.04 1.46 1.31 1p0aA6 LYS 23 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1p0aA6 LYS 23 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1p0aA6 LYS 23 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1p0aA6 LYS 23 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.85 1p0aA6 LYS 23 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 1p0aA6 ARG 24 H 0.01 0.29 -0.37 -0.55 8.46 7.84 1p0aA6 ARG 24 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1p0aA6 ARG 24 HB2 0.00 0.15 0.20 -0.04 1.90 2.21 1p0aA6 ARG 24 HB3 0.01 0.05 0.22 -0.04 1.80 2.03 1p0aA6 ARG 24 HG2 0.02 0.02 -0.15 -0.04 1.67 1.52 1p0aA6 ARG 24 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1p0aA6 ARG 24 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1p0aA6 ARG 24 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1p0aA6 ARG 25 H 0.06 0.66 -0.07 -0.55 8.46 8.56 1p0aA6 ARG 25 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 1p0aA6 ARG 25 HB2 0.39 0.05 0.10 -0.04 1.90 2.40 1p0aA6 ARG 25 HB3 0.30 -0.05 0.01 -0.04 1.80 2.02 1p0aA6 ARG 25 HG2 0.07 -0.06 0.03 -0.04 1.67 1.67 1p0aA6 ARG 25 HG3 0.03 0.32 0.06 -0.04 1.67 2.03 1p0aA6 ARG 25 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1p0aA6 ARG 25 HD3 0.16 -0.01 -0.02 -0.04 3.22 3.30 1p0aA6 GLY 26 H 0.18 0.21 -0.36 -0.55 8.43 7.92 1p0aA6 GLY 26 HA2 0.06 0.12 0.25 -0.51 4.01 3.92 1p0aA6 GLY 26 HA3 0.02 0.12 0.94 -0.51 4.01 4.59 1p0aA6 TYR 27 H 0.34 0.39 0.17 -0.55 8.29 8.64 1p0aA6 TYR 27 HA 0.01 0.13 0.62 -0.75 4.56 4.56 1p0aA6 TYR 27 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 1p0aA6 TYR 27 HB3 0.02 0.06 0.20 -0.04 2.98 3.21 1p0aA6 TYR 27 HD2 0.03 0.07 -0.06 -0.04 7.15 7.14 1p0aA6 TYR 27 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 1p0aA6 LYS 28 H 0.17 0.38 0.19 -0.55 8.42 8.61 1p0aA6 LYS 28 HA 0.03 0.12 0.46 -0.75 4.32 4.18 1p0aA6 LYS 28 HB2 0.04 0.02 -0.22 -0.04 1.87 1.67 1p0aA6 LYS 28 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.64 1p0aA6 LYS 28 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1p0aA6 LYS 28 HG3 0.02 -0.10 -0.08 -0.04 1.46 1.25 1p0aA6 LYS 28 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1p0aA6 LYS 28 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 1p0aA6 LYS 28 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 1p0aA6 LYS 28 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1p0aA6 GLY 29 H 0.08 0.27 0.01 -0.55 8.43 8.24 1p0aA6 GLY 29 HA2 0.02 0.15 0.23 -0.51 4.01 3.90 1p0aA6 GLY 29 HA3 -0.01 0.06 0.40 -0.51 4.01 3.94 1p0aA6 GLY 30 H -0.01 0.37 0.18 -0.55 8.43 8.42 1p0aA6 GLY 30 HA2 0.05 0.07 0.73 -0.51 4.01 4.35 1p0aA6 GLY 30 HA3 0.03 -0.05 0.31 -0.51 4.01 3.79 1p0aA6 HIS 31 H 0.41 0.40 0.21 -0.55 8.41 8.89 1p0aA6 HIS 31 HA 0.04 0.18 0.76 -0.75 4.63 4.86 1p0aA6 HIS 31 HB2 0.04 0.01 0.14 -0.04 3.26 3.41 1p0aA6 HIS 31 HB3 0.03 0.06 -0.11 -0.04 3.20 3.14 1p0aA6 HIS 31 HD2 0.14 0.21 0.06 -0.04 6.97 7.33 1p0aA6 HIS 31 HE1 0.01 0.04 -0.09 -0.04 7.75 7.67 1p0aA6 CYS 32 H 0.17 -0.04 0.11 -0.55 8.50 8.19 1p0aA6 CYS 32 HA 0.08 -0.05 0.41 -0.75 4.58 4.27 1p0aA6 CYS 32 HB2 0.05 -0.01 0.04 -0.04 2.97 3.01 1p0aA6 CYS 32 HB3 0.06 0.24 -0.11 -0.04 2.97 3.12 1p0aA6 GLY 33 H 0.06 0.17 0.17 -0.55 8.43 8.28 1p0aA6 GLY 33 HA2 0.02 -0.05 0.41 -0.51 4.01 3.89 1p0aA6 GLY 33 HA3 0.18 0.29 0.29 -0.51 4.01 4.25 1p0aA6 SER 34 H 0.05 0.14 0.07 -0.55 8.46 8.17 1p0aA6 SER 34 HA 0.07 0.13 0.54 -0.75 4.49 4.48 1p0aA6 SER 34 HB2 0.05 0.07 -0.17 -0.04 3.95 3.87 1p0aA6 SER 34 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 1p0aA6 PHE 35 H 0.11 0.24 -0.00 -0.55 8.34 8.13 1p0aA6 PHE 35 HA -0.02 0.15 0.70 -0.75 4.62 4.71 1p0aA6 PHE 35 HB2 -0.04 0.08 -0.10 -0.04 3.15 3.05 1p0aA6 PHE 35 HB3 -0.08 -0.01 0.11 -0.04 3.06 3.04 1p0aA6 PHE 35 HD2 -0.05 0.01 0.04 -0.04 7.28 7.24 1p0aA6 PHE 35 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 1p0aA6 PHE 35 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 1p0aA6 LEU 36 H -0.02 0.18 0.00 -0.55 8.37 7.99 1p0aA6 LEU 36 HA -0.09 0.02 0.28 -0.75 4.35 3.81 1p0aA6 LEU 36 HB2 -0.49 0.23 0.08 -0.04 1.64 1.42 1p0aA6 LEU 36 HB3 -0.21 -0.00 0.20 -0.04 1.64 1.58 1p0aA6 LEU 36 HG -0.55 -0.07 -0.26 -0.04 1.64 0.73 1p0aA6 LEU 36 HD13 -0.33 0.01 -0.03 -0.04 0.93 0.54 1p0aA6 LEU 36 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 1p0aA6 ASN 37 H 0.01 0.05 -0.29 -0.55 8.53 7.75 1p0aA6 ASN 37 HA 0.08 0.05 0.47 -0.75 4.76 4.60 1p0aA6 ASN 37 HB2 -0.04 0.25 -0.38 -0.04 2.88 2.67 1p0aA6 ASN 37 HB3 0.13 -0.04 -0.12 -0.04 2.79 2.72 1p0aA6 ASN 37 HD21 -0.01 0.11 0.02 -0.04 7.03 7.11 1p0aA6 ASN 37 HD22 0.57 -0.03 0.00 -0.04 7.74 8.24 1p0aA6 VAL 38 H 0.12 0.14 0.11 -0.55 8.24 8.06 1p0aA6 VAL 38 HA 0.09 0.27 0.74 -0.75 4.13 4.47 1p0aA6 VAL 38 HB 0.06 -0.03 0.05 -0.04 2.12 2.16 1p0aA6 VAL 38 HG13 0.04 0.01 -0.08 -0.04 0.97 0.91 1p0aA6 VAL 38 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 1p0aA6 ASN 39 H 0.19 -0.04 0.03 -0.55 8.53 8.16 1p0aA6 ASN 39 HA -0.06 -0.04 0.59 -0.75 4.76 4.50 1p0aA6 ASN 39 HB2 -0.11 0.00 -0.04 -0.04 2.88 2.70 1p0aA6 ASN 39 HB3 -0.54 0.17 0.11 -0.04 2.79 2.49 1p0aA6 ASN 39 HD21 0.35 0.03 0.03 -0.04 7.03 7.39 1p0aA6 ASN 39 HD22 0.10 0.03 0.02 -0.04 7.74 7.86 1p0aA6 CYS 40 H -0.23 0.80 0.41 -0.55 8.50 8.93 1p0aA6 CYS 40 HA 0.04 0.25 0.63 -0.75 4.58 4.74 1p0aA6 CYS 40 HB2 -0.05 -0.01 -0.28 -0.04 2.97 2.59 1p0aA6 CYS 40 HB3 -0.12 -0.09 -0.08 -0.04 2.97 2.65 1p0aA6 TRP 41 H 0.29 0.62 0.24 -0.55 7.97 8.57 1p0aA6 TRP 41 HA 0.03 0.28 0.96 -0.75 4.62 5.13 1p0aA6 TRP 41 HB2 0.14 -0.01 -0.05 -0.04 3.23 3.27 1p0aA6 TRP 41 HB3 0.12 0.03 -0.26 -0.04 3.23 3.08 1p0aA6 TRP 41 HD1 -0.03 0.26 -0.10 -0.04 7.22 7.31 1p0aA6 TRP 41 HE1 -0.00 -0.14 -0.17 -0.04 10.20 9.85 1p0aA6 TRP 41 HE3 0.06 -0.02 -0.77 -0.04 7.59 6.81 1p0aA6 TRP 41 HZ2 0.01 -0.05 -0.05 -0.04 7.44 7.30 1p0aA6 TRP 41 HZ3 0.04 0.06 -0.07 -0.04 7.13 7.11 1p0aA6 TRP 41 HH2 0.02 0.00 -0.03 -0.04 7.19 7.13 1p0aA6 CYS 42 H 0.13 0.76 0.27 -0.55 8.50 9.11 1p0aA6 CYS 42 HA 0.02 -0.02 0.74 -0.75 4.58 4.57 1p0aA6 CYS 42 HB2 -0.24 0.04 0.17 -0.04 2.97 2.90 1p0aA6 CYS 42 HB3 -0.45 0.10 0.06 -0.04 2.97 2.64 1p0aA6 GLU 43 H 0.01 0.26 -0.07 -0.55 8.60 8.26 1p0aA6 GLU 43 HA -0.01 0.10 0.33 -0.75 4.29 3.95 1p0aA6 GLU 43 HB2 -0.05 -0.17 -0.14 -0.04 2.09 1.69 1p0aA6 GLU 43 HB3 -0.09 0.07 -0.13 -0.04 1.99 1.80 1p0aA6 GLU 43 HG2 -0.84 0.09 -0.14 -0.04 2.34 1.42 1p0aA6 GLU 43 HG3 -0.34 -0.16 -0.29 -0.04 2.34 1.51 1p0aA6 THR 44 H 0.06 0.30 0.10 -0.55 8.28 8.20 1p0aA6 THR 44 HA 0.08 0.07 0.38 -0.75 4.39 4.17 1p0aA6 THR 44 HB 0.16 0.12 -0.08 -0.04 4.32 4.48 1p0aA6 THR 44 HG23 0.05 0.00 0.01 -0.04 1.22 1.24